Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385330/Gau-523586.inp" -scrdir="/scratch/webmo-1704971/385330/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 523587. 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 gAg' -------------------------- 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 180. D5 60. D6 -59.25195 D7 59.25195 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) 180.0 estimate D2E/DX2 ! ! D2 D(7,1,2,5) -59.252 estimate D2E/DX2 ! ! D3 D(7,1,2,6) 59.252 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -59.252 estimate D2E/DX2 ! ! D5 D(9,1,2,5) 61.4961 estimate D2E/DX2 ! ! D6 D(9,1,2,6) 180.0 estimate D2E/DX2 ! ! D7 D(10,1,2,3) 59.252 estimate D2E/DX2 ! ! D8 D(10,1,2,5) 180.0 estimate D2E/DX2 ! ! D9 D(10,1,2,6) -61.4961 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 -1.363986 0.000000 -0.418308 8 1 0 -1.796014 0.787867 -0.075017 9 1 0 0.528645 0.888642 -0.362692 10 1 0 0.528645 -0.888642 -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 3.602120 3.826560 2.600453 8 H 1.962659 2.525236 3.826560 3.959466 2.330714 9 H 1.095763 2.144189 2.600453 2.330714 2.477976 10 H 1.095763 2.144189 2.600453 2.869278 3.049443 6 7 8 9 10 6 H 0.000000 7 O 2.600453 0.000000 8 H 2.869278 0.961890 0.000000 9 H 3.049443 2.091609 2.344558 0.000000 10 H 2.477976 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 0.724548 0.222205 -0.046345 2 6 0 -0.724548 -0.222205 -0.046345 3 8 0 -0.724548 -1.648893 -0.046345 4 1 0 -0.269672 -1.961280 0.741522 5 1 0 -1.226299 0.176865 0.842297 6 1 0 -1.226299 0.176865 -0.934987 7 8 0 0.724548 1.648893 -0.046345 8 1 0 0.269672 1.961280 0.741522 9 1 0 1.226299 -0.176865 0.842297 10 1 0 1.226299 -0.176865 -0.934987 --------------------------------------------------------------------- Rotational constants (GHZ): 27.6909908 4.1363757 3.8390444 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 131.0753840494 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 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -230.331076719 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) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13374 -19.13373 -10.22485 -10.22460 -1.04186 Alpha occ. eigenvalues -- -1.02841 -0.74572 -0.64221 -0.53875 -0.51484 Alpha occ. eigenvalues -- -0.47490 -0.42838 -0.42773 -0.36467 -0.34370 Alpha occ. eigenvalues -- -0.30731 -0.27631 Alpha virt. eigenvalues -- -0.01011 -0.00125 0.02638 0.03527 0.06580 Alpha virt. eigenvalues -- 0.07523 0.07926 0.11026 0.12043 0.13378 Alpha virt. eigenvalues -- 0.15390 0.16722 0.17119 0.18720 0.19841 Alpha virt. eigenvalues -- 0.21854 0.22864 0.23128 0.23304 0.23569 Alpha virt. eigenvalues -- 0.26745 0.28351 0.30116 0.30791 0.33106 Alpha virt. eigenvalues -- 0.38643 0.42738 0.47612 0.49954 0.51832 Alpha virt. eigenvalues -- 0.54252 0.55141 0.59332 0.59639 0.63081 Alpha virt. eigenvalues -- 0.64371 0.64709 0.72787 0.74832 0.79594 Alpha virt. eigenvalues -- 0.85576 0.90174 0.93439 0.99120 0.99960 Alpha virt. eigenvalues -- 1.01885 1.04511 1.07742 1.09209 1.15383 Alpha virt. eigenvalues -- 1.16870 1.19145 1.22199 1.24097 1.35059 Alpha virt. eigenvalues -- 1.35451 1.36116 1.42992 1.43136 1.50349 Alpha virt. eigenvalues -- 1.52201 1.69153 1.69568 1.72094 1.73104 Alpha virt. eigenvalues -- 1.75058 1.77991 1.93450 1.93659 1.98138 Alpha virt. eigenvalues -- 2.04057 2.09677 2.12139 2.13957 2.19457 Alpha virt. eigenvalues -- 2.20492 2.23626 2.30624 2.30717 2.41366 Alpha virt. eigenvalues -- 2.42611 2.48080 2.53383 2.55960 2.61409 Alpha virt. eigenvalues -- 2.71682 2.74376 2.79919 2.80032 2.94814 Alpha virt. eigenvalues -- 2.97585 3.12830 3.29701 3.29819 3.35038 Alpha virt. eigenvalues -- 3.37123 3.47050 3.47351 3.47997 3.49934 Alpha virt. eigenvalues -- 3.54246 3.57717 3.81794 3.93666 4.17664 Alpha virt. eigenvalues -- 4.22073 4.44702 5.01918 5.06202 5.36005 Alpha virt. eigenvalues -- 5.39852 5.74996 5.75985 6.87273 6.87500 Alpha virt. eigenvalues -- 6.96664 6.98391 7.02043 7.02630 7.13409 Alpha virt. eigenvalues -- 7.13689 7.31540 7.32026 23.90250 23.94654 Alpha virt. eigenvalues -- 49.92967 49.93840 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.976095 0.193426 -0.038563 -0.014383 -0.007114 -0.054799 2 C 0.193426 4.976095 0.170743 0.000978 0.362454 0.448860 3 O -0.038563 0.170743 8.119807 0.245352 -0.028466 -0.049305 4 H -0.014383 0.000978 0.245352 0.508793 -0.011072 0.009834 5 H -0.007114 0.362454 -0.028466 -0.011072 0.652057 -0.049278 6 H -0.054799 0.448860 -0.049305 0.009834 -0.049278 0.565444 7 O 0.170743 -0.038563 0.008905 0.001015 -0.007116 0.005201 8 H 0.000978 -0.014383 0.001015 0.000017 0.009295 -0.002120 9 H 0.362454 -0.007114 -0.007116 0.009295 -0.014069 0.007858 10 H 0.448860 -0.054799 0.005201 -0.002120 0.007858 -0.009227 7 8 9 10 1 C 0.170743 0.000978 0.362454 0.448860 2 C -0.038563 -0.014383 -0.007114 -0.054799 3 O 0.008905 0.001015 -0.007116 0.005201 4 H 0.001015 0.000017 0.009295 -0.002120 5 H -0.007116 0.009295 -0.014069 0.007858 6 H 0.005201 -0.002120 0.007858 -0.009227 7 O 8.119807 0.245352 -0.028466 -0.049305 8 H 0.245352 0.508793 -0.011072 0.009834 9 H -0.028466 -0.011072 0.652057 -0.049278 10 H -0.049305 0.009834 -0.049278 0.565444 Mulliken charges: 1 1 C -0.037697 2 C -0.037697 3 O -0.427574 4 H 0.252291 5 H 0.085451 6 H 0.127530 7 O -0.427574 8 H 0.252291 9 H 0.085451 10 H 0.127530 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.175283 2 C 0.175283 3 O -0.175283 7 O -0.175283 Electronic spatial extent (au): = 334.3546 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 2.2914 Tot= 2.2914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.5680 YY= -29.0040 ZZ= -22.8219 XY= -5.1055 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1034 YY= -2.5394 ZZ= 3.6428 XY= -5.1055 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 1.9471 XYY= 0.0000 XXY= -0.0000 XXZ= -0.7773 XZZ= -0.0000 YZZ= -0.0000 YYZ= 12.8332 XYZ= 1.2375 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -127.3957 YYYY= -239.0321 ZZZZ= -39.4964 XXXY= -53.3375 XXXZ= -0.0000 YYYX= -63.2955 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -73.6622 XXZZ= -25.3855 YYZZ= -40.6430 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.2004 N-N= 1.310753840494D+02 E-N=-8.030029252714D+02 KE= 2.295159022086D+02 Symmetry A KE= 1.163532280002D+02 Symmetry B KE= 1.131626742084D+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 -0.015249991 0.003752704 0.010385936 2 6 0.015249991 0.003752704 -0.010385936 3 8 -0.001918061 -0.007431198 0.014826179 4 1 -0.000820780 0.001248539 -0.000010160 5 1 -0.001103321 0.000559197 0.003078210 6 1 0.008529486 0.001870758 0.003084902 7 8 0.001918061 -0.007431198 -0.014826179 8 1 0.000820780 0.001248539 0.000010160 9 1 0.001103321 0.000559197 -0.003078210 10 1 -0.008529486 0.001870758 -0.003084902 ------------------------------------------------------------------- Cartesian Forces: Max 0.015249991 RMS 0.006986828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025001464 RMS 0.007599446 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=-1.12512643D-02 EMin= 5.58127518D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09164739 RMS(Int)= 0.00241364 Iteration 2 RMS(Cart)= 0.00271141 RMS(Int)= 0.00161096 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00161096 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00161096 ClnCor: largest displacement from symmetrization is 5.42D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86428 0.01059 0.00000 0.03319 0.03319 2.89747 R2 2.69605 0.00173 0.00000 0.00405 0.00405 2.70010 R3 2.07069 0.00200 0.00000 0.00568 0.00568 2.07637 R4 2.07069 -0.00461 0.00000 -0.01307 -0.01307 2.05762 R5 2.69605 0.00173 0.00000 0.00405 0.00405 2.70010 R6 2.07069 0.00200 0.00000 0.00568 0.00568 2.07637 R7 2.07069 -0.00461 0.00000 -0.01307 -0.01307 2.05762 R8 1.81771 0.00066 0.00000 0.00117 0.00117 1.81888 R9 1.81771 0.00066 0.00000 0.00117 0.00117 1.81888 A1 1.86837 0.02500 0.00000 0.11330 0.11225 1.98062 A2 1.90815 -0.00322 0.00000 0.01351 0.01195 1.92010 A3 1.90815 -0.00188 0.00000 -0.00043 0.00177 1.90992 A4 1.94356 -0.00708 0.00000 -0.01367 -0.01768 1.92588 A5 1.94356 -0.01423 0.00000 -0.09829 -0.09867 1.84490 A6 1.89165 0.00161 0.00000 -0.01193 -0.01330 1.87835 A7 1.86837 0.02500 0.00000 0.11330 0.11225 1.98062 A8 1.90815 -0.00322 0.00000 0.01351 0.01195 1.92010 A9 1.90815 -0.00188 0.00000 -0.00043 0.00177 1.90992 A10 1.94356 -0.00708 0.00000 -0.01367 -0.01768 1.92588 A11 1.94356 -0.01423 0.00000 -0.09829 -0.09867 1.84490 A12 1.89165 0.00161 0.00000 -0.01193 -0.01330 1.87835 A13 1.90156 -0.00192 0.00000 -0.01124 -0.01124 1.89032 A14 1.90156 -0.00192 0.00000 -0.01124 -0.01124 1.89032 D1 3.14159 -0.00521 0.00000 -0.07266 -0.07392 3.06767 D2 -1.03414 -0.00077 0.00000 -0.01453 -0.01419 -1.04833 D3 1.03414 -0.00183 0.00000 -0.02128 -0.02225 1.01190 D4 -1.03414 -0.00077 0.00000 -0.01453 -0.01419 -1.04833 D5 1.07331 0.00367 0.00000 0.04360 0.04554 1.11885 D6 3.14159 0.00261 0.00000 0.03686 0.03749 -3.10410 D7 1.03414 -0.00183 0.00000 -0.02128 -0.02225 1.01190 D8 3.14159 0.00261 0.00000 0.03686 0.03749 -3.10410 D9 -1.07331 0.00156 0.00000 0.03011 0.02943 -1.04388 D10 1.04720 0.00129 0.00000 0.04096 0.04278 1.08998 D11 -1.03760 -0.00629 0.00000 -0.03815 -0.03646 -1.07407 D12 3.13200 0.00642 0.00000 0.05463 0.05112 -3.10007 D13 1.04720 0.00129 0.00000 0.04096 0.04278 1.08998 D14 -1.03760 -0.00629 0.00000 -0.03815 -0.03646 -1.07407 D15 3.13200 0.00642 0.00000 0.05463 0.05112 -3.10007 Item Value Threshold Converged? Maximum Force 0.025001 0.000450 NO RMS Force 0.007599 0.000300 NO Maximum Displacement 0.229787 0.001800 NO RMS Displacement 0.090454 0.001200 NO Predicted change in Energy=-6.032359D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048191 0.021329 -0.007267 2 6 0 0.048191 0.021329 1.522977 3 8 0 1.391005 -0.027099 2.008846 4 1 0 1.848607 0.766060 1.712326 5 1 0 -0.474990 0.896363 1.932721 6 1 0 -0.439967 -0.868786 1.916657 7 8 0 -1.391005 -0.027099 -0.493135 8 1 0 -1.848607 0.766060 -0.196615 9 1 0 0.474990 0.896363 -0.417010 10 1 0 0.439967 -0.868786 -0.400947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533276 0.000000 3 O 2.477568 1.428833 0.000000 4 H 2.666358 1.957543 0.962510 0.000000 5 H 2.170574 1.098769 2.083391 2.337660 0.000000 6 H 2.155754 1.088846 2.017273 2.819936 1.765569 7 O 1.428833 2.477568 3.741589 3.998530 2.752570 8 H 1.957543 2.666358 3.998530 4.160942 2.537296 9 H 1.098769 2.170574 2.752570 2.537296 2.534501 10 H 1.088846 2.155754 2.723970 3.020415 3.065762 6 7 8 9 10 6 H 0.000000 7 O 2.723970 0.000000 8 H 3.020415 0.962510 0.000000 9 H 3.065762 2.083391 2.337660 0.000000 10 H 2.479026 2.017273 2.819936 1.765569 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 0.405314 0.650734 -0.020131 2 6 0 -0.405314 -0.650734 -0.020131 3 8 0 0.405314 -1.826361 -0.068559 4 1 0 0.950036 -1.850889 0.724600 5 1 0 -1.069195 -0.680255 0.854903 6 1 0 -1.031356 -0.687530 -0.910245 7 8 0 -0.405314 1.826361 -0.068559 8 1 0 -0.950036 1.850889 0.724600 9 1 0 1.069195 0.680255 0.854903 10 1 0 1.031356 0.687530 -0.910245 --------------------------------------------------------------------- Rotational constants (GHZ): 29.8455350 3.8039181 3.5810936 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 129.0919668387 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= 1.28D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385330/Gau-523587.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.948439 -0.000000 -0.000000 -0.316960 Ang= -36.96 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) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) 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) = -230.335391864 A.U. after 9 cycles NFock= 9 Conv=0.64D-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 0.002077764 -0.000568069 -0.000466757 2 6 -0.002077764 -0.000568069 0.000466757 3 8 -0.003649772 0.000060943 -0.004924727 4 1 0.001708825 0.000984936 0.000343976 5 1 -0.000574019 0.000266652 -0.000198163 6 1 -0.000828992 -0.000744462 0.000139125 7 8 0.003649772 0.000060943 0.004924727 8 1 -0.001708825 0.000984936 -0.000343976 9 1 0.000574019 0.000266652 0.000198163 10 1 0.000828992 -0.000744462 -0.000139125 ------------------------------------------------------------------- Cartesian Forces: Max 0.004924727 RMS 0.001791542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005773518 RMS 0.002033871 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= -4.32D-03 DEPred=-6.03D-03 R= 7.15D-01 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 5.0454D-01 8.0437D-01 Trust test= 7.15D-01 RLast= 2.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00558 0.01339 0.01339 0.04792 0.05025 Eigenvalues --- 0.05914 0.05925 0.11762 0.11786 0.13987 Eigenvalues --- 0.14046 0.16000 0.16059 0.22060 0.25760 Eigenvalues --- 0.31934 0.34111 0.34155 0.34155 0.34350 Eigenvalues --- 0.41469 0.42138 0.55069 0.55104 RFO step: Lambda=-1.49915847D-04 EMin= 5.58092052D-03 Quartic linear search produced a step of -0.17620. Iteration 1 RMS(Cart)= 0.01484418 RMS(Int)= 0.00027950 Iteration 2 RMS(Cart)= 0.00010259 RMS(Int)= 0.00026271 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026271 ClnCor: largest displacement from symmetrization is 8.72D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89747 -0.00451 -0.00585 -0.00596 -0.01181 2.88566 R2 2.70010 -0.00342 -0.00071 -0.00604 -0.00675 2.69335 R3 2.07637 0.00041 -0.00100 0.00204 0.00103 2.07741 R4 2.05762 0.00103 0.00230 0.00009 0.00239 2.06001 R5 2.70010 -0.00342 -0.00071 -0.00604 -0.00675 2.69335 R6 2.07637 0.00041 -0.00100 0.00204 0.00103 2.07741 R7 2.05762 0.00103 0.00230 0.00009 0.00239 2.06001 R8 1.81888 0.00152 -0.00021 0.00249 0.00228 1.82116 R9 1.81888 0.00152 -0.00021 0.00249 0.00228 1.82116 A1 1.98062 -0.00577 -0.01978 -0.00227 -0.02189 1.95874 A2 1.92010 0.00116 -0.00210 0.00460 0.00277 1.92287 A3 1.90992 0.00095 -0.00031 0.00186 0.00117 1.91109 A4 1.92588 0.00222 0.00312 0.00476 0.00854 1.93442 A5 1.84490 0.00219 0.01738 -0.00922 0.00818 1.85308 A6 1.87835 -0.00050 0.00234 -0.00018 0.00237 1.88071 A7 1.98062 -0.00577 -0.01978 -0.00227 -0.02189 1.95874 A8 1.92010 0.00116 -0.00210 0.00460 0.00277 1.92287 A9 1.90992 0.00095 -0.00031 0.00186 0.00117 1.91109 A10 1.92588 0.00222 0.00312 0.00476 0.00854 1.93442 A11 1.84490 0.00219 0.01738 -0.00922 0.00818 1.85308 A12 1.87835 -0.00050 0.00234 -0.00018 0.00237 1.88071 A13 1.89032 0.00232 0.00198 0.00990 0.01188 1.90221 A14 1.89032 0.00232 0.00198 0.00990 0.01188 1.90221 D1 3.06767 0.00022 0.01303 -0.00105 0.01221 3.07988 D2 -1.04833 -0.00021 0.00250 0.00709 0.00955 -1.03879 D3 1.01190 0.00044 0.00392 0.01071 0.01479 1.02669 D4 -1.04833 -0.00021 0.00250 0.00709 0.00955 -1.03879 D5 1.11885 -0.00063 -0.00802 0.01523 0.00688 1.12573 D6 -3.10410 0.00002 -0.00661 0.01885 0.01213 -3.09198 D7 1.01190 0.00044 0.00392 0.01071 0.01479 1.02669 D8 -3.10410 0.00002 -0.00661 0.01885 0.01213 -3.09198 D9 -1.04388 0.00067 -0.00519 0.02248 0.01738 -1.02650 D10 1.08998 0.00004 -0.00754 0.01672 0.00888 1.09885 D11 -1.07407 0.00107 0.00642 0.00866 0.01485 -1.05922 D12 -3.10007 -0.00065 -0.00901 0.01160 0.00314 -3.09693 D13 1.08998 0.00004 -0.00754 0.01672 0.00888 1.09885 D14 -1.07407 0.00107 0.00642 0.00866 0.01485 -1.05922 D15 -3.10007 -0.00065 -0.00901 0.01160 0.00314 -3.09693 Item Value Threshold Converged? Maximum Force 0.005774 0.000450 NO RMS Force 0.002034 0.000300 NO Maximum Displacement 0.036090 0.001800 NO RMS Displacement 0.014892 0.001200 NO Predicted change in Energy=-2.647936D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039941 0.018859 -0.004612 2 6 0 0.039941 0.018859 1.520322 3 8 0 1.385060 -0.021845 1.989748 4 1 0 1.842369 0.775639 1.700550 5 1 0 -0.490101 0.891554 1.927698 6 1 0 -0.444899 -0.876339 1.910055 7 8 0 -1.385060 -0.021845 -0.474037 8 1 0 -1.842369 0.775639 -0.184839 9 1 0 0.490101 0.891554 -0.411987 10 1 0 0.444899 -0.876339 -0.394345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527025 0.000000 3 O 2.451480 1.425258 0.000000 4 H 2.650167 1.963147 0.963716 0.000000 5 H 2.167501 1.099316 2.086715 2.346370 0.000000 6 H 2.152050 1.090110 2.021202 2.829226 1.768558 7 O 1.425258 2.451480 3.707263 3.972545 2.720952 8 H 1.963147 2.650167 3.972545 4.139081 2.510952 9 H 1.099316 2.167501 2.720952 2.510952 2.536715 10 H 1.090110 2.152050 2.701474 3.011733 3.064564 6 7 8 9 10 6 H 0.000000 7 O 2.701474 0.000000 8 H 3.011733 0.963716 0.000000 9 H 3.064564 2.086715 2.346370 0.000000 10 H 2.470222 2.021202 2.829226 1.768558 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 0.410771 0.643598 -0.024038 2 6 0 -0.410771 -0.643598 -0.024038 3 8 0 0.410771 -1.807545 -0.064742 4 1 0 0.950988 -1.838102 0.732742 5 1 0 -1.078871 -0.666910 0.848657 6 1 0 -1.031835 -0.678835 -0.919236 7 8 0 -0.410771 1.807545 -0.064742 8 1 0 -0.950988 1.838102 0.732742 9 1 0 1.078871 0.666910 0.848657 10 1 0 1.031835 0.678835 -0.919236 --------------------------------------------------------------------- Rotational constants (GHZ): 29.4515077 3.8752569 3.6395685 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 129.5915440551 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-1704971/385330/Gau-523587.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000000 0.000000 -0.001109 Ang= -0.13 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) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (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) = -230.335691433 A.U. after 9 cycles NFock= 9 Conv=0.15D-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 -0.000836229 -0.000063457 0.000427766 2 6 0.000836229 -0.000063457 -0.000427766 3 8 -0.000757658 0.000015821 -0.000764744 4 1 -0.000000613 0.000048140 0.000317990 5 1 -0.000202970 0.000011868 -0.000069837 6 1 -0.000021685 -0.000012373 0.000229033 7 8 0.000757658 0.000015821 0.000764744 8 1 0.000000613 0.000048140 -0.000317990 9 1 0.000202970 0.000011868 0.000069837 10 1 0.000021685 -0.000012373 -0.000229033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836229 RMS 0.000387139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000864550 RMS 0.000258135 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= -3.00D-04 DEPred=-2.65D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.19D-02 DXNew= 8.4853D-01 1.8578D-01 Trust test= 1.13D+00 RLast= 6.19D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00545 0.01297 0.01339 0.04921 0.05171 Eigenvalues --- 0.05935 0.05985 0.11575 0.11642 0.13860 Eigenvalues --- 0.13957 0.15916 0.16000 0.22044 0.25932 Eigenvalues --- 0.30716 0.34097 0.34155 0.34155 0.34217 Eigenvalues --- 0.40136 0.41469 0.55069 0.55353 RFO step: Lambda=-2.17198337D-05 EMin= 5.45439302D-03 Quartic linear search produced a step of 0.09160. Iteration 1 RMS(Cart)= 0.00743758 RMS(Int)= 0.00004461 Iteration 2 RMS(Cart)= 0.00004211 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 ClnCor: largest displacement from symmetrization is 1.07D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88566 -0.00072 -0.00108 -0.00173 -0.00282 2.88284 R2 2.69335 -0.00086 -0.00062 -0.00187 -0.00249 2.69086 R3 2.07741 0.00008 0.00009 0.00022 0.00031 2.07772 R4 2.06001 0.00010 0.00022 0.00013 0.00035 2.06036 R5 2.69335 -0.00086 -0.00062 -0.00187 -0.00249 2.69086 R6 2.07741 0.00008 0.00009 0.00022 0.00031 2.07772 R7 2.06001 0.00010 0.00022 0.00013 0.00035 2.06036 R8 1.82116 -0.00006 0.00021 -0.00025 -0.00004 1.82112 R9 1.82116 -0.00006 0.00021 -0.00025 -0.00004 1.82112 A1 1.95874 -0.00014 -0.00200 0.00123 -0.00077 1.95796 A2 1.92287 -0.00005 0.00025 -0.00073 -0.00048 1.92239 A3 1.91109 0.00017 0.00011 0.00107 0.00118 1.91227 A4 1.93442 0.00014 0.00078 0.00055 0.00133 1.93576 A5 1.85308 -0.00003 0.00075 -0.00098 -0.00024 1.85284 A6 1.88071 -0.00009 0.00022 -0.00123 -0.00102 1.87970 A7 1.95874 -0.00014 -0.00200 0.00123 -0.00077 1.95796 A8 1.92287 -0.00005 0.00025 -0.00073 -0.00048 1.92239 A9 1.91109 0.00017 0.00011 0.00107 0.00118 1.91227 A10 1.93442 0.00014 0.00078 0.00055 0.00133 1.93576 A11 1.85308 -0.00003 0.00075 -0.00098 -0.00024 1.85284 A12 1.88071 -0.00009 0.00022 -0.00123 -0.00102 1.87970 A13 1.90221 0.00023 0.00109 0.00082 0.00191 1.90411 A14 1.90221 0.00023 0.00109 0.00082 0.00191 1.90411 D1 3.07988 0.00001 0.00112 0.00770 0.00882 3.08870 D2 -1.03879 0.00006 0.00087 0.00877 0.00964 -1.02914 D3 1.02669 0.00002 0.00136 0.00747 0.00883 1.03552 D4 -1.03879 0.00006 0.00087 0.00877 0.00964 -1.02914 D5 1.12573 0.00010 0.00063 0.00983 0.01046 1.13620 D6 -3.09198 0.00007 0.00111 0.00854 0.00965 -3.08233 D7 1.02669 0.00002 0.00136 0.00747 0.00883 1.03552 D8 -3.09198 0.00007 0.00111 0.00854 0.00965 -3.08233 D9 -1.02650 0.00003 0.00159 0.00724 0.00883 -1.01767 D10 1.09885 0.00011 0.00081 0.01241 0.01322 1.11207 D11 -1.05922 0.00017 0.00136 0.01205 0.01342 -1.04580 D12 -3.09693 0.00022 0.00029 0.01379 0.01407 -3.08286 D13 1.09885 0.00011 0.00081 0.01241 0.01322 1.11207 D14 -1.05922 0.00017 0.00136 0.01205 0.01342 -1.04580 D15 -3.09693 0.00022 0.00029 0.01379 0.01407 -3.08286 Item Value Threshold Converged? Maximum Force 0.000865 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.018935 0.001800 NO RMS Displacement 0.007424 0.001200 NO Predicted change in Energy=-1.356396D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041295 0.016045 -0.003794 2 6 0 0.041295 0.016045 1.519504 3 8 0 1.386553 -0.018820 1.984987 4 1 0 1.837747 0.785659 1.705802 5 1 0 -0.492757 0.886132 1.927670 6 1 0 -0.438685 -0.881149 1.911173 7 8 0 -1.386553 -0.018820 -0.469276 8 1 0 -1.837747 0.785659 -0.190092 9 1 0 0.492757 0.886132 -0.411960 10 1 0 0.438685 -0.881149 -0.395463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525535 0.000000 3 O 2.448512 1.423941 0.000000 4 H 2.654397 1.963225 0.963694 0.000000 5 H 2.165969 1.099483 2.086631 2.343196 0.000000 6 H 2.151738 1.090295 2.020038 2.828881 1.768185 7 O 1.423941 2.448512 3.703177 3.971682 2.713515 8 H 1.963225 2.654397 3.971682 4.135658 2.510778 9 H 1.099483 2.165969 2.713515 2.510778 2.538721 10 H 1.090295 2.151738 2.703443 3.025051 3.063954 6 7 8 9 10 6 H 0.000000 7 O 2.703443 0.000000 8 H 3.025051 0.963694 0.000000 9 H 3.063954 2.086631 2.343196 0.000000 10 H 2.467863 2.020038 2.828881 1.768185 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 0.410655 0.642788 -0.027270 2 6 0 -0.410655 -0.642788 -0.027270 3 8 0 0.410655 -1.805476 -0.062135 4 1 0 0.939993 -1.841828 0.742344 5 1 0 -1.082524 -0.662887 0.842817 6 1 0 -1.028979 -0.681021 -0.924464 7 8 0 -0.410655 1.805476 -0.062135 8 1 0 -0.939993 1.841828 0.742344 9 1 0 1.082524 0.662887 0.842817 10 1 0 1.028979 0.681021 -0.924464 --------------------------------------------------------------------- Rotational constants (GHZ): 29.4676407 3.8821600 3.6470399 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 129.6775608279 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= 1.24D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385330/Gau-523587.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000297 Ang= 0.03 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) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) 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) = -230.335710813 A.U. after 9 cycles NFock= 9 Conv=0.82D-09 -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 -0.000379987 -0.000020954 -0.000068331 2 6 0.000379987 -0.000020954 0.000068331 3 8 0.000046252 -0.000033193 -0.000229404 4 1 -0.000099354 0.000011216 0.000216432 5 1 -0.000116121 -0.000012482 -0.000065395 6 1 -0.000050309 0.000055412 0.000127320 7 8 -0.000046252 -0.000033193 0.000229404 8 1 0.000099354 0.000011216 -0.000216432 9 1 0.000116121 -0.000012482 0.000065395 10 1 0.000050309 0.000055412 -0.000127320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379987 RMS 0.000141876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177236 RMS 0.000077750 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= -1.94D-05 DEPred=-1.36D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-02 DXNew= 8.4853D-01 1.3203D-01 Trust test= 1.43D+00 RLast= 4.40D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00422 0.00792 0.01339 0.04923 0.05275 Eigenvalues --- 0.05934 0.05951 0.11615 0.11638 0.13629 Eigenvalues --- 0.13954 0.16000 0.16135 0.22041 0.25507 Eigenvalues --- 0.33451 0.34106 0.34155 0.34155 0.34484 Eigenvalues --- 0.41469 0.45617 0.55069 0.56011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.91474629D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.33327 -1.33327 Iteration 1 RMS(Cart)= 0.00957739 RMS(Int)= 0.00009846 Iteration 2 RMS(Cart)= 0.00009189 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 1.27D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88284 0.00013 -0.00375 0.00293 -0.00083 2.88202 R2 2.69086 -0.00005 -0.00332 0.00184 -0.00148 2.68938 R3 2.07772 0.00002 0.00042 -0.00011 0.00031 2.07803 R4 2.06036 0.00002 0.00047 -0.00013 0.00033 2.06069 R5 2.69086 -0.00005 -0.00332 0.00184 -0.00148 2.68938 R6 2.07772 0.00002 0.00042 -0.00011 0.00031 2.07803 R7 2.06036 0.00002 0.00047 -0.00013 0.00033 2.06069 R8 1.82112 -0.00010 -0.00006 -0.00014 -0.00020 1.82092 R9 1.82112 -0.00010 -0.00006 -0.00014 -0.00020 1.82092 A1 1.95796 0.00011 -0.00103 0.00115 0.00012 1.95808 A2 1.92239 -0.00009 -0.00064 -0.00051 -0.00115 1.92124 A3 1.91227 0.00005 0.00157 -0.00039 0.00119 1.91345 A4 1.93576 0.00003 0.00178 -0.00003 0.00175 1.93751 A5 1.85284 -0.00005 -0.00031 0.00040 0.00008 1.85293 A6 1.87970 -0.00005 -0.00136 -0.00067 -0.00203 1.87767 A7 1.95796 0.00011 -0.00103 0.00115 0.00012 1.95808 A8 1.92239 -0.00009 -0.00064 -0.00051 -0.00115 1.92124 A9 1.91227 0.00005 0.00157 -0.00039 0.00119 1.91345 A10 1.93576 0.00003 0.00178 -0.00003 0.00175 1.93751 A11 1.85284 -0.00005 -0.00031 0.00040 0.00008 1.85293 A12 1.87970 -0.00005 -0.00136 -0.00067 -0.00203 1.87767 A13 1.90411 0.00002 0.00254 -0.00102 0.00152 1.90563 A14 1.90411 0.00002 0.00254 -0.00102 0.00152 1.90563 D1 3.08870 0.00001 0.01176 -0.00272 0.00905 3.09775 D2 -1.02914 0.00006 0.01286 -0.00230 0.01055 -1.01859 D3 1.03552 -0.00003 0.01177 -0.00367 0.00810 1.04362 D4 -1.02914 0.00006 0.01286 -0.00230 0.01055 -1.01859 D5 1.13620 0.00011 0.01395 -0.00189 0.01206 1.14826 D6 -3.08233 0.00003 0.01286 -0.00326 0.00961 -3.07272 D7 1.03552 -0.00003 0.01177 -0.00367 0.00810 1.04362 D8 -3.08233 0.00003 0.01286 -0.00326 0.00961 -3.07272 D9 -1.01767 -0.00006 0.01178 -0.00462 0.00715 -1.01051 D10 1.11207 0.00009 0.01763 0.00333 0.02095 1.13303 D11 -1.04580 0.00010 0.01789 0.00317 0.02106 -1.02474 D12 -3.08286 0.00018 0.01876 0.00376 0.02252 -3.06034 D13 1.11207 0.00009 0.01763 0.00333 0.02095 1.13303 D14 -1.04580 0.00010 0.01789 0.00317 0.02106 -1.02474 D15 -3.08286 0.00018 0.01876 0.00376 0.02252 -3.06034 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.023506 0.001800 NO RMS Displacement 0.009550 0.001200 NO Predicted change in Energy=-9.608474D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044096 0.012546 -0.003418 2 6 0 0.044096 0.012546 1.519128 3 8 0 1.390415 -0.016339 1.979539 4 1 0 1.832774 0.798098 1.715880 5 1 0 -0.494055 0.879761 1.928456 6 1 0 -0.431024 -0.886199 1.913650 7 8 0 -1.390415 -0.016339 -0.463828 8 1 0 -1.832774 0.798098 -0.200169 9 1 0 0.494055 0.879761 -0.412746 10 1 0 0.431024 -0.886199 -0.397940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525098 0.000000 3 O 2.447606 1.423160 0.000000 4 H 2.663779 1.963459 0.963589 0.000000 5 H 2.164870 1.099644 2.087302 2.337946 0.000000 6 H 2.152349 1.090472 2.019563 2.828559 1.767146 7 O 1.423160 2.447606 3.701764 3.975346 2.707301 8 H 1.963459 2.663779 3.975346 4.136119 2.515926 9 H 1.099644 2.164870 2.707301 2.515926 2.541179 10 H 1.090472 2.152349 2.707304 3.044666 3.063740 6 7 8 9 10 6 H 0.000000 7 O 2.707304 0.000000 8 H 3.044666 0.963589 0.000000 9 H 3.063740 2.087302 2.337946 0.000000 10 H 2.467099 2.019563 2.828559 1.767146 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 0.410476 0.642643 -0.030761 2 6 0 -0.410476 -0.642643 -0.030761 3 8 0 0.410476 -1.804792 -0.059646 4 1 0 0.923422 -1.850450 0.754790 5 1 0 -1.086415 -0.658863 0.836453 6 1 0 -1.026668 -0.683811 -0.929506 7 8 0 -0.410476 1.804792 -0.059646 8 1 0 -0.923422 1.850450 0.754790 9 1 0 1.086415 0.658863 0.836453 10 1 0 1.026668 0.683811 -0.929506 --------------------------------------------------------------------- Rotational constants (GHZ): 29.4901180 3.8825310 3.6492887 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 129.7014651165 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= 1.21D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385330/Gau-523587.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000537 Ang= 0.06 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) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) 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) = -230.335722821 A.U. after 9 cycles NFock= 9 Conv=0.12D-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 0.000235432 0.000034450 -0.000330344 2 6 -0.000235432 0.000034450 0.000330344 3 8 0.000420074 -0.000093029 0.000079670 4 1 -0.000138364 0.000012609 0.000075302 5 1 0.000077402 -0.000015506 -0.000047901 6 1 -0.000001486 0.000061476 -0.000009817 7 8 -0.000420074 -0.000093029 -0.000079670 8 1 0.000138364 0.000012609 -0.000075302 9 1 -0.000077402 -0.000015506 0.000047901 10 1 0.000001486 0.000061476 0.000009817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420074 RMS 0.000162190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000433780 RMS 0.000117438 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= -1.20D-05 DEPred=-9.61D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 6.02D-02 DXNew= 8.4853D-01 1.8066D-01 Trust test= 1.25D+00 RLast= 6.02D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00345 0.00674 0.01339 0.04919 0.05391 Eigenvalues --- 0.05934 0.06038 0.11638 0.11882 0.13851 Eigenvalues --- 0.13956 0.16000 0.16590 0.22036 0.25135 Eigenvalues --- 0.32876 0.34155 0.34155 0.34160 0.34545 Eigenvalues --- 0.41469 0.48235 0.55069 0.55740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-5.19648695D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27027 -0.02817 -0.24211 Iteration 1 RMS(Cart)= 0.00400701 RMS(Int)= 0.00002516 Iteration 2 RMS(Cart)= 0.00002451 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.74D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88202 0.00043 -0.00090 0.00158 0.00068 2.88270 R2 2.68938 0.00032 -0.00100 0.00097 -0.00003 2.68935 R3 2.07803 -0.00007 0.00016 -0.00022 -0.00006 2.07797 R4 2.06069 -0.00005 0.00018 -0.00019 -0.00002 2.06068 R5 2.68938 0.00032 -0.00100 0.00097 -0.00003 2.68935 R6 2.07803 -0.00007 0.00016 -0.00022 -0.00006 2.07797 R7 2.06069 -0.00005 0.00018 -0.00019 -0.00002 2.06068 R8 1.82092 -0.00007 -0.00006 -0.00009 -0.00015 1.82077 R9 1.82092 -0.00007 -0.00006 -0.00009 -0.00015 1.82077 A1 1.95808 0.00010 -0.00015 0.00043 0.00028 1.95836 A2 1.92124 -0.00002 -0.00043 0.00013 -0.00029 1.92095 A3 1.91345 -0.00004 0.00061 -0.00032 0.00029 1.91374 A4 1.93751 -0.00005 0.00080 -0.00039 0.00040 1.93791 A5 1.85293 -0.00002 -0.00003 -0.00013 -0.00017 1.85276 A6 1.87767 0.00002 -0.00080 0.00026 -0.00054 1.87713 A7 1.95808 0.00010 -0.00015 0.00043 0.00028 1.95836 A8 1.92124 -0.00002 -0.00043 0.00013 -0.00029 1.92095 A9 1.91345 -0.00004 0.00061 -0.00032 0.00029 1.91374 A10 1.93751 -0.00005 0.00080 -0.00039 0.00040 1.93791 A11 1.85293 -0.00002 -0.00003 -0.00013 -0.00017 1.85276 A12 1.87767 0.00002 -0.00080 0.00026 -0.00054 1.87713 A13 1.90563 -0.00016 0.00087 -0.00110 -0.00023 1.90540 A14 1.90563 -0.00016 0.00087 -0.00110 -0.00023 1.90540 D1 3.09775 -0.00001 0.00458 -0.00375 0.00083 3.09858 D2 -1.01859 -0.00001 0.00519 -0.00385 0.00133 -1.01726 D3 1.04362 -0.00002 0.00433 -0.00365 0.00068 1.04430 D4 -1.01859 -0.00001 0.00519 -0.00385 0.00133 -1.01726 D5 1.14826 -0.00001 0.00579 -0.00395 0.00184 1.15010 D6 -3.07272 -0.00002 0.00493 -0.00375 0.00118 -3.07154 D7 1.04362 -0.00002 0.00433 -0.00365 0.00068 1.04430 D8 -3.07272 -0.00002 0.00493 -0.00375 0.00118 -3.07154 D9 -1.01051 -0.00003 0.00407 -0.00354 0.00053 -1.00999 D10 1.13303 0.00007 0.00886 0.00271 0.01157 1.14459 D11 -1.02474 0.00005 0.00894 0.00251 0.01145 -1.01330 D12 -3.06034 0.00006 0.00949 0.00248 0.01197 -3.04837 D13 1.13303 0.00007 0.00886 0.00271 0.01157 1.14459 D14 -1.02474 0.00005 0.00894 0.00251 0.01145 -1.01330 D15 -3.06034 0.00006 0.00949 0.00248 0.01197 -3.04837 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.011420 0.001800 NO RMS Displacement 0.004004 0.001200 NO Predicted change in Energy=-2.549287D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045607 0.011488 -0.003509 2 6 0 0.045607 0.011488 1.519220 3 8 0 1.392701 -0.016849 1.977343 4 1 0 1.831072 0.802261 1.721923 5 1 0 -0.492596 0.878254 1.929346 6 1 0 -0.428424 -0.887287 1.914954 7 8 0 -1.392701 -0.016849 -0.461633 8 1 0 -1.831072 0.802261 -0.206212 9 1 0 0.492596 0.878254 -0.413635 10 1 0 0.428424 -0.887287 -0.399244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525458 0.000000 3 O 2.448123 1.423145 0.000000 4 H 2.669150 1.963237 0.963510 0.000000 5 H 2.164950 1.099613 2.087547 2.334145 0.000000 6 H 2.152869 1.090462 2.019419 2.827925 1.766765 7 O 1.423145 2.448123 3.702305 3.978890 2.707060 8 H 1.963237 2.669150 3.978890 4.138721 2.521488 9 H 1.099613 2.164950 2.707060 2.521488 2.541685 10 H 1.090462 2.152869 2.708442 3.053087 3.063942 6 7 8 9 10 6 H 0.000000 7 O 2.708442 0.000000 8 H 3.053087 0.963510 0.000000 9 H 3.063942 2.087547 2.334145 0.000000 10 H 2.467732 2.019419 2.827925 1.766765 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 0.410438 0.642881 -0.031298 2 6 0 -0.410438 -0.642881 -0.031298 3 8 0 0.410438 -1.805078 -0.059635 4 1 0 0.915235 -1.855963 0.759475 5 1 0 -1.086915 -0.658526 0.835467 6 1 0 -1.026532 -0.684585 -0.930073 7 8 0 -0.410438 1.805078 -0.059635 8 1 0 -0.915235 1.855963 0.759475 9 1 0 1.086915 0.658526 0.835467 10 1 0 1.026532 0.684585 -0.930073 --------------------------------------------------------------------- Rotational constants (GHZ): 29.5021459 3.8799518 3.6479097 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 129.6846273914 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= 1.20D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385330/Gau-523587.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000271 Ang= 0.03 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) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (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) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) 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) = -230.335726150 A.U. after 8 cycles NFock= 8 Conv=0.62D-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 0.000411192 0.000008260 -0.000279435 2 6 -0.000411192 0.000008260 0.000279435 3 8 0.000386629 -0.000053515 0.000061422 4 1 -0.000065669 0.000022002 0.000032458 5 1 0.000116972 -0.000007904 -0.000038216 6 1 -0.000024348 0.000031158 -0.000066574 7 8 -0.000386629 -0.000053515 -0.000061422 8 1 0.000065669 0.000022002 -0.000032458 9 1 -0.000116972 -0.000007904 0.000038216 10 1 0.000024348 0.000031158 0.000066574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411192 RMS 0.000169391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334755 RMS 0.000098187 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 1 2 3 4 5 6 DE= -3.33D-06 DEPred=-2.55D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 8.4853D-01 8.6431D-02 Trust test= 1.31D+00 RLast= 2.88D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.00618 0.01339 0.04916 0.05410 Eigenvalues --- 0.05934 0.06146 0.11639 0.12059 0.13958 Eigenvalues --- 0.14405 0.16000 0.16164 0.22035 0.26997 Eigenvalues --- 0.31780 0.34155 0.34155 0.34183 0.34261 Eigenvalues --- 0.41469 0.44467 0.55069 0.55596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-3.60722117D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.37233 -2.00000 0.69380 -0.06613 Iteration 1 RMS(Cart)= 0.00431203 RMS(Int)= 0.00002859 Iteration 2 RMS(Cart)= 0.00003048 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 1.05D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88270 0.00027 0.00127 -0.00021 0.00106 2.88376 R2 2.68935 0.00033 0.00072 0.00029 0.00101 2.69037 R3 2.07797 -0.00008 -0.00025 -0.00015 -0.00040 2.07757 R4 2.06068 -0.00004 -0.00021 0.00008 -0.00014 2.06054 R5 2.68935 0.00033 0.00072 0.00029 0.00101 2.69037 R6 2.07797 -0.00008 -0.00025 -0.00015 -0.00040 2.07757 R7 2.06068 -0.00004 -0.00021 0.00008 -0.00014 2.06054 R8 1.82077 -0.00002 -0.00008 -0.00003 -0.00011 1.82065 R9 1.82077 -0.00002 -0.00008 -0.00003 -0.00011 1.82065 A1 1.95836 -0.00002 0.00025 -0.00060 -0.00034 1.95801 A2 1.92095 0.00003 0.00029 -0.00008 0.00021 1.92116 A3 1.91374 -0.00007 -0.00027 -0.00042 -0.00069 1.91306 A4 1.93791 -0.00003 -0.00046 0.00033 -0.00012 1.93779 A5 1.85276 0.00005 -0.00030 0.00087 0.00057 1.85333 A6 1.87713 0.00003 0.00047 -0.00007 0.00040 1.87753 A7 1.95836 -0.00002 0.00025 -0.00060 -0.00034 1.95801 A8 1.92095 0.00003 0.00029 -0.00008 0.00021 1.92116 A9 1.91374 -0.00007 -0.00027 -0.00042 -0.00069 1.91306 A10 1.93791 -0.00003 -0.00046 0.00033 -0.00012 1.93779 A11 1.85276 0.00005 -0.00030 0.00087 0.00057 1.85333 A12 1.87713 0.00003 0.00047 -0.00007 0.00040 1.87753 A13 1.90540 -0.00009 -0.00114 0.00075 -0.00039 1.90502 A14 1.90540 -0.00009 -0.00114 0.00075 -0.00039 1.90502 D1 3.09858 0.00000 -0.00396 -0.00070 -0.00466 3.09392 D2 -1.01726 -0.00002 -0.00416 -0.00075 -0.00491 -1.02216 D3 1.04430 -0.00001 -0.00357 -0.00114 -0.00471 1.03959 D4 -1.01726 -0.00002 -0.00416 -0.00075 -0.00491 -1.02216 D5 1.15010 -0.00005 -0.00435 -0.00081 -0.00516 1.14494 D6 -3.07154 -0.00003 -0.00377 -0.00119 -0.00496 -3.07649 D7 1.04430 -0.00001 -0.00357 -0.00114 -0.00471 1.03959 D8 -3.07154 -0.00003 -0.00377 -0.00119 -0.00496 -3.07649 D9 -1.00999 -0.00001 -0.00318 -0.00158 -0.00476 -1.01474 D10 1.14459 0.00005 0.00360 0.00993 0.01353 1.15812 D11 -1.01330 0.00005 0.00338 0.01022 0.01359 -0.99971 D12 -3.04837 -0.00001 0.00323 0.00963 0.01285 -3.03551 D13 1.14459 0.00005 0.00360 0.00993 0.01353 1.15812 D14 -1.01330 0.00005 0.00338 0.01022 0.01359 -0.99971 D15 -3.04837 -0.00001 0.00323 0.00963 0.01285 -3.03551 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.013551 0.001800 NO RMS Displacement 0.004320 0.001200 NO Predicted change in Energy=-1.414076D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046896 0.011449 -0.003711 2 6 0 0.046896 0.011449 1.519422 3 8 0 1.395348 -0.019971 1.975007 4 1 0 1.831288 0.803265 1.729094 5 1 0 -0.488228 0.879427 1.930447 6 1 0 -0.428739 -0.886302 1.915356 7 8 0 -1.395348 -0.019971 -0.459297 8 1 0 -1.831288 0.803265 -0.213383 9 1 0 0.488228 0.879427 -0.414737 10 1 0 0.428739 -0.886302 -0.399646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526019 0.000000 3 O 2.448751 1.423681 0.000000 4 H 2.675288 1.963413 0.963449 0.000000 5 H 2.165440 1.099402 2.087765 2.329485 0.000000 6 H 2.152808 1.090390 2.020244 2.827907 1.766796 7 O 1.423681 2.448751 3.703218 3.984715 2.709734 8 H 1.963413 2.675288 3.984715 4.145803 2.530933 9 H 1.099402 2.165440 2.709734 2.530933 2.540345 10 H 1.090390 2.152808 2.706259 3.058319 3.063978 6 7 8 9 10 6 H 0.000000 7 O 2.706259 0.000000 8 H 3.058319 0.963449 0.000000 9 H 3.063978 2.087765 2.329485 0.000000 10 H 2.468705 2.020244 2.827907 1.766796 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 0.410680 0.643059 -0.030040 2 6 0 -0.410680 -0.643059 -0.030040 3 8 0 0.410680 -1.805491 -0.061460 4 1 0 0.907819 -1.863541 0.761776 5 1 0 -1.085226 -0.660017 0.837938 6 1 0 -1.028263 -0.682862 -0.927792 7 8 0 -0.410680 1.805491 -0.061460 8 1 0 -0.907819 1.863541 0.761776 9 1 0 1.085226 0.660017 0.837938 10 1 0 1.028263 0.682862 -0.927792 --------------------------------------------------------------------- Rotational constants (GHZ): 29.5050802 3.8764550 3.6454660 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 129.6474662104 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= 1.18D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385330/Gau-523587.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000251 Ang= 0.03 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) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (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) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) 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) = -230.335729266 A.U. after 8 cycles NFock= 8 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 0.000221828 0.000032019 -0.000040182 2 6 -0.000221828 0.000032019 0.000040182 3 8 0.000087472 -0.000041948 0.000001476 4 1 -0.000019656 0.000012567 -0.000003458 5 1 0.000069026 -0.000000890 0.000007989 6 1 0.000003194 -0.000001749 -0.000024967 7 8 -0.000087472 -0.000041948 -0.000001476 8 1 0.000019656 0.000012567 0.000003458 9 1 -0.000069026 -0.000000890 -0.000007989 10 1 -0.000003194 -0.000001749 0.000024967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221828 RMS 0.000066974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064368 RMS 0.000031537 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 1 2 3 4 5 6 7 DE= -3.12D-06 DEPred=-1.41D-06 R= 2.20D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-02 DXNew= 8.4853D-01 1.0753D-01 Trust test= 2.20D+00 RLast= 3.58D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00212 0.00537 0.01339 0.04919 0.05399 Eigenvalues --- 0.05937 0.06201 0.11635 0.11809 0.13375 Eigenvalues --- 0.13956 0.16000 0.16237 0.22036 0.26389 Eigenvalues --- 0.32707 0.33850 0.34155 0.34155 0.34205 Eigenvalues --- 0.39241 0.41469 0.55069 0.55963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-9.79458924D-07. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.53401 -0.28621 -0.50831 0.26050 0.00000 Iteration 1 RMS(Cart)= 0.00260392 RMS(Int)= 0.00000405 Iteration 2 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 9.91D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88376 0.00002 0.00095 -0.00070 0.00025 2.88400 R2 2.69037 0.00006 0.00092 -0.00045 0.00047 2.69084 R3 2.07757 -0.00003 -0.00031 0.00006 -0.00024 2.07733 R4 2.06054 -0.00001 -0.00016 0.00009 -0.00007 2.06046 R5 2.69037 0.00006 0.00092 -0.00045 0.00047 2.69084 R6 2.07757 -0.00003 -0.00031 0.00006 -0.00024 2.07733 R7 2.06054 -0.00001 -0.00016 0.00009 -0.00007 2.06046 R8 1.82065 0.00000 -0.00005 0.00001 -0.00003 1.82062 R9 1.82065 0.00000 -0.00005 0.00001 -0.00003 1.82062 A1 1.95801 -0.00006 -0.00015 -0.00039 -0.00053 1.95748 A2 1.92116 0.00006 0.00034 0.00031 0.00065 1.92181 A3 1.91306 -0.00002 -0.00060 0.00014 -0.00047 1.91259 A4 1.93779 -0.00001 -0.00042 0.00016 -0.00026 1.93752 A5 1.85333 0.00002 0.00024 -0.00017 0.00007 1.85340 A6 1.87753 0.00001 0.00061 -0.00006 0.00055 1.87808 A7 1.95801 -0.00006 -0.00015 -0.00039 -0.00053 1.95748 A8 1.92116 0.00006 0.00034 0.00031 0.00065 1.92181 A9 1.91306 -0.00002 -0.00060 0.00014 -0.00047 1.91259 A10 1.93779 -0.00001 -0.00042 0.00016 -0.00026 1.93752 A11 1.85333 0.00002 0.00024 -0.00017 0.00007 1.85340 A12 1.87753 0.00001 0.00061 -0.00006 0.00055 1.87808 A13 1.90502 -0.00004 -0.00066 0.00027 -0.00039 1.90463 A14 1.90502 -0.00004 -0.00066 0.00027 -0.00039 1.90463 D1 3.09392 -0.00002 -0.00464 -0.00041 -0.00505 3.08888 D2 -1.02216 -0.00003 -0.00504 -0.00025 -0.00529 -1.02745 D3 1.03959 0.00000 -0.00446 -0.00005 -0.00451 1.03508 D4 -1.02216 -0.00003 -0.00504 -0.00025 -0.00529 -1.02745 D5 1.14494 -0.00005 -0.00544 -0.00009 -0.00553 1.13941 D6 -3.07649 -0.00001 -0.00486 0.00011 -0.00475 -3.08124 D7 1.03959 0.00000 -0.00446 -0.00005 -0.00451 1.03508 D8 -3.07649 -0.00001 -0.00486 0.00011 -0.00475 -3.08124 D9 -1.01474 0.00002 -0.00427 0.00031 -0.00397 -1.01871 D10 1.15812 0.00002 0.00463 0.00012 0.00475 1.16287 D11 -0.99971 0.00000 0.00461 -0.00011 0.00449 -0.99521 D12 -3.03551 -0.00002 0.00397 -0.00004 0.00393 -3.03158 D13 1.15812 0.00002 0.00463 0.00012 0.00475 1.16287 D14 -0.99971 0.00000 0.00461 -0.00011 0.00449 -0.99521 D15 -3.03551 -0.00002 0.00397 -0.00004 0.00393 -3.03158 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.005334 0.001800 NO RMS Displacement 0.002606 0.001200 NO Predicted change in Energy=-4.540073D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047021 0.012215 -0.003769 2 6 0 0.047021 0.012215 1.519479 3 8 0 1.395941 -0.022543 1.974218 4 1 0 1.832236 0.801429 1.731488 5 1 0 -0.485406 0.881429 1.931052 6 1 0 -0.430424 -0.884662 1.915110 7 8 0 -1.395941 -0.022543 -0.458507 8 1 0 -1.832236 0.801429 -0.215777 9 1 0 0.485406 0.881429 -0.415341 10 1 0 0.430424 -0.884662 -0.399400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526149 0.000000 3 O 2.448628 1.423931 0.000000 4 H 2.676860 1.963364 0.963431 0.000000 5 H 2.165928 1.099274 2.087700 2.327593 0.000000 6 H 2.152553 1.090351 2.020483 2.827763 1.767018 7 O 1.423931 2.448628 3.703074 3.986995 2.712237 8 H 1.963364 2.676860 3.986995 4.149721 2.535591 9 H 1.099274 2.165928 2.712237 2.535591 2.539298 10 H 1.090351 2.152553 2.703615 3.057557 3.064119 6 7 8 9 10 6 H 0.000000 7 O 2.703615 0.000000 8 H 3.057557 0.963431 0.000000 9 H 3.064119 2.087700 2.327593 0.000000 10 H 2.469416 2.020483 2.827763 1.767018 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 0.410879 0.643009 -0.028441 2 6 0 -0.410879 -0.643009 -0.028441 3 8 0 0.410879 -1.805372 -0.063198 4 1 0 0.906405 -1.866408 0.760773 5 1 0 -1.083575 -0.661721 0.840773 6 1 0 -1.029761 -0.681246 -0.925317 7 8 0 -0.410879 1.805372 -0.063198 8 1 0 -0.906405 1.866408 0.760773 9 1 0 1.083575 0.661721 0.840773 10 1 0 1.029761 0.681246 -0.925317 --------------------------------------------------------------------- Rotational constants (GHZ): 29.5009209 3.8761548 3.6452209 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 129.6390652953 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= 1.18D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385330/Gau-523587.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000034 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) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) 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) = -230.335729903 A.U. after 7 cycles NFock= 7 Conv=0.48D-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 0.000003864 -0.000008288 0.000059011 2 6 -0.000003864 -0.000008288 -0.000059011 3 8 -0.000009391 0.000006052 0.000000736 4 1 0.000016826 0.000002955 0.000000743 5 1 0.000007075 0.000002623 0.000012681 6 1 -0.000013418 -0.000003341 -0.000006511 7 8 0.000009391 0.000006052 -0.000000736 8 1 -0.000016826 0.000002955 -0.000000743 9 1 -0.000007075 0.000002623 -0.000012681 10 1 0.000013418 -0.000003341 0.000006511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059011 RMS 0.000017195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051696 RMS 0.000012265 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 1 2 3 4 5 6 7 8 DE= -6.37D-07 DEPred=-4.54D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.83D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00383 0.01339 0.04923 0.05475 Eigenvalues --- 0.05937 0.05956 0.11633 0.11810 0.12765 Eigenvalues --- 0.13954 0.16000 0.17191 0.22037 0.25645 Eigenvalues --- 0.33393 0.34066 0.34155 0.34155 0.34445 Eigenvalues --- 0.41141 0.41469 0.55069 0.56125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-6.55523677D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.39365 -0.53387 0.14021 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00075599 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.09D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88400 -0.00005 -0.00005 -0.00013 -0.00018 2.88383 R2 2.69084 0.00001 0.00004 0.00005 0.00009 2.69093 R3 2.07733 0.00000 -0.00004 0.00003 -0.00001 2.07732 R4 2.06046 0.00001 -0.00001 0.00002 0.00001 2.06048 R5 2.69084 0.00001 0.00004 0.00005 0.00009 2.69093 R6 2.07733 0.00000 -0.00004 0.00003 -0.00001 2.07732 R7 2.06046 0.00001 -0.00001 0.00002 0.00001 2.06048 R8 1.82062 0.00001 0.00000 0.00002 0.00002 1.82064 R9 1.82062 0.00001 0.00000 0.00002 0.00002 1.82064 A1 1.95748 0.00000 -0.00016 0.00017 0.00001 1.95749 A2 1.92181 0.00001 0.00022 -0.00004 0.00018 1.92199 A3 1.91259 -0.00001 -0.00009 -0.00011 -0.00019 1.91239 A4 1.93752 -0.00001 -0.00009 -0.00003 -0.00012 1.93740 A5 1.85340 0.00001 -0.00005 0.00013 0.00008 1.85349 A6 1.87808 -0.00000 0.00016 -0.00013 0.00003 1.87812 A7 1.95748 0.00000 -0.00016 0.00017 0.00001 1.95749 A8 1.92181 0.00001 0.00022 -0.00004 0.00018 1.92199 A9 1.91259 -0.00001 -0.00009 -0.00011 -0.00019 1.91239 A10 1.93752 -0.00001 -0.00009 -0.00003 -0.00012 1.93740 A11 1.85340 0.00001 -0.00005 0.00013 0.00008 1.85349 A12 1.87808 -0.00000 0.00016 -0.00013 0.00003 1.87812 A13 1.90463 0.00002 -0.00010 0.00025 0.00015 1.90478 A14 1.90463 0.00002 -0.00010 0.00025 0.00015 1.90478 D1 3.08888 -0.00000 -0.00133 0.00006 -0.00127 3.08760 D2 -1.02745 -0.00000 -0.00139 0.00011 -0.00129 -1.02874 D3 1.03508 -0.00000 -0.00111 -0.00014 -0.00125 1.03383 D4 -1.02745 -0.00000 -0.00139 0.00011 -0.00129 -1.02874 D5 1.13941 -0.00000 -0.00145 0.00015 -0.00130 1.13811 D6 -3.08124 -0.00000 -0.00117 -0.00009 -0.00127 -3.08251 D7 1.03508 -0.00000 -0.00111 -0.00014 -0.00125 1.03383 D8 -3.08124 -0.00000 -0.00117 -0.00009 -0.00127 -3.08251 D9 -1.01871 -0.00001 -0.00089 -0.00034 -0.00124 -1.01994 D10 1.16287 0.00001 -0.00003 -0.00003 -0.00006 1.16282 D11 -0.99521 -0.00001 -0.00014 -0.00007 -0.00021 -0.99542 D12 -3.03158 -0.00000 -0.00026 0.00002 -0.00024 -3.03182 D13 1.16287 0.00001 -0.00003 -0.00003 -0.00006 1.16282 D14 -0.99521 -0.00001 -0.00014 -0.00007 -0.00021 -0.99542 D15 -3.03158 -0.00000 -0.00026 0.00002 -0.00024 -3.03182 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001679 0.001800 YES RMS Displacement 0.000756 0.001200 YES Predicted change in Energy=-3.086946D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5261 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.4239 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0993 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4239 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0993 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0904 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9634 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9634 -DE/DX = 0.0 ! ! A1 A(2,1,7) 112.1555 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.1114 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.5832 -DE/DX = 0.0 ! ! A4 A(7,1,9) 111.012 -DE/DX = 0.0 ! ! A5 A(7,1,10) 106.1921 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6062 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.1555 -DE/DX = 0.0 ! ! A8 A(1,2,5) 110.1114 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.5832 -DE/DX = 0.0 ! ! A10 A(3,2,5) 111.012 -DE/DX = 0.0 ! ! A11 A(3,2,6) 106.1921 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.6062 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.127 -DE/DX = 0.0 ! ! A14 A(1,7,8) 109.127 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.9795 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -58.8686 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 59.3059 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -58.8686 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 65.2833 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -176.5422 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 59.3059 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -176.5422 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) -58.3677 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 66.6278 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) -57.0214 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) -173.697 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 66.6278 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) -57.0214 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -173.697 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047021 0.012215 -0.003769 2 6 0 0.047021 0.012215 1.519479 3 8 0 1.395941 -0.022543 1.974218 4 1 0 1.832236 0.801429 1.731488 5 1 0 -0.485406 0.881429 1.931052 6 1 0 -0.430424 -0.884662 1.915110 7 8 0 -1.395941 -0.022543 -0.458507 8 1 0 -1.832236 0.801429 -0.215777 9 1 0 0.485406 0.881429 -0.415341 10 1 0 0.430424 -0.884662 -0.399400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526149 0.000000 3 O 2.448628 1.423931 0.000000 4 H 2.676860 1.963364 0.963431 0.000000 5 H 2.165928 1.099274 2.087700 2.327593 0.000000 6 H 2.152553 1.090351 2.020483 2.827763 1.767018 7 O 1.423931 2.448628 3.703074 3.986995 2.712237 8 H 1.963364 2.676860 3.986995 4.149721 2.535591 9 H 1.099274 2.165928 2.712237 2.535591 2.539298 10 H 1.090351 2.152553 2.703615 3.057557 3.064119 6 7 8 9 10 6 H 0.000000 7 O 2.703615 0.000000 8 H 3.057557 0.963431 0.000000 9 H 3.064119 2.087700 2.327593 0.000000 10 H 2.469416 2.020483 2.827763 1.767018 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 0.410879 0.643009 -0.028441 2 6 0 -0.410879 -0.643009 -0.028441 3 8 0 0.410879 -1.805372 -0.063198 4 1 0 0.906405 -1.866408 0.760773 5 1 0 -1.083575 -0.661721 0.840773 6 1 0 -1.029761 -0.681246 -0.925317 7 8 0 -0.410879 1.805372 -0.063198 8 1 0 -0.906405 1.866408 0.760773 9 1 0 1.083575 0.661721 0.840773 10 1 0 1.029761 0.681246 -0.925317 --------------------------------------------------------------------- Rotational constants (GHZ): 29.5009209 3.8761548 3.6452209 ********************************************************************** 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) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13615 -19.13615 -10.22440 -10.22416 -1.04069 Alpha occ. eigenvalues -- -1.03009 -0.74525 -0.64154 -0.53860 -0.51387 Alpha occ. eigenvalues -- -0.46991 -0.43047 -0.42403 -0.35697 -0.35060 Alpha occ. eigenvalues -- -0.30945 -0.27847 Alpha virt. eigenvalues -- -0.00981 -0.00121 0.02728 0.03686 0.06448 Alpha virt. eigenvalues -- 0.07429 0.08008 0.11542 0.11860 0.13867 Alpha virt. eigenvalues -- 0.15468 0.16368 0.17580 0.18138 0.19545 Alpha virt. eigenvalues -- 0.22535 0.22704 0.23054 0.23286 0.24581 Alpha virt. eigenvalues -- 0.26395 0.28769 0.30461 0.30667 0.32889 Alpha virt. eigenvalues -- 0.38224 0.43582 0.48399 0.50108 0.50994 Alpha virt. eigenvalues -- 0.53632 0.55648 0.59218 0.60900 0.63414 Alpha virt. eigenvalues -- 0.64510 0.66016 0.72832 0.74701 0.79923 Alpha virt. eigenvalues -- 0.86611 0.90335 0.93009 0.98381 1.00392 Alpha virt. eigenvalues -- 1.00975 1.04410 1.07229 1.09040 1.14775 Alpha virt. eigenvalues -- 1.17108 1.19130 1.22467 1.23916 1.34275 Alpha virt. eigenvalues -- 1.34435 1.36158 1.42837 1.42895 1.51649 Alpha virt. eigenvalues -- 1.53375 1.70811 1.71044 1.71388 1.72978 Alpha virt. eigenvalues -- 1.74676 1.80937 1.90840 1.93044 1.99543 Alpha virt. eigenvalues -- 2.02610 2.09518 2.10992 2.14703 2.20440 Alpha virt. eigenvalues -- 2.20501 2.20953 2.30074 2.31911 2.42726 Alpha virt. eigenvalues -- 2.43338 2.46230 2.56167 2.56473 2.63376 Alpha virt. eigenvalues -- 2.68949 2.75328 2.78370 2.81368 2.93525 Alpha virt. eigenvalues -- 2.97919 3.12323 3.30177 3.31359 3.33409 Alpha virt. eigenvalues -- 3.38631 3.44430 3.44700 3.47592 3.49040 Alpha virt. eigenvalues -- 3.55743 3.59215 3.82164 3.93302 4.19592 Alpha virt. eigenvalues -- 4.22405 4.41942 5.01683 5.05672 5.36181 Alpha virt. eigenvalues -- 5.37886 5.73692 5.76773 6.86032 6.88099 Alpha virt. eigenvalues -- 6.95845 6.96626 6.99295 7.03975 7.14522 Alpha virt. eigenvalues -- 7.15354 7.31235 7.31311 23.88969 23.96029 Alpha virt. eigenvalues -- 49.92602 49.92778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.898481 0.253200 -0.020576 -0.016346 -0.014850 -0.054461 2 C 0.253200 4.898481 0.165510 0.005911 0.371823 0.448623 3 O -0.020576 0.165510 8.114827 0.246288 -0.031626 -0.059301 4 H -0.016346 0.005911 0.246288 0.506471 -0.012133 0.011198 5 H -0.014850 0.371823 -0.031626 -0.012133 0.646398 -0.045965 6 H -0.054461 0.448623 -0.059301 0.011198 -0.045965 0.575741 7 O 0.165510 -0.020576 0.006826 0.000727 -0.003519 0.005049 8 H 0.005911 -0.016346 0.000727 0.000030 0.006572 -0.001457 9 H 0.371823 -0.014850 -0.003519 0.006572 -0.011657 0.008064 10 H 0.448623 -0.054461 0.005049 -0.001457 0.008064 -0.009378 7 8 9 10 1 C 0.165510 0.005911 0.371823 0.448623 2 C -0.020576 -0.016346 -0.014850 -0.054461 3 O 0.006826 0.000727 -0.003519 0.005049 4 H 0.000727 0.000030 0.006572 -0.001457 5 H -0.003519 0.006572 -0.011657 0.008064 6 H 0.005049 -0.001457 0.008064 -0.009378 7 O 8.114827 0.246288 -0.031626 -0.059301 8 H 0.246288 0.506471 -0.012133 0.011198 9 H -0.031626 -0.012133 0.646398 -0.045965 10 H -0.059301 0.011198 -0.045965 0.575741 Mulliken charges: 1 1 C -0.037316 2 C -0.037316 3 O -0.424204 4 H 0.252738 5 H 0.086893 6 H 0.121888 7 O -0.424204 8 H 0.252738 9 H 0.086893 10 H 0.121888 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.171466 2 C 0.171466 3 O -0.171466 7 O -0.171466 Electronic spatial extent (au): = 348.1245 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 2.5140 Tot= 2.5140 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.8743 YY= -32.1710 ZZ= -22.7555 XY= -0.7481 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3926 YY= -5.9041 ZZ= 3.5115 XY= -0.7481 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 2.0251 XYY= -0.0000 XXY= 0.0000 XXZ= 2.9161 XZZ= 0.0000 YZZ= -0.0000 YYZ= 11.2792 XYZ= -6.4367 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.7101 YYYY= -343.0977 ZZZZ= -39.5523 XXXY= 12.9349 XXXZ= -0.0000 YYYX= 7.1410 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -56.3570 XXZZ= -16.1687 YYZZ= -51.0486 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 3.0919 N-N= 1.296390652953D+02 E-N=-8.001197626886D+02 KE= 2.294906298084D+02 Symmetry A KE= 1.163081052920D+02 Symmetry B KE= 1.131825245163D+02 B after Tr= 0.002261 0.010752 0.000002 Rot= 1.000000 0.000000 0.000789 0.000000 Ang= 0.09 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 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=1.52614859 B2=1.42393139 B3=0.96343137 B4=1.09927383 B5=1.09035066 B6=1.42393139 B7=0.96343137 B8=1.09927383 B9=1.09035066 A1=112.15548057 A2=109.12703102 A3=110.11143158 A4=109.58321799 A5=112.15548057 A6=109.12703102 A7=110.11143158 A8=109.58321799 D1=66.62776705 D2=124.15186094 D3=-117.67363569 D4=176.9795303 D5=66.62776705 D6=-58.86860876 D7=59.30589461 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 gAg'\\0 ,1\C,-0.0470206618,0.0122146473,-0.0037689517\C,0.0470206617,0.0122146 473,1.5194794677\O,1.3959407753,-0.0225428482,1.9742179208\H,1.8322355 349,0.8014285298,1.7314875035\H,-0.4854058339,0.8814287788,1.931051793 4\H,-0.4304238807,-0.8846618421,1.9151104058\O,-1.3959407754,-0.022542 8482,-0.4585074048\H,-1.832235535,0.8014285297,-0.2157769875\H,0.48540 58338,0.8814287788,-0.4153412774\H,0.4304238806,-0.8846618421,-0.39939 98898\\Version=ES64L-G16RevC.01\State=1-A\HF=-230.3357299\RMSD=4.766e- 09\RMSF=1.719e-05\Dipole=0.,0.9890793,0.\Quadrupole=0.1660065,2.610682 7,-2.7766892,0.,-2.7671079,0.\PG=C02 [X(C2H6O2)]\\@ The archive entry for this job was punched. MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 5 minutes 28.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 24.2 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 17:19:31 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-1704971/385330/Gau-523587.chk" -------------------------- C2H6O2 1,2-ethanediol gAg' -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0470206618,0.0122146473,-0.0037689517 C,0,0.0470206617,0.0122146473,1.5194794677 O,0,1.3959407753,-0.0225428482,1.9742179208 H,0,1.8322355349,0.8014285298,1.7314875035 H,0,-0.4854058339,0.8814287788,1.9310517934 H,0,-0.4304238807,-0.8846618421,1.9151104058 O,0,-1.3959407754,-0.0225428482,-0.4585074048 H,0,-1.832235535,0.8014285297,-0.2157769875 H,0,0.4854058338,0.8814287788,-0.4153412774 H,0,0.4304238806,-0.8846618421,-0.3993998898 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5261 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4239 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0993 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0904 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4239 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0993 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0904 calculate D2E/DX2 analytically ! ! R8 R(3,4) 0.9634 calculate D2E/DX2 analytically ! ! R9 R(7,8) 0.9634 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 112.1555 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 110.1114 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.5832 calculate D2E/DX2 analytically ! ! A4 A(7,1,9) 111.012 calculate D2E/DX2 analytically ! ! A5 A(7,1,10) 106.1921 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 107.6062 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.1555 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 110.1114 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 109.5832 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 111.012 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 106.1921 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 107.6062 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.127 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 109.127 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.9795 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -58.8686 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) 59.3059 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) -58.8686 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) 65.2833 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) -176.5422 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 59.3059 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) -176.5422 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,6) -58.3677 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 66.6278 calculate D2E/DX2 analytically ! ! D11 D(9,1,7,8) -57.0214 calculate D2E/DX2 analytically ! ! D12 D(10,1,7,8) -173.697 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 66.6278 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,4) -57.0214 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) -173.697 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 -0.047021 0.012215 -0.003769 2 6 0 0.047021 0.012215 1.519479 3 8 0 1.395941 -0.022543 1.974218 4 1 0 1.832236 0.801429 1.731488 5 1 0 -0.485406 0.881429 1.931052 6 1 0 -0.430424 -0.884662 1.915110 7 8 0 -1.395941 -0.022543 -0.458507 8 1 0 -1.832236 0.801429 -0.215777 9 1 0 0.485406 0.881429 -0.415341 10 1 0 0.430424 -0.884662 -0.399400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526149 0.000000 3 O 2.448628 1.423931 0.000000 4 H 2.676860 1.963364 0.963431 0.000000 5 H 2.165928 1.099274 2.087700 2.327593 0.000000 6 H 2.152553 1.090351 2.020483 2.827763 1.767018 7 O 1.423931 2.448628 3.703074 3.986995 2.712237 8 H 1.963364 2.676860 3.986995 4.149721 2.535591 9 H 1.099274 2.165928 2.712237 2.535591 2.539298 10 H 1.090351 2.152553 2.703615 3.057557 3.064119 6 7 8 9 10 6 H 0.000000 7 O 2.703615 0.000000 8 H 3.057557 0.963431 0.000000 9 H 3.064119 2.087700 2.327593 0.000000 10 H 2.469416 2.020483 2.827763 1.767018 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 0.410879 0.643009 -0.028441 2 6 0 -0.410879 -0.643009 -0.028441 3 8 0 0.410879 -1.805372 -0.063198 4 1 0 0.906405 -1.866408 0.760773 5 1 0 -1.083575 -0.661721 0.840773 6 1 0 -1.029761 -0.681246 -0.925317 7 8 0 -0.410879 1.805372 -0.063198 8 1 0 -0.906405 1.866408 0.760773 9 1 0 1.083575 0.661721 0.840773 10 1 0 1.029761 0.681246 -0.925317 --------------------------------------------------------------------- Rotational constants (GHZ): 29.5009209 3.8761548 3.6452209 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 129.6390652953 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= 1.18D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385330/Gau-523587.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) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) 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) = -230.335729903 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -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 0.26809062D+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= 2.14D+01 1.47D+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= 2.93D+00 3.98D-01. 18 vectors produced by pass 2 Test12= 1.20D-14 5.56D-09 XBig12= 6.02D-02 3.92D-02. 18 vectors produced by pass 3 Test12= 1.20D-14 5.56D-09 XBig12= 4.28D-04 3.55D-03. 18 vectors produced by pass 4 Test12= 1.20D-14 5.56D-09 XBig12= 2.33D-06 2.25D-04. 17 vectors produced by pass 5 Test12= 1.20D-14 5.56D-09 XBig12= 5.29D-09 1.32D-05. 5 vectors produced by pass 6 Test12= 1.20D-14 5.56D-09 XBig12= 7.18D-12 3.98D-07. 3 vectors produced by pass 7 Test12= 1.20D-14 5.56D-09 XBig12= 1.04D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 115 with 18 vectors. Isotropic polarizability for W= 0.000000 36.27 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) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13615 -19.13615 -10.22440 -10.22416 -1.04069 Alpha occ. eigenvalues -- -1.03009 -0.74525 -0.64154 -0.53860 -0.51387 Alpha occ. eigenvalues -- -0.46991 -0.43047 -0.42403 -0.35697 -0.35060 Alpha occ. eigenvalues -- -0.30945 -0.27847 Alpha virt. eigenvalues -- -0.00981 -0.00121 0.02728 0.03686 0.06448 Alpha virt. eigenvalues -- 0.07429 0.08008 0.11542 0.11860 0.13867 Alpha virt. eigenvalues -- 0.15468 0.16368 0.17580 0.18138 0.19545 Alpha virt. eigenvalues -- 0.22535 0.22704 0.23054 0.23286 0.24581 Alpha virt. eigenvalues -- 0.26395 0.28769 0.30461 0.30667 0.32889 Alpha virt. eigenvalues -- 0.38224 0.43582 0.48399 0.50108 0.50994 Alpha virt. eigenvalues -- 0.53632 0.55648 0.59218 0.60900 0.63414 Alpha virt. eigenvalues -- 0.64510 0.66016 0.72832 0.74701 0.79923 Alpha virt. eigenvalues -- 0.86611 0.90335 0.93009 0.98381 1.00392 Alpha virt. eigenvalues -- 1.00975 1.04410 1.07229 1.09040 1.14775 Alpha virt. eigenvalues -- 1.17108 1.19130 1.22467 1.23916 1.34275 Alpha virt. eigenvalues -- 1.34435 1.36158 1.42837 1.42895 1.51649 Alpha virt. eigenvalues -- 1.53375 1.70811 1.71044 1.71388 1.72978 Alpha virt. eigenvalues -- 1.74676 1.80937 1.90840 1.93044 1.99543 Alpha virt. eigenvalues -- 2.02610 2.09518 2.10992 2.14703 2.20440 Alpha virt. eigenvalues -- 2.20501 2.20953 2.30074 2.31911 2.42726 Alpha virt. eigenvalues -- 2.43338 2.46230 2.56167 2.56473 2.63376 Alpha virt. eigenvalues -- 2.68949 2.75328 2.78370 2.81368 2.93525 Alpha virt. eigenvalues -- 2.97919 3.12323 3.30177 3.31359 3.33409 Alpha virt. eigenvalues -- 3.38631 3.44430 3.44700 3.47592 3.49040 Alpha virt. eigenvalues -- 3.55743 3.59215 3.82164 3.93302 4.19592 Alpha virt. eigenvalues -- 4.22405 4.41942 5.01683 5.05672 5.36181 Alpha virt. eigenvalues -- 5.37886 5.73692 5.76773 6.86032 6.88099 Alpha virt. eigenvalues -- 6.95845 6.96626 6.99295 7.03975 7.14522 Alpha virt. eigenvalues -- 7.15354 7.31235 7.31311 23.88969 23.96029 Alpha virt. eigenvalues -- 49.92602 49.92778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.898481 0.253200 -0.020576 -0.016346 -0.014850 -0.054461 2 C 0.253200 4.898481 0.165510 0.005911 0.371823 0.448623 3 O -0.020576 0.165510 8.114827 0.246288 -0.031626 -0.059302 4 H -0.016346 0.005911 0.246288 0.506471 -0.012133 0.011198 5 H -0.014850 0.371823 -0.031626 -0.012133 0.646398 -0.045965 6 H -0.054461 0.448623 -0.059302 0.011198 -0.045965 0.575741 7 O 0.165510 -0.020576 0.006826 0.000727 -0.003519 0.005049 8 H 0.005911 -0.016346 0.000727 0.000030 0.006572 -0.001457 9 H 0.371823 -0.014850 -0.003519 0.006572 -0.011657 0.008064 10 H 0.448623 -0.054461 0.005049 -0.001457 0.008064 -0.009378 7 8 9 10 1 C 0.165510 0.005911 0.371823 0.448623 2 C -0.020576 -0.016346 -0.014850 -0.054461 3 O 0.006826 0.000727 -0.003519 0.005049 4 H 0.000727 0.000030 0.006572 -0.001457 5 H -0.003519 0.006572 -0.011657 0.008064 6 H 0.005049 -0.001457 0.008064 -0.009378 7 O 8.114827 0.246288 -0.031626 -0.059302 8 H 0.246288 0.506471 -0.012133 0.011198 9 H -0.031626 -0.012133 0.646398 -0.045965 10 H -0.059302 0.011198 -0.045965 0.575741 Mulliken charges: 1 1 C -0.037315 2 C -0.037315 3 O -0.424204 4 H 0.252738 5 H 0.086893 6 H 0.121888 7 O -0.424204 8 H 0.252738 9 H 0.086893 10 H 0.121888 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.171466 2 C 0.171466 3 O -0.171466 7 O -0.171466 APT charges: 1 1 C 0.459909 2 C 0.459909 3 O -0.606164 4 H 0.242809 5 H -0.079248 6 H -0.017306 7 O -0.606164 8 H 0.242809 9 H -0.079248 10 H -0.017306 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.363355 2 C 0.363355 3 O -0.363355 7 O -0.363355 Electronic spatial extent (au): = 348.1245 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.5140 Tot= 2.5140 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.8743 YY= -32.1710 ZZ= -22.7555 XY= -0.7481 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3926 YY= -5.9041 ZZ= 3.5115 XY= -0.7481 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 2.0251 XYY= 0.0000 XXY= -0.0000 XXZ= 2.9161 XZZ= -0.0000 YZZ= -0.0000 YYZ= 11.2792 XYZ= -6.4367 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.7101 YYYY= -343.0978 ZZZZ= -39.5523 XXXY= 12.9349 XXXZ= 0.0000 YYYX= 7.1410 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -56.3570 XXZZ= -16.1687 YYZZ= -51.0486 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 3.0919 N-N= 1.296390652953D+02 E-N=-8.001197560666D+02 KE= 2.294906274424D+02 Symmetry A KE= 1.163081040367D+02 Symmetry B KE= 1.131825234057D+02 Exact polarizability: 36.475 -2.364 39.359 0.000 0.000 32.977 Approx polarizability: 47.943 -3.694 46.965 0.000 0.000 46.296 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 --- -3.5930 -2.4388 0.0006 0.0012 0.0018 4.7033 Low frequencies --- 136.6972 257.7983 267.1726 Diagonal vibrational polarizability: 34.7085531 37.2959897 30.6006378 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A B Frequencies -- 136.6972 257.7982 267.1725 Red. masses -- 2.8250 1.0650 1.5619 Frc consts -- 0.0311 0.0417 0.0657 IR Inten -- 5.7988 54.1479 46.8922 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.20 0.01 -0.01 0.00 -0.11 -0.07 0.03 2 6 -0.00 0.00 -0.20 -0.01 0.01 0.00 -0.11 -0.07 -0.03 3 8 0.00 -0.01 0.18 -0.04 -0.01 0.01 0.06 0.04 0.01 4 1 -0.08 0.22 0.24 0.51 0.39 -0.29 0.44 0.42 -0.18 5 1 -0.18 0.16 -0.33 0.01 0.03 0.02 -0.15 -0.15 -0.07 6 1 0.17 -0.16 -0.31 -0.02 -0.01 0.01 -0.03 -0.14 -0.07 7 8 -0.00 0.01 0.18 0.04 0.01 0.01 0.06 0.04 -0.01 8 1 0.08 -0.22 0.24 -0.51 -0.39 -0.29 0.44 0.42 0.18 9 1 0.18 -0.16 -0.33 -0.01 -0.03 0.02 -0.15 -0.15 0.07 10 1 -0.17 0.16 -0.31 0.02 0.01 0.01 -0.03 -0.14 0.07 4 5 6 B A A Frequencies -- 309.3097 468.4001 799.5908 Red. masses -- 1.9595 6.2387 1.0994 Frc consts -- 0.1105 0.8065 0.4141 IR Inten -- 164.3790 0.2584 0.4160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 -0.04 0.11 -0.18 0.01 0.00 0.00 0.06 2 6 -0.10 -0.06 0.04 -0.11 0.18 0.01 -0.00 -0.00 0.06 3 8 0.11 0.08 -0.02 0.00 0.37 -0.01 -0.00 0.00 -0.01 4 1 -0.45 -0.28 0.29 -0.17 0.34 0.08 0.06 -0.06 -0.06 5 1 -0.01 -0.15 0.10 -0.12 0.24 0.01 -0.38 -0.19 -0.24 6 1 -0.17 -0.15 0.09 -0.12 0.28 0.00 0.39 0.20 -0.22 7 8 0.11 0.08 0.02 -0.00 -0.37 -0.01 0.00 -0.00 -0.01 8 1 -0.45 -0.28 -0.29 0.17 -0.34 0.08 -0.06 0.06 -0.06 9 1 -0.01 -0.15 -0.10 0.12 -0.24 0.01 0.38 0.19 -0.24 10 1 -0.17 -0.15 -0.09 0.12 -0.28 0.00 -0.39 -0.20 -0.22 7 8 9 A B A Frequencies -- 1021.8786 1037.9142 1066.2690 Red. masses -- 3.5464 2.3082 3.9182 Frc consts -- 2.1819 1.4651 2.6247 IR Inten -- 0.3869 245.8476 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 0.06 0.01 0.08 -0.12 -0.09 0.01 0.30 -0.00 2 6 -0.30 -0.06 0.01 0.08 -0.12 0.09 -0.01 -0.30 -0.00 3 8 0.09 -0.08 -0.02 -0.08 0.13 -0.00 -0.11 0.14 0.00 4 1 -0.13 0.37 0.15 0.15 -0.36 -0.18 -0.08 0.05 -0.03 5 1 -0.24 -0.24 0.04 -0.23 0.01 -0.14 -0.06 -0.41 -0.01 6 1 -0.29 0.10 -0.00 0.35 -0.23 -0.10 -0.07 -0.44 0.03 7 8 -0.09 0.08 -0.02 -0.08 0.13 0.00 0.11 -0.14 0.00 8 1 0.13 -0.37 0.15 0.15 -0.36 0.18 0.08 -0.05 -0.03 9 1 0.24 0.24 0.04 -0.23 0.01 0.14 0.06 0.41 -0.01 10 1 0.29 -0.10 -0.00 0.35 -0.23 0.10 0.07 0.44 0.03 10 11 12 B A B Frequencies -- 1070.4853 1152.1741 1294.8198 Red. masses -- 2.0847 1.1484 1.3344 Frc consts -- 1.4075 0.8982 1.3182 IR Inten -- 12.7525 0.0190 22.1307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.13 -0.10 -0.07 0.00 -0.02 0.00 -0.04 -0.11 2 6 -0.09 0.13 0.10 0.07 -0.00 -0.02 0.00 -0.04 0.11 3 8 0.07 -0.08 -0.01 -0.02 -0.01 0.00 0.01 -0.01 -0.02 4 1 0.21 -0.38 -0.11 -0.19 0.36 0.14 -0.16 0.30 0.11 5 1 -0.38 0.17 -0.13 0.16 -0.35 0.04 -0.19 -0.09 -0.05 6 1 0.22 -0.09 -0.11 -0.03 0.39 0.03 0.20 0.52 -0.05 7 8 0.07 -0.08 0.01 0.02 0.01 0.00 0.01 -0.01 0.02 8 1 0.21 -0.38 0.11 0.19 -0.36 0.14 -0.16 0.30 -0.11 9 1 -0.38 0.17 0.13 -0.16 0.35 0.04 -0.19 -0.09 0.05 10 1 0.22 -0.09 0.11 0.03 -0.39 0.03 0.20 0.52 0.05 13 14 15 B A B Frequencies -- 1336.7781 1385.1936 1386.1867 Red. masses -- 1.1087 1.2405 1.2048 Frc consts -- 1.1673 1.4024 1.3640 IR Inten -- 0.8197 0.6676 63.6173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 -0.04 0.03 0.06 -0.03 -0.05 0.05 2 6 -0.01 -0.06 -0.00 0.04 -0.03 0.06 -0.03 -0.05 -0.05 3 8 0.01 -0.00 -0.03 -0.00 -0.02 -0.05 0.02 0.02 0.04 4 1 -0.09 0.15 0.05 -0.24 0.42 0.14 0.21 -0.35 -0.11 5 1 -0.05 0.67 -0.01 -0.12 0.40 -0.03 0.06 0.16 0.03 6 1 -0.00 -0.09 -0.00 0.15 -0.20 0.01 -0.16 0.51 0.01 7 8 0.01 -0.00 0.03 0.00 0.02 -0.05 0.02 0.02 -0.04 8 1 -0.09 0.15 -0.05 0.24 -0.42 0.14 0.21 -0.35 0.11 9 1 -0.05 0.67 0.01 0.12 -0.40 -0.03 0.06 0.16 -0.03 10 1 -0.00 -0.09 0.00 -0.15 0.20 0.01 -0.16 0.51 -0.01 16 17 18 A A B Frequencies -- 1423.8116 1500.0917 1514.1679 Red. masses -- 1.3311 1.0767 1.0899 Frc consts -- 1.5898 1.4275 1.4723 IR Inten -- 0.2634 0.0031 2.1876 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 -0.01 0.06 0.00 0.00 -0.06 -0.00 0.00 2 6 -0.01 -0.12 -0.01 -0.06 -0.00 0.00 -0.06 -0.00 -0.00 3 8 0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 4 1 0.07 -0.11 -0.04 -0.02 0.02 0.01 0.00 -0.01 -0.00 5 1 0.03 0.43 0.04 0.37 -0.01 0.31 0.38 0.03 0.31 6 1 -0.02 0.53 -0.04 0.41 -0.05 -0.30 0.40 -0.00 -0.30 7 8 -0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 8 1 -0.07 0.11 -0.04 0.02 -0.02 0.01 0.00 -0.01 0.00 9 1 -0.03 -0.43 0.04 -0.37 0.01 0.31 0.38 0.03 -0.31 10 1 0.02 -0.53 -0.04 -0.41 0.05 -0.30 0.40 -0.00 0.30 19 20 21 B A B Frequencies -- 2969.9337 2976.0816 3086.3139 Red. masses -- 1.0747 1.0693 1.0873 Frc consts -- 5.5852 5.5802 6.1022 IR Inten -- 88.8024 37.6262 14.6685 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.04 -0.04 -0.01 -0.03 -0.03 -0.00 0.05 2 6 0.04 0.00 -0.04 0.04 0.01 -0.03 -0.03 -0.00 -0.05 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 0.00 -0.01 0.00 -0.00 -0.00 -0.01 5 1 -0.42 -0.02 0.56 -0.40 -0.02 0.55 -0.04 -0.00 0.04 6 1 -0.03 -0.00 -0.07 -0.09 -0.00 -0.15 0.39 0.03 0.58 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 -0.00 0.01 0.00 -0.00 -0.00 0.01 9 1 -0.42 -0.02 -0.56 0.40 0.02 0.55 -0.04 -0.00 -0.04 10 1 -0.03 -0.00 0.07 0.09 0.00 -0.15 0.39 0.03 -0.58 22 23 24 A B A Frequencies -- 3101.4439 3823.6464 3824.5876 Red. masses -- 1.0972 1.0664 1.0664 Frc consts -- 6.2180 9.1862 9.1906 IR Inten -- 32.8219 27.6773 24.4268 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 -0.02 -0.00 -0.06 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 8 0.00 0.00 0.00 -0.02 0.00 -0.04 -0.02 0.00 -0.04 4 1 -0.00 -0.01 -0.01 0.37 -0.05 0.60 0.37 -0.05 0.60 5 1 -0.10 -0.01 0.12 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 1 0.38 0.03 0.57 0.00 0.00 0.01 0.00 0.00 0.01 7 8 -0.00 -0.00 0.00 -0.02 0.00 0.04 0.02 -0.00 -0.04 8 1 0.00 0.01 -0.01 0.37 -0.05 -0.60 -0.37 0.05 0.60 9 1 0.10 0.01 0.12 0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 1 -0.38 -0.03 0.57 0.00 0.00 -0.01 -0.00 -0.00 0.01 ------------------- - 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 -- 61.175758 465.600907 495.097897 X -0.160486 0.987038 0.000000 Y 0.987038 0.160486 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.41582 0.18603 0.17494 Rotational constants (GHZ): 29.50092 3.87615 3.64522 Zero-point vibrational energy 222569.7 (Joules/Mol) 53.19543 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 196.68 370.91 384.40 445.03 673.92 (Kelvin) 1150.43 1470.26 1493.33 1534.12 1540.19 1657.72 1862.96 1923.33 1992.98 1994.41 2048.55 2158.30 2178.55 4273.07 4281.92 4440.52 4462.29 5501.37 5502.73 Zero-point correction= 0.084772 (Hartree/Particle) Thermal correction to Energy= 0.090141 Thermal correction to Enthalpy= 0.091086 Thermal correction to Gibbs Free Energy= 0.057817 Sum of electronic and zero-point Energies= -230.250958 Sum of electronic and thermal Energies= -230.245589 Sum of electronic and thermal Enthalpies= -230.244644 Sum of electronic and thermal Free Energies= -230.277913 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.565 17.283 70.020 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.295 Rotational 0.889 2.981 22.782 Vibrational 54.787 11.321 8.943 Vibration 1 0.614 1.917 2.850 Vibration 2 0.667 1.750 1.677 Vibration 3 0.672 1.733 1.614 Vibration 4 0.699 1.656 1.366 Vibration 5 0.826 1.320 0.742 Q Log10(Q) Ln(Q) Total Bot 0.254761D-26 -26.593867 -61.234643 Total V=0 0.250413D+13 12.398657 28.548964 Vib (Bot) 0.624090D-38 -38.204753 -87.969695 Vib (Bot) 1 0.148880D+01 0.172836 0.397969 Vib (Bot) 2 0.754237D+00 -0.122492 -0.282048 Vib (Bot) 3 0.724396D+00 -0.140024 -0.322418 Vib (Bot) 4 0.611582D+00 -0.213545 -0.491706 Vib (Bot) 5 0.360591D+00 -0.442985 -1.020010 Vib (V=0) 0.613440D+01 0.787772 1.813912 Vib (V=0) 1 0.207052D+01 0.316079 0.727798 Vib (V=0) 2 0.140492D+01 0.147651 0.339978 Vib (V=0) 3 0.138020D+01 0.139941 0.322227 Vib (V=0) 4 0.128996D+01 0.110575 0.254609 Vib (V=0) 5 0.111646D+01 0.047844 0.110165 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.192056D+08 7.283428 16.770712 Rotational 0.212548D+05 4.327458 9.964340 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003888 -0.000008286 0.000059042 2 6 -0.000003888 -0.000008286 -0.000059042 3 8 -0.000009389 0.000006076 0.000000728 4 1 0.000016810 0.000002934 0.000000750 5 1 0.000007088 0.000002602 0.000012671 6 1 -0.000013407 -0.000003326 -0.000006515 7 8 0.000009389 0.000006076 -0.000000728 8 1 -0.000016810 0.000002934 -0.000000750 9 1 -0.000007088 0.000002602 -0.000012671 10 1 0.000013407 -0.000003326 0.000006515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059042 RMS 0.000017201 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051745 RMS 0.000012267 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 --- 0.00198 0.00268 0.00319 0.04619 0.04807 Eigenvalues --- 0.05171 0.06330 0.09601 0.10231 0.11798 Eigenvalues --- 0.14608 0.16015 0.16936 0.17148 0.25094 Eigenvalues --- 0.27131 0.31137 0.31210 0.33286 0.33703 Eigenvalues --- 0.35963 0.38076 0.52600 0.52642 Angle between quadratic step and forces= 74.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00086980 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.37D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88400 -0.00005 0.00000 -0.00023 -0.00023 2.88377 R2 2.69084 0.00001 0.00000 0.00002 0.00002 2.69086 R3 2.07733 0.00000 0.00000 0.00001 0.00001 2.07734 R4 2.06046 0.00001 0.00000 0.00003 0.00003 2.06049 R5 2.69084 0.00001 0.00000 0.00002 0.00002 2.69086 R6 2.07733 0.00000 0.00000 0.00001 0.00001 2.07734 R7 2.06046 0.00001 0.00000 0.00003 0.00003 2.06049 R8 1.82062 0.00001 0.00000 0.00002 0.00002 1.82064 R9 1.82062 0.00001 0.00000 0.00002 0.00002 1.82064 A1 1.95748 0.00000 0.00000 0.00002 0.00002 1.95750 A2 1.92181 0.00001 0.00000 0.00023 0.00023 1.92204 A3 1.91259 -0.00001 0.00000 -0.00019 -0.00019 1.91240 A4 1.93752 -0.00001 0.00000 -0.00012 -0.00012 1.93741 A5 1.85340 0.00001 0.00000 0.00005 0.00005 1.85346 A6 1.87808 -0.00000 0.00000 -0.00002 -0.00002 1.87806 A7 1.95748 0.00000 0.00000 0.00002 0.00002 1.95750 A8 1.92181 0.00001 0.00000 0.00023 0.00023 1.92204 A9 1.91259 -0.00001 0.00000 -0.00019 -0.00019 1.91240 A10 1.93752 -0.00001 0.00000 -0.00012 -0.00012 1.93741 A11 1.85340 0.00001 0.00000 0.00005 0.00005 1.85346 A12 1.87808 -0.00000 0.00000 -0.00002 -0.00002 1.87806 A13 1.90463 0.00002 0.00000 0.00013 0.00013 1.90476 A14 1.90463 0.00002 0.00000 0.00013 0.00013 1.90476 D1 3.08888 -0.00000 0.00000 -0.00150 -0.00150 3.08738 D2 -1.02745 -0.00000 0.00000 -0.00146 -0.00146 -1.02891 D3 1.03508 -0.00000 0.00000 -0.00145 -0.00145 1.03363 D4 -1.02745 -0.00000 0.00000 -0.00146 -0.00146 -1.02891 D5 1.13941 -0.00000 0.00000 -0.00142 -0.00142 1.13799 D6 -3.08124 -0.00000 0.00000 -0.00142 -0.00142 -3.08266 D7 1.03508 -0.00000 0.00000 -0.00145 -0.00145 1.03363 D8 -3.08124 -0.00000 0.00000 -0.00142 -0.00142 -3.08266 D9 -1.01871 -0.00001 0.00000 -0.00141 -0.00141 -1.02012 D10 1.16287 0.00001 0.00000 -0.00018 -0.00018 1.16269 D11 -0.99521 -0.00001 0.00000 -0.00042 -0.00042 -0.99563 D12 -3.03158 -0.00000 0.00000 -0.00036 -0.00036 -3.03195 D13 1.16287 0.00001 0.00000 -0.00018 -0.00018 1.16269 D14 -0.99521 -0.00001 0.00000 -0.00042 -0.00042 -0.99563 D15 -3.03158 -0.00000 0.00000 -0.00036 -0.00036 -3.03195 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002008 0.001800 NO RMS Displacement 0.000870 0.001200 YES Predicted change in Energy=-4.405315D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.526 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.4239 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0993 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4239 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0993 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0904 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9634 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9634 -DE/DX = 0.0 ! ! A1 A(2,1,7) 112.1567 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.1249 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.5725 -DE/DX = 0.0 ! ! A4 A(7,1,9) 111.0053 -DE/DX = 0.0 ! ! A5 A(7,1,10) 106.1952 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6052 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.1567 -DE/DX = 0.0 ! ! A8 A(1,2,5) 110.1249 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.5725 -DE/DX = 0.0 ! ! A10 A(3,2,5) 111.0053 -DE/DX = 0.0 ! ! A11 A(3,2,6) 106.1952 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.6052 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.1345 -DE/DX = 0.0 ! ! A14 A(1,7,8) 109.1345 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.8938 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -58.9522 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 59.2226 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -58.9522 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 65.2019 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -176.6234 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 59.2226 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -176.6234 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) -58.4486 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 66.6174 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) -57.0452 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) -173.7178 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 66.6174 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) -57.0452 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -173.7178 -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 0.989079D+00 0.251399D+01 0.838577D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.989079D+00 0.251399D+01 0.838577D+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 0.362702D+02 0.537468D+01 0.598014D+01 aniso 0.688552D+01 0.102033D+01 0.113527D+01 xx 0.397279D+02 0.588707D+01 0.655025D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.329770D+02 0.488669D+01 0.543718D+01 zx 0.209514D+01 0.310468D+00 0.345442D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.361056D+02 0.535029D+01 0.595300D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.08885617 0.00712229 0.02308234 6 0.08885617 -2.87140005 0.02308234 8 2.63794575 -3.73073118 -0.04259981 1 3.46242336 -3.27203717 1.51448043 1 -0.91728409 -3.64915902 1.66565899 1 -0.81338325 -3.61903417 -1.67176859 8 -2.63794575 0.86645342 -0.04259981 1 -3.46242336 0.40775941 1.51448043 1 0.91728409 0.78488126 1.66565899 1 0.81338325 0.75475641 -1.67176859 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.989079D+00 0.251399D+01 0.838577D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.989079D+00 0.251399D+01 0.838577D+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 0.362702D+02 0.537468D+01 0.598014D+01 aniso 0.688552D+01 0.102033D+01 0.113527D+01 xx 0.397279D+02 0.588707D+01 0.655025D+01 yx -0.209514D+01 -0.310468D+00 -0.345442D+00 yy 0.361056D+02 0.535029D+01 0.595300D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.329770D+02 0.488669D+01 0.543718D+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 gAg'\\0,1\C,-0.0470206618,0.0122146 473,-0.0037689517\C,0.0470206617,0.0122146473,1.5194794677\O,1.3959407 753,-0.0225428482,1.9742179208\H,1.8322355349,0.8014285298,1.731487503 5\H,-0.4854058339,0.8814287788,1.9310517934\H,-0.4304238807,-0.8846618 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SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL. Job cpu time: 0 days 0 hours 3 minutes 56.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 15.3 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 17:19:46 2026.