Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385328/Gau-519483.inp" -scrdir="/scratch/webmo-1704971/385328/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 519484. 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 aAg ------------------------- 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 180. 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) 180.0 estimate D2E/DX2 ! ! D11 D(9,1,7,8) 60.5497 estimate D2E/DX2 ! ! D12 D(10,1,7,8) -60.5497 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -60.0 estimate D2E/DX2 ! ! D14 D(5,2,3,4) -179.4503 estimate D2E/DX2 ! ! D15 D(6,2,3,4) 59.4503 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 -1.395903 0.000000 -1.379669 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 2.880535 0.000000 6 H 2.144189 1.095763 2.091609 2.344558 1.777284 7 O 1.426688 2.366619 3.602120 3.826560 2.600453 8 H 1.962659 3.214306 4.312483 4.430838 3.486667 9 H 1.095763 2.144189 2.600453 2.869278 2.477976 10 H 1.095763 2.144189 2.600453 2.330714 3.049443 6 7 8 9 10 6 H 0.000000 7 O 2.600453 0.000000 8 H 3.486667 0.961890 0.000000 9 H 3.049443 2.091609 2.351130 0.000000 10 H 2.477976 2.091609 2.351130 1.777284 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531559 -0.482566 -0.053910 2 6 0 0.570084 0.556316 0.013064 3 8 0 1.810388 -0.142669 -0.079157 4 1 0 1.876104 -0.760546 0.655106 5 1 0 0.449761 1.266312 -0.812843 6 1 0 0.491879 1.107564 0.956836 7 8 0 -1.771863 0.216418 0.038311 8 1 0 -2.492504 -0.419442 -0.001577 9 1 0 -0.453354 -1.033815 -0.997681 10 1 0 -0.411236 -1.192563 0.771998 --------------------------------------------------------------------- Rotational constants (GHZ): 29.0034997 4.0640195 3.7636660 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5997693505 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 1.09D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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 canonical form, NReq=70190392. 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) = -230.333859338 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13416 -19.13071 -10.22309 -10.22033 -1.03874 Alpha occ. eigenvalues -- -1.02659 -0.74690 -0.63000 -0.53832 -0.51086 Alpha occ. eigenvalues -- -0.47218 -0.44162 -0.41026 -0.36451 -0.33874 Alpha occ. eigenvalues -- -0.29114 -0.28742 Alpha virt. eigenvalues -- -0.00626 -0.00185 0.03051 0.03857 0.06464 Alpha virt. eigenvalues -- 0.07066 0.07638 0.11989 0.12542 0.14907 Alpha virt. eigenvalues -- 0.15554 0.15841 0.17272 0.19027 0.19685 Alpha virt. eigenvalues -- 0.22194 0.22855 0.23437 0.23887 0.25240 Alpha virt. eigenvalues -- 0.25650 0.28047 0.31257 0.33089 0.34140 Alpha virt. eigenvalues -- 0.39690 0.42262 0.47047 0.49233 0.53043 Alpha virt. eigenvalues -- 0.53824 0.57388 0.60116 0.61790 0.62945 Alpha virt. eigenvalues -- 0.64271 0.65396 0.71252 0.75844 0.80328 Alpha virt. eigenvalues -- 0.87341 0.88950 0.95755 0.98921 0.99795 Alpha virt. eigenvalues -- 1.02436 1.04629 1.08801 1.09247 1.13771 Alpha virt. eigenvalues -- 1.19451 1.19920 1.21266 1.24746 1.30651 Alpha virt. eigenvalues -- 1.37950 1.38716 1.43264 1.49198 1.50394 Alpha virt. eigenvalues -- 1.53129 1.60340 1.67117 1.70904 1.74834 Alpha virt. eigenvalues -- 1.75388 1.77427 1.88939 1.96411 2.00356 Alpha virt. eigenvalues -- 2.06183 2.09170 2.12897 2.16592 2.19515 Alpha virt. eigenvalues -- 2.22236 2.25276 2.29254 2.33327 2.39997 Alpha virt. eigenvalues -- 2.41722 2.46696 2.51974 2.60211 2.62586 Alpha virt. eigenvalues -- 2.71390 2.73010 2.74264 2.82276 2.93838 Alpha virt. eigenvalues -- 2.97963 3.13736 3.25582 3.30877 3.33771 Alpha virt. eigenvalues -- 3.39295 3.45312 3.47028 3.47685 3.52315 Alpha virt. eigenvalues -- 3.56594 3.59022 3.82405 3.94149 4.17952 Alpha virt. eigenvalues -- 4.22340 4.46200 4.99616 5.04786 5.36141 Alpha virt. eigenvalues -- 5.38511 5.75663 5.78729 6.86049 6.88009 Alpha virt. eigenvalues -- 6.97417 6.98865 7.01004 7.02628 7.13860 Alpha virt. eigenvalues -- 7.14700 7.31481 7.32414 23.90526 23.95861 Alpha virt. eigenvalues -- 49.92980 49.94096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.933378 0.130780 -0.021202 -0.002735 -0.051762 -0.011759 2 C 0.130780 5.115014 0.165780 -0.010648 0.433744 0.377296 3 O -0.021202 0.165780 8.116369 0.243340 -0.046079 -0.032845 4 H -0.002735 -0.010648 0.243340 0.511491 0.010387 -0.011419 5 H -0.051762 0.433744 -0.046079 0.010387 0.570433 -0.043641 6 H -0.011759 0.377296 -0.032845 -0.011419 -0.043641 0.611268 7 O 0.255894 -0.137309 0.007377 0.000191 0.007647 0.005884 8 H -0.016940 0.018984 -0.000353 -0.000055 -0.000766 -0.000374 9 H 0.440597 -0.047474 0.004493 -0.003224 -0.009724 0.007666 10 H 0.427145 -0.053583 -0.010521 0.010409 0.008499 -0.011703 7 8 9 10 1 C 0.255894 -0.016940 0.440597 0.427145 2 C -0.137309 0.018984 -0.047474 -0.053583 3 O 0.007377 -0.000353 0.004493 -0.010521 4 H 0.000191 -0.000055 -0.003224 0.010409 5 H 0.007647 -0.000766 -0.009724 0.008499 6 H 0.005884 -0.000374 0.007666 -0.011703 7 O 8.138363 0.250723 -0.043183 -0.038303 8 H 0.250723 0.496907 -0.007512 -0.006791 9 H -0.043183 -0.007512 0.605399 -0.062331 10 H -0.038303 -0.006791 -0.062331 0.652179 Mulliken charges: 1 1 C -0.083396 2 C 0.007417 3 O -0.426359 4 H 0.252263 5 H 0.121262 6 H 0.109629 7 O -0.447285 8 H 0.266177 9 H 0.115292 10 H 0.085000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116897 2 C 0.238307 3 O -0.174097 7 O -0.181108 Electronic spatial extent (au): = 338.8726 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1251 Y= -1.8677 Z= 1.0100 Tot= 2.4030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.2089 YY= -24.0980 ZZ= -24.6657 XY= 2.4226 XZ= 2.9802 YZ= -1.3907 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8847 YY= 1.2262 ZZ= 0.6585 XY= 2.4226 XZ= 2.9802 YZ= -1.3907 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.3754 YYY= -0.9886 ZZZ= 0.6933 XYY= 1.5427 XXY= -11.8726 XXZ= 4.8321 XZZ= 2.0554 YZZ= -0.7134 YYZ= 0.6908 XYZ= -2.4855 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -275.1792 YYYY= -71.8152 ZZZZ= -39.8898 XXXY= 8.1135 XXXZ= 11.6457 YYYX= -1.5856 YYYZ= -2.2757 ZZZX= 2.6376 ZZZY= -1.1637 XXYY= -57.5700 XXZZ= -57.0289 YYZZ= -16.7273 XXYZ= -4.8223 YYXZ= 1.9173 ZZXY= -0.3146 N-N= 1.305997693505D+02 E-N=-8.021385487352D+02 KE= 2.295041501870D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.009777603 0.003996389 -0.000639995 2 6 0.005599625 -0.007598287 -0.010606747 3 8 -0.002420209 0.008523308 0.011366489 4 1 -0.001131190 -0.001498475 0.000203413 5 1 0.008647730 -0.001723415 0.003245620 6 1 -0.000840110 0.001321575 0.001580499 7 8 0.000770540 -0.001223808 -0.003168357 8 1 -0.001034273 0.000287725 -0.000581559 9 1 0.000087077 -0.000218794 0.000081142 10 1 0.000098413 -0.001866218 -0.001480506 ------------------------------------------------------------------- Cartesian Forces: Max 0.011366489 RMS 0.004609583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019805128 RMS 0.004576919 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=-4.64426395D-03 EMin= 5.58127518D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05955521 RMS(Int)= 0.00177969 Iteration 2 RMS(Cart)= 0.00206093 RMS(Int)= 0.00096312 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00096312 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86428 0.00579 0.00000 0.01853 0.01853 2.88280 R2 2.69605 0.00135 0.00000 0.00322 0.00322 2.69927 R3 2.07069 -0.00016 0.00000 -0.00047 -0.00047 2.07022 R4 2.07069 0.00205 0.00000 0.00592 0.00592 2.07662 R5 2.69605 -0.00000 0.00000 -0.00001 -0.00001 2.69604 R6 2.07069 -0.00450 0.00000 -0.01298 -0.01298 2.05771 R7 2.07069 -0.00014 0.00000 -0.00042 -0.00042 2.07028 R8 1.81771 0.00065 0.00000 0.00116 0.00116 1.81887 R9 1.81771 0.00062 0.00000 0.00111 0.00111 1.81882 A1 1.86837 0.00505 0.00000 0.02383 0.02381 1.89218 A2 1.90815 -0.00145 0.00000 -0.00440 -0.00444 1.90372 A3 1.90815 -0.00021 0.00000 0.00173 0.00179 1.90994 A4 1.94356 -0.00116 0.00000 -0.00168 -0.00175 1.94182 A5 1.94356 -0.00261 0.00000 -0.01616 -0.01622 1.92734 A6 1.89165 0.00040 0.00000 -0.00299 -0.00304 1.88862 A7 1.86837 0.01981 0.00000 0.09239 0.09130 1.95967 A8 1.90815 -0.00050 0.00000 0.00311 0.00498 1.91314 A9 1.90815 -0.00274 0.00000 0.01644 0.01463 1.92278 A10 1.94356 -0.01294 0.00000 -0.10209 -0.10207 1.84149 A11 1.94356 -0.00462 0.00000 0.00286 -0.00067 1.94289 A12 1.89165 0.00118 0.00000 -0.01031 -0.01122 1.88043 A13 1.90156 -0.00237 0.00000 -0.01438 -0.01438 1.88718 A14 1.90156 0.00184 0.00000 0.01120 0.01120 1.91276 D1 3.14159 0.00253 0.00000 0.03628 0.03691 -3.10468 D2 -1.03414 -0.00160 0.00000 -0.03004 -0.02984 -1.06398 D3 1.03414 -0.00207 0.00000 -0.03101 -0.03180 1.00235 D4 -1.03414 0.00329 0.00000 0.04585 0.04647 -0.98767 D5 1.07331 -0.00084 0.00000 -0.02047 -0.02028 1.05303 D6 3.14159 -0.00131 0.00000 -0.02144 -0.02223 3.11936 D7 1.03414 0.00280 0.00000 0.04064 0.04124 1.07538 D8 -3.14159 -0.00133 0.00000 -0.02567 -0.02551 3.11608 D9 -1.07331 -0.00180 0.00000 -0.02665 -0.02747 -1.10078 D10 3.14159 -0.00039 0.00000 -0.00885 -0.00876 3.13283 D11 1.05679 -0.00110 0.00000 -0.01735 -0.01733 1.03946 D12 -1.05679 0.00100 0.00000 -0.00117 -0.00128 -1.05807 D13 -1.04720 -0.00137 0.00000 -0.06375 -0.06560 -1.11279 D14 -3.13200 -0.00567 0.00000 -0.06652 -0.06391 3.08728 D15 1.03760 0.00497 0.00000 0.01538 0.01462 1.05222 Item Value Threshold Converged? Maximum Force 0.019805 0.000450 NO RMS Force 0.004577 0.000300 NO Maximum Displacement 0.226620 0.001800 NO RMS Displacement 0.059071 0.001200 NO Predicted change in Energy=-2.431398D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018014 -0.002288 -0.030561 2 6 0 0.027690 -0.022941 1.494129 3 8 0 1.362445 0.022155 1.995949 4 1 0 1.816798 -0.776960 1.710650 5 1 0 -0.461164 0.867393 1.886573 6 1 0 -0.512262 -0.896178 1.876391 7 8 0 -1.386178 0.000010 -0.440967 8 1 0 -1.434830 0.020924 -1.401986 9 1 0 0.506716 0.888699 -0.392434 10 1 0 0.498910 -0.888682 -0.423843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525515 0.000000 3 O 2.452144 1.426684 0.000000 4 H 2.645462 1.953544 0.962506 0.000000 5 H 2.151308 1.088892 2.012943 2.814952 0.000000 6 H 2.163281 1.095543 2.090970 2.337992 1.764340 7 O 1.428394 2.396695 3.673415 3.936012 2.650556 8 H 1.971981 3.244745 4.401217 4.571455 3.532584 9 H 1.095514 2.149343 2.680960 2.985582 2.476110 10 H 1.098898 2.156426 2.725934 2.511050 3.056724 6 7 8 9 10 6 H 0.000000 7 O 2.633824 0.000000 8 H 3.527032 0.962476 0.000000 9 H 3.061318 2.091690 2.354108 0.000000 10 H 2.512688 2.084136 2.350211 1.777676 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570361 -0.487146 -0.040790 2 6 0 0.582775 0.509578 0.022559 3 8 0 1.854702 -0.126944 -0.089110 4 1 0 1.967951 -0.705357 0.671831 5 1 0 0.523224 1.191741 -0.824077 6 1 0 0.515511 1.107282 0.938223 7 8 0 -1.798570 0.238822 0.028369 8 1 0 -2.538984 -0.374347 -0.018224 9 1 0 -0.498747 -1.058732 -0.972622 10 1 0 -0.492501 -1.190207 0.800174 --------------------------------------------------------------------- Rotational constants (GHZ): 30.2243892 3.8880743 3.6308716 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.5488104711 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 1.09D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385328/Gau-519484.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999956 0.008656 0.000284 0.003506 Ang= 1.07 deg. 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 canonical form, NReq=70190392. 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) = -230.335708948 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000718422 -0.000243197 -0.000722005 2 6 -0.001880278 0.001811448 0.000606607 3 8 -0.001775205 -0.000740962 -0.003505026 4 1 0.001733647 -0.000991066 0.000841589 5 1 -0.001303405 0.000620570 -0.000154694 6 1 -0.000044675 -0.000366676 -0.000715898 7 8 0.000797148 -0.000275715 0.003313112 8 1 0.001143099 0.000174611 0.000496584 9 1 0.000134460 0.000077557 -0.000007165 10 1 0.000476787 -0.000066570 -0.000153105 ------------------------------------------------------------------- Cartesian Forces: Max 0.003505026 RMS 0.001228428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004438593 RMS 0.001434357 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.85D-03 DEPred=-2.43D-03 R= 7.61D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 5.0454D-01 5.9466D-01 Trust test= 7.61D-01 RLast= 1.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00558 0.01323 0.01339 0.05253 0.05405 Eigenvalues --- 0.05928 0.06123 0.11074 0.11698 0.13623 Eigenvalues --- 0.13862 0.16000 0.16246 0.21034 0.25551 Eigenvalues --- 0.31870 0.34114 0.34155 0.34155 0.34392 Eigenvalues --- 0.41467 0.42072 0.55057 0.55131 RFO step: Lambda=-1.70669305D-04 EMin= 5.57668077D-03 Quartic linear search produced a step of -0.16139. Iteration 1 RMS(Cart)= 0.01266385 RMS(Int)= 0.00017955 Iteration 2 RMS(Cart)= 0.00009655 RMS(Int)= 0.00014307 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88280 -0.00303 -0.00299 -0.00465 -0.00764 2.87516 R2 2.69927 -0.00295 -0.00052 -0.00534 -0.00586 2.69341 R3 2.07022 0.00013 0.00008 0.00023 0.00030 2.07052 R4 2.07662 0.00033 -0.00096 0.00197 0.00101 2.07763 R5 2.69604 -0.00103 0.00000 -0.00208 -0.00208 2.69396 R6 2.05771 0.00104 0.00210 0.00003 0.00212 2.05983 R7 2.07028 0.00006 0.00007 0.00008 0.00014 2.07042 R8 1.81887 0.00139 -0.00019 0.00234 0.00216 1.82103 R9 1.81882 -0.00055 -0.00018 -0.00062 -0.00080 1.81802 A1 1.89218 -0.00444 -0.00384 -0.01329 -0.01713 1.87505 A2 1.90372 0.00093 0.00072 0.00142 0.00213 1.90585 A3 1.90994 0.00116 -0.00029 0.00481 0.00451 1.91445 A4 1.94182 0.00145 0.00028 0.00396 0.00423 1.94604 A5 1.92734 0.00147 0.00262 0.00238 0.00501 1.93235 A6 1.88862 -0.00053 0.00049 0.00088 0.00135 1.88997 A7 1.95967 -0.00296 -0.01474 0.00580 -0.00878 1.95090 A8 1.91314 0.00002 -0.00080 0.00006 -0.00103 1.91211 A9 1.92278 0.00015 -0.00236 -0.00113 -0.00321 1.91957 A10 1.84149 0.00188 0.01647 -0.00697 0.00949 1.85099 A11 1.94289 0.00110 0.00011 0.00183 0.00246 1.94535 A12 1.88043 -0.00002 0.00181 -0.00005 0.00189 1.88232 A13 1.88718 0.00278 0.00232 0.01178 0.01410 1.90129 A14 1.91276 -0.00203 -0.00181 -0.00848 -0.01029 1.90247 D1 -3.10468 -0.00042 -0.00596 -0.00847 -0.01453 -3.11921 D2 -1.06398 0.00013 0.00482 -0.01354 -0.00876 -1.07274 D3 1.00235 0.00020 0.00513 -0.01424 -0.00900 0.99334 D4 -0.98767 -0.00078 -0.00750 -0.01087 -0.01846 -1.00613 D5 1.05303 -0.00024 0.00327 -0.01594 -0.01269 1.04034 D6 3.11936 -0.00016 0.00359 -0.01664 -0.01293 3.10643 D7 1.07538 -0.00020 -0.00666 -0.00617 -0.01292 1.06246 D8 3.11608 0.00034 0.00412 -0.01124 -0.00714 3.10894 D9 -1.10078 0.00042 0.00443 -0.01195 -0.00739 -1.10817 D10 3.13283 -0.00022 0.00141 -0.00914 -0.00774 3.12509 D11 1.03946 0.00059 0.00280 -0.00479 -0.00198 1.03748 D12 -1.05807 -0.00068 0.00021 -0.01009 -0.00988 -1.06795 D13 -1.11279 -0.00012 0.01059 -0.03191 -0.02105 -1.13384 D14 3.08728 0.00030 0.01031 -0.03081 -0.02088 3.06640 D15 1.05222 -0.00131 -0.00236 -0.02767 -0.02993 1.02230 Item Value Threshold Converged? Maximum Force 0.004439 0.000450 NO RMS Force 0.001434 0.000300 NO Maximum Displacement 0.031448 0.001800 NO RMS Displacement 0.012672 0.001200 NO Predicted change in Energy=-1.564307D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013116 0.000020 -0.032142 2 6 0 0.025087 -0.019169 1.488727 3 8 0 1.361080 0.017783 1.984755 4 1 0 1.815077 -0.790222 1.720881 5 1 0 -0.465515 0.873270 1.877309 6 1 0 -0.518532 -0.892424 1.865933 7 8 0 -1.383165 -0.008982 -0.425003 8 1 0 -1.433869 0.017873 -1.385344 9 1 0 0.502576 0.896387 -0.394206 10 1 0 0.510489 -0.882403 -0.427008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521470 0.000000 3 O 2.440615 1.425582 0.000000 4 H 2.653274 1.962774 0.963647 0.000000 5 H 2.147844 1.090016 2.019864 2.827150 0.000000 6 H 2.157450 1.095619 2.091778 2.340346 1.766527 7 O 1.425291 2.376056 3.652195 3.929874 2.630797 8 H 1.962144 3.223384 4.378276 4.566979 3.509176 9 H 1.095675 2.147481 2.677392 3.006810 2.469314 10 H 1.099432 2.156577 2.711169 2.514732 3.056934 6 7 8 9 10 6 H 0.000000 7 O 2.603161 0.000000 8 H 3.498182 0.962053 0.000000 9 H 3.057897 2.092046 2.346051 0.000000 10 H 2.513277 2.085376 2.347217 1.779109 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566667 -0.493394 -0.045005 2 6 0 0.574400 0.511109 0.016723 3 8 0 1.845746 -0.125675 -0.085592 4 1 0 1.976561 -0.688481 0.685609 5 1 0 0.508480 1.190826 -0.832850 6 1 0 0.497952 1.108836 0.931742 7 8 0 -1.786092 0.240182 0.034508 8 1 0 -2.524967 -0.373736 -0.017582 9 1 0 -0.498555 -1.058943 -0.980963 10 1 0 -0.483102 -1.200856 0.792410 --------------------------------------------------------------------- Rotational constants (GHZ): 30.0024457 3.9325212 3.6674953 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.8712344941 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 1.07D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385328/Gau-519484.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000505 -0.000224 -0.000814 Ang= 0.11 deg. 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 canonical form, NReq=70190392. 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) = -230.335882740 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000044162 -0.000130768 0.000629665 2 6 0.000744040 0.000183722 0.000438900 3 8 -0.000251773 0.000014735 -0.000927597 4 1 -0.000241660 -0.000098041 0.000535427 5 1 -0.000178778 0.000056068 0.000116567 6 1 -0.000075815 -0.000121144 -0.000377388 7 8 0.000095668 -0.000219758 -0.000081623 8 1 -0.000339333 0.000196389 -0.000132210 9 1 0.000040372 -0.000028820 -0.000209493 10 1 0.000163118 0.000147616 0.000007753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927597 RMS 0.000317064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000601109 RMS 0.000206613 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= -1.74D-04 DEPred=-1.56D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 8.4853D-01 1.9466D-01 Trust test= 1.11D+00 RLast= 6.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00536 0.01102 0.01339 0.05296 0.05497 Eigenvalues --- 0.05950 0.06161 0.10998 0.11483 0.13574 Eigenvalues --- 0.13779 0.15824 0.17158 0.20913 0.25985 Eigenvalues --- 0.31753 0.34131 0.34152 0.34155 0.34249 Eigenvalues --- 0.41108 0.43634 0.55056 0.55721 RFO step: Lambda=-4.07219529D-05 EMin= 5.36489490D-03 Quartic linear search produced a step of 0.11873. Iteration 1 RMS(Cart)= 0.01009131 RMS(Int)= 0.00013196 Iteration 2 RMS(Cart)= 0.00011230 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87516 -0.00021 -0.00091 -0.00069 -0.00160 2.87357 R2 2.69341 0.00029 -0.00070 0.00074 0.00004 2.69345 R3 2.07052 0.00006 0.00004 0.00022 0.00025 2.07078 R4 2.07763 -0.00004 0.00012 -0.00004 0.00008 2.07770 R5 2.69396 -0.00060 -0.00025 -0.00170 -0.00194 2.69201 R6 2.05983 0.00017 0.00025 0.00043 0.00068 2.06051 R7 2.07042 0.00000 0.00002 0.00001 0.00003 2.07045 R8 1.82103 -0.00018 0.00026 -0.00031 -0.00006 1.82097 R9 1.81802 0.00016 -0.00010 0.00032 0.00023 1.81824 A1 1.87505 -0.00020 -0.00203 -0.00078 -0.00281 1.87224 A2 1.90585 0.00017 0.00025 0.00112 0.00137 1.90722 A3 1.91445 0.00006 0.00054 0.00059 0.00113 1.91558 A4 1.94604 0.00000 0.00050 -0.00020 0.00030 1.94635 A5 1.93235 0.00012 0.00059 0.00106 0.00165 1.93400 A6 1.88997 -0.00015 0.00016 -0.00173 -0.00158 1.88839 A7 1.95090 0.00002 -0.00104 0.00121 0.00017 1.95107 A8 1.91211 -0.00003 -0.00012 0.00000 -0.00012 1.91199 A9 1.91957 -0.00029 -0.00038 -0.00305 -0.00343 1.91613 A10 1.85099 0.00010 0.00113 0.00090 0.00203 1.85302 A11 1.94535 0.00014 0.00029 0.00083 0.00112 1.94647 A12 1.88232 0.00007 0.00022 0.00022 0.00044 1.88276 A13 1.90129 0.00003 0.00167 0.00028 0.00196 1.90324 A14 1.90247 0.00060 -0.00122 0.00422 0.00300 1.90547 D1 -3.11921 -0.00006 -0.00173 -0.00874 -0.01047 -3.12968 D2 -1.07274 0.00006 -0.00104 -0.00689 -0.00793 -1.08067 D3 0.99334 -0.00004 -0.00107 -0.00845 -0.00952 0.98382 D4 -1.00613 -0.00008 -0.00219 -0.00880 -0.01099 -1.01712 D5 1.04034 0.00004 -0.00151 -0.00695 -0.00845 1.03189 D6 3.10643 -0.00006 -0.00154 -0.00851 -0.01004 3.09638 D7 1.06246 -0.00012 -0.00153 -0.00989 -0.01142 1.05104 D8 3.10894 -0.00000 -0.00085 -0.00804 -0.00889 3.10005 D9 -1.10817 -0.00010 -0.00088 -0.00960 -0.01048 -1.11864 D10 3.12509 -0.00009 -0.00092 -0.00975 -0.01066 3.11443 D11 1.03748 -0.00018 -0.00024 -0.01051 -0.01074 1.02674 D12 -1.06795 -0.00007 -0.00117 -0.00890 -0.01007 -1.07803 D13 -1.13384 -0.00023 -0.00250 -0.02699 -0.02949 -1.16333 D14 3.06640 -0.00027 -0.00248 -0.02823 -0.03070 3.03570 D15 1.02230 -0.00049 -0.00355 -0.02946 -0.03302 0.98928 Item Value Threshold Converged? Maximum Force 0.000601 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.035401 0.001800 NO RMS Displacement 0.010087 0.001200 NO Predicted change in Energy=-2.274125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011813 0.002041 -0.034217 2 6 0 0.028184 -0.016781 1.485765 3 8 0 1.363819 0.017046 1.980018 4 1 0 1.808971 -0.803078 1.739615 5 1 0 -0.462238 0.876027 1.874734 6 1 0 -0.517060 -0.890175 1.860340 7 8 0 -1.383289 -0.018053 -0.421730 8 1 0 -1.441081 0.017926 -1.381492 9 1 0 0.495571 0.902481 -0.398311 10 1 0 0.519048 -0.875303 -0.430820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520625 0.000000 3 O 2.439207 1.424553 0.000000 4 H 2.666449 1.963137 0.963617 0.000000 5 H 2.147284 1.090374 2.020746 2.827727 0.000000 6 H 2.154222 1.095634 2.091668 2.330789 1.767111 7 O 1.425313 2.372930 3.649141 3.934235 2.630867 8 H 1.964232 3.221972 4.378037 4.580196 3.506776 9 H 1.095807 2.147844 2.682219 3.033921 2.466745 10 H 1.099472 2.156689 2.705931 2.525847 3.057067 6 7 8 9 10 6 H 0.000000 7 O 2.592064 0.000000 8 H 3.491123 0.962173 0.000000 9 H 3.056230 2.092378 2.345144 0.000000 10 H 2.514589 2.086588 2.354515 1.778236 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566549 -0.495052 -0.047385 2 6 0 0.573382 0.509620 0.011716 3 8 0 1.844396 -0.126600 -0.083661 4 1 0 1.986519 -0.664751 0.702946 5 1 0 0.507830 1.186367 -0.840712 6 1 0 0.491790 1.109848 0.924669 7 8 0 -1.784115 0.240839 0.039302 8 1 0 -2.526502 -0.368337 -0.020224 9 1 0 -0.503567 -1.058876 -0.984897 10 1 0 -0.479313 -1.205577 0.787111 --------------------------------------------------------------------- Rotational constants (GHZ): 30.0012174 3.9368106 3.6724911 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9132775075 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 1.05D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385328/Gau-519484.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.001400 -0.000154 -0.000146 Ang= 0.16 deg. 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 canonical form, NReq=70190392. 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) = -230.335918018 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000040261 0.000106939 -0.000009712 2 6 0.000390248 -0.000098107 0.000424663 3 8 0.000258361 0.000153311 -0.000406531 4 1 -0.000376216 0.000012796 0.000353439 5 1 0.000011685 -0.000136316 0.000133124 6 1 -0.000082853 -0.000016957 -0.000117728 7 8 -0.000099499 -0.000238876 -0.000318954 8 1 -0.000088083 0.000186870 0.000012643 9 1 -0.000029477 -0.000051231 -0.000150171 10 1 -0.000024427 0.000081572 0.000079227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424663 RMS 0.000198839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000393495 RMS 0.000148068 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= -3.53D-05 DEPred=-2.27D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 6.45D-02 DXNew= 8.4853D-01 1.9355D-01 Trust test= 1.55D+00 RLast= 6.45D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00319 0.00654 0.01348 0.05368 0.05556 Eigenvalues --- 0.05950 0.06150 0.10952 0.11775 0.13559 Eigenvalues --- 0.13770 0.16611 0.17356 0.21684 0.26262 Eigenvalues --- 0.33534 0.34136 0.34153 0.34161 0.36244 Eigenvalues --- 0.41671 0.45005 0.55213 0.56414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-5.53005342D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.93357 -1.93357 Iteration 1 RMS(Cart)= 0.01810334 RMS(Int)= 0.00052068 Iteration 2 RMS(Cart)= 0.00045677 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87357 0.00039 -0.00309 0.00339 0.00030 2.87387 R2 2.69345 0.00026 0.00008 -0.00009 -0.00001 2.69345 R3 2.07078 -0.00001 0.00049 -0.00031 0.00017 2.07095 R4 2.07770 -0.00011 0.00015 -0.00043 -0.00028 2.07742 R5 2.69201 -0.00013 -0.00376 0.00146 -0.00230 2.68972 R6 2.06051 -0.00007 0.00131 -0.00105 0.00026 2.06077 R7 2.07045 0.00001 0.00005 0.00009 0.00014 2.07059 R8 1.82097 -0.00027 -0.00011 -0.00045 -0.00056 1.82041 R9 1.81824 -0.00000 0.00044 -0.00050 -0.00006 1.81818 A1 1.87224 0.00032 -0.00544 0.00346 -0.00198 1.87026 A2 1.90722 0.00004 0.00265 0.00018 0.00283 1.91005 A3 1.91558 -0.00010 0.00218 -0.00153 0.00065 1.91623 A4 1.94635 -0.00016 0.00058 -0.00089 -0.00031 1.94604 A5 1.93400 -0.00009 0.00320 -0.00222 0.00098 1.93498 A6 1.88839 -0.00001 -0.00305 0.00098 -0.00207 1.88632 A7 1.95107 0.00008 0.00033 0.00014 0.00046 1.95153 A8 1.91199 0.00005 -0.00023 0.00076 0.00053 1.91252 A9 1.91613 -0.00007 -0.00664 0.00309 -0.00356 1.91258 A10 1.85302 -0.00007 0.00392 -0.00277 0.00115 1.85417 A11 1.94647 0.00005 0.00216 0.00032 0.00248 1.94896 A12 1.88276 -0.00004 0.00085 -0.00181 -0.00097 1.88179 A13 1.90324 -0.00027 0.00379 -0.00308 0.00071 1.90395 A14 1.90547 0.00015 0.00580 -0.00446 0.00134 1.90681 D1 -3.12968 0.00000 -0.02024 0.00474 -0.01550 3.13800 D2 -1.08067 -0.00000 -0.01533 0.00188 -0.01346 -1.09413 D3 0.98382 -0.00006 -0.01841 0.00197 -0.01644 0.96739 D4 -1.01712 0.00003 -0.02125 0.00582 -0.01543 -1.03255 D5 1.03189 0.00002 -0.01635 0.00296 -0.01339 1.01850 D6 3.09638 -0.00003 -0.01942 0.00306 -0.01637 3.08002 D7 1.05104 -0.00002 -0.02208 0.00621 -0.01587 1.03517 D8 3.10005 -0.00002 -0.01718 0.00336 -0.01382 3.08623 D9 -1.11864 -0.00008 -0.02026 0.00345 -0.01680 -1.13545 D10 3.11443 -0.00006 -0.02062 -0.00419 -0.02481 3.08962 D11 1.02674 -0.00022 -0.02077 -0.00607 -0.02684 0.99990 D12 -1.07803 -0.00004 -0.01948 -0.00520 -0.02467 -1.10270 D13 -1.16333 -0.00022 -0.05702 -0.00435 -0.06138 -1.22471 D14 3.03570 -0.00028 -0.05937 -0.00363 -0.06300 2.97270 D15 0.98928 -0.00022 -0.06384 0.00001 -0.06384 0.92544 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000148 0.000300 YES Maximum Displacement 0.071013 0.001800 NO RMS Displacement 0.018082 0.001200 NO Predicted change in Energy=-2.808241D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011431 0.004809 -0.039040 2 6 0 0.034450 -0.013996 1.480936 3 8 0 1.370665 0.018218 1.970201 4 1 0 1.797206 -0.823680 1.777193 5 1 0 -0.455176 0.878324 1.872398 6 1 0 -0.512043 -0.887320 1.854064 7 8 0 -1.384652 -0.034817 -0.418778 8 1 0 -1.450648 0.023045 -1.376909 9 1 0 0.481190 0.911723 -0.407583 10 1 0 0.530551 -0.864173 -0.438582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520785 0.000000 3 O 2.438733 1.423337 0.000000 4 H 2.693745 1.962311 0.963318 0.000000 5 H 2.147913 1.090510 2.020655 2.824732 0.000000 6 H 2.151825 1.095707 2.092386 2.311405 1.766655 7 O 1.425310 2.371329 3.647164 3.945734 2.635762 8 H 1.965089 3.220895 4.377554 4.605851 3.504348 9 H 1.095898 2.150125 2.691352 3.084926 2.464997 10 H 1.099321 2.157190 2.699378 2.552590 3.057545 6 7 8 9 10 6 H 0.000000 7 O 2.579539 0.000000 8 H 3.485531 0.962142 0.000000 9 H 3.055833 2.092231 2.336951 0.000000 10 H 2.518683 2.087157 2.364902 1.776852 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567815 -0.496834 -0.049316 2 6 0 0.573300 0.507111 0.002994 3 8 0 1.843032 -0.130497 -0.081429 4 1 0 2.006653 -0.615932 0.734391 5 1 0 0.510647 1.176639 -0.855504 6 1 0 0.485722 1.115700 0.909924 7 8 0 -1.782774 0.242175 0.046848 8 1 0 -2.528133 -0.361319 -0.030301 9 1 0 -0.514224 -1.061335 -0.987112 10 1 0 -0.475644 -1.208839 0.783187 --------------------------------------------------------------------- Rotational constants (GHZ): 30.0081787 3.9367030 3.6749371 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9261493541 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 1.03D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385328/Gau-519484.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999992 0.003947 -0.000302 -0.000017 Ang= 0.45 deg. 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 canonical form, NReq=70190392. 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) = -230.335951418 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000179943 0.000160000 -0.000310479 2 6 -0.000293868 -0.000046424 0.000098884 3 8 0.000707872 0.000052014 0.000128750 4 1 -0.000216811 0.000059158 0.000063426 5 1 0.000003621 -0.000145396 0.000045495 6 1 0.000070551 0.000052033 0.000082887 7 8 -0.000299793 -0.000188094 -0.000378194 8 1 0.000015582 0.000150815 0.000009861 9 1 -0.000046940 -0.000042404 0.000097498 10 1 -0.000120156 -0.000051704 0.000161874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707872 RMS 0.000201125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000616135 RMS 0.000189915 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= -3.34D-05 DEPred=-2.81D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 8.4853D-01 3.7836D-01 Trust test= 1.19D+00 RLast= 1.26D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00260 0.00620 0.01370 0.05381 0.05539 Eigenvalues --- 0.05965 0.06139 0.11023 0.11740 0.13579 Eigenvalues --- 0.13904 0.16475 0.17537 0.23733 0.25732 Eigenvalues --- 0.32860 0.34160 0.34169 0.34173 0.34761 Eigenvalues --- 0.42640 0.44714 0.55262 0.55771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-9.63234999D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59193 -1.06880 0.47687 Iteration 1 RMS(Cart)= 0.00596029 RMS(Int)= 0.00007092 Iteration 2 RMS(Cart)= 0.00006604 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87387 0.00043 0.00094 0.00011 0.00105 2.87492 R2 2.69345 0.00037 -0.00002 0.00087 0.00085 2.69429 R3 2.07095 -0.00009 -0.00002 -0.00025 -0.00027 2.07068 R4 2.07742 -0.00008 -0.00020 -0.00002 -0.00022 2.07720 R5 2.68972 0.00053 -0.00043 0.00137 0.00094 2.69066 R6 2.06077 -0.00010 -0.00017 0.00006 -0.00011 2.06065 R7 2.07059 -0.00005 0.00007 -0.00025 -0.00018 2.07041 R8 1.82041 -0.00016 -0.00031 0.00000 -0.00031 1.82010 R9 1.81818 -0.00000 -0.00014 0.00014 -0.00001 1.81818 A1 1.87026 0.00062 0.00017 0.00168 0.00185 1.87211 A2 1.91005 -0.00023 0.00102 -0.00206 -0.00103 1.90902 A3 1.91623 -0.00023 -0.00015 -0.00098 -0.00113 1.91510 A4 1.94604 -0.00016 -0.00033 0.00019 -0.00013 1.94590 A5 1.93498 -0.00018 -0.00021 0.00014 -0.00007 1.93492 A6 1.88632 0.00016 -0.00047 0.00094 0.00046 1.88678 A7 1.95153 -0.00006 0.00019 -0.00076 -0.00056 1.95097 A8 1.91252 0.00005 0.00037 0.00023 0.00060 1.91313 A9 1.91258 0.00014 -0.00047 0.00055 0.00008 1.91266 A10 1.85417 -0.00000 -0.00029 0.00100 0.00071 1.85488 A11 1.94896 -0.00006 0.00094 -0.00102 -0.00008 1.94887 A12 1.88179 -0.00007 -0.00078 0.00005 -0.00073 1.88106 A13 1.90395 -0.00025 -0.00051 -0.00001 -0.00053 1.90343 A14 1.90681 -0.00004 -0.00064 0.00042 -0.00022 1.90660 D1 3.13800 0.00001 -0.00418 0.00264 -0.00154 3.13646 D2 -1.09413 -0.00000 -0.00418 0.00357 -0.00061 -1.09474 D3 0.96739 0.00002 -0.00519 0.00409 -0.00110 0.96629 D4 -1.03255 0.00005 -0.00389 0.00270 -0.00119 -1.03374 D5 1.01850 0.00005 -0.00389 0.00363 -0.00026 1.01824 D6 3.08002 0.00007 -0.00490 0.00415 -0.00075 3.07927 D7 1.03517 -0.00002 -0.00395 0.00203 -0.00192 1.03325 D8 3.08623 -0.00003 -0.00395 0.00295 -0.00099 3.08523 D9 -1.13545 -0.00001 -0.00495 0.00347 -0.00148 -1.13692 D10 3.08962 -0.00008 -0.00960 -0.00538 -0.01498 3.07464 D11 0.99990 -0.00010 -0.01077 -0.00403 -0.01480 0.98510 D12 -1.10270 -0.00008 -0.00980 -0.00545 -0.01525 -1.11795 D13 -1.22471 -0.00008 -0.02227 -0.00010 -0.02237 -1.24708 D14 2.97270 -0.00011 -0.02265 -0.00058 -0.02323 2.94946 D15 0.92544 0.00001 -0.02204 -0.00070 -0.02274 0.90270 Item Value Threshold Converged? Maximum Force 0.000616 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.024400 0.001800 NO RMS Displacement 0.005964 0.001200 NO Predicted change in Energy=-4.652540D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012569 0.003956 -0.040760 2 6 0 0.036298 -0.013720 1.479694 3 8 0 1.374147 0.020883 1.965769 4 1 0 1.794630 -0.827649 1.790106 5 1 0 -0.454592 0.877421 1.872091 6 1 0 -0.507703 -0.887752 1.854528 7 8 0 -1.386124 -0.040061 -0.420495 8 1 0 -1.452851 0.030601 -1.377712 9 1 0 0.477045 0.912149 -0.409734 10 1 0 0.531830 -0.863695 -0.439585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521342 0.000000 3 O 2.439145 1.423835 0.000000 4 H 2.703628 1.962286 0.963156 0.000000 5 H 2.148796 1.090450 2.021564 2.823647 0.000000 6 H 2.152304 1.095613 2.092690 2.304018 1.766059 7 O 1.425759 2.373752 3.649256 3.952751 2.639219 8 H 1.965341 3.222468 4.378457 4.617120 3.503548 9 H 1.095755 2.149751 2.691126 3.098745 2.464929 10 H 1.099205 2.156767 2.697722 2.562710 3.057509 6 7 8 9 10 6 H 0.000000 7 O 2.581847 0.000000 8 H 3.490566 0.962138 0.000000 9 H 3.055527 2.092419 2.332083 0.000000 10 H 2.518762 2.087411 2.370403 1.776939 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568413 -0.496365 -0.048091 2 6 0 0.574035 0.507066 0.001112 3 8 0 1.843248 -0.132833 -0.082164 4 1 0 2.014915 -0.599480 0.742724 5 1 0 0.511643 1.175225 -0.858394 6 1 0 0.487686 1.117850 0.906570 7 8 0 -1.784372 0.241805 0.048534 8 1 0 -2.529064 -0.360899 -0.040304 9 1 0 -0.515485 -1.061922 -0.985119 10 1 0 -0.474437 -1.206759 0.785432 --------------------------------------------------------------------- Rotational constants (GHZ): 30.0242719 3.9312024 3.6711121 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.8807503467 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 1.02D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385328/Gau-519484.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.001429 -0.000121 -0.000010 Ang= 0.16 deg. 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 canonical form, NReq=70190392. 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) = -230.335958970 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000181322 0.000116467 -0.000149738 2 6 -0.000386775 -0.000070806 -0.000024722 3 8 0.000334423 0.000064895 0.000061396 4 1 -0.000102643 0.000021221 -0.000027129 5 1 0.000038026 -0.000052682 0.000011128 6 1 0.000078340 0.000016479 0.000095181 7 8 -0.000058813 -0.000150183 -0.000083999 8 1 0.000049891 0.000115291 0.000020341 9 1 -0.000017705 -0.000026219 0.000032634 10 1 -0.000116065 -0.000034465 0.000064908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386775 RMS 0.000121880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231435 RMS 0.000084653 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= -7.55D-06 DEPred=-4.65D-06 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-02 DXNew= 8.4853D-01 1.4253D-01 Trust test= 1.62D+00 RLast= 4.75D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00222 0.00556 0.01342 0.05387 0.05545 Eigenvalues --- 0.06032 0.06219 0.10925 0.11687 0.13578 Eigenvalues --- 0.13814 0.16318 0.17723 0.21074 0.26130 Eigenvalues --- 0.32327 0.34107 0.34156 0.34164 0.34375 Eigenvalues --- 0.40809 0.44015 0.55171 0.55622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-4.53889236D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.40778 -1.54087 -0.21165 0.34475 Iteration 1 RMS(Cart)= 0.00511148 RMS(Int)= 0.00003664 Iteration 2 RMS(Cart)= 0.00003351 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87492 0.00012 0.00199 -0.00146 0.00053 2.87545 R2 2.69429 0.00003 0.00118 -0.00088 0.00030 2.69459 R3 2.07068 -0.00004 -0.00049 0.00019 -0.00030 2.07038 R4 2.07720 -0.00005 -0.00030 -0.00001 -0.00031 2.07688 R5 2.69066 0.00023 0.00230 -0.00112 0.00118 2.69184 R6 2.06065 -0.00006 -0.00043 0.00024 -0.00019 2.06046 R7 2.07041 -0.00002 -0.00028 0.00008 -0.00019 2.07022 R8 1.82010 -0.00006 -0.00034 0.00011 -0.00023 1.81988 R9 1.81818 -0.00002 -0.00008 0.00006 -0.00002 1.81816 A1 1.87211 0.00019 0.00383 -0.00249 0.00134 1.87345 A2 1.90902 -0.00008 -0.00231 0.00116 -0.00114 1.90788 A3 1.91510 -0.00005 -0.00207 0.00152 -0.00055 1.91455 A4 1.94590 -0.00004 -0.00025 0.00023 -0.00002 1.94588 A5 1.93492 -0.00009 -0.00079 0.00001 -0.00078 1.93413 A6 1.88678 0.00007 0.00147 -0.00036 0.00111 1.88789 A7 1.95097 -0.00019 -0.00091 -0.00134 -0.00225 1.94873 A8 1.91313 0.00005 0.00082 -0.00008 0.00073 1.91386 A9 1.91266 0.00017 0.00177 0.00026 0.00204 1.91469 A10 1.85488 0.00003 0.00015 -0.00012 0.00003 1.85491 A11 1.94887 -0.00001 -0.00083 0.00022 -0.00062 1.94826 A12 1.88106 -0.00004 -0.00105 0.00114 0.00009 1.88115 A13 1.90343 -0.00017 -0.00151 0.00004 -0.00148 1.90195 A14 1.90660 -0.00010 -0.00152 0.00048 -0.00103 1.90556 D1 3.13646 0.00001 0.00350 0.00027 0.00377 3.14024 D2 -1.09474 -0.00004 0.00366 -0.00075 0.00291 -1.09183 D3 0.96629 0.00004 0.00392 0.00074 0.00467 0.97096 D4 -1.03374 0.00003 0.00417 -0.00027 0.00389 -1.02985 D5 1.01824 -0.00002 0.00432 -0.00130 0.00302 1.02126 D6 3.07927 0.00005 0.00459 0.00020 0.00479 3.08405 D7 1.03325 0.00003 0.00335 0.00089 0.00423 1.03748 D8 3.08523 -0.00002 0.00350 -0.00014 0.00336 3.08860 D9 -1.13692 0.00006 0.00377 0.00136 0.00513 -1.13180 D10 3.07464 -0.00007 -0.01411 -0.00224 -0.01635 3.05830 D11 0.98510 -0.00006 -0.01356 -0.00222 -0.01578 0.96931 D12 -1.11795 -0.00006 -0.01471 -0.00193 -0.01664 -1.13459 D13 -1.24708 -0.00003 -0.01316 0.00102 -0.01214 -1.25922 D14 2.94946 -0.00001 -0.01374 0.00195 -0.01179 2.93768 D15 0.90270 0.00004 -0.01213 0.00054 -0.01159 0.89111 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.020841 0.001800 NO RMS Displacement 0.005113 0.001200 NO Predicted change in Energy=-1.830099D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013408 0.001296 -0.041441 2 6 0 0.036165 -0.014596 1.479291 3 8 0 1.375761 0.025331 1.961969 4 1 0 1.794101 -0.825955 1.795405 5 1 0 -0.456723 0.875339 1.871638 6 1 0 -0.503293 -0.889943 1.857307 7 8 0 -1.386789 -0.042799 -0.422380 8 1 0 -1.452482 0.041629 -1.378544 9 1 0 0.476535 0.909092 -0.410489 10 1 0 0.530244 -0.867261 -0.438855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521623 0.000000 3 O 2.438036 1.424461 0.000000 4 H 2.706554 1.961777 0.963037 0.000000 5 H 2.149501 1.090349 2.022047 2.822485 0.000000 6 H 2.153959 1.095511 2.092731 2.299118 1.765955 7 O 1.425915 2.375278 3.649855 3.956003 2.640174 8 H 1.964791 3.222801 4.377013 4.622440 3.500041 9 H 1.095598 2.149045 2.686671 3.100377 2.465809 10 H 1.099039 2.156487 2.697328 2.567286 3.057637 6 7 8 9 10 6 H 0.000000 7 O 2.587506 0.000000 8 H 3.498502 0.962130 0.000000 9 H 3.056058 2.092418 2.326097 0.000000 10 H 2.518149 2.086870 2.374931 1.777392 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568220 -0.495756 -0.045245 2 6 0 0.574349 0.508079 0.001527 3 8 0 1.842620 -0.134729 -0.084352 4 1 0 2.018692 -0.591962 0.744730 5 1 0 0.511309 1.175831 -0.858120 6 1 0 0.492037 1.119468 0.906830 7 8 0 -1.785408 0.241071 0.048429 8 1 0 -2.528405 -0.361575 -0.053876 9 1 0 -0.513690 -1.063492 -0.980678 10 1 0 -0.474405 -1.202945 0.790799 --------------------------------------------------------------------- Rotational constants (GHZ): 30.0182454 3.9298138 3.6701182 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.8634394666 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 1.02D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385328/Gau-519484.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000910 -0.000073 -0.000012 Ang= 0.10 deg. 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 canonical form, NReq=70190392. 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) = -230.335962322 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000065789 0.000025015 0.000126975 2 6 -0.000042963 0.000061032 -0.000094123 3 8 0.000005745 -0.000034767 0.000078086 4 1 0.000069424 -0.000009964 -0.000027484 5 1 -0.000016731 0.000012475 -0.000039052 6 1 0.000016129 0.000000429 0.000002994 7 8 0.000020421 -0.000082023 -0.000033229 8 1 -0.000027612 0.000060858 0.000013585 9 1 0.000035882 -0.000019984 -0.000008509 10 1 0.000005494 -0.000013071 -0.000019242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126975 RMS 0.000046897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086435 RMS 0.000032592 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= -3.35D-06 DEPred=-1.83D-06 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-02 DXNew= 8.4853D-01 1.1151D-01 Trust test= 1.83D+00 RLast= 3.72D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00212 0.00448 0.01110 0.05402 0.05550 Eigenvalues --- 0.05954 0.06213 0.10897 0.11678 0.13250 Eigenvalues --- 0.13713 0.16803 0.17858 0.21007 0.26056 Eigenvalues --- 0.33172 0.34091 0.34161 0.34175 0.34684 Eigenvalues --- 0.40047 0.44704 0.55234 0.56075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-7.54733340D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99980 0.44348 -0.56872 0.09268 0.03277 Iteration 1 RMS(Cart)= 0.00137888 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87545 -0.00008 0.00048 -0.00057 -0.00009 2.87536 R2 2.69459 0.00001 0.00038 -0.00028 0.00009 2.69468 R3 2.07038 0.00000 -0.00015 0.00010 -0.00005 2.07033 R4 2.07688 0.00002 -0.00006 0.00006 -0.00000 2.07688 R5 2.69184 0.00009 0.00077 -0.00038 0.00038 2.69223 R6 2.06046 0.00000 -0.00010 0.00008 -0.00003 2.06043 R7 2.07022 -0.00001 -0.00010 0.00005 -0.00005 2.07017 R8 1.81988 0.00004 -0.00006 0.00009 0.00002 1.81990 R9 1.81816 -0.00001 -0.00000 -0.00001 -0.00001 1.81815 A1 1.87345 -0.00000 0.00116 -0.00085 0.00031 1.87375 A2 1.90788 -0.00002 -0.00086 0.00053 -0.00033 1.90755 A3 1.91455 0.00003 -0.00062 0.00068 0.00006 1.91461 A4 1.94588 0.00002 -0.00003 0.00016 0.00013 1.94601 A5 1.93413 -0.00001 -0.00021 0.00002 -0.00019 1.93394 A6 1.88789 -0.00002 0.00052 -0.00050 0.00001 1.88791 A7 1.94873 0.00006 -0.00031 0.00018 -0.00013 1.94859 A8 1.91386 -0.00005 0.00020 -0.00032 -0.00012 1.91374 A9 1.91469 -0.00001 0.00060 -0.00033 0.00027 1.91496 A10 1.85491 0.00001 0.00011 0.00005 0.00016 1.85507 A11 1.94826 -0.00003 -0.00039 0.00015 -0.00024 1.94802 A12 1.88115 0.00002 -0.00022 0.00028 0.00006 1.88122 A13 1.90195 0.00008 -0.00039 0.00053 0.00014 1.90209 A14 1.90556 0.00004 -0.00036 0.00042 0.00006 1.90562 D1 3.14024 -0.00001 0.00160 -0.00055 0.00106 3.14129 D2 -1.09183 0.00001 0.00168 -0.00058 0.00110 -1.09074 D3 0.97096 -0.00000 0.00189 -0.00062 0.00126 0.97222 D4 -1.02985 0.00000 0.00177 -0.00056 0.00121 -1.02864 D5 1.02126 0.00002 0.00184 -0.00059 0.00125 1.02251 D6 3.08405 0.00001 0.00205 -0.00063 0.00142 3.08547 D7 1.03748 -0.00001 0.00151 -0.00045 0.00107 1.03855 D8 3.08860 0.00001 0.00158 -0.00048 0.00111 3.08970 D9 -1.13180 -0.00000 0.00179 -0.00052 0.00127 -1.13053 D10 3.05830 -0.00005 -0.00317 -0.00144 -0.00462 3.05368 D11 0.96931 -0.00004 -0.00284 -0.00165 -0.00449 0.96483 D12 -1.13459 -0.00002 -0.00333 -0.00113 -0.00446 -1.13905 D13 -1.25922 0.00002 -0.00125 0.00117 -0.00008 -1.25930 D14 2.93768 0.00003 -0.00139 0.00143 0.00004 2.93772 D15 0.89111 0.00002 -0.00099 0.00098 -0.00000 0.89111 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.006023 0.001800 NO RMS Displacement 0.001379 0.001200 NO Predicted change in Energy=-3.581010D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013564 0.000391 -0.041428 2 6 0 0.035994 -0.014865 1.479262 3 8 0 1.375809 0.026226 1.961834 4 1 0 1.794841 -0.824814 1.795678 5 1 0 -0.457598 0.874877 1.871124 6 1 0 -0.502584 -0.890464 1.857873 7 8 0 -1.386889 -0.043400 -0.422787 8 1 0 -1.452555 0.044817 -1.378605 9 1 0 0.476881 0.907868 -0.410522 10 1 0 0.529776 -0.868503 -0.438527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521574 0.000000 3 O 2.438049 1.424664 0.000000 4 H 2.706704 1.962059 0.963050 0.000000 5 H 2.149359 1.090335 2.022330 2.822786 0.000000 6 H 2.154091 1.095484 2.092723 2.299204 1.765964 7 O 1.425964 2.375542 3.650174 3.956715 2.639856 8 H 1.964870 3.222848 4.377046 4.623625 3.498525 9 H 1.095574 2.148744 2.685785 3.099439 2.465816 10 H 1.099037 2.156486 2.697786 2.567872 3.057575 6 7 8 9 10 6 H 0.000000 7 O 2.588614 0.000000 8 H 3.500284 0.962124 0.000000 9 H 3.055972 2.092534 2.324816 0.000000 10 H 2.517876 2.086779 2.376455 1.777379 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568170 -0.495641 -0.044553 2 6 0 0.574333 0.508215 0.001799 3 8 0 1.842688 -0.134773 -0.084860 4 1 0 2.019310 -0.592143 0.744044 5 1 0 0.510685 1.176061 -0.857713 6 1 0 0.492816 1.119440 0.907252 7 8 0 -1.785658 0.240872 0.048415 8 1 0 -2.528403 -0.361397 -0.057811 9 1 0 -0.513073 -1.063873 -0.979624 10 1 0 -0.474552 -1.202327 0.791936 --------------------------------------------------------------------- Rotational constants (GHZ): 30.0208912 3.9292203 3.6696224 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.8577927625 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 1.02D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385328/Gau-519484.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000032 -0.000011 -0.000019 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=70190392. 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) = -230.335962793 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000061604 0.000008919 0.000088265 2 6 0.000042286 0.000026390 -0.000059032 3 8 -0.000087386 -0.000013728 0.000046735 4 1 0.000041267 -0.000005054 -0.000032997 5 1 0.000003369 0.000018869 -0.000019588 6 1 -0.000002909 -0.000003147 0.000000019 7 8 0.000038869 -0.000062347 0.000013480 8 1 -0.000015297 0.000048013 0.000011392 9 1 0.000024985 -0.000009965 -0.000025809 10 1 0.000016419 -0.000007950 -0.000022465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088265 RMS 0.000037285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064702 RMS 0.000025894 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= -4.71D-07 DEPred=-3.58D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 8.66D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00182 0.00328 0.00734 0.05433 0.05558 Eigenvalues --- 0.05965 0.06200 0.10959 0.11734 0.13502 Eigenvalues --- 0.13849 0.17233 0.18061 0.22414 0.26396 Eigenvalues --- 0.33020 0.34155 0.34168 0.34191 0.34762 Eigenvalues --- 0.43466 0.48372 0.55252 0.56029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-9.38527705D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 2.74573 -2.00000 0.30918 -0.05491 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00262837 RMS(Int)= 0.00001042 Iteration 2 RMS(Cart)= 0.00000939 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87536 -0.00006 -0.00024 -0.00004 -0.00028 2.87508 R2 2.69468 -0.00003 0.00013 -0.00015 -0.00002 2.69467 R3 2.07033 0.00001 -0.00002 0.00001 -0.00001 2.07033 R4 2.07688 0.00002 0.00006 0.00002 0.00008 2.07696 R5 2.69223 -0.00004 0.00042 -0.00023 0.00019 2.69242 R6 2.06043 0.00001 -0.00000 -0.00003 -0.00003 2.06040 R7 2.07017 0.00000 -0.00005 0.00002 -0.00003 2.07014 R8 1.81990 0.00003 0.00008 -0.00003 0.00005 1.81995 R9 1.81815 -0.00001 -0.00002 -0.00002 -0.00003 1.81812 A1 1.87375 -0.00006 0.00029 -0.00026 0.00003 1.87379 A2 1.90755 0.00002 -0.00034 0.00012 -0.00021 1.90734 A3 1.91461 0.00004 0.00018 0.00023 0.00041 1.91501 A4 1.94601 0.00002 0.00023 0.00001 0.00024 1.94625 A5 1.93394 0.00001 -0.00013 -0.00011 -0.00025 1.93370 A6 1.88791 -0.00003 -0.00023 0.00002 -0.00021 1.88770 A7 1.94859 0.00005 0.00031 -0.00021 0.00010 1.94869 A8 1.91374 -0.00002 -0.00036 0.00014 -0.00022 1.91352 A9 1.91496 -0.00002 -0.00005 0.00039 0.00035 1.91531 A10 1.85507 -0.00001 0.00031 -0.00039 -0.00008 1.85499 A11 1.94802 -0.00001 -0.00026 -0.00007 -0.00034 1.94768 A12 1.88122 0.00002 0.00005 0.00013 0.00018 1.88140 A13 1.90209 0.00004 0.00059 -0.00061 -0.00002 1.90207 A14 1.90562 0.00002 0.00036 -0.00023 0.00013 1.90575 D1 3.14129 -0.00000 0.00080 0.00053 0.00133 -3.14056 D2 -1.09074 0.00000 0.00114 0.00001 0.00115 -1.08958 D3 0.97222 -0.00001 0.00096 0.00049 0.00144 0.97367 D4 -1.02864 -0.00000 0.00106 0.00046 0.00152 -1.02712 D5 1.02251 0.00000 0.00140 -0.00006 0.00134 1.02385 D6 3.08547 -0.00000 0.00121 0.00042 0.00163 3.08710 D7 1.03855 0.00000 0.00068 0.00070 0.00138 1.03992 D8 3.08970 0.00000 0.00102 0.00017 0.00120 3.09090 D9 -1.13053 -0.00000 0.00084 0.00065 0.00149 -1.12904 D10 3.05368 -0.00003 -0.00472 -0.00499 -0.00972 3.04397 D11 0.96483 -0.00003 -0.00463 -0.00498 -0.00962 0.95521 D12 -1.13905 -0.00002 -0.00440 -0.00494 -0.00934 -1.14840 D13 -1.25930 0.00002 0.00172 0.00146 0.00318 -1.25612 D14 2.93772 0.00003 0.00180 0.00165 0.00345 2.94117 D15 0.89111 0.00002 0.00169 0.00177 0.00346 0.89457 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.011645 0.001800 NO RMS Displacement 0.002628 0.001200 NO Predicted change in Energy=-4.489051D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013509 -0.001450 -0.041288 2 6 0 0.035559 -0.015369 1.479284 3 8 0 1.375219 0.027515 1.962426 4 1 0 1.796098 -0.822309 1.794567 5 1 0 -0.458961 0.874345 1.869994 6 1 0 -0.502054 -0.891147 1.858807 7 8 0 -1.386706 -0.045169 -0.423088 8 1 0 -1.452653 0.050979 -1.378105 9 1 0 0.477535 0.905522 -0.410819 10 1 0 0.529584 -0.870785 -0.437876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521427 0.000000 3 O 2.438089 1.424765 0.000000 4 H 2.705338 1.962156 0.963076 0.000000 5 H 2.149057 1.090319 2.022346 2.823051 0.000000 6 H 2.154205 1.095470 2.092566 2.300081 1.766053 7 O 1.425956 2.375446 3.650231 3.956284 2.639023 8 H 1.964933 3.222397 4.376820 4.624161 3.495068 9 H 1.095571 2.148457 2.684962 3.096407 2.465786 10 H 1.099079 2.156687 2.698794 2.567140 3.057607 6 7 8 9 10 6 H 0.000000 7 O 2.589465 0.000000 8 H 3.502690 0.962107 0.000000 9 H 3.055947 2.092691 2.321963 0.000000 10 H 2.517825 2.086630 2.379694 1.777276 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568060 -0.495686 -0.043489 2 6 0 0.574194 0.508262 0.002198 3 8 0 1.842748 -0.134415 -0.085503 4 1 0 2.018805 -0.594276 0.742172 5 1 0 0.509709 1.176006 -0.857310 6 1 0 0.493617 1.119418 0.907763 7 8 0 -1.785677 0.240698 0.048693 8 1 0 -2.528195 -0.360298 -0.065852 9 1 0 -0.512450 -1.064688 -0.978058 10 1 0 -0.474864 -1.201881 0.793516 --------------------------------------------------------------------- Rotational constants (GHZ): 30.0222191 3.9293294 3.6696667 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.8589896125 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 1.03D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385328/Gau-519484.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000059 -0.000003 -0.000015 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=70190392. 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) = -230.335963514 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000040751 0.000004048 0.000004931 2 6 0.000123151 0.000018366 0.000024118 3 8 -0.000110778 -0.000020688 0.000004550 4 1 0.000026968 0.000000894 -0.000018160 5 1 0.000000229 0.000013411 -0.000003756 6 1 -0.000034782 -0.000003299 -0.000011760 7 8 0.000024350 -0.000031721 0.000026163 8 1 -0.000004633 0.000021337 -0.000000821 9 1 -0.000003741 0.000000625 -0.000023799 10 1 0.000019987 -0.000002972 -0.000001465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123151 RMS 0.000035057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084165 RMS 0.000022028 Search for a local minimum. Step number 9 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -7.22D-07 DEPred=-4.49D-07 R= 1.61D+00 Trust test= 1.61D+00 RLast= 1.81D-02 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00164 0.00276 0.00661 0.05424 0.05563 Eigenvalues --- 0.06040 0.06186 0.10808 0.11761 0.13682 Eigenvalues --- 0.14075 0.17154 0.18127 0.21129 0.25919 Eigenvalues --- 0.32309 0.34116 0.34170 0.34209 0.34384 Eigenvalues --- 0.43661 0.47072 0.55267 0.55849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-4.41576396D-07. DIIS inversion failure, remove point 7. 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 7 DidBck=F Rises=F RFO-DIIS coefs: 1.87868 -1.49102 0.61234 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00138708 RMS(Int)= 0.00000442 Iteration 2 RMS(Cart)= 0.00000438 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87508 -0.00000 -0.00019 0.00008 -0.00011 2.87497 R2 2.69467 -0.00003 -0.00007 -0.00000 -0.00007 2.69460 R3 2.07033 0.00001 0.00002 -0.00000 0.00002 2.07035 R4 2.07696 0.00001 0.00007 0.00002 0.00009 2.07705 R5 2.69242 -0.00008 -0.00007 -0.00007 -0.00014 2.69228 R6 2.06040 0.00001 -0.00001 0.00002 0.00001 2.06042 R7 2.07014 0.00002 0.00001 0.00005 0.00005 2.07019 R8 1.81995 0.00001 0.00003 0.00003 0.00006 1.82001 R9 1.81812 0.00000 -0.00002 0.00001 -0.00001 1.81811 A1 1.87379 -0.00005 -0.00016 0.00000 -0.00016 1.87363 A2 1.90734 0.00003 0.00001 0.00016 0.00018 1.90751 A3 1.91501 0.00001 0.00032 -0.00016 0.00016 1.91518 A4 1.94625 0.00001 0.00013 0.00001 0.00014 1.94639 A5 1.93370 0.00002 -0.00010 -0.00001 -0.00011 1.93358 A6 1.88770 -0.00001 -0.00019 -0.00000 -0.00019 1.88750 A7 1.94869 0.00004 0.00017 0.00023 0.00039 1.94908 A8 1.91352 -0.00001 -0.00012 -0.00008 -0.00020 1.91332 A9 1.91531 -0.00004 0.00014 -0.00036 -0.00022 1.91509 A10 1.85499 -0.00001 -0.00017 0.00020 0.00003 1.85503 A11 1.94768 0.00001 -0.00015 0.00015 0.00000 1.94768 A12 1.88140 0.00001 0.00012 -0.00014 -0.00002 1.88137 A13 1.90207 0.00003 -0.00010 0.00036 0.00026 1.90233 A14 1.90575 0.00001 0.00007 0.00005 0.00012 1.90587 D1 -3.14056 -0.00001 0.00052 -0.00171 -0.00119 3.14144 D2 -1.08958 0.00000 0.00034 -0.00137 -0.00103 -1.09062 D3 0.97367 -0.00002 0.00050 -0.00181 -0.00131 0.97235 D4 -1.02712 -0.00001 0.00059 -0.00161 -0.00102 -1.02814 D5 1.02385 -0.00000 0.00041 -0.00127 -0.00086 1.02299 D6 3.08710 -0.00002 0.00056 -0.00170 -0.00114 3.08596 D7 1.03992 -0.00000 0.00056 -0.00161 -0.00105 1.03887 D8 3.09090 0.00001 0.00037 -0.00127 -0.00090 3.09000 D9 -1.12904 -0.00001 0.00053 -0.00170 -0.00117 -1.13021 D10 3.04397 -0.00000 -0.00571 -0.00028 -0.00599 3.03797 D11 0.95521 -0.00002 -0.00570 -0.00049 -0.00619 0.94902 D12 -1.14840 -0.00002 -0.00547 -0.00048 -0.00596 -1.15435 D13 -1.25612 0.00002 0.00285 0.00091 0.00376 -1.25236 D14 2.94117 0.00001 0.00300 0.00076 0.00376 2.94493 D15 0.89457 0.00001 0.00304 0.00072 0.00377 0.89834 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.005302 0.001800 NO RMS Displacement 0.001387 0.001200 NO Predicted change in Energy=-2.107999D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013308 -0.002197 -0.041157 2 6 0 0.035404 -0.015373 1.479375 3 8 0 1.374710 0.027281 1.963308 4 1 0 1.796691 -0.821578 1.793175 5 1 0 -0.459086 0.874698 1.869328 6 1 0 -0.502765 -0.890799 1.859004 7 8 0 -1.386398 -0.047257 -0.423043 8 1 0 -1.452799 0.053785 -1.377519 9 1 0 0.477181 0.904888 -0.411177 10 1 0 0.530482 -0.871315 -0.437394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521370 0.000000 3 O 2.438307 1.424693 0.000000 4 H 2.704118 1.962287 0.963108 0.000000 5 H 2.148864 1.090325 2.022314 2.823417 0.000000 6 H 2.154019 1.095498 2.092526 2.301440 1.766067 7 O 1.425919 2.375233 3.650198 3.955155 2.639105 8 H 1.964976 3.222014 4.376829 4.623716 3.493333 9 H 1.095581 2.148543 2.685877 3.095313 2.465403 10 H 1.099125 2.156790 2.698809 2.565385 3.057576 6 7 8 9 10 6 H 0.000000 7 O 2.588457 0.000000 8 H 3.502839 0.962103 0.000000 9 H 3.055898 2.092760 2.320132 0.000000 10 H 2.518218 2.086553 2.381816 1.777196 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568059 -0.495799 -0.043562 2 6 0 0.574122 0.508157 0.001838 3 8 0 1.842900 -0.134012 -0.085177 4 1 0 2.017645 -0.596259 0.741484 5 1 0 0.509554 1.175425 -0.858042 6 1 0 0.493053 1.119791 0.907071 7 8 0 -1.785518 0.240656 0.049550 8 1 0 -2.528104 -0.359246 -0.070138 9 1 0 -0.512986 -1.064705 -0.978233 10 1 0 -0.474589 -1.202304 0.793212 --------------------------------------------------------------------- Rotational constants (GHZ): 30.0219692 3.9295418 3.6698375 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.8617387984 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 1.03D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385328/Gau-519484.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000098 0.000008 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=70190392. 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) = -230.335963875 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000005148 -0.000008124 -0.000041435 2 6 0.000089319 -0.000009400 0.000046103 3 8 -0.000068950 0.000001063 -0.000010781 4 1 -0.000011153 0.000006614 -0.000012435 5 1 0.000016526 0.000004561 0.000015768 6 1 -0.000027959 0.000000011 -0.000009557 7 8 0.000000635 -0.000008153 0.000013563 8 1 0.000003378 0.000007433 -0.000002293 9 1 -0.000020203 0.000003600 -0.000012336 10 1 0.000013260 0.000002395 0.000013405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089319 RMS 0.000025735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083108 RMS 0.000017982 Search for a local minimum. Step number 10 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 9 10 DE= -3.61D-07 DEPred=-2.11D-07 R= 1.71D+00 Trust test= 1.71D+00 RLast= 1.28D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00137 0.00257 0.00542 0.05410 0.05559 Eigenvalues --- 0.05926 0.06194 0.10672 0.11655 0.13600 Eigenvalues --- 0.13688 0.17890 0.18848 0.20023 0.25688 Eigenvalues --- 0.32988 0.34050 0.34167 0.34192 0.34474 Eigenvalues --- 0.43564 0.45366 0.55311 0.56705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.39592213D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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 8 DidBck=F Rises=F RFO-DIIS coefs: 2.26656 -1.65744 0.39088 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00125112 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87497 0.00003 -0.00003 0.00008 0.00005 2.87502 R2 2.69460 -0.00001 -0.00008 0.00004 -0.00004 2.69455 R3 2.07035 -0.00000 0.00003 -0.00004 -0.00001 2.07034 R4 2.07705 0.00000 0.00008 -0.00003 0.00005 2.07710 R5 2.69228 -0.00008 -0.00025 -0.00005 -0.00030 2.69198 R6 2.06042 0.00000 0.00003 -0.00002 0.00001 2.06043 R7 2.07019 0.00001 0.00008 -0.00002 0.00006 2.07025 R8 1.82001 -0.00001 0.00006 -0.00004 0.00002 1.82003 R9 1.81811 0.00000 0.00000 -0.00000 -0.00000 1.81811 A1 1.87363 -0.00001 -0.00021 0.00007 -0.00014 1.87349 A2 1.90751 0.00002 0.00031 -0.00005 0.00026 1.90777 A3 1.91518 -0.00001 0.00005 -0.00012 -0.00007 1.91511 A4 1.94639 -0.00001 0.00008 -0.00011 -0.00003 1.94636 A5 1.93358 0.00001 -0.00005 0.00010 0.00005 1.93363 A6 1.88750 0.00000 -0.00016 0.00010 -0.00007 1.88743 A7 1.94908 0.00000 0.00046 -0.00020 0.00026 1.94934 A8 1.91332 0.00002 -0.00017 0.00029 0.00012 1.91343 A9 1.91509 -0.00002 -0.00041 0.00005 -0.00036 1.91474 A10 1.85503 -0.00002 0.00007 -0.00021 -0.00013 1.85489 A11 1.94768 0.00002 0.00013 0.00003 0.00017 1.94785 A12 1.88137 -0.00000 -0.00010 0.00005 -0.00005 1.88132 A13 1.90233 -0.00002 0.00034 -0.00033 0.00000 1.90234 A14 1.90587 -0.00001 0.00010 -0.00009 0.00002 1.90589 D1 3.14144 -0.00000 -0.00203 -0.00034 -0.00237 3.13907 D2 -1.09062 -0.00000 -0.00176 -0.00054 -0.00230 -1.09292 D3 0.97235 -0.00001 -0.00222 -0.00028 -0.00251 0.96985 D4 -1.02814 -0.00001 -0.00188 -0.00046 -0.00234 -1.03048 D5 1.02299 -0.00001 -0.00161 -0.00066 -0.00227 1.02072 D6 3.08596 -0.00001 -0.00208 -0.00040 -0.00247 3.08349 D7 1.03887 -0.00000 -0.00187 -0.00044 -0.00230 1.03657 D8 3.09000 -0.00001 -0.00160 -0.00064 -0.00224 3.08776 D9 -1.13021 -0.00001 -0.00207 -0.00038 -0.00244 -1.13265 D10 3.03797 0.00001 -0.00379 -0.00029 -0.00408 3.03389 D11 0.94902 -0.00001 -0.00408 -0.00021 -0.00429 0.94473 D12 -1.15435 -0.00001 -0.00389 -0.00033 -0.00422 -1.15857 D13 -1.25236 0.00002 0.00352 -0.00074 0.00278 -1.24958 D14 2.94493 -0.00000 0.00342 -0.00084 0.00258 2.94751 D15 0.89834 0.00000 0.00342 -0.00079 0.00263 0.90096 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004316 0.001800 NO RMS Displacement 0.001251 0.001200 NO Predicted change in Energy=-1.070038D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013090 -0.002382 -0.041081 2 6 0 0.035394 -0.015106 1.479489 3 8 0 1.374395 0.026476 1.963891 4 1 0 1.796467 -0.821984 1.791944 5 1 0 -0.458379 0.875474 1.869203 6 1 0 -0.503843 -0.889977 1.858974 7 8 0 -1.386081 -0.049541 -0.422984 8 1 0 -1.452865 0.054834 -1.377072 9 1 0 0.476108 0.905224 -0.411517 10 1 0 0.532005 -0.870885 -0.436947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521396 0.000000 3 O 2.438413 1.424534 0.000000 4 H 2.703003 1.962157 0.963118 0.000000 5 H 2.148977 1.090331 2.022083 2.823413 0.000000 6 H 2.153805 1.095529 2.092527 2.302290 1.766065 7 O 1.425896 2.375117 3.650093 3.953630 2.640153 8 H 1.964967 3.221761 4.376783 4.622729 3.492958 9 H 1.095575 2.148752 2.687318 3.095454 2.464921 10 H 1.099152 2.156781 2.697944 2.563047 3.057607 6 7 8 9 10 6 H 0.000000 7 O 2.586892 0.000000 8 H 3.502186 0.962101 0.000000 9 H 3.055843 2.092715 2.318705 0.000000 10 H 2.518849 2.086590 2.383380 1.777170 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568076 -0.495871 -0.044141 2 6 0 0.574143 0.508089 0.001081 3 8 0 1.842973 -0.133826 -0.084430 4 1 0 2.016129 -0.597337 0.741869 5 1 0 0.510259 1.174648 -0.859407 6 1 0 0.492085 1.120504 0.905735 7 8 0 -1.785347 0.240638 0.050662 8 1 0 -2.528027 -0.358441 -0.072505 9 1 0 -0.514030 -1.064170 -0.979234 10 1 0 -0.473822 -1.203006 0.792048 --------------------------------------------------------------------- Rotational constants (GHZ): 30.0193593 3.9298522 3.6701337 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.8653827989 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 1.04D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385328/Gau-519484.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000056 0.000013 0.000015 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=70190392. 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) = -230.335964065 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000015040 0.000001644 -0.000026006 2 6 0.000012672 -0.000006570 0.000027905 3 8 0.000005214 -0.000002251 -0.000004791 4 1 -0.000010473 0.000005114 -0.000002791 5 1 0.000007743 -0.000003051 0.000008398 6 1 -0.000011163 0.000000530 -0.000002445 7 8 -0.000007322 -0.000000987 -0.000005862 8 1 0.000002076 -0.000000320 -0.000003062 9 1 -0.000014001 0.000002664 -0.000003889 10 1 0.000000214 0.000003227 0.000012543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027905 RMS 0.000009740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026920 RMS 0.000008784 Search for a local minimum. Step number 11 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 9 10 11 DE= -1.90D-07 DEPred=-1.07D-07 R= 1.77D+00 Trust test= 1.77D+00 RLast= 1.12D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00125 0.00243 0.00380 0.05413 0.05566 Eigenvalues --- 0.05926 0.06193 0.10825 0.11573 0.12939 Eigenvalues --- 0.13733 0.17972 0.18672 0.22557 0.25880 Eigenvalues --- 0.33555 0.34108 0.34155 0.34186 0.35457 Eigenvalues --- 0.42590 0.44375 0.55333 0.56665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.50905353D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 1.93475 -1.46303 0.52827 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00083699 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87502 0.00003 0.00010 0.00002 0.00012 2.87514 R2 2.69455 0.00001 -0.00000 0.00002 0.00002 2.69457 R3 2.07034 -0.00000 -0.00002 0.00000 -0.00002 2.07032 R4 2.07710 -0.00001 0.00000 -0.00002 -0.00002 2.07708 R5 2.69198 -0.00001 -0.00021 0.00015 -0.00006 2.69192 R6 2.06043 -0.00000 0.00000 -0.00001 -0.00001 2.06042 R7 2.07025 0.00000 0.00003 0.00000 0.00003 2.07028 R8 1.82003 -0.00001 -0.00001 0.00000 -0.00001 1.82002 R9 1.81811 0.00000 0.00000 0.00001 0.00001 1.81811 A1 1.87349 0.00002 -0.00005 0.00014 0.00009 1.87359 A2 1.90777 0.00001 0.00015 0.00003 0.00018 1.90795 A3 1.91511 -0.00002 -0.00015 -0.00008 -0.00023 1.91488 A4 1.94636 -0.00001 -0.00010 0.00002 -0.00008 1.94628 A5 1.93363 -0.00000 0.00011 -0.00012 -0.00001 1.93362 A6 1.88743 0.00001 0.00004 0.00001 0.00005 1.88748 A7 1.94934 -0.00001 0.00003 -0.00006 -0.00003 1.94931 A8 1.91343 0.00001 0.00022 -0.00005 0.00017 1.91360 A9 1.91474 -0.00000 -0.00022 0.00005 -0.00017 1.91456 A10 1.85489 -0.00000 -0.00014 0.00013 -0.00002 1.85487 A11 1.94785 0.00001 0.00016 -0.00005 0.00011 1.94796 A12 1.88132 -0.00000 -0.00003 -0.00001 -0.00005 1.88128 A13 1.90234 -0.00001 -0.00013 0.00009 -0.00005 1.90229 A14 1.90589 -0.00000 -0.00005 0.00002 -0.00003 1.90586 D1 3.13907 -0.00000 -0.00158 -0.00014 -0.00173 3.13734 D2 -1.09292 -0.00000 -0.00161 -0.00006 -0.00166 -1.09458 D3 0.96985 -0.00000 -0.00165 -0.00007 -0.00172 0.96813 D4 -1.03048 -0.00000 -0.00165 -0.00002 -0.00167 -1.03214 D5 1.02072 -0.00000 -0.00167 0.00007 -0.00160 1.01912 D6 3.08349 -0.00000 -0.00171 0.00005 -0.00166 3.08183 D7 1.03657 -0.00000 -0.00160 -0.00004 -0.00164 1.03493 D8 3.08776 -0.00000 -0.00162 0.00005 -0.00157 3.08619 D9 -1.13265 -0.00000 -0.00166 0.00003 -0.00163 -1.13429 D10 3.03389 0.00001 -0.00065 0.00009 -0.00056 3.03334 D11 0.94473 -0.00000 -0.00074 -0.00004 -0.00079 0.94394 D12 -1.15857 -0.00000 -0.00080 0.00002 -0.00078 -1.15936 D13 -1.24958 0.00001 0.00061 0.00001 0.00062 -1.24896 D14 2.94751 -0.00000 0.00042 0.00002 0.00044 2.94795 D15 0.90096 -0.00000 0.00046 -0.00001 0.00045 0.90141 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001991 0.001800 NO RMS Displacement 0.000837 0.001200 YES Predicted change in Energy=-1.993590D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013053 -0.002092 -0.041033 2 6 0 0.035443 -0.014828 1.479601 3 8 0 1.374464 0.025777 1.963934 4 1 0 1.796040 -0.822819 1.791467 5 1 0 -0.457690 0.876032 1.869477 6 1 0 -0.504477 -0.889362 1.858936 7 8 0 -1.385971 -0.050595 -0.423068 8 1 0 -1.452776 0.054257 -1.377106 9 1 0 0.475260 0.905918 -0.411617 10 1 0 0.532871 -0.870156 -0.436691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521460 0.000000 3 O 2.438417 1.424502 0.000000 4 H 2.702677 1.962094 0.963112 0.000000 5 H 2.149151 1.090328 2.022040 2.823381 0.000000 6 H 2.153747 1.095545 2.092588 2.302468 1.766045 7 O 1.425905 2.375257 3.650153 3.952934 2.641232 8 H 1.964960 3.221854 4.376831 4.622112 3.493682 9 H 1.095566 2.148934 2.688208 3.096218 2.464686 10 H 1.099143 2.156664 2.697031 2.561742 3.057580 6 7 8 9 10 6 H 0.000000 7 O 2.586137 0.000000 8 H 3.501664 0.962105 0.000000 9 H 3.055867 2.092661 2.318366 0.000000 10 H 2.519199 2.086582 2.383635 1.777186 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568087 -0.495791 -0.044698 2 6 0 0.574230 0.508155 0.000519 3 8 0 1.843012 -0.133933 -0.083866 4 1 0 2.015370 -0.597372 0.742634 5 1 0 0.510989 1.174290 -0.860340 6 1 0 0.491555 1.121071 0.904796 7 8 0 -1.785361 0.240576 0.051283 8 1 0 -2.528044 -0.358408 -0.072352 9 1 0 -0.514719 -1.063623 -0.980104 10 1 0 -0.473210 -1.203292 0.791099 --------------------------------------------------------------------- Rotational constants (GHZ): 30.0173168 3.9297557 3.6700883 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.8645280956 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 1.04D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385328/Gau-519484.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000004 0.000008 0.000012 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=70190392. 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) = -230.335964106 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000004176 -0.000004621 -0.000001265 2 6 -0.000014563 -0.000003994 -0.000006745 3 8 0.000007612 0.000005092 0.000001781 4 1 -0.000003842 -0.000001079 -0.000001931 5 1 0.000005964 -0.000000821 0.000004998 6 1 0.000002058 0.000000713 -0.000001392 7 8 -0.000003310 0.000002925 0.000000715 8 1 0.000001244 0.000000311 0.000001088 9 1 -0.000002433 0.000000600 0.000001868 10 1 0.000003092 0.000000873 0.000000883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014563 RMS 0.000004212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007757 RMS 0.000002557 Search for a local minimum. Step number 12 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 9 10 11 12 DE= -4.06D-08 DEPred=-1.99D-08 R= 2.04D+00 Trust test= 2.04D+00 RLast= 5.21D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00127 0.00239 0.00298 0.05394 0.05593 Eigenvalues --- 0.06057 0.06181 0.10857 0.11702 0.12558 Eigenvalues --- 0.13754 0.17836 0.18561 0.20754 0.25825 Eigenvalues --- 0.32601 0.34100 0.34146 0.34213 0.34466 Eigenvalues --- 0.43375 0.44078 0.55340 0.56060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.28511111D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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 10 DidBck=F Rises=F RFO-DIIS coefs: 1.15591 -0.19631 0.04040 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87514 -0.00000 0.00002 -0.00002 -0.00001 2.87514 R2 2.69457 0.00000 0.00000 0.00000 0.00001 2.69458 R3 2.07032 -0.00000 -0.00000 -0.00000 -0.00001 2.07031 R4 2.07708 0.00000 -0.00000 0.00001 0.00000 2.07708 R5 2.69192 0.00000 0.00000 0.00001 0.00001 2.69193 R6 2.06042 -0.00000 -0.00000 -0.00000 -0.00000 2.06042 R7 2.07028 -0.00000 0.00000 -0.00001 -0.00001 2.07027 R8 1.82002 -0.00000 -0.00000 0.00000 -0.00000 1.82002 R9 1.81811 -0.00000 0.00000 -0.00000 -0.00000 1.81811 A1 1.87359 -0.00000 0.00002 -0.00001 0.00001 1.87359 A2 1.90795 -0.00000 0.00002 -0.00003 -0.00001 1.90794 A3 1.91488 -0.00000 -0.00003 0.00001 -0.00002 1.91485 A4 1.94628 -0.00000 -0.00001 -0.00001 -0.00002 1.94626 A5 1.93362 0.00000 -0.00000 0.00004 0.00004 1.93366 A6 1.88748 0.00000 0.00001 -0.00000 0.00001 1.88749 A7 1.94931 -0.00001 -0.00002 -0.00002 -0.00003 1.94928 A8 1.91360 0.00001 0.00002 0.00004 0.00007 1.91366 A9 1.91456 0.00000 -0.00001 0.00001 -0.00001 1.91456 A10 1.85487 -0.00000 0.00000 -0.00005 -0.00005 1.85483 A11 1.94796 0.00000 0.00001 -0.00000 0.00001 1.94797 A12 1.88128 -0.00000 -0.00001 0.00002 0.00002 1.88129 A13 1.90229 -0.00001 -0.00001 -0.00004 -0.00004 1.90224 A14 1.90586 -0.00000 -0.00000 -0.00001 -0.00002 1.90584 D1 3.13734 0.00000 -0.00017 0.00004 -0.00014 3.13720 D2 -1.09458 -0.00000 -0.00017 -0.00001 -0.00017 -1.09476 D3 0.96813 0.00000 -0.00017 0.00005 -0.00012 0.96801 D4 -1.03214 0.00000 -0.00017 0.00000 -0.00016 -1.03231 D5 1.01912 -0.00000 -0.00016 -0.00004 -0.00020 1.01892 D6 3.08183 0.00000 -0.00016 0.00001 -0.00014 3.08168 D7 1.03493 -0.00000 -0.00016 -0.00001 -0.00018 1.03476 D8 3.08619 -0.00000 -0.00015 -0.00006 -0.00021 3.08598 D9 -1.13429 0.00000 -0.00016 -0.00000 -0.00016 -1.13444 D10 3.03334 -0.00000 0.00008 -0.00004 0.00004 3.03338 D11 0.94394 0.00000 0.00005 0.00001 0.00006 0.94400 D12 -1.15936 -0.00000 0.00005 -0.00001 0.00004 -1.15932 D13 -1.24896 0.00000 -0.00002 -0.00002 -0.00004 -1.24900 D14 2.94795 -0.00000 -0.00003 -0.00004 -0.00007 2.94788 D15 0.90141 -0.00000 -0.00004 -0.00003 -0.00007 0.90135 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000208 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-1.239326D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5215 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4259 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0956 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0991 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4245 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0903 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0955 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9631 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9621 -DE/DX = 0.0 ! ! A1 A(2,1,7) 107.3486 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.3176 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.7144 -DE/DX = 0.0 ! ! A4 A(7,1,9) 111.5134 -DE/DX = 0.0 ! ! A5 A(7,1,10) 110.7883 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.1447 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.6873 -DE/DX = 0.0 ! ! A8 A(1,2,5) 109.6411 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.6964 -DE/DX = 0.0 ! ! A10 A(3,2,5) 106.2765 -DE/DX = 0.0 ! ! A11 A(3,2,6) 111.61 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.7893 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.9932 -DE/DX = 0.0 ! ! A14 A(1,7,8) 109.1976 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.7565 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -62.715 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 55.4695 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -59.1374 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 58.3911 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 176.5756 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 59.2972 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) 176.8257 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) -64.9898 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 173.7975 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) 54.0839 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) -66.4263 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -71.5601 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 168.9051 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) 51.6472 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013053 -0.002092 -0.041033 2 6 0 0.035443 -0.014828 1.479601 3 8 0 1.374464 0.025777 1.963934 4 1 0 1.796040 -0.822819 1.791467 5 1 0 -0.457690 0.876032 1.869477 6 1 0 -0.504477 -0.889362 1.858936 7 8 0 -1.385971 -0.050595 -0.423068 8 1 0 -1.452776 0.054257 -1.377106 9 1 0 0.475260 0.905918 -0.411617 10 1 0 0.532871 -0.870156 -0.436691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521460 0.000000 3 O 2.438417 1.424502 0.000000 4 H 2.702677 1.962094 0.963112 0.000000 5 H 2.149151 1.090328 2.022040 2.823381 0.000000 6 H 2.153747 1.095545 2.092588 2.302468 1.766045 7 O 1.425905 2.375257 3.650153 3.952934 2.641232 8 H 1.964960 3.221854 4.376831 4.622112 3.493682 9 H 1.095566 2.148934 2.688208 3.096218 2.464686 10 H 1.099143 2.156664 2.697031 2.561742 3.057580 6 7 8 9 10 6 H 0.000000 7 O 2.586137 0.000000 8 H 3.501664 0.962105 0.000000 9 H 3.055867 2.092661 2.318366 0.000000 10 H 2.519199 2.086582 2.383635 1.777186 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568087 -0.495791 -0.044698 2 6 0 0.574230 0.508155 0.000519 3 8 0 1.843012 -0.133933 -0.083866 4 1 0 2.015370 -0.597372 0.742634 5 1 0 0.510989 1.174290 -0.860340 6 1 0 0.491555 1.121071 0.904796 7 8 0 -1.785361 0.240576 0.051283 8 1 0 -2.528044 -0.358408 -0.072352 9 1 0 -0.514719 -1.063623 -0.980104 10 1 0 -0.473210 -1.203292 0.791099 --------------------------------------------------------------------- Rotational constants (GHZ): 30.0173168 3.9297557 3.6700883 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13435 -19.13200 -10.22323 -10.21921 -1.03787 Alpha occ. eigenvalues -- -1.02704 -0.74638 -0.62887 -0.54000 -0.50792 Alpha occ. eigenvalues -- -0.47085 -0.44074 -0.40928 -0.36214 -0.34113 Alpha occ. eigenvalues -- -0.29098 -0.28792 Alpha virt. eigenvalues -- -0.00537 -0.00217 0.03172 0.03899 0.06194 Alpha virt. eigenvalues -- 0.07167 0.07643 0.12309 0.12748 0.15135 Alpha virt. eigenvalues -- 0.15493 0.15746 0.17162 0.19120 0.19402 Alpha virt. eigenvalues -- 0.22676 0.22853 0.23424 0.23919 0.24787 Alpha virt. eigenvalues -- 0.26645 0.28462 0.31110 0.33138 0.33960 Alpha virt. eigenvalues -- 0.39635 0.42751 0.47026 0.49795 0.52750 Alpha virt. eigenvalues -- 0.54023 0.57460 0.59858 0.62482 0.63403 Alpha virt. eigenvalues -- 0.64377 0.65932 0.70441 0.75940 0.80667 Alpha virt. eigenvalues -- 0.87416 0.90054 0.95616 0.98295 0.99513 Alpha virt. eigenvalues -- 1.04555 1.04909 1.06945 1.09690 1.12757 Alpha virt. eigenvalues -- 1.17567 1.21000 1.22429 1.24642 1.29321 Alpha virt. eigenvalues -- 1.37218 1.39622 1.43688 1.49274 1.50572 Alpha virt. eigenvalues -- 1.53129 1.59957 1.67570 1.72555 1.73016 Alpha virt. eigenvalues -- 1.74924 1.81178 1.88388 1.96534 2.00411 Alpha virt. eigenvalues -- 2.06236 2.07686 2.13131 2.17384 2.19374 Alpha virt. eigenvalues -- 2.21698 2.24293 2.30171 2.33102 2.39606 Alpha virt. eigenvalues -- 2.42989 2.45451 2.55361 2.61472 2.61940 Alpha virt. eigenvalues -- 2.71096 2.72477 2.74100 2.81497 2.93382 Alpha virt. eigenvalues -- 2.97891 3.13352 3.25803 3.30352 3.34600 Alpha virt. eigenvalues -- 3.40539 3.45014 3.46926 3.47089 3.50126 Alpha virt. eigenvalues -- 3.56369 3.60106 3.82766 3.93625 4.18510 Alpha virt. eigenvalues -- 4.22930 4.44801 4.99681 5.04619 5.34829 Alpha virt. eigenvalues -- 5.38654 5.75549 5.78916 6.85652 6.88672 Alpha virt. eigenvalues -- 6.96268 6.97202 7.01313 7.02784 7.14517 Alpha virt. eigenvalues -- 7.14843 7.31354 7.32213 23.89877 23.96610 Alpha virt. eigenvalues -- 49.92791 49.93742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928950 0.146504 -0.019643 -0.007252 -0.044699 -0.023059 2 C 0.146504 5.071099 0.168074 -0.003927 0.427778 0.389472 3 O -0.019643 0.168074 8.118393 0.249020 -0.056206 -0.031149 4 H -0.007252 -0.003927 0.249020 0.504395 0.011720 -0.014265 5 H -0.044699 0.427778 -0.056206 0.011720 0.579966 -0.040462 6 H -0.023059 0.389472 -0.031149 -0.014265 -0.040462 0.606733 7 O 0.247538 -0.119180 0.006035 0.000080 0.008356 0.004639 8 H -0.014685 0.014928 -0.000347 -0.000036 -0.000782 -0.000158 9 H 0.425338 -0.036283 0.004178 -0.002154 -0.010409 0.007981 10 H 0.453792 -0.077467 -0.005352 0.007240 0.008598 -0.009700 7 8 9 10 1 C 0.247538 -0.014685 0.425338 0.453792 2 C -0.119180 0.014928 -0.036283 -0.077467 3 O 0.006035 -0.000347 0.004178 -0.005352 4 H 0.000080 -0.000036 -0.002154 0.007240 5 H 0.008356 -0.000782 -0.010409 0.008598 6 H 0.004639 -0.000158 0.007981 -0.009700 7 O 8.129920 0.250720 -0.040952 -0.044574 8 H 0.250720 0.496482 -0.009291 -0.004786 9 H -0.040952 -0.009291 0.609911 -0.061121 10 H -0.044574 -0.004786 -0.061121 0.646046 Mulliken charges: 1 1 C -0.092783 2 C 0.019002 3 O -0.433003 4 H 0.255178 5 H 0.116139 6 H 0.109968 7 O -0.442583 8 H 0.267955 9 H 0.112800 10 H 0.087325 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.107343 2 C 0.245109 3 O -0.177824 7 O -0.174628 Electronic spatial extent (au): = 345.8707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0073 Y= -1.6855 Z= 1.0275 Tot= 2.2162 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.1372 YY= -24.9100 ZZ= -24.3563 XY= 2.6930 XZ= 3.9246 YZ= -1.1169 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0027 YY= 0.2245 ZZ= 0.7782 XY= 2.6930 XZ= 3.9246 YZ= -1.1169 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.0825 YYY= -0.3814 ZZZ= 0.8651 XYY= 0.9806 XXY= -11.0962 XXZ= 5.2915 XZZ= 2.8682 YZZ= -0.6978 YYZ= 0.6138 XYZ= -2.5265 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -274.5000 YYYY= -70.9882 ZZZZ= -39.8144 XXXY= 7.2243 XXXZ= 19.2298 YYYX= -0.6284 YYYZ= -1.3617 ZZZX= 3.6189 ZZZY= -1.1360 XXYY= -61.3336 XXZZ= -56.7733 YYZZ= -16.6332 XXYZ= -4.4242 YYXZ= 1.7086 ZZXY= -0.3272 N-N= 1.298645280956D+02 E-N=-8.006712902613D+02 KE= 2.294901549841D+02 B after Tr= 0.001300 0.018402 0.011780 Rot= 0.999966 -0.001365 0.000766 0.008137 Ang= -0.95 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=1.52146039 B2=1.42450189 B3=0.96311241 B4=1.09032766 B5=1.09554478 B6=1.42590534 B7=0.96210473 B8=1.09556636 B9=1.09914263 A1=111.68729392 A2=108.99316254 A3=109.64107495 A4=109.69644586 A5=107.34859969 A6=109.19761301 A7=109.31760844 A8=109.71439789 D1=-71.56011812 D2=117.5285127 D3=-124.2870038 D4=179.7565242 D5=173.79747384 D6=-59.13736535 D7=59.2972255 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 aAg\\0, 1\C,-0.0130533229,-0.0020923198,-0.041032738\C,0.0354430337,-0.0148277 368,1.4796012229\O,1.3744643964,0.0257767493,1.9639344773\H,1.79604013 04,-0.822818708,1.7914665895\H,-0.4576896593,0.8760322512,1.8694768907 \H,-0.5044770231,-0.8893618737,1.8589358159\O,-1.3859709635,-0.0505945 969,-0.4230677071\H,-1.4527761463,0.054256922,-1.377105826\H,0.4752597 065,0.9059184834,-0.4116166325\H,0.532871443,-0.8701564358,-0.43669088 1\\Version=ES64L-G16RevC.01\State=1-A\HF=-230.3359641\RMSD=9.722e-09\R MSF=4.212e-06\Dipole=0.1952773,-0.4293565,-0.7333135\Quadrupole=-2.467 2191,0.7176095,1.7496096,-2.4921555,-0.5871982,-1.5112091\PG=C01 [X(C2 H6O2)]\\@ The archive entry for this job was punched. TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 10 minutes 38.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 51.1 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 17:18:00 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-1704971/385328/Gau-519484.chk" ------------------------- C2H6O2 1,2-ethanediol aAg ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0130533229,-0.0020923198,-0.041032738 C,0,0.0354430337,-0.0148277368,1.4796012229 O,0,1.3744643964,0.0257767493,1.9639344773 H,0,1.7960401304,-0.822818708,1.7914665895 H,0,-0.4576896593,0.8760322512,1.8694768907 H,0,-0.5044770231,-0.8893618737,1.8589358159 O,0,-1.3859709635,-0.0505945969,-0.4230677071 H,0,-1.4527761463,0.054256922,-1.377105826 H,0,0.4752597065,0.9059184834,-0.4116166325 H,0,0.532871443,-0.8701564358,-0.436690881 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5215 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4259 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0956 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0991 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4245 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0903 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0955 calculate D2E/DX2 analytically ! ! R8 R(3,4) 0.9631 calculate D2E/DX2 analytically ! ! R9 R(7,8) 0.9621 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 107.3486 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 109.3176 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.7144 calculate D2E/DX2 analytically ! ! A4 A(7,1,9) 111.5134 calculate D2E/DX2 analytically ! ! A5 A(7,1,10) 110.7883 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 108.1447 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.6873 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 109.6411 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 109.6964 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 106.2765 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 111.61 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 107.7893 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 108.9932 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 109.1976 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 179.7565 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -62.715 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) 55.4695 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) -59.1374 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) 58.3911 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 176.5756 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 59.2972 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) 176.8257 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,6) -64.9898 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 173.7975 calculate D2E/DX2 analytically ! ! D11 D(9,1,7,8) 54.0839 calculate D2E/DX2 analytically ! ! D12 D(10,1,7,8) -66.4263 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -71.5601 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,4) 168.9051 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) 51.6472 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 -0.013053 -0.002092 -0.041033 2 6 0 0.035443 -0.014828 1.479601 3 8 0 1.374464 0.025777 1.963934 4 1 0 1.796040 -0.822819 1.791467 5 1 0 -0.457690 0.876032 1.869477 6 1 0 -0.504477 -0.889362 1.858936 7 8 0 -1.385971 -0.050595 -0.423068 8 1 0 -1.452776 0.054257 -1.377106 9 1 0 0.475260 0.905918 -0.411617 10 1 0 0.532871 -0.870156 -0.436691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521460 0.000000 3 O 2.438417 1.424502 0.000000 4 H 2.702677 1.962094 0.963112 0.000000 5 H 2.149151 1.090328 2.022040 2.823381 0.000000 6 H 2.153747 1.095545 2.092588 2.302468 1.766045 7 O 1.425905 2.375257 3.650153 3.952934 2.641232 8 H 1.964960 3.221854 4.376831 4.622112 3.493682 9 H 1.095566 2.148934 2.688208 3.096218 2.464686 10 H 1.099143 2.156664 2.697031 2.561742 3.057580 6 7 8 9 10 6 H 0.000000 7 O 2.586137 0.000000 8 H 3.501664 0.962105 0.000000 9 H 3.055867 2.092661 2.318366 0.000000 10 H 2.519199 2.086582 2.383635 1.777186 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568087 -0.495791 -0.044698 2 6 0 0.574230 0.508155 0.000519 3 8 0 1.843012 -0.133933 -0.083866 4 1 0 2.015370 -0.597372 0.742634 5 1 0 0.510989 1.174290 -0.860340 6 1 0 0.491555 1.121071 0.904796 7 8 0 -1.785361 0.240576 0.051283 8 1 0 -2.528044 -0.358408 -0.072352 9 1 0 -0.514719 -1.063623 -0.980104 10 1 0 -0.473210 -1.203292 0.791099 --------------------------------------------------------------------- Rotational constants (GHZ): 30.0173168 3.9297557 3.6700883 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.8645280956 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 1.04D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385328/Gau-519484.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=70190392. 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) = -230.335964106 A.U. after 1 cycles NFock= 1 Conv=0.61D-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 0.29674729D+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 canonical form, NReq=70144205. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 6.54D-15 3.03D-09 XBig12= 2.03D+01 1.11D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 6.54D-15 3.03D-09 XBig12= 1.81D+00 2.79D-01. 30 vectors produced by pass 2 Test12= 6.54D-15 3.03D-09 XBig12= 2.70D-02 2.77D-02. 30 vectors produced by pass 3 Test12= 6.54D-15 3.03D-09 XBig12= 8.52D-05 1.96D-03. 30 vectors produced by pass 4 Test12= 6.54D-15 3.03D-09 XBig12= 1.29D-07 5.83D-05. 18 vectors produced by pass 5 Test12= 6.54D-15 3.03D-09 XBig12= 1.34D-10 1.50D-06. 3 vectors produced by pass 6 Test12= 6.54D-15 3.03D-09 XBig12= 1.03D-13 5.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 171 with 33 vectors. Isotropic polarizability for W= 0.000000 35.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13435 -19.13200 -10.22323 -10.21921 -1.03787 Alpha occ. eigenvalues -- -1.02704 -0.74638 -0.62887 -0.54000 -0.50792 Alpha occ. eigenvalues -- -0.47085 -0.44074 -0.40928 -0.36214 -0.34113 Alpha occ. eigenvalues -- -0.29098 -0.28792 Alpha virt. eigenvalues -- -0.00537 -0.00217 0.03172 0.03899 0.06194 Alpha virt. eigenvalues -- 0.07167 0.07643 0.12309 0.12748 0.15135 Alpha virt. eigenvalues -- 0.15493 0.15746 0.17162 0.19120 0.19402 Alpha virt. eigenvalues -- 0.22676 0.22853 0.23424 0.23919 0.24787 Alpha virt. eigenvalues -- 0.26645 0.28462 0.31110 0.33138 0.33960 Alpha virt. eigenvalues -- 0.39635 0.42751 0.47026 0.49795 0.52750 Alpha virt. eigenvalues -- 0.54023 0.57460 0.59858 0.62482 0.63403 Alpha virt. eigenvalues -- 0.64377 0.65932 0.70441 0.75940 0.80667 Alpha virt. eigenvalues -- 0.87416 0.90054 0.95616 0.98295 0.99513 Alpha virt. eigenvalues -- 1.04555 1.04909 1.06945 1.09690 1.12757 Alpha virt. eigenvalues -- 1.17567 1.21000 1.22429 1.24642 1.29321 Alpha virt. eigenvalues -- 1.37218 1.39622 1.43688 1.49274 1.50572 Alpha virt. eigenvalues -- 1.53129 1.59957 1.67570 1.72555 1.73016 Alpha virt. eigenvalues -- 1.74924 1.81178 1.88388 1.96534 2.00411 Alpha virt. eigenvalues -- 2.06236 2.07686 2.13131 2.17384 2.19374 Alpha virt. eigenvalues -- 2.21699 2.24293 2.30171 2.33102 2.39606 Alpha virt. eigenvalues -- 2.42989 2.45451 2.55361 2.61472 2.61940 Alpha virt. eigenvalues -- 2.71096 2.72477 2.74100 2.81497 2.93382 Alpha virt. eigenvalues -- 2.97891 3.13352 3.25803 3.30352 3.34600 Alpha virt. eigenvalues -- 3.40539 3.45014 3.46926 3.47089 3.50126 Alpha virt. eigenvalues -- 3.56369 3.60106 3.82766 3.93625 4.18510 Alpha virt. eigenvalues -- 4.22930 4.44801 4.99682 5.04619 5.34829 Alpha virt. eigenvalues -- 5.38654 5.75549 5.78917 6.85652 6.88672 Alpha virt. eigenvalues -- 6.96268 6.97202 7.01313 7.02784 7.14518 Alpha virt. eigenvalues -- 7.14843 7.31354 7.32213 23.89877 23.96610 Alpha virt. eigenvalues -- 49.92791 49.93743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928950 0.146504 -0.019643 -0.007252 -0.044699 -0.023059 2 C 0.146504 5.071099 0.168074 -0.003927 0.427778 0.389472 3 O -0.019643 0.168074 8.118393 0.249020 -0.056206 -0.031149 4 H -0.007252 -0.003927 0.249020 0.504395 0.011720 -0.014265 5 H -0.044699 0.427778 -0.056206 0.011720 0.579967 -0.040462 6 H -0.023059 0.389472 -0.031149 -0.014265 -0.040462 0.606733 7 O 0.247538 -0.119180 0.006035 0.000080 0.008356 0.004639 8 H -0.014685 0.014928 -0.000347 -0.000036 -0.000782 -0.000158 9 H 0.425338 -0.036283 0.004178 -0.002154 -0.010409 0.007981 10 H 0.453792 -0.077467 -0.005352 0.007240 0.008598 -0.009700 7 8 9 10 1 C 0.247538 -0.014685 0.425338 0.453792 2 C -0.119180 0.014928 -0.036283 -0.077467 3 O 0.006035 -0.000347 0.004178 -0.005352 4 H 0.000080 -0.000036 -0.002154 0.007240 5 H 0.008356 -0.000782 -0.010409 0.008598 6 H 0.004639 -0.000158 0.007981 -0.009700 7 O 8.129919 0.250720 -0.040952 -0.044574 8 H 0.250720 0.496483 -0.009291 -0.004786 9 H -0.040952 -0.009291 0.609912 -0.061121 10 H -0.044574 -0.004786 -0.061121 0.646046 Mulliken charges: 1 1 C -0.092783 2 C 0.019002 3 O -0.433003 4 H 0.255178 5 H 0.116139 6 H 0.109969 7 O -0.442582 8 H 0.267955 9 H 0.112800 10 H 0.087325 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.107342 2 C 0.245109 3 O -0.177824 7 O -0.174627 APT charges: 1 1 C 0.465328 2 C 0.473203 3 O -0.596199 4 H 0.242907 5 H -0.018358 6 H -0.055320 7 O -0.622260 8 H 0.251241 9 H -0.059397 10 H -0.081144 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.324787 2 C 0.399525 3 O -0.353292 7 O -0.371019 Electronic spatial extent (au): = 345.8707 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0073 Y= -1.6855 Z= 1.0275 Tot= 2.2162 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.1372 YY= -24.9100 ZZ= -24.3563 XY= 2.6930 XZ= 3.9246 YZ= -1.1169 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0027 YY= 0.2245 ZZ= 0.7782 XY= 2.6930 XZ= 3.9246 YZ= -1.1169 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.0825 YYY= -0.3814 ZZZ= 0.8651 XYY= 0.9806 XXY= -11.0962 XXZ= 5.2915 XZZ= 2.8682 YZZ= -0.6978 YYZ= 0.6138 XYZ= -2.5265 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -274.5001 YYYY= -70.9882 ZZZZ= -39.8144 XXXY= 7.2243 XXXZ= 19.2298 YYYX= -0.6284 YYYZ= -1.3617 ZZZX= 3.6189 ZZZY= -1.1360 XXYY= -61.3336 XXZZ= -56.7733 YYZZ= -16.6332 XXYZ= -4.4242 YYXZ= 1.7086 ZZXY= -0.3272 N-N= 1.298645280956D+02 E-N=-8.006712769737D+02 KE= 2.294901484334D+02 Exact polarizability: 40.472 -0.958 35.098 0.600 -0.271 32.211 Approx polarizability: 48.363 -2.327 46.360 0.524 -0.736 44.255 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.8418 -2.5839 0.0006 0.0006 0.0008 0.5939 Low frequencies --- 122.7739 212.0517 265.6253 Diagonal vibrational polarizability: 25.4360785 32.5838411 107.7332389 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 122.7738 212.0517 265.6253 Red. masses -- 3.0277 1.0777 1.1889 Frc consts -- 0.0269 0.0286 0.0494 IR Inten -- 25.1770 105.3607 77.7068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.19 -0.00 0.00 -0.05 -0.03 -0.06 -0.03 2 6 -0.00 0.01 -0.21 -0.00 0.00 -0.01 -0.03 -0.07 0.02 3 8 0.01 -0.01 0.17 0.00 0.00 0.03 0.01 0.00 -0.02 4 1 -0.21 0.09 0.28 -0.07 -0.08 -0.00 0.47 0.76 0.31 5 1 0.19 -0.15 -0.35 0.04 0.02 0.00 -0.08 -0.02 0.06 6 1 -0.18 0.18 -0.35 -0.04 -0.02 0.00 -0.05 -0.12 0.05 7 8 0.01 -0.02 0.21 0.01 0.01 -0.04 0.03 0.05 0.00 8 1 -0.00 0.07 -0.15 -0.02 -0.16 0.97 -0.04 0.11 0.09 9 1 -0.20 0.17 -0.30 -0.01 0.02 -0.07 -0.07 0.00 -0.07 10 1 0.18 -0.13 -0.34 0.01 -0.01 -0.07 -0.08 -0.11 -0.08 4 5 6 A A A Frequencies -- 297.7015 472.7469 814.8736 Red. masses -- 2.8726 6.5264 1.0994 Frc consts -- 0.1500 0.8594 0.4301 IR Inten -- 63.5733 4.5546 2.1379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.18 0.01 0.20 -0.08 -0.01 0.00 -0.00 0.05 2 6 -0.08 -0.17 -0.03 -0.19 0.11 0.02 0.00 -0.00 0.07 3 8 0.08 0.19 0.03 -0.38 -0.06 -0.01 -0.01 0.00 -0.01 4 1 -0.22 -0.52 -0.30 -0.37 0.09 0.07 0.08 -0.05 -0.06 5 1 -0.19 -0.21 -0.05 -0.28 0.11 0.02 -0.14 -0.42 -0.25 6 1 -0.24 -0.14 -0.06 -0.26 0.08 0.04 0.14 0.43 -0.22 7 8 0.10 0.12 0.01 0.38 0.02 -0.01 0.00 0.00 -0.02 8 1 -0.07 0.35 -0.03 0.21 0.24 -0.02 0.01 -0.02 0.03 9 1 -0.21 -0.23 0.03 0.31 -0.07 -0.01 0.18 0.41 -0.19 10 1 -0.20 -0.15 0.06 0.29 -0.07 0.00 -0.19 -0.37 -0.24 7 8 9 A A A Frequencies -- 998.9209 1053.7526 1060.6244 Red. masses -- 2.6894 7.4569 3.1279 Frc consts -- 1.5811 4.8785 2.0731 IR Inten -- 78.1340 108.3830 56.6071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.21 0.01 0.46 -0.31 -0.04 -0.10 -0.05 -0.06 2 6 0.03 0.28 0.01 0.11 0.01 -0.00 0.30 -0.04 0.05 3 8 0.09 -0.06 -0.02 -0.10 0.02 0.00 -0.22 0.11 0.01 4 1 -0.25 0.05 0.12 -0.10 0.01 -0.01 0.34 -0.05 -0.20 5 1 0.01 0.29 0.03 -0.07 -0.04 -0.02 0.60 -0.13 -0.06 6 1 0.22 0.22 0.06 -0.08 -0.04 0.01 0.19 0.18 -0.09 7 8 0.02 -0.03 -0.01 -0.35 0.24 0.03 0.02 -0.05 0.01 8 1 -0.45 0.53 0.08 -0.22 0.05 0.01 -0.17 0.20 0.03 9 1 -0.01 -0.14 -0.03 0.44 -0.24 -0.06 -0.19 -0.28 0.07 10 1 -0.11 -0.25 -0.03 0.33 -0.22 0.01 -0.11 0.09 0.08 10 11 12 A A A Frequencies -- 1086.2909 1202.5880 1235.5990 Red. masses -- 1.4288 1.2155 1.1870 Frc consts -- 0.9933 1.0357 1.0677 IR Inten -- 0.2608 9.4162 33.6415 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.09 -0.00 0.03 -0.11 0.00 0.06 0.04 2 6 -0.11 0.05 0.10 0.01 -0.03 0.03 -0.03 -0.07 -0.04 3 8 0.04 -0.04 -0.01 0.01 0.01 -0.01 -0.00 0.02 0.01 4 1 0.53 -0.19 -0.20 -0.26 0.10 0.10 0.08 -0.03 -0.03 5 1 0.25 -0.22 -0.14 -0.30 -0.12 -0.02 0.05 0.00 0.02 6 1 -0.42 0.31 -0.10 0.29 0.06 -0.02 0.12 -0.14 0.02 7 8 -0.00 0.00 0.02 0.00 -0.01 0.05 -0.01 -0.04 -0.02 8 1 -0.08 0.10 0.01 -0.06 0.07 0.02 -0.50 0.56 0.08 9 1 0.10 -0.25 0.07 0.55 -0.24 0.07 0.39 0.20 -0.02 10 1 0.11 0.28 0.13 -0.48 0.29 0.15 0.43 0.04 -0.03 13 14 15 A A A Frequencies -- 1307.8705 1363.1321 1391.6648 Red. masses -- 1.1461 1.2531 1.2147 Frc consts -- 1.1550 1.3719 1.3861 IR Inten -- 6.9031 11.6333 22.8056 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.06 -0.03 -0.05 -0.02 -0.04 -0.03 0.00 2 6 0.01 -0.02 0.09 -0.10 0.02 -0.05 -0.07 -0.05 0.06 3 8 0.01 0.00 -0.01 -0.02 0.01 0.05 0.02 0.02 -0.05 4 1 -0.18 0.06 0.07 0.43 -0.17 -0.15 -0.48 0.21 0.17 5 1 -0.41 -0.23 -0.05 0.07 0.15 0.03 0.72 -0.08 -0.01 6 1 0.33 0.19 -0.03 0.78 0.01 0.01 0.14 0.12 -0.03 7 8 -0.00 -0.00 -0.02 0.00 0.03 0.01 -0.00 0.03 0.00 8 1 -0.05 0.06 -0.00 0.19 -0.20 -0.03 0.12 -0.13 -0.02 9 1 -0.49 -0.15 0.03 0.11 -0.05 -0.02 0.17 -0.02 0.01 10 1 0.52 0.15 0.01 0.11 -0.00 0.00 0.23 -0.02 -0.01 16 17 18 A A A Frequencies -- 1452.3614 1508.1797 1522.9573 Red. masses -- 1.4664 1.0786 1.0900 Frc consts -- 1.8225 1.4455 1.4895 IR Inten -- 2.0779 0.4134 3.4128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.05 -0.01 -0.00 0.04 0.00 0.00 -0.07 -0.01 2 6 0.09 0.02 -0.00 0.01 -0.07 -0.00 0.01 -0.04 0.00 3 8 -0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 4 1 0.02 -0.02 -0.01 0.01 -0.02 -0.01 -0.02 0.00 0.01 5 1 -0.32 -0.04 -0.03 -0.10 0.46 0.39 -0.03 0.26 0.22 6 1 -0.29 -0.05 0.02 -0.09 0.48 -0.36 -0.03 0.28 -0.21 7 8 0.00 0.05 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 8 1 0.26 -0.27 -0.05 -0.01 0.01 0.00 0.00 -0.00 -0.00 9 1 0.55 0.04 -0.04 0.08 -0.29 0.19 -0.09 0.51 -0.34 10 1 0.56 0.05 0.02 0.06 -0.25 -0.23 -0.04 0.45 0.41 19 20 21 A A A Frequencies -- 2969.8811 3012.2102 3029.0560 Red. masses -- 1.0644 1.0765 1.0875 Frc consts -- 5.5313 5.7548 5.8791 IR Inten -- 66.2557 12.3088 68.6250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.06 -0.04 0.00 0.01 0.04 0.00 -0.02 -0.07 2 6 -0.00 -0.00 0.00 0.00 -0.05 -0.05 0.00 -0.03 -0.01 3 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 5 1 -0.01 0.03 -0.04 -0.01 0.10 -0.16 -0.02 0.16 -0.22 6 1 0.00 -0.02 -0.02 -0.05 0.46 0.70 -0.02 0.25 0.39 7 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 1 0.01 -0.14 -0.29 0.02 -0.25 -0.42 -0.02 0.41 0.69 10 1 0.07 -0.59 0.73 -0.01 0.10 -0.10 0.01 -0.17 0.18 22 23 24 A A A Frequencies -- 3097.2471 3828.3005 3846.4558 Red. masses -- 1.0990 1.0665 1.0668 Frc consts -- 6.2114 9.2092 9.2998 IR Inten -- 29.7022 27.6355 37.7616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 0.03 -0.08 0.00 0.00 -0.00 0.00 0.00 -0.00 3 8 -0.00 -0.00 0.00 -0.01 0.03 -0.05 0.00 -0.00 0.00 4 1 0.01 0.01 -0.02 0.19 -0.48 0.85 -0.00 0.00 -0.00 5 1 0.05 -0.57 0.75 -0.00 -0.01 0.01 0.00 -0.00 0.00 6 1 -0.01 0.16 0.22 0.00 -0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.04 -0.01 8 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.78 0.61 0.13 9 1 -0.00 0.06 0.10 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.07 0.08 -0.00 0.00 -0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 62.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 60.123335 459.250226 491.743271 X 0.999735 0.018046 0.014318 Y -0.017567 0.999305 -0.032874 Z -0.014901 0.032614 0.999357 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.44060 0.18860 0.17614 Rotational constants (GHZ): 30.01732 3.92976 3.67009 Zero-point vibrational energy 222223.5 (Joules/Mol) 53.11269 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 176.64 305.10 382.18 428.33 680.18 (Kelvin) 1172.42 1437.22 1516.11 1526.00 1562.93 1730.26 1777.75 1881.73 1961.24 2002.30 2089.62 2169.93 2191.20 4273.00 4333.90 4358.14 4456.25 5508.07 5534.19 Zero-point correction= 0.084640 (Hartree/Particle) Thermal correction to Energy= 0.090110 Thermal correction to Enthalpy= 0.091054 Thermal correction to Gibbs Free Energy= 0.056861 Sum of electronic and zero-point Energies= -230.251324 Sum of electronic and thermal Energies= -230.245854 Sum of electronic and thermal Enthalpies= -230.244910 Sum of electronic and thermal Free Energies= -230.279103 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.545 17.363 71.966 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.295 Rotational 0.889 2.981 24.122 Vibrational 54.767 11.401 9.549 Vibration 1 0.610 1.930 3.056 Vibration 2 0.643 1.823 2.026 Vibration 3 0.671 1.736 1.625 Vibration 4 0.691 1.678 1.430 Vibration 5 0.830 1.311 0.730 Q Log10(Q) Ln(Q) Total Bot 0.701136D-26 -26.154198 -60.222265 Total V=0 0.599342D+13 12.777674 29.421683 Vib (Bot) 0.875213D-38 -38.057886 -87.631522 Vib (Bot) 1 0.166342D+01 0.221002 0.508877 Vib (Bot) 2 0.935866D+00 -0.028786 -0.066283 Vib (Bot) 3 0.729183D+00 -0.137164 -0.315831 Vib (Bot) 4 0.639640D+00 -0.194064 -0.446850 Vib (Bot) 5 0.355969D+00 -0.448588 -1.032912 Vib (V=0) 0.748145D+01 0.873986 2.012426 Vib (V=0) 1 0.223694D+01 0.349655 0.805110 Vib (V=0) 2 0.156106D+01 0.193419 0.445364 Vib (V=0) 3 0.138414D+01 0.141181 0.325081 Vib (V=0) 4 0.131187D+01 0.117892 0.271457 Vib (V=0) 5 0.111377D+01 0.046796 0.107751 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.192056D+08 7.283428 16.770712 Rotational 0.417120D+05 4.620261 10.638544 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004028 -0.000004673 -0.000001350 2 6 -0.000014529 -0.000004047 -0.000006735 3 8 0.000007656 0.000005048 0.000001787 4 1 -0.000003862 -0.000001038 -0.000001920 5 1 0.000005954 -0.000000792 0.000005008 6 1 0.000002061 0.000000735 -0.000001408 7 8 -0.000003352 0.000002933 0.000000696 8 1 0.000001306 0.000000300 0.000001157 9 1 -0.000002388 0.000000641 0.000001861 10 1 0.000003125 0.000000893 0.000000902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014529 RMS 0.000004211 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007755 RMS 0.000002559 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 --- 0.00123 0.00230 0.00290 0.04675 0.04870 Eigenvalues --- 0.05467 0.06542 0.09600 0.10217 0.11768 Eigenvalues --- 0.14816 0.15189 0.16831 0.17963 0.24910 Eigenvalues --- 0.28238 0.31141 0.31947 0.32328 0.33528 Eigenvalues --- 0.35958 0.38766 0.52727 0.53221 Angle between quadratic step and forces= 70.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011123 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87514 -0.00000 0.00000 -0.00001 -0.00001 2.87513 R2 2.69457 0.00000 0.00000 0.00000 0.00000 2.69457 R3 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 R4 2.07708 0.00000 0.00000 0.00000 0.00000 2.07708 R5 2.69192 0.00000 0.00000 0.00004 0.00004 2.69195 R6 2.06042 -0.00000 0.00000 -0.00001 -0.00001 2.06042 R7 2.07028 -0.00000 0.00000 -0.00001 -0.00001 2.07027 R8 1.82002 -0.00000 0.00000 -0.00000 -0.00000 1.82002 R9 1.81811 -0.00000 0.00000 -0.00000 -0.00000 1.81811 A1 1.87359 0.00000 0.00000 0.00001 0.00001 1.87360 A2 1.90795 -0.00000 0.00000 -0.00001 -0.00001 1.90795 A3 1.91488 -0.00000 0.00000 -0.00003 -0.00003 1.91485 A4 1.94628 -0.00000 0.00000 -0.00002 -0.00002 1.94626 A5 1.93362 0.00000 0.00000 0.00003 0.00003 1.93365 A6 1.88748 0.00000 0.00000 0.00000 0.00000 1.88748 A7 1.94931 -0.00001 0.00000 -0.00005 -0.00005 1.94927 A8 1.91360 0.00001 0.00000 0.00007 0.00007 1.91367 A9 1.91456 0.00000 0.00000 0.00001 0.00001 1.91457 A10 1.85487 -0.00000 0.00000 -0.00005 -0.00005 1.85482 A11 1.94796 0.00000 0.00000 -0.00000 -0.00000 1.94796 A12 1.88128 -0.00000 0.00000 0.00002 0.00002 1.88130 A13 1.90229 -0.00001 0.00000 -0.00005 -0.00005 1.90224 A14 1.90586 -0.00000 0.00000 -0.00002 -0.00002 1.90584 D1 3.13734 0.00000 0.00000 -0.00015 -0.00015 3.13719 D2 -1.09458 -0.00000 0.00000 -0.00020 -0.00020 -1.09478 D3 0.96813 0.00000 0.00000 -0.00012 -0.00012 0.96800 D4 -1.03214 0.00000 0.00000 -0.00017 -0.00017 -1.03231 D5 1.01912 -0.00000 0.00000 -0.00021 -0.00021 1.01890 D6 3.08183 0.00000 0.00000 -0.00014 -0.00014 3.08169 D7 1.03493 -0.00000 0.00000 -0.00019 -0.00019 1.03474 D8 3.08619 -0.00000 0.00000 -0.00023 -0.00023 3.08596 D9 -1.13429 0.00000 0.00000 -0.00016 -0.00016 -1.13444 D10 3.03334 -0.00000 0.00000 0.00010 0.00010 3.03344 D11 0.94394 0.00000 0.00000 0.00011 0.00011 0.94405 D12 -1.15936 -0.00000 0.00000 0.00009 0.00009 -1.15926 D13 -1.24896 0.00000 0.00000 -0.00004 -0.00004 -1.24900 D14 2.94795 -0.00000 0.00000 -0.00007 -0.00007 2.94788 D15 0.90141 -0.00000 0.00000 -0.00007 -0.00007 0.90135 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000284 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-1.520370D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5215 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4259 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0956 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0991 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4245 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0903 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0955 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9631 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9621 -DE/DX = 0.0 ! ! A1 A(2,1,7) 107.3486 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.3176 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.7144 -DE/DX = 0.0 ! ! A4 A(7,1,9) 111.5134 -DE/DX = 0.0 ! ! A5 A(7,1,10) 110.7883 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.1447 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.6873 -DE/DX = 0.0 ! ! A8 A(1,2,5) 109.6411 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.6964 -DE/DX = 0.0 ! ! A10 A(3,2,5) 106.2765 -DE/DX = 0.0 ! ! A11 A(3,2,6) 111.61 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.7893 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.9932 -DE/DX = 0.0 ! ! A14 A(1,7,8) 109.1976 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.7565 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -62.715 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 55.4695 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -59.1374 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 58.3911 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 176.5756 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 59.2972 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) 176.8257 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) -64.9898 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 173.7975 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) 54.0839 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) -66.4263 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -71.5601 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 168.9051 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) 51.6472 -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 0.871911D+00 0.221618D+01 0.739237D+01 x 0.195276D+00 0.496342D+00 0.165562D+01 y -0.429358D+00 -0.109132D+01 -0.364025D+01 z -0.733313D+00 -0.186390D+01 -0.621729D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.359269D+02 0.532382D+01 0.592355D+01 aniso 0.753527D+01 0.111661D+01 0.124240D+01 xx 0.385132D+02 0.570707D+01 0.634997D+01 yx -0.804437D+00 -0.119205D+00 -0.132634D+00 yy 0.322574D+02 0.478006D+01 0.531853D+01 zx 0.274776D+01 0.407176D+00 0.453045D+00 zy -0.256416D+00 -0.379969D-01 -0.422773D-01 zz 0.370101D+02 0.548433D+01 0.610214D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.04159825 -0.03327276 0.06163735 6 0.68968468 1.39718038 -2.32278689 8 3.36070806 1.62967675 -2.56362798 1 3.96660821 2.81385589 -1.32142317 1 0.04904346 0.35406484 -3.98014084 1 -0.24127277 3.24625213 -2.34037789 8 -2.73252956 -0.15377803 0.13289545 1 -3.24724077 -1.20605137 1.52333902 1 0.80198631 -1.92328864 0.01232678 1 0.69622074 0.96108157 1.72931175 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.871911D+00 0.221618D+01 0.739237D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.871911D+00 0.221618D+01 0.739237D+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 0.359269D+02 0.532382D+01 0.592355D+01 aniso 0.753527D+01 0.111661D+01 0.124240D+01 xx 0.395120D+02 0.585507D+01 0.651465D+01 yx 0.216361D+01 0.320614D+00 0.356732D+00 yy 0.334058D+02 0.495023D+01 0.550788D+01 zx -0.122678D+01 -0.181790D+00 -0.202269D+00 zy -0.160317D+01 -0.237566D+00 -0.264328D+00 zz 0.348629D+02 0.516615D+01 0.574812D+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 aAg\\0,1\C,-0.0130533229,-0.0020923 198,-0.041032738\C,0.0354430337,-0.0148277368,1.4796012229\O,1.3744643 964,0.0257767493,1.9639344773\H,1.7960401304,-0.822818708,1.7914665895 \H,-0.4576896593,0.8760322512,1.8694768907\H,-0.5044770231,-0.88936187 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A MATHEMATICIAN IS A MACHINE FOR TURNING COFFEE INTO THEOREMS. -- QUOTED BY PAUL ERDOS Job cpu time: 0 days 0 hours 5 minutes 48.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 22.4 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 17:18:22 2026.