Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385331/Gau-525393.inp" -scrdir="/scratch/webmo-1704971/385331/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 525394. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- C2H6O2 1,2-ethanediol gGg ------------------------- 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 1.51571 B2 1.42669 B3 0.96189 B4 1.09576 B5 1.09576 B6 1.42669 B7 0.96189 B8 1.09576 B9 1.09576 A1 107.04977 A2 108.95129 A3 109.32916 A4 109.32916 A5 107.04977 A6 108.95129 A7 109.32916 A8 109.32916 D1 60. D2 120.74805 D3 -120.74805 D4 60. D5 60. D6 -179.25195 D7 -60.74805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5157 estimate D2E/DX2 ! ! R2 R(1,7) 1.4267 estimate D2E/DX2 ! ! R3 R(1,9) 1.0958 estimate D2E/DX2 ! ! R4 R(1,10) 1.0958 estimate D2E/DX2 ! ! R5 R(2,3) 1.4267 estimate D2E/DX2 ! ! R6 R(2,5) 1.0958 estimate D2E/DX2 ! ! R7 R(2,6) 1.0958 estimate D2E/DX2 ! ! R8 R(3,4) 0.9619 estimate D2E/DX2 ! ! R9 R(7,8) 0.9619 estimate D2E/DX2 ! ! A1 A(2,1,7) 107.0498 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.3292 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.3292 estimate D2E/DX2 ! ! A4 A(7,1,9) 111.358 estimate D2E/DX2 ! ! A5 A(7,1,10) 111.358 estimate D2E/DX2 ! ! A6 A(9,1,10) 108.3837 estimate D2E/DX2 ! ! A7 A(1,2,3) 107.0498 estimate D2E/DX2 ! ! A8 A(1,2,5) 109.3292 estimate D2E/DX2 ! ! A9 A(1,2,6) 109.3292 estimate D2E/DX2 ! ! A10 A(3,2,5) 111.358 estimate D2E/DX2 ! ! A11 A(3,2,6) 111.358 estimate D2E/DX2 ! ! A12 A(5,2,6) 108.3837 estimate D2E/DX2 ! ! A13 A(2,3,4) 108.9513 estimate D2E/DX2 ! ! A14 A(1,7,8) 108.9513 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 60.0 estimate D2E/DX2 ! ! D2 D(7,1,2,5) -179.252 estimate D2E/DX2 ! ! D3 D(7,1,2,6) -60.748 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -179.252 estimate D2E/DX2 ! ! D5 D(9,1,2,5) -58.5039 estimate D2E/DX2 ! ! D6 D(9,1,2,6) 60.0 estimate D2E/DX2 ! ! D7 D(10,1,2,3) -60.748 estimate D2E/DX2 ! ! D8 D(10,1,2,5) 60.0 estimate D2E/DX2 ! ! D9 D(10,1,2,6) 178.5039 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 60.0 estimate D2E/DX2 ! ! D11 D(9,1,7,8) -59.4503 estimate D2E/DX2 ! ! D12 D(10,1,7,8) 179.4503 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(5,2,3,4) -59.4503 estimate D2E/DX2 ! ! D15 D(6,2,3,4) 179.4503 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 1.515711 3 8 0 1.363986 0.000000 1.934019 4 1 0 1.796014 0.787867 1.590728 5 1 0 -0.528645 0.888642 1.878402 6 1 0 -0.528645 -0.888642 1.878402 7 8 0 0.681993 -1.181246 -0.418308 8 1 0 0.215694 -1.949328 -0.075017 9 1 0 -1.033909 0.013499 -0.362692 10 1 0 0.505264 0.902141 -0.362692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515711 0.000000 3 O 2.366619 1.426688 0.000000 4 H 2.525236 1.962659 0.961890 0.000000 5 H 2.144189 1.095763 2.091609 2.344558 0.000000 6 H 2.144189 1.095763 2.091609 2.880535 1.777284 7 O 1.426688 2.366619 2.719173 3.025670 3.320386 8 H 1.962659 2.525236 3.025670 3.572724 3.524764 9 H 1.095763 2.144189 3.320386 3.524764 2.458387 10 H 1.095763 2.144189 2.612688 2.344129 2.468127 6 7 8 9 10 6 H 0.000000 7 O 2.612688 0.000000 8 H 2.344129 0.961890 0.000000 9 H 2.468127 2.091609 2.344558 0.000000 10 H 3.049324 2.091609 2.880535 1.777284 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.252032 0.714720 0.570341 2 6 0 -0.252032 -0.714720 0.570341 3 8 0 0.252032 -1.336022 -0.610906 4 1 0 1.213393 -1.311017 -0.591120 5 1 0 0.103857 -1.224798 1.472482 6 1 0 -1.347710 -0.712932 0.583840 7 8 0 -0.252032 1.336022 -0.610906 8 1 0 -1.213393 1.311017 -0.591120 9 1 0 -0.103857 1.224798 1.472482 10 1 0 1.347710 0.712932 0.583840 --------------------------------------------------------------------- Rotational constants (GHZ): 14.5902790 5.8036288 4.8977827 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9795350755 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 1.33D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. 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) = -230.328282122 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12541 -19.12541 -10.22507 -10.22481 -1.04026 Alpha occ. eigenvalues -- -1.01484 -0.74770 -0.64001 -0.53191 -0.49070 Alpha occ. eigenvalues -- -0.47347 -0.46734 -0.40997 -0.34969 -0.34755 Alpha occ. eigenvalues -- -0.29259 -0.27347 Alpha virt. eigenvalues -- -0.00338 0.00634 0.02099 0.03334 0.06329 Alpha virt. eigenvalues -- 0.06828 0.07000 0.10160 0.12716 0.14531 Alpha virt. eigenvalues -- 0.16429 0.17285 0.17794 0.18216 0.20461 Alpha virt. eigenvalues -- 0.21332 0.23389 0.23465 0.24236 0.25207 Alpha virt. eigenvalues -- 0.25255 0.25883 0.28591 0.31851 0.36554 Alpha virt. eigenvalues -- 0.43041 0.45035 0.47944 0.48186 0.51569 Alpha virt. eigenvalues -- 0.51788 0.54738 0.57561 0.62803 0.64139 Alpha virt. eigenvalues -- 0.64922 0.65560 0.71882 0.73929 0.79885 Alpha virt. eigenvalues -- 0.81499 0.93439 0.94709 0.96841 0.99394 Alpha virt. eigenvalues -- 1.00328 1.05937 1.09521 1.12495 1.12963 Alpha virt. eigenvalues -- 1.15618 1.18408 1.23320 1.30549 1.33200 Alpha virt. eigenvalues -- 1.39001 1.39364 1.42674 1.45028 1.51691 Alpha virt. eigenvalues -- 1.53198 1.67087 1.70756 1.72886 1.73952 Alpha virt. eigenvalues -- 1.77071 1.79709 1.87463 1.94492 1.99067 Alpha virt. eigenvalues -- 2.03746 2.09693 2.09768 2.13928 2.15437 Alpha virt. eigenvalues -- 2.23787 2.27523 2.28741 2.29919 2.45075 Alpha virt. eigenvalues -- 2.45644 2.49659 2.50346 2.58983 2.65099 Alpha virt. eigenvalues -- 2.70633 2.74623 2.79960 2.81277 2.95005 Alpha virt. eigenvalues -- 2.97674 3.17088 3.25251 3.32027 3.38037 Alpha virt. eigenvalues -- 3.39026 3.41587 3.45679 3.46965 3.52699 Alpha virt. eigenvalues -- 3.53257 3.56741 3.84708 3.91530 4.18612 Alpha virt. eigenvalues -- 4.20888 4.44407 4.99756 5.12431 5.37359 Alpha virt. eigenvalues -- 5.39957 5.72665 5.79799 6.85640 6.90942 Alpha virt. eigenvalues -- 6.98117 6.98126 7.00750 7.06575 7.11990 Alpha virt. eigenvalues -- 7.18531 7.31641 7.33230 23.89017 23.95892 Alpha virt. eigenvalues -- 49.93066 49.96972 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.027110 0.122987 -0.017561 -0.006794 -0.014341 -0.046541 2 C 0.122987 5.027110 0.179064 -0.003898 0.375130 0.432079 3 O -0.017561 0.179064 8.068109 0.269567 -0.049942 -0.048513 4 H -0.006794 -0.003898 0.269567 0.489881 -0.005652 0.008775 5 H -0.014341 0.375130 -0.049942 -0.005652 0.635572 -0.043887 6 H -0.046541 0.432079 -0.048513 0.008775 -0.043887 0.600426 7 O 0.179064 -0.017561 0.006463 -0.006018 0.009643 -0.012228 8 H -0.003898 -0.006794 -0.006018 0.000724 0.000348 0.006024 9 H 0.375130 -0.014341 0.009643 0.000348 0.000835 -0.005397 10 H 0.432079 -0.046541 -0.012228 0.006024 -0.005397 0.008176 7 8 9 10 1 C 0.179064 -0.003898 0.375130 0.432079 2 C -0.017561 -0.006794 -0.014341 -0.046541 3 O 0.006463 -0.006018 0.009643 -0.012228 4 H -0.006018 0.000724 0.000348 0.006024 5 H 0.009643 0.000348 0.000835 -0.005397 6 H -0.012228 0.006024 -0.005397 0.008176 7 O 8.068109 0.269567 -0.049942 -0.048513 8 H 0.269567 0.489881 -0.005652 0.008775 9 H -0.049942 -0.005652 0.635572 -0.043887 10 H -0.048513 0.008775 -0.043887 0.600426 Mulliken charges: 1 1 C -0.047234 2 C -0.047234 3 O -0.398585 4 H 0.247042 5 H 0.097691 6 H 0.101086 7 O -0.398585 8 H 0.247042 9 H 0.097691 10 H 0.101086 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.151543 2 C 0.151543 3 O -0.151543 7 O -0.151543 Electronic spatial extent (au): = 292.8577 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 2.4319 Tot= 2.4319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.3312 YY= -30.0286 ZZ= -26.9911 XY= -3.1572 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1191 YY= -4.5783 ZZ= -1.5408 XY= -3.1572 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8134 XYY= -0.0000 XXY= 0.0000 XXZ= -4.2464 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.2893 XYZ= 2.4198 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -44.8604 YYYY= -234.0226 ZZZZ= -99.1262 XXXY= -1.1418 XXXZ= 0.0000 YYYX= 1.2771 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -35.2871 XXZZ= -23.6779 YYZZ= -53.0364 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.5427 N-N= 1.339795350755D+02 E-N=-8.089393621485D+02 KE= 2.295059462137D+02 Symmetry A KE= 1.157726969867D+02 Symmetry B KE= 1.137332492270D+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 -0.011408901 -0.016131626 0.011050196 2 6 0.008265947 0.017946211 -0.011050196 3 8 -0.006844826 -0.007281042 0.017634304 4 1 -0.000961631 0.000576036 -0.000922473 5 1 -0.001974694 0.000004426 0.004094510 6 1 0.008436177 0.000741846 0.004653765 7 8 0.002883155 0.009568314 -0.017634304 8 1 -0.000979677 0.000544779 0.000922473 9 1 -0.000991180 0.001707922 -0.004094510 10 1 0.003575631 -0.007676866 -0.004653765 ------------------------------------------------------------------- Cartesian Forces: Max 0.017946211 RMS 0.008324590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030055155 RMS 0.009111396 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 --- 0.00558 0.01339 0.01339 0.05543 0.05543 Eigenvalues --- 0.06131 0.06131 0.10890 0.10890 0.13539 Eigenvalues --- 0.13539 0.16000 0.16000 0.21985 0.21985 Eigenvalues --- 0.30783 0.34155 0.34155 0.34155 0.34155 Eigenvalues --- 0.41469 0.41469 0.55069 0.55069 RFO step: Lambda=-1.56072564D-02 EMin= 5.58127517D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10766668 RMS(Int)= 0.00588160 Iteration 2 RMS(Cart)= 0.00747280 RMS(Int)= 0.00211739 Iteration 3 RMS(Cart)= 0.00004626 RMS(Int)= 0.00211716 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00211716 ClnCor: largest displacement from symmetrization is 4.11D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86428 0.01441 0.00000 0.04455 0.04455 2.90883 R2 2.69605 -0.00256 0.00000 -0.00596 -0.00596 2.69009 R3 2.07069 0.00231 0.00000 0.00647 0.00647 2.07716 R4 2.07069 -0.00313 0.00000 -0.00877 -0.00877 2.06192 R5 2.69605 -0.00256 0.00000 -0.00596 -0.00596 2.69009 R6 2.07069 0.00231 0.00000 0.00647 0.00647 2.07716 R7 2.07069 -0.00313 0.00000 -0.00877 -0.00877 2.06192 R8 1.81771 0.00037 0.00000 0.00065 0.00065 1.81836 R9 1.81771 0.00037 0.00000 0.00065 0.00065 1.81836 A1 1.86837 0.03006 0.00000 0.13476 0.13327 2.00164 A2 1.90815 -0.00402 0.00000 0.01170 0.00980 1.91795 A3 1.90815 -0.00181 0.00000 0.00374 0.00644 1.91460 A4 1.94356 -0.00855 0.00000 -0.01878 -0.02385 1.91972 A5 1.94356 -0.01673 0.00000 -0.10810 -0.10905 1.83451 A6 1.89165 0.00131 0.00000 -0.02029 -0.02218 1.86947 A7 1.86837 0.03006 0.00000 0.13476 0.13327 2.00164 A8 1.90815 -0.00402 0.00000 0.01170 0.00980 1.91795 A9 1.90815 -0.00181 0.00000 0.00374 0.00644 1.91460 A10 1.94356 -0.00855 0.00000 -0.01878 -0.02385 1.91972 A11 1.94356 -0.01673 0.00000 -0.10810 -0.10905 1.83451 A12 1.89165 0.00131 0.00000 -0.02029 -0.02218 1.86947 A13 1.90156 -0.00252 0.00000 -0.01433 -0.01433 1.88723 A14 1.90156 -0.00252 0.00000 -0.01433 -0.01433 1.88723 D1 1.04720 -0.00557 0.00000 -0.06741 -0.06869 0.97850 D2 -3.12854 -0.00036 0.00000 -0.00377 -0.00317 -3.13170 D3 -1.06025 -0.00220 0.00000 -0.01927 -0.02051 -1.08077 D4 -3.12854 -0.00036 0.00000 -0.00377 -0.00317 -3.13170 D5 -1.02109 0.00486 0.00000 0.05988 0.06236 -0.95873 D6 1.04720 0.00301 0.00000 0.04437 0.04501 1.09221 D7 -1.06025 -0.00220 0.00000 -0.01927 -0.02051 -1.08077 D8 1.04720 0.00301 0.00000 0.04437 0.04501 1.09221 D9 3.11548 0.00116 0.00000 0.02887 0.02767 -3.14004 D10 1.04720 0.00053 0.00000 0.01572 0.01809 1.06528 D11 -1.03760 -0.00838 0.00000 -0.07161 -0.06916 -1.10676 D12 3.13200 0.00745 0.00000 0.04219 0.03736 -3.11383 D13 1.04720 0.00053 0.00000 0.01572 0.01809 1.06528 D14 -1.03760 -0.00838 0.00000 -0.07161 -0.06916 -1.10676 D15 3.13200 0.00745 0.00000 0.04219 0.03736 -3.11383 Item Value Threshold Converged? Maximum Force 0.030055 0.000450 NO RMS Force 0.009111 0.000300 NO Maximum Displacement 0.275637 0.001800 NO RMS Displacement 0.110240 0.001200 NO Predicted change in Energy=-8.497283D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020915 -0.049264 -0.009953 2 6 0 0.032207 0.042745 1.525663 3 8 0 1.344681 0.032610 2.076810 4 1 0 1.818222 0.798053 1.736588 5 1 0 -0.511342 0.935521 1.865838 6 1 0 -0.466819 -0.823192 1.963473 7 8 0 0.644099 -1.180833 -0.561100 8 1 0 0.217977 -1.973653 -0.220878 9 1 0 -1.065856 -0.024926 -0.350128 10 1 0 0.479495 0.815873 -0.447763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539287 0.000000 3 O 2.495222 1.423535 0.000000 4 H 2.674094 1.950597 0.962235 0.000000 5 H 2.174606 1.099187 2.074747 2.337193 0.000000 6 H 2.166150 1.091124 2.006682 2.810929 1.761983 7 O 1.423535 2.495222 2.986943 3.251757 3.421114 8 H 1.950597 2.674094 3.251757 3.751641 3.653708 9 H 1.099187 2.174606 3.421114 3.653708 2.477993 10 H 1.091124 2.166150 2.781280 2.562010 2.519687 6 7 8 9 10 6 H 0.000000 7 O 2.781280 0.000000 8 H 2.562010 0.962235 0.000000 9 H 2.519687 2.074747 2.337193 0.000000 10 H 3.065306 2.006682 2.810929 1.761983 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.550230 0.538143 0.552141 2 6 0 -0.550230 -0.538143 0.552141 3 8 0 -0.550230 -1.388418 -0.589562 4 1 0 0.292000 -1.852954 -0.616940 5 1 0 -0.484261 -1.140440 1.469255 6 1 0 -1.531443 -0.060889 0.551341 7 8 0 0.550230 1.388418 -0.589562 8 1 0 -0.292000 1.852954 -0.616940 9 1 0 0.484261 1.140440 1.469255 10 1 0 1.531443 0.060889 0.551341 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7921507 5.0291520 4.3353115 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1413926494 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 1.43D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385331/Gau-525394.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.963933 0.000000 0.000000 0.266144 Ang= 30.87 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. 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) = -230.334796551 A.U. after 9 cycles NFock= 9 Conv=0.52D-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 0.002254065 0.000605100 0.003371858 2 6 0.000603000 -0.002254627 -0.003371858 3 8 -0.002591578 -0.000201565 -0.002514151 4 1 0.002366258 0.000450987 -0.000332573 5 1 -0.001721513 -0.000311344 -0.003236045 6 1 -0.000775145 -0.001353629 0.000569982 7 8 -0.001121229 0.002345155 0.002514151 8 1 0.000792563 -0.002274732 0.000332573 9 1 -0.000591124 0.001646546 0.003236045 10 1 0.000784704 0.001348110 -0.000569982 ------------------------------------------------------------------- Cartesian Forces: Max 0.003371858 RMS 0.001863652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009154932 RMS 0.002275816 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= -6.51D-03 DEPred=-8.50D-03 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0849D-01 Trust test= 7.67D-01 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00558 0.01337 0.01339 0.04652 0.04942 Eigenvalues --- 0.05872 0.05875 0.11941 0.12395 0.13643 Eigenvalues --- 0.14135 0.16000 0.16072 0.22056 0.23146 Eigenvalues --- 0.33171 0.34150 0.34155 0.34155 0.34872 Eigenvalues --- 0.41429 0.41469 0.55069 0.55112 RFO step: Lambda=-6.45901488D-04 EMin= 5.58238592D-03 Quartic linear search produced a step of -0.11860. Iteration 1 RMS(Cart)= 0.02206887 RMS(Int)= 0.00032090 Iteration 2 RMS(Cart)= 0.00020937 RMS(Int)= 0.00021959 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00021959 ClnCor: largest displacement from symmetrization is 2.38D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90883 -0.00915 -0.00528 -0.01921 -0.02449 2.88434 R2 2.69009 -0.00131 0.00071 -0.00372 -0.00301 2.68708 R3 2.07716 -0.00040 -0.00077 -0.00003 -0.00080 2.07637 R4 2.06192 0.00166 0.00104 0.00290 0.00394 2.06587 R5 2.69009 -0.00131 0.00071 -0.00372 -0.00301 2.68708 R6 2.07716 -0.00040 -0.00077 -0.00003 -0.00080 2.07637 R7 2.06192 0.00166 0.00104 0.00290 0.00394 2.06587 R8 1.81836 0.00164 -0.00008 0.00272 0.00265 1.82101 R9 1.81836 0.00164 -0.00008 0.00272 0.00265 1.82101 A1 2.00164 -0.00256 -0.01581 0.01038 -0.00526 1.99638 A2 1.91795 -0.00324 -0.00116 -0.02367 -0.02460 1.89336 A3 1.91460 0.00133 -0.00076 0.00632 0.00525 1.91984 A4 1.91972 0.00374 0.00283 0.01794 0.02128 1.94100 A5 1.83451 0.00065 0.01293 -0.01042 0.00260 1.83711 A6 1.86947 0.00046 0.00263 -0.00029 0.00249 1.87196 A7 2.00164 -0.00256 -0.01581 0.01038 -0.00526 1.99638 A8 1.91795 -0.00324 -0.00116 -0.02367 -0.02460 1.89336 A9 1.91460 0.00133 -0.00076 0.00632 0.00525 1.91984 A10 1.91972 0.00374 0.00283 0.01794 0.02128 1.94100 A11 1.83451 0.00065 0.01293 -0.01042 0.00260 1.83711 A12 1.86947 0.00046 0.00263 -0.00029 0.00249 1.87196 A13 1.88723 0.00295 0.00170 0.01395 0.01565 1.90287 A14 1.88723 0.00295 0.00170 0.01395 0.01565 1.90287 D1 0.97850 -0.00014 0.00815 0.00170 0.00995 0.98846 D2 -3.13170 0.00031 0.00038 0.01439 0.01469 -3.11701 D3 -1.08077 -0.00026 0.00243 0.00378 0.00634 -1.07443 D4 -3.13170 0.00031 0.00038 0.01439 0.01469 -3.11701 D5 -0.95873 0.00076 -0.00740 0.02708 0.01943 -0.93929 D6 1.09221 0.00019 -0.00534 0.01647 0.01108 1.10329 D7 -1.08077 -0.00026 0.00243 0.00378 0.00634 -1.07443 D8 1.09221 0.00019 -0.00534 0.01647 0.01108 1.10329 D9 -3.14004 -0.00038 -0.00328 0.00586 0.00272 -3.13732 D10 1.06528 -0.00173 -0.00214 -0.03386 -0.03633 1.02896 D11 -1.10676 0.00151 0.00820 -0.02458 -0.01654 -1.12331 D12 -3.11383 -0.00111 -0.00443 -0.02713 -0.03107 3.13828 D13 1.06528 -0.00173 -0.00214 -0.03386 -0.03633 1.02896 D14 -1.10676 0.00151 0.00820 -0.02458 -0.01654 -1.12331 D15 -3.11383 -0.00111 -0.00443 -0.02713 -0.03107 3.13828 Item Value Threshold Converged? Maximum Force 0.009155 0.000450 NO RMS Force 0.002276 0.000300 NO Maximum Displacement 0.051838 0.001800 NO RMS Displacement 0.022097 0.001200 NO Predicted change in Energy=-4.365480D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019609 -0.042558 -0.003880 2 6 0 0.027052 0.038261 1.519590 3 8 0 1.338969 0.030320 2.067980 4 1 0 1.831800 0.779114 1.714401 5 1 0 -0.531701 0.929013 1.838407 6 1 0 -0.472299 -0.831029 1.955583 7 8 0 0.643227 -1.174741 -0.552269 8 1 0 0.241168 -1.975943 -0.198690 9 1 0 -1.070399 -0.004040 -0.322696 10 1 0 0.483543 0.824538 -0.439872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526325 0.000000 3 O 2.478638 1.421943 0.000000 4 H 2.656191 1.960594 0.963635 0.000000 5 H 2.144810 1.098766 2.088004 2.371494 0.000000 6 H 2.160117 1.093209 2.008793 2.821277 1.764938 7 O 1.421943 2.478638 2.966806 3.219946 3.394344 8 H 1.960594 2.656191 3.219946 3.712191 3.631234 9 H 1.098766 2.144810 3.394344 3.631234 2.414777 10 H 1.093209 2.160117 2.766199 2.541801 2.496435 6 7 8 9 10 6 H 0.000000 7 O 2.766199 0.000000 8 H 2.541801 0.963635 0.000000 9 H 2.496435 2.088004 2.371494 0.000000 10 H 3.064757 2.008793 2.821277 1.764938 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551752 0.527245 0.552144 2 6 0 -0.551752 -0.527245 0.552144 3 8 0 -0.551752 -1.376973 -0.587980 4 1 0 0.295872 -1.832362 -0.640388 5 1 0 -0.477740 -1.108852 1.481414 6 1 0 -1.531780 -0.042840 0.549950 7 8 0 0.551752 1.376973 -0.587980 8 1 0 -0.295872 1.832362 -0.640388 9 1 0 0.477740 1.108852 1.481414 10 1 0 1.531780 0.042840 0.549950 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7212069 5.1055228 4.3920076 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5647940835 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 1.41D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385331/Gau-525394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002284 Ang= 0.26 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. 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) = -230.335326425 A.U. after 8 cycles NFock= 8 Conv=0.92D-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 0.001423914 -0.000885840 0.001610133 2 6 0.001479117 -0.000790225 -0.001610133 3 8 -0.001740239 0.000505487 0.000037839 4 1 0.000291446 -0.000392089 -0.000484359 5 1 -0.000414418 0.000210508 -0.000101150 6 1 -0.000035398 -0.000260263 0.000169469 7 8 -0.001307885 0.001254348 -0.000037839 8 1 0.000485282 -0.000056355 0.000484359 9 1 -0.000389514 0.000253642 0.000101150 10 1 0.000207696 0.000160788 -0.000169469 ------------------------------------------------------------------- Cartesian Forces: Max 0.001740239 RMS 0.000795296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002034668 RMS 0.000543793 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.30D-04 DEPred=-4.37D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 9.88D-02 DXNew= 8.4853D-01 2.9646D-01 Trust test= 1.21D+00 RLast= 9.88D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00561 0.01127 0.01339 0.04710 0.04993 Eigenvalues --- 0.05947 0.05959 0.11841 0.12337 0.13238 Eigenvalues --- 0.14101 0.16000 0.16228 0.22060 0.23263 Eigenvalues --- 0.30596 0.34081 0.34155 0.34155 0.34560 Eigenvalues --- 0.41469 0.41526 0.55069 0.55325 RFO step: Lambda=-1.01901628D-04 EMin= 5.61256215D-03 Quartic linear search produced a step of 0.24797. Iteration 1 RMS(Cart)= 0.01504215 RMS(Int)= 0.00028161 Iteration 2 RMS(Cart)= 0.00026577 RMS(Int)= 0.00001056 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001056 ClnCor: largest displacement from symmetrization is 3.18D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88434 -0.00203 -0.00607 -0.00413 -0.01021 2.87413 R2 2.68708 -0.00151 -0.00075 -0.00433 -0.00508 2.68200 R3 2.07637 0.00035 -0.00020 0.00155 0.00135 2.07772 R4 2.06587 0.00029 0.00098 0.00037 0.00134 2.06721 R5 2.68708 -0.00151 -0.00075 -0.00433 -0.00508 2.68200 R6 2.07637 0.00035 -0.00020 0.00155 0.00135 2.07772 R7 2.06587 0.00029 0.00098 0.00037 0.00134 2.06721 R8 1.82101 0.00002 0.00066 -0.00031 0.00034 1.82135 R9 1.82101 0.00002 0.00066 -0.00031 0.00034 1.82135 A1 1.99638 0.00017 -0.00130 0.00422 0.00291 1.99929 A2 1.89336 -0.00052 -0.00610 -0.00192 -0.00801 1.88534 A3 1.91984 0.00029 0.00130 0.00254 0.00385 1.92369 A4 1.94100 0.00024 0.00528 -0.00195 0.00331 1.94431 A5 1.83711 -0.00019 0.00065 -0.00219 -0.00156 1.83556 A6 1.87196 0.00004 0.00062 -0.00089 -0.00028 1.87167 A7 1.99638 0.00017 -0.00130 0.00422 0.00291 1.99929 A8 1.89336 -0.00052 -0.00610 -0.00192 -0.00801 1.88534 A9 1.91984 0.00029 0.00130 0.00254 0.00385 1.92369 A10 1.94100 0.00024 0.00528 -0.00195 0.00331 1.94431 A11 1.83711 -0.00019 0.00065 -0.00219 -0.00156 1.83556 A12 1.87196 0.00004 0.00062 -0.00089 -0.00028 1.87167 A13 1.90287 0.00015 0.00388 -0.00130 0.00258 1.90546 A14 1.90287 0.00015 0.00388 -0.00130 0.00258 1.90546 D1 0.98846 0.00004 0.00247 0.00081 0.00327 0.99173 D2 -3.11701 0.00007 0.00364 -0.00021 0.00344 -3.11357 D3 -1.07443 -0.00003 0.00157 -0.00096 0.00060 -1.07383 D4 -3.11701 0.00007 0.00364 -0.00021 0.00344 -3.11357 D5 -0.93929 0.00009 0.00482 -0.00123 0.00360 -0.93569 D6 1.10329 -0.00001 0.00275 -0.00198 0.00077 1.10405 D7 -1.07443 -0.00003 0.00157 -0.00096 0.00060 -1.07383 D8 1.10329 -0.00001 0.00275 -0.00198 0.00077 1.10405 D9 -3.13732 -0.00011 0.00067 -0.00274 -0.00207 -3.13939 D10 1.02896 -0.00063 -0.00901 -0.03366 -0.04268 0.98628 D11 -1.12331 -0.00025 -0.00410 -0.03275 -0.03683 -1.16013 D12 3.13828 -0.00030 -0.00771 -0.02952 -0.03724 3.10104 D13 1.02896 -0.00063 -0.00901 -0.03366 -0.04268 0.98628 D14 -1.12331 -0.00025 -0.00410 -0.03275 -0.03683 -1.16013 D15 3.13828 -0.00030 -0.00771 -0.02952 -0.03724 3.10104 Item Value Threshold Converged? Maximum Force 0.002035 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.042569 0.001800 NO RMS Displacement 0.015096 0.001200 NO Predicted change in Energy=-7.544545D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019641 -0.039057 -0.001354 2 6 0 0.024004 0.036538 1.517064 3 8 0 1.330865 0.029176 2.070545 4 1 0 1.838306 0.756858 1.693815 5 1 0 -0.539037 0.927696 1.829607 6 1 0 -0.476576 -0.832752 1.953431 7 8 0 0.640165 -1.167151 -0.554834 8 1 0 0.263694 -1.970449 -0.178104 9 1 0 -1.072927 0.002972 -0.313896 10 1 0 0.482896 0.829102 -0.437721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520925 0.000000 3 O 2.474123 1.419254 0.000000 4 H 2.638000 1.960049 0.963817 0.000000 5 H 2.134666 1.099482 2.088522 2.387338 0.000000 6 H 2.158686 1.093920 2.005861 2.820095 1.765902 7 O 1.419254 2.474123 2.966628 3.192769 3.385921 8 H 1.960049 2.638000 3.192769 3.663562 3.615871 9 H 1.099482 2.134666 3.385921 3.615871 2.394735 10 H 1.093920 2.158686 2.765923 2.527014 2.488944 6 7 8 9 10 6 H 0.000000 7 O 2.765923 0.000000 8 H 2.527014 0.963817 0.000000 9 H 2.488944 2.088522 2.387338 0.000000 10 H 3.065934 2.005861 2.820095 1.765902 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.548565 0.526668 0.550745 2 6 0 -0.548565 -0.526668 0.550745 3 8 0 -0.548565 -1.378149 -0.584711 4 1 0 0.312278 -1.804967 -0.660327 5 1 0 -0.467403 -1.102372 1.483932 6 1 0 -1.532215 -0.048030 0.549615 7 8 0 0.548565 1.378149 -0.584711 8 1 0 -0.312278 1.804967 -0.660327 9 1 0 0.467403 1.102372 1.483932 10 1 0 1.532215 0.048030 0.549615 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7725003 5.1227493 4.4076471 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7786305943 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 1.40D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385331/Gau-525394.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001820 Ang= -0.21 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. 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) = -230.335430264 A.U. after 9 cycles NFock= 9 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 0.000119253 -0.000299131 -0.000055700 2 6 0.000318682 0.000046289 0.000055700 3 8 -0.000027805 0.000579213 0.000670641 4 1 0.000081334 -0.000430239 -0.000391197 5 1 -0.000094098 0.000007183 0.000502364 6 1 -0.000154677 0.000011349 -0.000242746 7 8 -0.000515516 -0.000265526 -0.000670641 8 1 0.000413265 0.000144683 0.000391197 9 1 -0.000053270 0.000077900 -0.000502364 10 1 -0.000087167 0.000128279 0.000242746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670641 RMS 0.000324739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000608858 RMS 0.000222814 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.04D-04 DEPred=-7.54D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 9.78D-02 DXNew= 8.4853D-01 2.9335D-01 Trust test= 1.38D+00 RLast= 9.78D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00474 0.00577 0.01339 0.04698 0.05055 Eigenvalues --- 0.05954 0.05967 0.11847 0.12303 0.14109 Eigenvalues --- 0.15681 0.16000 0.17528 0.22060 0.22600 Eigenvalues --- 0.33821 0.34034 0.34155 0.34155 0.37620 Eigenvalues --- 0.41469 0.44687 0.55069 0.55632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.15214977D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.53532 -1.53532 Iteration 1 RMS(Cart)= 0.02468250 RMS(Int)= 0.00074205 Iteration 2 RMS(Cart)= 0.00066669 RMS(Int)= 0.00000721 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000720 ClnCor: largest displacement from symmetrization is 2.21D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87413 0.00061 -0.01567 0.00982 -0.00585 2.86828 R2 2.68200 0.00016 -0.00780 0.00526 -0.00254 2.67946 R3 2.07772 0.00020 0.00208 -0.00057 0.00150 2.07922 R4 2.06721 -0.00003 0.00206 -0.00095 0.00111 2.06832 R5 2.68200 0.00016 -0.00780 0.00526 -0.00254 2.67946 R6 2.07772 0.00020 0.00208 -0.00057 0.00150 2.07922 R7 2.06721 -0.00003 0.00206 -0.00095 0.00111 2.06832 R8 1.82135 -0.00013 0.00053 -0.00024 0.00028 1.82163 R9 1.82135 -0.00013 0.00053 -0.00024 0.00028 1.82163 A1 1.99929 0.00016 0.00447 -0.00087 0.00359 2.00289 A2 1.88534 0.00031 -0.01230 0.00783 -0.00447 1.88088 A3 1.92369 -0.00024 0.00591 -0.00562 0.00028 1.92397 A4 1.94431 -0.00027 0.00509 -0.00219 0.00290 1.94722 A5 1.83556 0.00011 -0.00239 0.00239 -0.00002 1.83553 A6 1.87167 -0.00011 -0.00044 -0.00209 -0.00253 1.86915 A7 1.99929 0.00016 0.00447 -0.00087 0.00359 2.00289 A8 1.88534 0.00031 -0.01230 0.00783 -0.00447 1.88088 A9 1.92369 -0.00024 0.00591 -0.00562 0.00028 1.92397 A10 1.94431 -0.00027 0.00509 -0.00219 0.00290 1.94722 A11 1.83556 0.00011 -0.00239 0.00239 -0.00002 1.83553 A12 1.87167 -0.00011 -0.00044 -0.00209 -0.00253 1.86915 A13 1.90546 -0.00006 0.00396 -0.00066 0.00330 1.90876 A14 1.90546 -0.00006 0.00396 -0.00066 0.00330 1.90876 D1 0.99173 0.00002 0.00503 -0.01133 -0.00628 0.98545 D2 -3.11357 0.00002 0.00528 -0.00870 -0.00341 -3.11698 D3 -1.07383 -0.00006 0.00093 -0.00978 -0.00885 -1.08268 D4 -3.11357 0.00002 0.00528 -0.00870 -0.00341 -3.11698 D5 -0.93569 0.00003 0.00553 -0.00607 -0.00054 -0.93623 D6 1.10405 -0.00005 0.00118 -0.00715 -0.00598 1.09807 D7 -1.07383 -0.00006 0.00093 -0.00978 -0.00885 -1.08268 D8 1.10405 -0.00005 0.00118 -0.00715 -0.00598 1.09807 D9 -3.13939 -0.00014 -0.00318 -0.00823 -0.01142 3.13237 D10 0.98628 -0.00018 -0.06553 0.00232 -0.06320 0.92308 D11 -1.16013 -0.00050 -0.05654 -0.00575 -0.06230 -1.22243 D12 3.10104 -0.00030 -0.05718 -0.00355 -0.06073 3.04032 D13 0.98628 -0.00018 -0.06553 0.00232 -0.06320 0.92308 D14 -1.16013 -0.00050 -0.05654 -0.00575 -0.06230 -1.22243 D15 3.10104 -0.00030 -0.05718 -0.00355 -0.06073 3.04032 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.080268 0.001800 NO RMS Displacement 0.024825 0.001200 NO Predicted change in Energy=-5.893818D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023784 -0.034357 0.000085 2 6 0 0.017862 0.037776 1.515626 3 8 0 1.320676 0.025453 2.075086 4 1 0 1.852182 0.715822 1.662625 5 1 0 -0.546698 0.930090 1.824910 6 1 0 -0.488550 -0.829886 1.949976 7 8 0 0.638295 -1.156466 -0.559375 8 1 0 0.306171 -1.961948 -0.146914 9 1 0 -1.078830 0.008410 -0.309200 10 1 0 0.474427 0.838040 -0.434266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517828 0.000000 3 O 2.473213 1.417911 0.000000 4 H 2.616497 1.961144 0.963966 0.000000 5 H 2.129222 1.100277 2.089986 2.413892 0.000000 6 H 2.156607 1.094509 2.005133 2.819718 1.765371 7 O 1.417911 2.473213 2.966979 3.149011 3.382712 8 H 1.961144 2.616497 3.149011 3.582602 3.602687 9 H 1.100277 2.129222 3.382712 3.602687 2.384761 10 H 1.094509 2.156607 2.770069 2.511990 2.480937 6 7 8 9 10 6 H 0.000000 7 O 2.770069 0.000000 8 H 2.511990 0.963966 0.000000 9 H 2.480937 2.089986 2.413892 0.000000 10 H 3.064949 2.005133 2.819718 1.765371 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210326 0.729187 0.552069 2 6 0 -0.210326 -0.729187 0.552069 3 8 0 0.210326 -1.468504 -0.582362 4 1 0 1.161627 -1.363591 -0.697475 5 1 0 0.150885 -1.182795 1.487150 6 1 0 -1.301961 -0.808317 0.556804 7 8 0 -0.210326 1.468504 -0.582362 8 1 0 -1.161627 1.363591 -0.697475 9 1 0 -0.150885 1.182795 1.487150 10 1 0 1.301961 0.808317 0.556804 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7639620 5.1416409 4.4154243 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9019138254 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 1.39D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385331/Gau-525394.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.965912 -0.000000 -0.000000 -0.258871 Ang= -30.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. 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) = -230.335514781 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 -0.000605795 0.000583620 -0.001087618 2 6 -0.000808327 0.000232824 0.001087618 3 8 0.000850249 0.000443364 0.000831598 4 1 -0.000242452 -0.000348290 -0.000342973 5 1 0.000425853 -0.000143076 0.000671080 6 1 -0.000035810 0.000143424 -0.000323393 7 8 0.000041160 -0.000958019 -0.000831598 8 1 0.000180402 0.000384114 0.000342973 9 1 0.000336834 -0.000297262 -0.000671080 10 1 -0.000142114 -0.000040700 0.000323393 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087618 RMS 0.000552442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001941889 RMS 0.000474495 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= -8.45D-05 DEPred=-5.89D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 8.4853D-01 4.6203D-01 Trust test= 1.43D+00 RLast= 1.54D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00218 0.00592 0.01339 0.04675 0.05036 Eigenvalues --- 0.05965 0.06179 0.11859 0.12393 0.14123 Eigenvalues --- 0.15562 0.16000 0.18582 0.22058 0.23486 Eigenvalues --- 0.33941 0.34155 0.34155 0.34377 0.38473 Eigenvalues --- 0.41469 0.52297 0.55069 0.56256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.03496134D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.31315 -1.34042 0.02727 Iteration 1 RMS(Cart)= 0.03424259 RMS(Int)= 0.00126540 Iteration 2 RMS(Cart)= 0.00111984 RMS(Int)= 0.00000435 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000426 ClnCor: largest displacement from symmetrization is 3.99D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86828 0.00194 -0.00741 0.00585 -0.00155 2.86673 R2 2.67946 0.00075 -0.00319 0.00179 -0.00140 2.67806 R3 2.07922 -0.00015 0.00194 -0.00129 0.00065 2.07987 R4 2.06832 -0.00023 0.00143 -0.00069 0.00073 2.06905 R5 2.67946 0.00075 -0.00319 0.00179 -0.00140 2.67806 R6 2.07922 -0.00015 0.00194 -0.00129 0.00065 2.07987 R7 2.06832 -0.00023 0.00143 -0.00069 0.00073 2.06905 R8 1.82163 -0.00024 0.00036 -0.00030 0.00006 1.82169 R9 1.82163 -0.00024 0.00036 -0.00030 0.00006 1.82169 A1 2.00289 -0.00019 0.00464 -0.00282 0.00182 2.00471 A2 1.88088 0.00079 -0.00565 0.00500 -0.00065 1.88022 A3 1.92397 -0.00025 0.00026 0.00017 0.00042 1.92439 A4 1.94722 -0.00051 0.00372 -0.00385 -0.00012 1.94709 A5 1.83553 0.00025 0.00001 0.00015 0.00015 1.83569 A6 1.86915 -0.00013 -0.00331 0.00147 -0.00184 1.86731 A7 2.00289 -0.00019 0.00464 -0.00282 0.00182 2.00471 A8 1.88088 0.00079 -0.00565 0.00500 -0.00065 1.88022 A9 1.92397 -0.00025 0.00026 0.00017 0.00042 1.92439 A10 1.94722 -0.00051 0.00372 -0.00385 -0.00012 1.94709 A11 1.83553 0.00025 0.00001 0.00015 0.00015 1.83569 A12 1.86915 -0.00013 -0.00331 0.00147 -0.00184 1.86731 A13 1.90876 -0.00053 0.00427 -0.00423 0.00004 1.90879 A14 1.90876 -0.00053 0.00427 -0.00423 0.00004 1.90879 D1 0.98545 0.00007 -0.00834 -0.00574 -0.01407 0.97138 D2 -3.11698 -0.00010 -0.00458 -0.00887 -0.01345 -3.13043 D3 -1.08268 0.00006 -0.01164 -0.00416 -0.01580 -1.09848 D4 -3.11698 -0.00010 -0.00458 -0.00887 -0.01345 -3.13043 D5 -0.93623 -0.00028 -0.00081 -0.01200 -0.01282 -0.94905 D6 1.09807 -0.00012 -0.00788 -0.00729 -0.01517 1.08290 D7 -1.08268 0.00006 -0.01164 -0.00416 -0.01580 -1.09848 D8 1.09807 -0.00012 -0.00788 -0.00729 -0.01517 1.08290 D9 3.13237 0.00004 -0.01494 -0.00258 -0.01752 3.11485 D10 0.92308 0.00003 -0.08183 0.00122 -0.08061 0.84247 D11 -1.22243 -0.00048 -0.08080 -0.00023 -0.08103 -1.30346 D12 3.04032 -0.00022 -0.07873 -0.00016 -0.07888 2.96144 D13 0.92308 0.00003 -0.08183 0.00122 -0.08061 0.84247 D14 -1.22243 -0.00048 -0.08080 -0.00023 -0.08103 -1.30346 D15 3.04032 -0.00022 -0.07873 -0.00016 -0.07888 2.96144 Item Value Threshold Converged? Maximum Force 0.001942 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 0.113103 0.001800 NO RMS Displacement 0.034481 0.001200 NO Predicted change in Energy=-5.372119D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031069 -0.027539 0.000375 2 6 0 0.008315 0.040676 1.515336 3 8 0 1.308293 0.018033 2.079177 4 1 0 1.866820 0.655971 1.620513 5 1 0 -0.551385 0.936279 1.825164 6 1 0 -0.506578 -0.823675 1.947284 7 8 0 0.638530 -1.142031 -0.563467 8 1 0 0.365323 -1.944699 -0.104803 9 1 0 -1.086534 0.009374 -0.309453 10 1 0 0.460035 0.850547 -0.431573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517007 0.000000 3 O 2.473335 1.417171 0.000000 4 H 2.587280 1.960534 0.963997 0.000000 5 H 2.128269 1.100619 2.089521 2.442984 0.000000 6 H 2.156478 1.094896 2.004900 2.815875 1.764755 7 O 1.417171 2.473335 2.962752 3.084036 3.382429 8 H 1.960534 2.587280 3.084036 3.463336 3.586803 9 H 1.100619 2.128269 3.382429 3.586803 2.387913 10 H 1.094896 2.156478 2.777857 2.495589 2.474506 6 7 8 9 10 6 H 0.000000 7 O 2.777857 0.000000 8 H 2.495589 0.963997 0.000000 9 H 2.474506 2.089521 2.442984 0.000000 10 H 3.065342 2.004900 2.815875 1.764755 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207288 0.729630 0.556041 2 6 0 -0.207288 -0.729630 0.556041 3 8 0 0.207288 -1.466801 -0.581094 4 1 0 1.142565 -1.301237 -0.745824 5 1 0 0.161894 -1.182930 1.488557 6 1 0 -1.298869 -0.813646 0.569776 7 8 0 -0.207288 1.466801 -0.581094 8 1 0 -1.142565 1.301237 -0.745824 9 1 0 -0.161894 1.182930 1.488557 10 1 0 1.298869 0.813646 0.569776 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7038263 5.1748129 4.4257643 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0236288811 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 1.34D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385331/Gau-525394.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000894 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. 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) = -230.335589463 A.U. after 9 cycles NFock= 9 Conv=0.44D-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 -0.001042043 0.001386140 -0.001394544 2 6 -0.001721454 0.000209366 0.001394544 3 8 0.001560602 0.000310176 0.000590454 4 1 -0.000249442 -0.000179026 -0.000157353 5 1 0.000641624 -0.000218943 0.000506083 6 1 -0.000062499 0.000170851 -0.000437412 7 8 0.000511681 -0.001506609 -0.000590454 8 1 0.000030320 0.000305537 0.000157353 9 1 0.000510422 -0.000446191 -0.000506083 10 1 -0.000179211 -0.000031300 0.000437412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721454 RMS 0.000769914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001911461 RMS 0.000568384 Search for a local minimum. Step number 6 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 2 3 4 5 6 DE= -7.47D-05 DEPred=-5.37D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 8.4853D-01 6.0437D-01 Trust test= 1.39D+00 RLast= 2.01D-01 DXMaxT set to 6.04D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00607 0.01339 0.04660 0.05018 Eigenvalues --- 0.05964 0.06280 0.11872 0.12369 0.14131 Eigenvalues --- 0.15455 0.16000 0.17228 0.22056 0.25033 Eigenvalues --- 0.33437 0.34155 0.34155 0.34515 0.35204 Eigenvalues --- 0.41469 0.52172 0.55069 0.55302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-6.71515020D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.09582 -2.00000 0.60833 0.29585 Iteration 1 RMS(Cart)= 0.03077804 RMS(Int)= 0.00072152 Iteration 2 RMS(Cart)= 0.00064761 RMS(Int)= 0.00000469 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000468 ClnCor: largest displacement from symmetrization is 4.16D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86673 0.00191 0.00661 -0.00213 0.00448 2.87121 R2 2.67806 0.00137 0.00226 0.00146 0.00372 2.68179 R3 2.07987 -0.00036 -0.00105 -0.00028 -0.00133 2.07854 R4 2.06905 -0.00028 -0.00060 0.00017 -0.00044 2.06862 R5 2.67806 0.00137 0.00226 0.00146 0.00372 2.68179 R6 2.07987 -0.00036 -0.00105 -0.00028 -0.00133 2.07854 R7 2.06905 -0.00028 -0.00060 0.00017 -0.00044 2.06862 R8 1.82169 -0.00019 -0.00029 0.00004 -0.00025 1.82144 R9 1.82169 -0.00019 -0.00029 0.00004 -0.00025 1.82144 A1 2.00471 -0.00064 -0.00211 -0.00276 -0.00487 1.99984 A2 1.88022 0.00089 0.00569 0.00056 0.00625 1.88647 A3 1.92439 -0.00030 -0.00093 -0.00136 -0.00228 1.92211 A4 1.94709 -0.00039 -0.00374 -0.00013 -0.00387 1.94322 A5 1.83569 0.00051 0.00065 0.00313 0.00379 1.83947 A6 1.86731 -0.00008 0.00035 0.00077 0.00113 1.86843 A7 2.00471 -0.00064 -0.00211 -0.00276 -0.00487 1.99984 A8 1.88022 0.00089 0.00569 0.00056 0.00625 1.88647 A9 1.92439 -0.00030 -0.00093 -0.00136 -0.00228 1.92211 A10 1.94709 -0.00039 -0.00374 -0.00013 -0.00387 1.94322 A11 1.83569 0.00051 0.00065 0.00313 0.00379 1.83947 A12 1.86731 -0.00008 0.00035 0.00077 0.00113 1.86843 A13 1.90879 -0.00044 -0.00371 0.00129 -0.00242 1.90637 A14 1.90879 -0.00044 -0.00371 0.00129 -0.00242 1.90637 D1 0.97138 0.00012 -0.01071 -0.00889 -0.01960 0.95178 D2 -3.13043 -0.00014 -0.01267 -0.01058 -0.02325 3.12950 D3 -1.09848 0.00011 -0.00948 -0.01008 -0.01957 -1.11804 D4 -3.13043 -0.00014 -0.01267 -0.01058 -0.02325 3.12950 D5 -0.94905 -0.00040 -0.01463 -0.01228 -0.02690 -0.97595 D6 1.08290 -0.00015 -0.01144 -0.01177 -0.02321 1.05968 D7 -1.09848 0.00011 -0.00948 -0.01008 -0.01957 -1.11804 D8 1.08290 -0.00015 -0.01144 -0.01177 -0.02321 1.05968 D9 3.11485 0.00010 -0.00826 -0.01127 -0.01953 3.09532 D10 0.84247 0.00017 -0.01856 -0.03842 -0.05697 0.78550 D11 -1.30346 -0.00022 -0.02157 -0.03694 -0.05851 -1.36197 D12 2.96144 -0.00023 -0.02051 -0.03957 -0.06008 2.90135 D13 0.84247 0.00017 -0.01856 -0.03842 -0.05697 0.78550 D14 -1.30346 -0.00022 -0.02157 -0.03694 -0.05851 -1.36197 D15 2.96144 -0.00023 -0.02051 -0.03957 -0.06008 2.90135 Item Value Threshold Converged? Maximum Force 0.001911 0.000450 NO RMS Force 0.000568 0.000300 NO Maximum Displacement 0.099063 0.001800 NO RMS Displacement 0.030895 0.001200 NO Predicted change in Energy=-2.121875D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039431 -0.020484 -0.000911 2 6 0 -0.001976 0.044390 1.516621 3 8 0 1.301267 0.007428 2.077114 4 1 0 1.875983 0.603549 1.583784 5 1 0 -0.548554 0.944746 1.833517 6 1 0 -0.526422 -0.816422 1.943530 7 8 0 0.644201 -1.130644 -0.561404 8 1 0 0.415303 -1.926424 -0.068074 9 1 0 -1.092451 0.002689 -0.317806 10 1 0 0.443831 0.864106 -0.427819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519380 0.000000 3 O 2.473143 1.419141 0.000000 4 H 2.563101 1.960586 0.963864 0.000000 5 H 2.134479 1.099914 2.088000 2.461130 0.000000 6 H 2.156739 1.094665 2.009234 2.813767 1.764739 7 O 1.419141 2.473143 2.947663 3.021017 3.386082 8 H 1.960586 2.563101 3.021017 3.356037 3.576126 9 H 1.099914 2.134479 3.386082 3.576126 2.410702 10 H 1.094665 2.156739 2.782766 2.483042 2.470824 6 7 8 9 10 6 H 0.000000 7 O 2.782766 0.000000 8 H 2.483042 0.963864 0.000000 9 H 2.470824 2.088000 2.461130 0.000000 10 H 3.064124 2.009234 2.813767 1.764739 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204994 0.731509 0.563321 2 6 0 -0.204994 -0.731509 0.563321 3 8 0 0.204994 -1.459506 -0.583802 4 1 0 1.123545 -1.246351 -0.783460 5 1 0 0.174878 -1.192598 1.486849 6 1 0 -1.296060 -0.816973 0.587099 7 8 0 -0.204994 1.459506 -0.583802 8 1 0 -1.123545 1.246351 -0.783460 9 1 0 -0.174878 1.192598 1.486849 10 1 0 1.296060 0.816973 0.587099 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5384420 5.2276646 4.4427812 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0811785549 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 1.29D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385331/Gau-525394.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000000 0.000000 -0.001013 Ang= -0.12 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. 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) = -230.335653346 A.U. after 9 cycles NFock= 9 Conv=0.37D-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 -0.000520875 0.000769657 -0.000357755 2 6 -0.000926980 0.000066263 0.000357755 3 8 0.000570843 -0.000042197 0.000218587 4 1 -0.000082022 -0.000020745 -0.000072898 5 1 0.000301583 -0.000106926 0.000072635 6 1 0.000107467 0.000053185 -0.000062679 7 8 0.000321965 -0.000473266 -0.000218587 8 1 -0.000023046 0.000081405 0.000072898 9 1 0.000243392 -0.000207715 -0.000072635 10 1 0.000007674 -0.000119661 0.000062679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926980 RMS 0.000316811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000510146 RMS 0.000192325 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -6.39D-05 DEPred=-2.12D-05 R= 3.01D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 1.0164D+00 4.7654D-01 Trust test= 3.01D+00 RLast= 1.59D-01 DXMaxT set to 6.04D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00151 0.00618 0.01339 0.04689 0.05050 Eigenvalues --- 0.05958 0.06071 0.11850 0.12326 0.13942 Eigenvalues --- 0.14114 0.16000 0.16291 0.22055 0.23504 Eigenvalues --- 0.32240 0.34106 0.34155 0.34155 0.34789 Eigenvalues --- 0.41469 0.42989 0.55069 0.55367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.81749737D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46793 -0.07106 -0.98361 0.58962 -0.00289 Iteration 1 RMS(Cart)= 0.01510524 RMS(Int)= 0.00012924 Iteration 2 RMS(Cart)= 0.00012758 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000441 ClnCor: largest displacement from symmetrization is 1.23D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87121 0.00051 0.00489 -0.00283 0.00205 2.87326 R2 2.68179 0.00051 0.00266 -0.00018 0.00248 2.68427 R3 2.07854 -0.00022 -0.00124 0.00005 -0.00120 2.07734 R4 2.06862 -0.00012 -0.00056 0.00013 -0.00043 2.06818 R5 2.68179 0.00051 0.00266 -0.00018 0.00248 2.68427 R6 2.07854 -0.00022 -0.00124 0.00005 -0.00120 2.07734 R7 2.06862 -0.00012 -0.00056 0.00013 -0.00043 2.06818 R8 1.82144 -0.00002 -0.00026 0.00021 -0.00005 1.82139 R9 1.82144 -0.00002 -0.00026 0.00021 -0.00005 1.82139 A1 1.99984 -0.00031 -0.00366 -0.00008 -0.00374 1.99610 A2 1.88647 0.00025 0.00526 -0.00204 0.00322 1.88969 A3 1.92211 0.00005 -0.00105 0.00096 -0.00009 1.92201 A4 1.94322 -0.00005 -0.00356 0.00188 -0.00167 1.94155 A5 1.83947 0.00007 0.00184 -0.00121 0.00063 1.84010 A6 1.86843 0.00000 0.00128 0.00064 0.00192 1.87035 A7 1.99984 -0.00031 -0.00366 -0.00008 -0.00374 1.99610 A8 1.88647 0.00025 0.00526 -0.00204 0.00322 1.88969 A9 1.92211 0.00005 -0.00105 0.00096 -0.00009 1.92201 A10 1.94322 -0.00005 -0.00356 0.00188 -0.00167 1.94155 A11 1.83947 0.00007 0.00184 -0.00121 0.00063 1.84010 A12 1.86843 0.00000 0.00128 0.00064 0.00192 1.87035 A13 1.90637 -0.00018 -0.00305 0.00148 -0.00157 1.90480 A14 1.90637 -0.00018 -0.00305 0.00148 -0.00157 1.90480 D1 0.95178 -0.00002 -0.01106 -0.00230 -0.01335 0.93843 D2 3.12950 -0.00012 -0.01420 -0.00150 -0.01570 3.11380 D3 -1.11804 0.00006 -0.01023 -0.00138 -0.01160 -1.12965 D4 3.12950 -0.00012 -0.01420 -0.00150 -0.01570 3.11380 D5 -0.97595 -0.00021 -0.01735 -0.00070 -0.01805 -0.99401 D6 1.05968 -0.00004 -0.01337 -0.00058 -0.01395 1.04573 D7 -1.11804 0.00006 -0.01023 -0.00138 -0.01160 -1.12965 D8 1.05968 -0.00004 -0.01337 -0.00058 -0.01395 1.04573 D9 3.09532 0.00013 -0.00940 -0.00045 -0.00985 3.08547 D10 0.78550 0.00002 -0.02169 -0.00011 -0.02179 0.76371 D11 -1.36197 -0.00004 -0.02309 0.00119 -0.02192 -1.38389 D12 2.90135 -0.00005 -0.02390 0.00019 -0.02371 2.87764 D13 0.78550 0.00002 -0.02169 -0.00011 -0.02179 0.76371 D14 -1.36197 -0.00004 -0.02309 0.00119 -0.02192 -1.38389 D15 2.90135 -0.00005 -0.02390 0.00019 -0.02371 2.87764 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.048169 0.001800 NO RMS Displacement 0.015132 0.001200 NO Predicted change in Energy=-8.476680D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044003 -0.016752 -0.001501 2 6 0 -0.007494 0.046484 1.517211 3 8 0 1.298240 -0.000061 2.074506 4 1 0 1.879105 0.578059 1.567202 5 1 0 -0.545290 0.950129 1.837556 6 1 0 -0.536441 -0.812012 1.942638 7 8 0 0.649173 -1.124278 -0.558796 8 1 0 0.438939 -1.916382 -0.051492 9 1 0 -1.095481 -0.002830 -0.321846 10 1 0 0.435003 0.870578 -0.426928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520466 0.000000 3 O 2.472185 1.420452 0.000000 4 H 2.552053 1.960695 0.963838 0.000000 5 H 2.137353 1.099281 2.087489 2.467633 0.000000 6 H 2.157454 1.094436 2.010649 2.812136 1.765294 7 O 1.420452 2.472185 2.935887 2.988403 3.387095 8 H 1.960695 2.552053 2.988403 3.304010 3.571287 9 H 1.099281 2.137353 3.387095 3.571287 2.423604 10 H 1.094436 2.157454 2.785743 2.479426 2.468843 6 7 8 9 10 6 H 0.000000 7 O 2.785743 0.000000 8 H 2.479426 0.963838 0.000000 9 H 2.468843 2.087489 2.467633 0.000000 10 H 3.064254 2.010649 2.812136 1.765294 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203452 0.732504 0.567896 2 6 0 -0.203452 -0.732504 0.567896 3 8 0 0.203452 -1.453776 -0.586176 4 1 0 1.113730 -1.220134 -0.800159 5 1 0 0.183866 -1.197772 1.485463 6 1 0 -1.293971 -0.820397 0.596729 7 8 0 -0.203452 1.453776 -0.586176 8 1 0 -1.113730 1.220134 -0.800159 9 1 0 -0.183866 1.197772 1.485463 10 1 0 1.293971 0.820397 0.596729 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4335616 5.2645365 4.4558367 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1297394023 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 1.26D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385331/Gau-525394.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000595 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. 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) = -230.335663304 A.U. after 8 cycles NFock= 8 Conv=0.76D-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 0.000006835 0.000093909 0.000122335 2 6 -0.000077910 -0.000052873 -0.000122335 3 8 -0.000022584 -0.000027202 0.000060152 4 1 0.000018762 0.000003656 -0.000015854 5 1 0.000023285 0.000021105 -0.000010000 6 1 0.000032840 0.000010961 0.000045962 7 8 0.000012266 0.000033160 -0.000060152 8 1 0.000006215 -0.000018077 0.000015854 9 1 -0.000006635 -0.000030717 0.000010000 10 1 0.000006927 -0.000033921 -0.000045962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122335 RMS 0.000047410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069150 RMS 0.000029801 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -9.96D-06 DEPred=-8.48D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 6.98D-02 DXNew= 1.0164D+00 2.0945D-01 Trust test= 1.17D+00 RLast= 6.98D-02 DXMaxT set to 6.04D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00135 0.00562 0.01339 0.04712 0.05093 Eigenvalues --- 0.05539 0.05952 0.11833 0.12319 0.13974 Eigenvalues --- 0.14099 0.16000 0.16285 0.22056 0.22245 Eigenvalues --- 0.32525 0.33884 0.34155 0.34155 0.34788 Eigenvalues --- 0.40638 0.41469 0.55069 0.55382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-8.24690627D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43006 -0.60478 0.27354 -0.06495 -0.10672 RFO-DIIS coefs: 0.07286 Iteration 1 RMS(Cart)= 0.00425159 RMS(Int)= 0.00001244 Iteration 2 RMS(Cart)= 0.00001146 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 ClnCor: largest displacement from symmetrization is 6.29D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87326 -0.00004 0.00049 -0.00065 -0.00016 2.87311 R2 2.68427 0.00001 0.00056 -0.00033 0.00023 2.68449 R3 2.07734 0.00000 -0.00027 0.00021 -0.00006 2.07728 R4 2.06818 -0.00001 -0.00010 0.00010 0.00000 2.06818 R5 2.68427 0.00001 0.00056 -0.00033 0.00023 2.68449 R6 2.07734 0.00000 -0.00027 0.00021 -0.00006 2.07728 R7 2.06818 -0.00001 -0.00010 0.00010 0.00000 2.06818 R8 1.82139 0.00002 0.00001 0.00005 0.00006 1.82145 R9 1.82139 0.00002 0.00001 0.00005 0.00006 1.82145 A1 1.99610 0.00006 -0.00067 0.00073 0.00006 1.99616 A2 1.88969 -0.00004 0.00066 -0.00080 -0.00014 1.88955 A3 1.92201 0.00005 0.00013 0.00039 0.00052 1.92253 A4 1.94155 -0.00001 -0.00020 -0.00009 -0.00029 1.94126 A5 1.84010 -0.00007 -0.00026 -0.00004 -0.00030 1.83980 A6 1.87035 0.00001 0.00038 -0.00020 0.00018 1.87053 A7 1.99610 0.00006 -0.00067 0.00073 0.00006 1.99616 A8 1.88969 -0.00004 0.00066 -0.00080 -0.00014 1.88955 A9 1.92201 0.00005 0.00013 0.00039 0.00052 1.92253 A10 1.94155 -0.00001 -0.00020 -0.00009 -0.00029 1.94126 A11 1.84010 -0.00007 -0.00026 -0.00004 -0.00030 1.83980 A12 1.87035 0.00001 0.00038 -0.00020 0.00018 1.87053 A13 1.90480 0.00001 -0.00032 0.00041 0.00008 1.90488 A14 1.90480 0.00001 -0.00032 0.00041 0.00008 1.90488 D1 0.93843 -0.00002 -0.00416 0.00029 -0.00388 0.93455 D2 3.11380 -0.00002 -0.00439 0.00006 -0.00432 3.10948 D3 -1.12965 -0.00000 -0.00347 -0.00043 -0.00390 -1.13355 D4 3.11380 -0.00002 -0.00439 0.00006 -0.00432 3.10948 D5 -0.99401 -0.00002 -0.00461 -0.00016 -0.00477 -0.99877 D6 1.04573 -0.00001 -0.00370 -0.00065 -0.00435 1.04138 D7 -1.12965 -0.00000 -0.00347 -0.00043 -0.00390 -1.13355 D8 1.04573 -0.00001 -0.00370 -0.00065 -0.00435 1.04138 D9 3.08547 0.00001 -0.00279 -0.00114 -0.00393 3.08154 D10 0.76371 -0.00003 -0.00641 -0.00036 -0.00677 0.75694 D11 -1.38389 -0.00001 -0.00664 0.00023 -0.00640 -1.39029 D12 2.87764 0.00002 -0.00683 0.00054 -0.00630 2.87135 D13 0.76371 -0.00003 -0.00641 -0.00036 -0.00677 0.75694 D14 -1.38389 -0.00001 -0.00664 0.00023 -0.00640 -1.39029 D15 2.87764 0.00002 -0.00683 0.00054 -0.00630 2.87135 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.014591 0.001800 NO RMS Displacement 0.004254 0.001200 NO Predicted change in Energy=-4.097612D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045163 -0.016039 -0.001461 2 6 0 -0.008691 0.047132 1.517171 3 8 0 1.296968 -0.001937 2.074730 4 1 0 1.880521 0.570338 1.563834 5 1 0 -0.544387 0.952071 1.837277 6 1 0 -0.539252 -0.810134 1.943070 7 8 0 0.650162 -1.122239 -0.559020 8 1 0 0.446334 -1.913748 -0.048124 9 1 0 -1.096711 -0.004582 -0.321566 10 1 0 0.431971 0.872073 -0.427360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520382 0.000000 3 O 2.472263 1.420573 0.000000 4 H 2.549950 1.960879 0.963871 0.000000 5 H 2.137152 1.099251 2.087368 2.469954 0.000000 6 H 2.157756 1.094436 2.010528 2.811552 1.765386 7 O 1.420573 2.472263 2.934293 2.980790 3.387026 8 H 1.960879 2.549950 2.980790 3.290286 3.570600 9 H 1.099251 2.137152 3.387026 3.570600 2.425047 10 H 1.094436 2.157756 2.787933 2.480765 2.467439 6 7 8 9 10 6 H 0.000000 7 O 2.787933 0.000000 8 H 2.480765 0.963871 0.000000 9 H 2.467439 2.087368 2.469954 0.000000 10 H 3.064643 2.010528 2.811552 1.765386 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202724 0.732662 0.568789 2 6 0 -0.202724 -0.732662 0.568789 3 8 0 0.202724 -1.453073 -0.586480 4 1 0 1.110354 -1.213924 -0.805714 5 1 0 0.187207 -1.197984 1.485185 6 1 0 -1.293055 -0.822202 0.599635 7 8 0 -0.202724 1.453073 -0.586480 8 1 0 -1.110354 1.213924 -0.805714 9 1 0 -0.187207 1.197984 1.485185 10 1 0 1.293055 0.822202 0.599635 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4181549 5.2709736 4.4570476 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1401160928 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 1.25D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385331/Gau-525394.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000109 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. 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) = -230.335663752 A.U. after 8 cycles NFock= 8 Conv=0.23D-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 0.000015244 0.000022569 0.000036425 2 6 -0.000011924 -0.000024486 -0.000036425 3 8 0.000011600 -0.000005290 -0.000007624 4 1 -0.000003692 0.000000104 0.000004074 5 1 -0.000001649 0.000010118 -0.000006488 6 1 -0.000000073 0.000009616 -0.000000705 7 8 0.000010382 -0.000007401 0.000007624 8 1 -0.000001936 0.000003145 -0.000004074 9 1 -0.000009587 -0.000003632 0.000006488 10 1 -0.000008364 -0.000004744 0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036425 RMS 0.000013063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047465 RMS 0.000009195 Search for a local minimum. Step number 9 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 4 5 6 7 8 9 DE= -4.48D-07 DEPred=-4.10D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.03D-02 DXMaxT set to 6.04D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00137 0.00453 0.01339 0.04713 0.05033 Eigenvalues --- 0.05447 0.05950 0.11834 0.12508 0.13835 Eigenvalues --- 0.14099 0.16000 0.16362 0.22056 0.22146 Eigenvalues --- 0.33038 0.33645 0.34155 0.34155 0.34728 Eigenvalues --- 0.39775 0.41469 0.55069 0.55320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-3.13784712D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30541 -0.30851 0.01178 -0.06768 0.09448 RFO-DIIS coefs: -0.04372 0.00824 Iteration 1 RMS(Cart)= 0.00038886 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 6.87D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87311 -0.00005 -0.00005 -0.00010 -0.00014 2.87296 R2 2.68449 0.00001 0.00013 -0.00008 0.00005 2.68454 R3 2.07728 0.00001 -0.00002 0.00003 0.00001 2.07730 R4 2.06818 -0.00001 -0.00002 -0.00002 -0.00004 2.06815 R5 2.68449 0.00001 0.00013 -0.00008 0.00005 2.68454 R6 2.07728 0.00001 -0.00002 0.00003 0.00001 2.07730 R7 2.06818 -0.00001 -0.00002 -0.00002 -0.00004 2.06815 R8 1.82145 -0.00000 0.00002 -0.00003 -0.00001 1.82144 R9 1.82145 -0.00000 0.00002 -0.00003 -0.00001 1.82144 A1 1.99616 -0.00001 -0.00002 -0.00004 -0.00005 1.99610 A2 1.88955 -0.00001 -0.00005 -0.00001 -0.00006 1.88949 A3 1.92253 0.00001 0.00009 -0.00002 0.00007 1.92261 A4 1.94126 0.00001 -0.00003 0.00005 0.00002 1.94128 A5 1.83980 0.00000 -0.00006 0.00005 -0.00001 1.83979 A6 1.87053 0.00000 0.00008 -0.00004 0.00004 1.87057 A7 1.99616 -0.00001 -0.00002 -0.00004 -0.00005 1.99610 A8 1.88955 -0.00001 -0.00005 -0.00001 -0.00006 1.88949 A9 1.92253 0.00001 0.00009 -0.00002 0.00007 1.92261 A10 1.94126 0.00001 -0.00003 0.00005 0.00002 1.94128 A11 1.83980 0.00000 -0.00006 0.00005 -0.00001 1.83979 A12 1.87053 0.00000 0.00008 -0.00004 0.00004 1.87057 A13 1.90488 -0.00000 0.00010 -0.00013 -0.00003 1.90485 A14 1.90488 -0.00000 0.00010 -0.00013 -0.00003 1.90485 D1 0.93455 -0.00000 -0.00073 -0.00002 -0.00075 0.93380 D2 3.10948 -0.00000 -0.00083 0.00002 -0.00081 3.10867 D3 -1.13355 -0.00000 -0.00071 -0.00004 -0.00076 -1.13430 D4 3.10948 -0.00000 -0.00083 0.00002 -0.00081 3.10867 D5 -0.99877 -0.00000 -0.00093 0.00005 -0.00088 -0.99965 D6 1.04138 -0.00000 -0.00081 -0.00001 -0.00082 1.04056 D7 -1.13355 -0.00000 -0.00071 -0.00004 -0.00076 -1.13430 D8 1.04138 -0.00000 -0.00081 -0.00001 -0.00082 1.04056 D9 3.08154 -0.00000 -0.00069 -0.00007 -0.00076 3.08078 D10 0.75694 -0.00000 0.00037 0.00001 0.00038 0.75732 D11 -1.39029 0.00001 0.00048 0.00001 0.00049 -1.38980 D12 2.87135 0.00000 0.00044 0.00000 0.00044 2.87178 D13 0.75694 -0.00000 0.00037 0.00001 0.00038 0.75732 D14 -1.39029 0.00001 0.00048 0.00001 0.00049 -1.38980 D15 2.87135 0.00000 0.00044 0.00000 0.00044 2.87178 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000858 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-1.489037D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5204 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4206 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0993 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4206 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0993 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0944 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9639 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9639 -DE/DX = 0.0 ! ! A1 A(2,1,7) 114.3714 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.2632 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.1529 -DE/DX = 0.0 ! ! A4 A(7,1,9) 111.2261 -DE/DX = 0.0 ! ! A5 A(7,1,10) 105.4129 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.1734 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.3714 -DE/DX = 0.0 ! ! A8 A(1,2,5) 108.2632 -DE/DX = 0.0 ! ! A9 A(1,2,6) 110.1529 -DE/DX = 0.0 ! ! A10 A(3,2,5) 111.2261 -DE/DX = 0.0 ! ! A11 A(3,2,6) 105.4129 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.1734 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.1418 -DE/DX = 0.0 ! ! A14 A(1,7,8) 109.1418 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 53.5457 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) 178.1601 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -64.9476 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 178.1601 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -57.2255 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 59.6668 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -64.9476 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) 59.6668 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) 176.5591 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 43.3693 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) -79.6575 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) 164.516 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 43.3693 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) -79.6575 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) 164.516 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045163 -0.016039 -0.001461 2 6 0 -0.008691 0.047132 1.517171 3 8 0 1.296968 -0.001937 2.074730 4 1 0 1.880521 0.570338 1.563834 5 1 0 -0.544387 0.952071 1.837277 6 1 0 -0.539252 -0.810134 1.943070 7 8 0 0.650162 -1.122239 -0.559020 8 1 0 0.446334 -1.913748 -0.048124 9 1 0 -1.096711 -0.004582 -0.321566 10 1 0 0.431971 0.872073 -0.427360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520382 0.000000 3 O 2.472263 1.420573 0.000000 4 H 2.549950 1.960879 0.963871 0.000000 5 H 2.137152 1.099251 2.087368 2.469954 0.000000 6 H 2.157756 1.094436 2.010528 2.811552 1.765386 7 O 1.420573 2.472263 2.934293 2.980790 3.387026 8 H 1.960879 2.549950 2.980790 3.290286 3.570600 9 H 1.099251 2.137152 3.387026 3.570600 2.425047 10 H 1.094436 2.157756 2.787933 2.480765 2.467439 6 7 8 9 10 6 H 0.000000 7 O 2.787933 0.000000 8 H 2.480765 0.963871 0.000000 9 H 2.467439 2.087368 2.469954 0.000000 10 H 3.064643 2.010528 2.811552 1.765386 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202724 0.732662 0.568789 2 6 0 -0.202724 -0.732662 0.568789 3 8 0 0.202724 -1.453073 -0.586480 4 1 0 1.110354 -1.213924 -0.805714 5 1 0 0.187207 -1.197984 1.485185 6 1 0 -1.293055 -0.822202 0.599635 7 8 0 -0.202724 1.453073 -0.586480 8 1 0 -1.110354 1.213924 -0.805714 9 1 0 -0.187207 1.197984 1.485185 10 1 0 1.293055 0.822202 0.599635 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4181549 5.2709736 4.4570476 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13148 -19.13148 -10.22806 -10.22782 -1.04223 Alpha occ. eigenvalues -- -1.02258 -0.75076 -0.64549 -0.53459 -0.48953 Alpha occ. eigenvalues -- -0.47477 -0.46523 -0.41082 -0.36797 -0.34253 Alpha occ. eigenvalues -- -0.29518 -0.28273 Alpha virt. eigenvalues -- -0.00437 0.01346 0.01852 0.03453 0.06629 Alpha virt. eigenvalues -- 0.06645 0.07351 0.09266 0.12822 0.14110 Alpha virt. eigenvalues -- 0.16202 0.16687 0.17444 0.19209 0.19606 Alpha virt. eigenvalues -- 0.21630 0.22813 0.23320 0.24179 0.24552 Alpha virt. eigenvalues -- 0.25494 0.26255 0.29206 0.30274 0.37636 Alpha virt. eigenvalues -- 0.42253 0.43845 0.46595 0.47795 0.50526 Alpha virt. eigenvalues -- 0.52488 0.54778 0.57753 0.61770 0.64331 Alpha virt. eigenvalues -- 0.64390 0.66239 0.69724 0.73448 0.81315 Alpha virt. eigenvalues -- 0.85312 0.93751 0.93901 0.96820 0.98908 Alpha virt. eigenvalues -- 1.00012 1.04976 1.08764 1.11476 1.14362 Alpha virt. eigenvalues -- 1.15775 1.15972 1.22400 1.30833 1.31641 Alpha virt. eigenvalues -- 1.34834 1.38415 1.47515 1.48615 1.51927 Alpha virt. eigenvalues -- 1.52984 1.64489 1.66190 1.72321 1.72976 Alpha virt. eigenvalues -- 1.76942 1.79839 1.86059 1.92289 1.96108 Alpha virt. eigenvalues -- 2.06550 2.09853 2.15294 2.15830 2.16051 Alpha virt. eigenvalues -- 2.21951 2.23087 2.29405 2.31539 2.43482 Alpha virt. eigenvalues -- 2.45203 2.49929 2.50781 2.58683 2.64413 Alpha virt. eigenvalues -- 2.70192 2.71759 2.76898 2.78578 2.92435 Alpha virt. eigenvalues -- 3.00128 3.15171 3.26303 3.34536 3.35083 Alpha virt. eigenvalues -- 3.36931 3.41137 3.43575 3.47969 3.53612 Alpha virt. eigenvalues -- 3.55995 3.56850 3.85693 3.90371 4.19598 Alpha virt. eigenvalues -- 4.21948 4.42394 5.00557 5.05819 5.38392 Alpha virt. eigenvalues -- 5.40157 5.71793 5.79316 6.86154 6.87066 Alpha virt. eigenvalues -- 6.97223 6.99930 7.00486 7.04351 7.12896 Alpha virt. eigenvalues -- 7.19330 7.31359 7.31572 23.88122 23.96261 Alpha virt. eigenvalues -- 49.92113 49.94588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.799314 0.335991 -0.058834 -0.015074 -0.025617 -0.049206 2 C 0.335991 4.799314 0.212683 0.006321 0.390837 0.445717 3 O -0.058834 0.212683 8.096207 0.251543 -0.051764 -0.066743 4 H -0.015074 0.006321 0.251543 0.497013 -0.003540 0.009699 5 H -0.025617 0.390837 -0.051764 -0.003540 0.634329 -0.049019 6 H -0.049206 0.445717 -0.066743 0.009699 -0.049019 0.612009 7 O 0.212683 -0.058834 0.040515 -0.005873 0.011545 -0.011075 8 H 0.006321 -0.015074 -0.005873 -0.000522 -0.000257 0.004876 9 H 0.390837 -0.025617 0.011545 -0.000257 -0.000401 -0.007968 10 H 0.445717 -0.049206 -0.011075 0.004876 -0.007968 0.009045 7 8 9 10 1 C 0.212683 0.006321 0.390837 0.445717 2 C -0.058834 -0.015074 -0.025617 -0.049206 3 O 0.040515 -0.005873 0.011545 -0.011075 4 H -0.005873 -0.000522 -0.000257 0.004876 5 H 0.011545 -0.000257 -0.000401 -0.007968 6 H -0.011075 0.004876 -0.007968 0.009045 7 O 8.096207 0.251543 -0.051764 -0.066743 8 H 0.251543 0.497013 -0.003540 0.009699 9 H -0.051764 -0.003540 0.634329 -0.049019 10 H -0.066743 0.009699 -0.049019 0.612009 Mulliken charges: 1 1 C -0.042130 2 C -0.042130 3 O -0.418204 4 H 0.255813 5 H 0.101856 6 H 0.102666 7 O -0.418204 8 H 0.255813 9 H 0.101856 10 H 0.102666 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162391 2 C 0.162391 3 O -0.162391 7 O -0.162391 Electronic spatial extent (au): = 308.8654 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 1.6615 Tot= 1.6615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.4516 YY= -32.0221 ZZ= -25.5884 XY= -2.2838 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5691 YY= -6.0014 ZZ= 0.4323 XY= -2.2838 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -3.3009 XYY= 0.0000 XXY= -0.0000 XXZ= -4.9733 XZZ= 0.0000 YZZ= -0.0000 YYZ= 3.6087 XYZ= 3.3098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.4948 YYYY= -265.5979 ZZZZ= -97.2759 XXXY= 1.0970 XXXZ= -0.0000 YYYX= 4.8108 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -41.2019 XXZZ= -21.7329 YYZZ= -55.4105 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -2.7272 N-N= 1.321401160928D+02 E-N=-8.051345642339D+02 KE= 2.294891189970D+02 Symmetry A KE= 1.158611582278D+02 Symmetry B KE= 1.136279607692D+02 B after Tr= 0.031470 -0.068870 0.000673 Rot= 0.999882 0.013278 -0.007666 0.000000 Ang= 1.76 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=1.52038237 B2=1.4205725 B3=0.96387091 B4=1.09925139 B5=1.09443628 B6=1.4205725 B7=0.96387091 B8=1.09925139 B9=1.09443628 A1=114.37142117 A2=109.14176901 A3=108.26321181 A4=110.15288903 A5=114.37142117 A6=109.14176901 A7=108.26321181 A8=110.15288903 D1=43.36925351 D2=124.61436463 D3=-118.49332126 D4=53.54574412 D5=43.36925351 D6=178.16010876 D7=-64.94757713 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H6O2\ESSELMAN\30-May- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H6O2 1,2-ethanediol gGg\\0, 1\C,-0.0451628586,-0.0160392909,-0.0014605149\C,-0.008690996,0.0471318 281,1.517171031\O,1.296968248,-0.0019370595,2.0747303677\H,1.880521292 6,0.5703376222,1.563834424\H,-0.5443874286,0.9520711287,1.8372769644\H ,-0.5392524045,-0.8101343736,1.943070099\O,0.6501616669,-1.1222389208, -0.5590198518\H,0.4463337772,-1.9137480228,-0.0481239081\H,-1.09671149 82,-0.0045822221,-0.3215664483\H,0.4319707453,0.8720734681,-0.42735958 29\\Version=ES64L-G16RevC.01\State=1-A\HF=-230.3356638\RMSD=2.314e-09\ RMSF=1.306e-05\Dipole=-0.5661153,0.3268468,0.\Quadrupole=1.3181044,3.3 114876,-4.6295921,1.7263205,-0.5941519,-1.0291013\PG=C02 [X(C2H6O2)]\\ @ The archive entry for this job was punched. THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 6 minutes 17.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 27.8 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 17:21:04 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385331/Gau-525394.chk" ------------------------- C2H6O2 1,2-ethanediol gGg ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0451628586,-0.0160392909,-0.0014605149 C,0,-0.008690996,0.0471318281,1.517171031 O,0,1.296968248,-0.0019370595,2.0747303677 H,0,1.8805212926,0.5703376222,1.563834424 H,0,-0.5443874286,0.9520711287,1.8372769644 H,0,-0.5392524045,-0.8101343736,1.943070099 O,0,0.6501616669,-1.1222389208,-0.5590198518 H,0,0.4463337772,-1.9137480228,-0.0481239081 H,0,-1.0967114982,-0.0045822221,-0.3215664483 H,0,0.4319707453,0.8720734681,-0.4273595829 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5204 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4206 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0993 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0944 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4206 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0993 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0944 calculate D2E/DX2 analytically ! ! R8 R(3,4) 0.9639 calculate D2E/DX2 analytically ! ! R9 R(7,8) 0.9639 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 114.3714 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 108.2632 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 110.1529 calculate D2E/DX2 analytically ! ! A4 A(7,1,9) 111.2261 calculate D2E/DX2 analytically ! ! A5 A(7,1,10) 105.4129 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 107.1734 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.3714 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 108.2632 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 110.1529 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 111.2261 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 105.4129 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 107.1734 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.1418 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 109.1418 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 53.5457 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) 178.1601 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) -64.9476 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 178.1601 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) -57.2255 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 59.6668 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) -64.9476 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) 59.6668 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,6) 176.5591 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 43.3693 calculate D2E/DX2 analytically ! ! D11 D(9,1,7,8) -79.6575 calculate D2E/DX2 analytically ! ! D12 D(10,1,7,8) 164.516 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 43.3693 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,4) -79.6575 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) 164.516 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 -0.045163 -0.016039 -0.001461 2 6 0 -0.008691 0.047132 1.517171 3 8 0 1.296968 -0.001937 2.074730 4 1 0 1.880521 0.570338 1.563834 5 1 0 -0.544387 0.952071 1.837277 6 1 0 -0.539252 -0.810134 1.943070 7 8 0 0.650162 -1.122239 -0.559020 8 1 0 0.446334 -1.913748 -0.048124 9 1 0 -1.096711 -0.004582 -0.321566 10 1 0 0.431971 0.872073 -0.427360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520382 0.000000 3 O 2.472263 1.420573 0.000000 4 H 2.549950 1.960879 0.963871 0.000000 5 H 2.137152 1.099251 2.087368 2.469954 0.000000 6 H 2.157756 1.094436 2.010528 2.811552 1.765386 7 O 1.420573 2.472263 2.934293 2.980790 3.387026 8 H 1.960879 2.549950 2.980790 3.290286 3.570600 9 H 1.099251 2.137152 3.387026 3.570600 2.425047 10 H 1.094436 2.157756 2.787933 2.480765 2.467439 6 7 8 9 10 6 H 0.000000 7 O 2.787933 0.000000 8 H 2.480765 0.963871 0.000000 9 H 2.467439 2.087368 2.469954 0.000000 10 H 3.064643 2.010528 2.811552 1.765386 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202724 0.732662 0.568789 2 6 0 -0.202724 -0.732662 0.568789 3 8 0 0.202724 -1.453073 -0.586480 4 1 0 1.110354 -1.213924 -0.805714 5 1 0 0.187207 -1.197984 1.485185 6 1 0 -1.293055 -0.822202 0.599635 7 8 0 -0.202724 1.453073 -0.586480 8 1 0 -1.110354 1.213924 -0.805714 9 1 0 -0.187207 1.197984 1.485185 10 1 0 1.293055 0.822202 0.599635 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4181549 5.2709736 4.4570476 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1401160928 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 1.25D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385331/Gau-525394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. 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) = -230.335663752 A.U. after 1 cycles NFock= 1 Conv=0.59D-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 0.34495160D+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=81784972. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.20D-14 5.56D-09 XBig12= 2.18D+01 1.53D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.20D-14 5.56D-09 XBig12= 2.60D+00 3.43D-01. 18 vectors produced by pass 2 Test12= 1.20D-14 5.56D-09 XBig12= 5.48D-02 3.97D-02. 18 vectors produced by pass 3 Test12= 1.20D-14 5.56D-09 XBig12= 5.95D-04 6.37D-03. 18 vectors produced by pass 4 Test12= 1.20D-14 5.56D-09 XBig12= 2.48D-06 3.06D-04. 18 vectors produced by pass 5 Test12= 1.20D-14 5.56D-09 XBig12= 6.24D-09 1.13D-05. 7 vectors produced by pass 6 Test12= 1.20D-14 5.56D-09 XBig12= 7.68D-12 3.41D-07. 3 vectors produced by pass 7 Test12= 1.20D-14 5.56D-09 XBig12= 7.66D-15 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 118 with 18 vectors. Isotropic polarizability for W= 0.000000 36.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13148 -19.13148 -10.22806 -10.22782 -1.04223 Alpha occ. eigenvalues -- -1.02258 -0.75076 -0.64549 -0.53459 -0.48953 Alpha occ. eigenvalues -- -0.47477 -0.46523 -0.41082 -0.36797 -0.34253 Alpha occ. eigenvalues -- -0.29518 -0.28273 Alpha virt. eigenvalues -- -0.00437 0.01346 0.01852 0.03453 0.06629 Alpha virt. eigenvalues -- 0.06645 0.07351 0.09266 0.12822 0.14110 Alpha virt. eigenvalues -- 0.16202 0.16687 0.17444 0.19209 0.19606 Alpha virt. eigenvalues -- 0.21630 0.22813 0.23320 0.24179 0.24552 Alpha virt. eigenvalues -- 0.25494 0.26255 0.29206 0.30274 0.37636 Alpha virt. eigenvalues -- 0.42253 0.43845 0.46595 0.47795 0.50526 Alpha virt. eigenvalues -- 0.52488 0.54778 0.57753 0.61770 0.64331 Alpha virt. eigenvalues -- 0.64390 0.66239 0.69724 0.73448 0.81315 Alpha virt. eigenvalues -- 0.85312 0.93751 0.93901 0.96820 0.98908 Alpha virt. eigenvalues -- 1.00012 1.04976 1.08764 1.11476 1.14362 Alpha virt. eigenvalues -- 1.15775 1.15972 1.22400 1.30833 1.31641 Alpha virt. eigenvalues -- 1.34834 1.38415 1.47515 1.48615 1.51927 Alpha virt. eigenvalues -- 1.52984 1.64489 1.66190 1.72321 1.72976 Alpha virt. eigenvalues -- 1.76942 1.79839 1.86059 1.92289 1.96108 Alpha virt. eigenvalues -- 2.06550 2.09853 2.15294 2.15830 2.16051 Alpha virt. eigenvalues -- 2.21951 2.23087 2.29405 2.31539 2.43482 Alpha virt. eigenvalues -- 2.45203 2.49929 2.50781 2.58683 2.64413 Alpha virt. eigenvalues -- 2.70192 2.71759 2.76898 2.78578 2.92435 Alpha virt. eigenvalues -- 3.00128 3.15171 3.26303 3.34536 3.35083 Alpha virt. eigenvalues -- 3.36931 3.41137 3.43575 3.47969 3.53612 Alpha virt. eigenvalues -- 3.55995 3.56850 3.85693 3.90371 4.19598 Alpha virt. eigenvalues -- 4.21948 4.42394 5.00557 5.05819 5.38392 Alpha virt. eigenvalues -- 5.40157 5.71793 5.79316 6.86154 6.87066 Alpha virt. eigenvalues -- 6.97223 6.99930 7.00486 7.04351 7.12896 Alpha virt. eigenvalues -- 7.19330 7.31359 7.31572 23.88122 23.96261 Alpha virt. eigenvalues -- 49.92113 49.94588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.799314 0.335990 -0.058834 -0.015074 -0.025617 -0.049206 2 C 0.335990 4.799314 0.212683 0.006321 0.390837 0.445717 3 O -0.058834 0.212683 8.096207 0.251543 -0.051764 -0.066743 4 H -0.015074 0.006321 0.251543 0.497013 -0.003540 0.009699 5 H -0.025617 0.390837 -0.051764 -0.003540 0.634329 -0.049019 6 H -0.049206 0.445717 -0.066743 0.009699 -0.049019 0.612009 7 O 0.212683 -0.058834 0.040515 -0.005873 0.011545 -0.011075 8 H 0.006321 -0.015074 -0.005873 -0.000522 -0.000257 0.004876 9 H 0.390837 -0.025617 0.011545 -0.000257 -0.000401 -0.007968 10 H 0.445717 -0.049206 -0.011075 0.004876 -0.007968 0.009045 7 8 9 10 1 C 0.212683 0.006321 0.390837 0.445717 2 C -0.058834 -0.015074 -0.025617 -0.049206 3 O 0.040515 -0.005873 0.011545 -0.011075 4 H -0.005873 -0.000522 -0.000257 0.004876 5 H 0.011545 -0.000257 -0.000401 -0.007968 6 H -0.011075 0.004876 -0.007968 0.009045 7 O 8.096207 0.251543 -0.051764 -0.066743 8 H 0.251543 0.497013 -0.003540 0.009699 9 H -0.051764 -0.003540 0.634329 -0.049019 10 H -0.066743 0.009699 -0.049019 0.612009 Mulliken charges: 1 1 C -0.042130 2 C -0.042130 3 O -0.418204 4 H 0.255813 5 H 0.101856 6 H 0.102666 7 O -0.418204 8 H 0.255813 9 H 0.101856 10 H 0.102666 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162391 2 C 0.162391 3 O -0.162391 7 O -0.162391 APT charges: 1 1 C 0.460490 2 C 0.460490 3 O -0.604413 4 H 0.247414 5 H -0.067433 6 H -0.036057 7 O -0.604413 8 H 0.247414 9 H -0.067433 10 H -0.036057 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.357000 2 C 0.357000 3 O -0.357000 7 O -0.357000 Electronic spatial extent (au): = 308.8654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 1.6615 Tot= 1.6615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.4516 YY= -32.0221 ZZ= -25.5884 XY= -2.2838 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5691 YY= -6.0014 ZZ= 0.4323 XY= -2.2838 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -3.3009 XYY= 0.0000 XXY= -0.0000 XXZ= -4.9733 XZZ= -0.0000 YZZ= -0.0000 YYZ= 3.6087 XYZ= 3.3098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.4948 YYYY= -265.5979 ZZZZ= -97.2759 XXXY= 1.0970 XXXZ= -0.0000 YYYX= 4.8108 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -41.2019 XXZZ= -21.7329 YYZZ= -55.4105 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -2.7272 N-N= 1.321401160928D+02 E-N=-8.051345639912D+02 KE= 2.294891189065D+02 Symmetry A KE= 1.158611581798D+02 Symmetry B KE= 1.136279607267D+02 Exact polarizability: 34.426 -0.391 37.002 0.000 0.000 37.086 Approx polarizability: 48.057 0.158 44.652 -0.000 -0.000 49.055 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 --- -5.9111 0.0011 0.0012 0.0012 2.4886 5.1883 Low frequencies --- 102.4721 114.1850 266.0238 Diagonal vibrational polarizability: 87.9460555 411.1672266 47.1721619 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 B A A Frequencies -- 102.4677 114.1849 266.0237 Red. masses -- 1.1030 1.6417 1.5074 Frc consts -- 0.0068 0.0126 0.0629 IR Inten -- 193.0145 11.7848 38.6323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.00 -0.05 0.01 0.07 0.06 -0.02 -0.04 2 6 -0.02 -0.01 0.00 0.05 -0.01 0.07 -0.06 0.02 -0.04 3 8 0.03 -0.03 0.03 -0.06 0.10 -0.04 0.05 -0.08 0.06 4 1 -0.22 0.55 -0.38 -0.22 0.44 -0.35 -0.20 0.49 -0.34 5 1 -0.02 0.01 0.01 0.22 -0.04 -0.02 -0.20 0.03 0.02 6 1 -0.02 -0.02 -0.00 0.06 -0.09 0.22 -0.08 0.13 -0.15 7 8 0.03 -0.03 -0.03 0.06 -0.10 -0.04 -0.05 0.08 0.06 8 1 -0.22 0.55 0.38 0.22 -0.44 -0.35 0.20 -0.49 -0.34 9 1 -0.02 0.01 -0.01 -0.22 0.04 -0.02 0.20 -0.03 0.02 10 1 -0.02 -0.02 0.00 -0.06 0.09 0.22 0.08 -0.13 -0.15 4 5 6 A B A Frequencies -- 309.7912 526.2324 860.7142 Red. masses -- 2.7288 2.1733 3.1056 Frc consts -- 0.1543 0.3546 1.3555 IR Inten -- 10.2482 7.6628 31.7883 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.06 0.01 -0.06 -0.13 -0.11 0.07 0.19 0.16 2 6 -0.13 0.06 0.01 -0.06 -0.13 0.11 -0.07 -0.19 0.16 3 8 0.05 0.20 -0.01 0.03 0.11 0.03 0.03 -0.08 -0.12 4 1 0.12 0.17 0.24 0.07 0.16 0.24 0.03 0.05 0.03 5 1 -0.41 -0.12 0.04 0.27 0.02 0.06 -0.27 -0.56 0.04 6 1 -0.15 0.26 -0.25 -0.03 -0.43 0.32 -0.08 -0.10 -0.09 7 8 -0.05 -0.20 -0.01 0.03 0.11 -0.03 -0.03 0.08 -0.12 8 1 -0.12 -0.17 0.24 0.07 0.16 -0.24 -0.03 -0.05 0.03 9 1 0.41 0.12 0.04 0.27 0.02 -0.06 0.27 0.56 0.04 10 1 0.15 -0.26 -0.25 -0.03 -0.43 -0.32 0.08 0.10 -0.09 7 8 9 B A B Frequencies -- 884.3313 1041.7186 1073.0040 Red. masses -- 1.8752 1.3771 3.7802 Frc consts -- 0.8640 0.8805 2.5643 IR Inten -- 20.0976 35.6343 66.4621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.12 0.04 0.12 0.02 -0.04 0.03 -0.04 0.27 2 6 -0.09 0.12 -0.04 -0.12 -0.02 -0.04 0.03 -0.04 -0.27 3 8 0.04 -0.08 -0.06 0.01 -0.02 -0.01 -0.04 0.07 0.18 4 1 0.05 -0.04 -0.00 0.03 0.27 0.37 -0.06 -0.19 -0.15 5 1 0.38 0.32 -0.14 0.28 0.10 -0.14 0.24 -0.05 -0.33 6 1 -0.03 -0.37 0.23 -0.09 -0.16 0.37 0.06 -0.39 -0.04 7 8 0.04 -0.08 0.06 -0.01 0.02 -0.01 -0.04 0.07 -0.18 8 1 0.05 -0.04 0.00 -0.03 -0.27 0.37 -0.06 -0.19 0.15 9 1 0.38 0.32 0.14 -0.28 -0.10 -0.14 0.24 -0.05 0.33 10 1 -0.03 -0.37 -0.23 0.09 0.16 0.37 0.06 -0.39 0.04 10 11 12 A B A Frequencies -- 1114.5024 1165.0363 1291.4284 Red. masses -- 4.4938 1.0751 1.0907 Frc consts -- 3.2887 0.8598 1.0718 IR Inten -- 97.4910 26.1687 0.4020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.26 -0.19 -0.01 -0.00 0.05 0.03 0.04 0.02 2 6 0.03 -0.26 -0.19 -0.01 -0.00 -0.05 -0.03 -0.04 0.02 3 8 -0.06 0.09 0.17 -0.00 -0.02 0.00 -0.01 0.01 -0.02 4 1 -0.10 0.04 0.01 0.01 0.28 0.38 -0.01 -0.01 -0.04 5 1 -0.07 -0.32 -0.16 0.13 -0.20 -0.21 -0.12 0.47 0.34 6 1 0.01 -0.37 -0.28 -0.02 0.32 0.26 -0.01 -0.34 -0.14 7 8 0.06 -0.09 0.17 -0.00 -0.02 -0.00 0.01 -0.01 -0.02 8 1 0.10 -0.04 0.01 0.01 0.28 -0.38 0.01 0.01 -0.04 9 1 0.07 0.32 -0.16 0.13 -0.20 0.21 0.12 -0.47 0.34 10 1 -0.01 0.37 -0.28 -0.02 0.32 -0.26 0.01 0.34 -0.14 13 14 15 A B B Frequencies -- 1324.1605 1373.5544 1418.3084 Red. masses -- 1.3767 1.2176 1.2189 Frc consts -- 1.4223 1.3535 1.4447 IR Inten -- 18.9206 3.3666 38.3923 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.04 -0.01 0.05 -0.04 0.05 -0.04 -0.07 0.04 2 6 0.11 -0.04 -0.01 0.05 -0.04 -0.05 -0.04 -0.07 -0.04 3 8 -0.04 -0.02 -0.02 -0.04 -0.01 -0.02 0.03 0.02 -0.00 4 1 -0.01 0.35 0.43 -0.02 0.24 0.30 0.02 -0.20 -0.24 5 1 -0.11 0.13 0.17 -0.02 0.49 0.26 0.02 0.31 0.13 6 1 0.07 0.33 -0.07 0.06 -0.04 -0.18 -0.07 0.39 0.34 7 8 0.04 0.02 -0.02 -0.04 -0.01 0.02 0.03 0.02 0.00 8 1 0.01 -0.35 0.43 -0.02 0.24 -0.30 0.02 -0.20 0.24 9 1 0.11 -0.13 0.17 -0.02 0.49 -0.26 0.02 0.31 -0.13 10 1 -0.07 -0.33 -0.07 0.06 -0.04 0.18 -0.07 0.39 -0.34 16 17 18 A B A Frequencies -- 1429.4693 1503.2339 1504.6422 Red. masses -- 1.3370 1.0902 1.0812 Frc consts -- 1.6096 1.4515 1.4422 IR Inten -- 34.8991 4.5892 0.1759 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 -0.01 -0.03 -0.03 -0.04 -0.03 -0.02 -0.05 2 6 -0.03 -0.11 -0.01 -0.03 -0.03 0.04 0.03 0.02 -0.05 3 8 0.03 0.02 0.00 0.00 0.00 0.01 0.01 0.00 -0.00 4 1 0.02 -0.19 -0.24 -0.00 -0.03 -0.04 0.01 -0.02 -0.03 5 1 0.09 0.23 0.11 0.47 0.07 -0.15 -0.46 -0.10 0.12 6 1 -0.08 0.50 0.25 -0.06 0.24 -0.43 0.04 -0.12 0.49 7 8 -0.03 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 8 1 -0.02 0.19 -0.24 -0.00 -0.03 0.04 -0.01 0.02 -0.03 9 1 -0.09 -0.23 0.11 0.47 0.07 0.15 0.46 0.10 0.12 10 1 0.08 -0.50 0.25 -0.06 0.24 0.43 -0.04 0.12 0.49 19 20 21 B A A Frequencies -- 2969.8008 2984.7512 3032.9814 Red. masses -- 1.0679 1.0719 1.0906 Frc consts -- 5.5492 5.6262 5.9112 IR Inten -- 7.2515 115.2333 0.2631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.03 -0.05 0.06 0.00 -0.01 2 6 -0.01 0.03 -0.04 -0.01 0.03 -0.05 -0.06 -0.00 -0.01 3 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 4 1 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 5 1 0.26 -0.29 0.56 0.26 -0.31 0.56 0.04 -0.06 0.11 6 1 -0.18 -0.00 -0.01 -0.15 -0.00 -0.01 0.69 0.06 -0.02 7 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 1 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 9 1 0.26 -0.29 -0.56 -0.26 0.31 0.56 -0.04 0.06 0.11 10 1 -0.18 -0.00 0.01 0.15 0.00 -0.01 -0.69 -0.06 -0.02 22 23 24 B B A Frequencies -- 3056.2271 3819.6929 3820.6856 Red. masses -- 1.0953 1.0664 1.0662 Frc consts -- 6.0280 9.1669 9.1701 IR Inten -- 63.4204 40.7937 13.8529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 -0.06 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 8 0.00 0.00 0.00 -0.04 -0.01 0.01 -0.04 -0.01 0.01 4 1 -0.01 -0.01 -0.01 0.66 0.17 -0.17 0.66 0.17 -0.17 5 1 0.05 -0.08 0.14 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 1 0.68 0.06 -0.01 0.01 0.00 0.00 0.01 -0.00 0.00 7 8 0.00 0.00 -0.00 -0.04 -0.01 -0.01 0.04 0.01 0.01 8 1 -0.01 -0.01 0.01 0.66 0.17 0.17 -0.66 -0.17 -0.17 9 1 0.05 -0.08 -0.14 -0.00 -0.00 0.00 0.00 -0.00 -0.00 10 1 0.68 0.06 0.01 0.01 0.00 -0.00 -0.01 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 -- 117.052995 342.392384 404.918537 X -0.085722 -0.000000 0.996319 Y 0.996319 0.000000 0.085722 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.73995 0.25297 0.21390 Rotational constants (GHZ): 15.41815 5.27097 4.45705 Zero-point vibrational energy 221231.0 (Joules/Mol) 52.87549 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 147.43 164.29 382.75 445.72 757.13 (Kelvin) 1238.38 1272.36 1498.80 1543.81 1603.52 1676.23 1858.08 1905.17 1976.24 2040.63 2056.69 2162.82 2164.84 4272.88 4294.39 4363.78 4397.23 5495.69 5497.11 Zero-point correction= 0.084262 (Hartree/Particle) Thermal correction to Energy= 0.089886 Thermal correction to Enthalpy= 0.090830 Thermal correction to Gibbs Free Energy= 0.056574 Sum of electronic and zero-point Energies= -230.251401 Sum of electronic and thermal Energies= -230.245778 Sum of electronic and thermal Enthalpies= -230.244834 Sum of electronic and thermal Free Energies= -230.279089 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.404 17.389 72.096 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.295 Rotational 0.889 2.981 22.922 Vibrational 54.627 11.428 10.880 Vibration 1 0.605 1.947 3.407 Vibration 2 0.607 1.938 3.196 Vibration 3 0.672 1.735 1.622 Vibration 4 0.699 1.655 1.363 Vibration 5 0.881 1.192 0.596 Q Log10(Q) Ln(Q) Total Bot 0.949758D-26 -26.022387 -59.918760 Total V=0 0.544024D+13 12.735618 29.324844 Vib (Bot) 0.216886D-37 -37.663768 -86.724030 Vib (Bot) 1 0.200188D+01 0.301439 0.694089 Vib (Bot) 2 0.179206D+01 0.253352 0.583365 Vib (Bot) 3 0.727945D+00 -0.137902 -0.317530 Vib (Bot) 4 0.610461D+00 -0.214342 -0.493540 Vib (Bot) 5 0.304978D+00 -0.515732 -1.187516 Vib (V=0) 0.124233D+02 1.094237 2.519574 Vib (V=0) 1 0.256338D+01 0.408813 0.941327 Vib (V=0) 2 0.236050D+01 0.373005 0.858875 Vib (V=0) 3 0.138312D+01 0.140860 0.324343 Vib (V=0) 4 0.128909D+01 0.110283 0.253937 Vib (V=0) 5 0.108567D+01 0.035699 0.082199 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.192056D+08 7.283428 16.770712 Rotational 0.228009D+05 4.357953 10.034557 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015253 0.000022559 0.000036423 2 6 -0.000011910 -0.000024489 -0.000036423 3 8 0.000011600 -0.000005284 -0.000007631 4 1 -0.000003698 0.000000099 0.000004077 5 1 -0.000001652 0.000010124 -0.000006486 6 1 -0.000000075 0.000009615 -0.000000705 7 8 0.000010376 -0.000007404 0.000007631 8 1 -0.000001935 0.000003154 -0.000004077 9 1 -0.000009594 -0.000003631 0.000006486 10 1 -0.000008364 -0.000004742 0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036423 RMS 0.000013063 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047465 RMS 0.000009195 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 --- 0.00037 0.00131 0.00312 0.04762 0.04886 Eigenvalues --- 0.05183 0.05822 0.09959 0.10538 0.12081 Eigenvalues --- 0.13371 0.16415 0.16750 0.21171 0.24626 Eigenvalues --- 0.28326 0.31139 0.31208 0.32144 0.32587 Eigenvalues --- 0.36865 0.37789 0.52522 0.52561 Angle between quadratic step and forces= 76.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041674 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.53D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87311 -0.00005 0.00000 -0.00013 -0.00013 2.87297 R2 2.68449 0.00001 0.00000 0.00002 0.00002 2.68451 R3 2.07728 0.00001 0.00000 0.00003 0.00003 2.07732 R4 2.06818 -0.00001 0.00000 -0.00003 -0.00003 2.06815 R5 2.68449 0.00001 0.00000 0.00002 0.00002 2.68451 R6 2.07728 0.00001 0.00000 0.00003 0.00003 2.07732 R7 2.06818 -0.00001 0.00000 -0.00003 -0.00003 2.06815 R8 1.82145 -0.00000 0.00000 -0.00001 -0.00001 1.82145 R9 1.82145 -0.00000 0.00000 -0.00001 -0.00001 1.82145 A1 1.99616 -0.00001 0.00000 -0.00003 -0.00003 1.99613 A2 1.88955 -0.00001 0.00000 -0.00008 -0.00008 1.88947 A3 1.92253 0.00001 0.00000 0.00009 0.00009 1.92262 A4 1.94126 0.00001 0.00000 0.00003 0.00003 1.94129 A5 1.83980 0.00000 0.00000 -0.00001 -0.00001 1.83979 A6 1.87053 0.00000 0.00000 0.00001 0.00001 1.87053 A7 1.99616 -0.00001 0.00000 -0.00003 -0.00003 1.99613 A8 1.88955 -0.00001 0.00000 -0.00008 -0.00008 1.88947 A9 1.92253 0.00001 0.00000 0.00009 0.00009 1.92262 A10 1.94126 0.00001 0.00000 0.00003 0.00003 1.94129 A11 1.83980 0.00000 0.00000 -0.00001 -0.00001 1.83979 A12 1.87053 0.00000 0.00000 0.00001 0.00001 1.87053 A13 1.90488 -0.00000 0.00000 -0.00000 -0.00000 1.90488 A14 1.90488 -0.00000 0.00000 -0.00000 -0.00000 1.90488 D1 0.93455 -0.00000 0.00000 -0.00083 -0.00083 0.93372 D2 3.10948 -0.00000 0.00000 -0.00087 -0.00087 3.10861 D3 -1.13355 -0.00000 0.00000 -0.00086 -0.00086 -1.13441 D4 3.10948 -0.00000 0.00000 -0.00087 -0.00087 3.10861 D5 -0.99877 -0.00000 0.00000 -0.00090 -0.00090 -0.99968 D6 1.04138 -0.00000 0.00000 -0.00089 -0.00089 1.04049 D7 -1.13355 -0.00000 0.00000 -0.00086 -0.00086 -1.13441 D8 1.04138 -0.00000 0.00000 -0.00089 -0.00089 1.04049 D9 3.08154 -0.00000 0.00000 -0.00088 -0.00088 3.08065 D10 0.75694 -0.00000 0.00000 0.00057 0.00057 0.75750 D11 -1.39029 0.00001 0.00000 0.00066 0.00066 -1.38962 D12 2.87135 0.00000 0.00000 0.00065 0.00065 2.87200 D13 0.75694 -0.00000 0.00000 0.00057 0.00057 0.75750 D14 -1.39029 0.00001 0.00000 0.00066 0.00066 -1.38962 D15 2.87135 0.00000 0.00000 0.00065 0.00065 2.87200 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000961 0.001800 YES RMS Displacement 0.000417 0.001200 YES Predicted change in Energy=-2.054978D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5204 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4206 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0993 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4206 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0993 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0944 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9639 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9639 -DE/DX = 0.0 ! ! A1 A(2,1,7) 114.3714 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.2632 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.1529 -DE/DX = 0.0 ! ! A4 A(7,1,9) 111.2261 -DE/DX = 0.0 ! ! A5 A(7,1,10) 105.4129 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.1734 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.3714 -DE/DX = 0.0 ! ! A8 A(1,2,5) 108.2632 -DE/DX = 0.0 ! ! A9 A(1,2,6) 110.1529 -DE/DX = 0.0 ! ! A10 A(3,2,5) 111.2261 -DE/DX = 0.0 ! ! A11 A(3,2,6) 105.4129 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.1734 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.1418 -DE/DX = 0.0 ! ! A14 A(1,7,8) 109.1418 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 53.5457 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) 178.1601 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -64.9476 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 178.1601 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -57.2255 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 59.6668 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -64.9476 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) 59.6668 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) 176.5591 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 43.3693 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) -79.6575 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) 164.516 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 43.3693 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) -79.6575 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) 164.516 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.653693D+00 0.166152D+01 0.554224D+01 x -0.566115D+00 -0.143892D+01 -0.479972D+01 y 0.326847D+00 0.830761D+00 0.277112D+01 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 0.361715D+02 0.536006D+01 0.596387D+01 aniso 0.270554D+01 0.400919D+00 0.446083D+00 xx 0.365423D+02 0.541501D+01 0.602501D+01 yx -0.942454D+00 -0.139657D+00 -0.155390D+00 yy 0.354540D+02 0.525374D+01 0.584558D+01 zx 0.539811D+00 0.799917D-01 0.890028D-01 zy 0.934980D+00 0.138550D+00 0.154157D+00 zz 0.365181D+02 0.541142D+01 0.602102D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.03685112 -0.05830807 0.05875638 6 2.51738843 -1.37383081 0.05875638 8 4.00654535 -0.90180424 -2.12438472 1 3.91440533 0.86951139 -2.53867773 1 3.52866775 -0.83206872 1.79049454 1 2.26226010 -3.42539122 0.11704793 8 -1.52600805 -0.53033464 -2.12438472 1 -1.43386803 -2.30165027 -2.53867773 1 -1.04813045 -0.60007016 1.79049454 1 0.21827720 1.99325234 0.11704793 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.653693D+00 0.166152D+01 0.554224D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.653693D+00 0.166152D+01 0.554224D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.361715D+02 0.536006D+01 0.596387D+01 aniso 0.270554D+01 0.400919D+00 0.446083D+00 xx 0.370510D+02 0.549039D+01 0.610889D+01 yx -0.156547D+00 -0.231979D-01 -0.258111D-01 yy 0.343770D+02 0.509414D+01 0.566800D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.370864D+02 0.549564D+01 0.611472D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H6O2\ESSELMAN\30-May- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H6O2 1,2-ethanediol gGg\\0,1\C,-0.0451628586,-0.0160392 909,-0.0014605149\C,-0.008690996,0.0471318281,1.517171031\O,1.29696824 8,-0.0019370595,2.0747303677\H,1.8805212926,0.5703376222,1.563834424\H ,-0.5443874286,0.9520711287,1.8372769644\H,-0.5392524045,-0.8101343736 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THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 3 minutes 60.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 15.6 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 17:21:19 2026.