Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385335/Gau-352353.inp" -scrdir="/scratch/webmo-1704971/385335/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 352354. 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 aGg' -------------------------- 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 1.51101 B2 1.42405 B3 0.96148 B4 1.09876 B5 1.10141 B6 1.4202 B7 0.9637 B8 1.09834 B9 1.09247 A1 109.52521 A2 108.17422 A3 107.3224 A4 109.6617 A5 114.67708 A6 109.23252 A7 106.91018 A8 110.33856 D1 177.83316 D2 120.46586 D3 -122.98008 D4 59.91086 D5 -60. D6 -176.65277 D7 -59.65651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 estimate D2E/DX2 ! ! R2 R(1,7) 1.4202 estimate D2E/DX2 ! ! R3 R(1,9) 1.0983 estimate D2E/DX2 ! ! R4 R(1,10) 1.0925 estimate D2E/DX2 ! ! R5 R(2,3) 1.4241 estimate D2E/DX2 ! ! R6 R(2,5) 1.0988 estimate D2E/DX2 ! ! R7 R(2,6) 1.1014 estimate D2E/DX2 ! ! R8 R(3,4) 0.9615 estimate D2E/DX2 ! ! R9 R(7,8) 0.9637 estimate D2E/DX2 ! ! A1 A(2,1,7) 114.6771 estimate D2E/DX2 ! ! A2 A(2,1,9) 106.9102 estimate D2E/DX2 ! ! A3 A(2,1,10) 110.3386 estimate D2E/DX2 ! ! A4 A(7,1,9) 110.9529 estimate D2E/DX2 ! ! A5 A(7,1,10) 105.981 estimate D2E/DX2 ! ! A6 A(9,1,10) 107.8262 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.5252 estimate D2E/DX2 ! ! A8 A(1,2,5) 107.3224 estimate D2E/DX2 ! ! A9 A(1,2,6) 109.6617 estimate D2E/DX2 ! ! A10 A(3,2,5) 110.8965 estimate D2E/DX2 ! ! A11 A(3,2,6) 111.7574 estimate D2E/DX2 ! ! A12 A(5,2,6) 107.5598 estimate D2E/DX2 ! ! A13 A(2,3,4) 108.1742 estimate D2E/DX2 ! ! A14 A(1,7,8) 109.2325 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 59.9109 estimate D2E/DX2 ! ! D2 D(7,1,2,5) -179.6233 estimate D2E/DX2 ! ! D3 D(7,1,2,6) -63.0692 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -176.6528 estimate D2E/DX2 ! ! D5 D(9,1,2,5) -56.1869 estimate D2E/DX2 ! ! D6 D(9,1,2,6) 60.3672 estimate D2E/DX2 ! ! D7 D(10,1,2,3) -59.6565 estimate D2E/DX2 ! ! D8 D(10,1,2,5) 60.8094 estimate D2E/DX2 ! ! D9 D(10,1,2,6) 177.3634 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -60.0 estimate D2E/DX2 ! ! D11 D(9,1,7,8) 178.7542 estimate D2E/DX2 ! ! D12 D(10,1,7,8) 61.9689 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 177.8332 estimate D2E/DX2 ! ! D14 D(5,2,3,4) 59.5685 estimate D2E/DX2 ! ! D15 D(6,2,3,4) -60.4375 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 1.511007 3 8 0 1.342163 0.000000 1.986956 4 1 0 1.319713 0.034539 2.947549 5 1 0 -0.531831 0.904101 1.838160 6 1 0 -0.564592 -0.870058 1.881593 7 8 0 0.646987 -1.116599 -0.592938 8 1 0 1.568657 -1.135468 -0.312063 9 1 0 -1.049061 0.061356 -0.319478 10 1 0 0.517491 0.884038 -0.379707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511007 0.000000 3 O 2.397790 1.424054 0.000000 4 H 3.229688 1.951023 0.961476 0.000000 5 H 2.116383 1.098759 2.085999 2.327036 0.000000 6 H 2.148524 1.101407 2.098527 2.346308 1.774993 7 O 1.420198 2.468192 2.895845 3.783217 3.373882 8 H 1.961468 2.659616 2.574117 3.472170 3.632541 9 H 1.098344 2.110679 3.322854 4.035502 2.373425 10 H 1.092473 2.150376 2.657575 3.526449 2.453653 6 7 8 9 10 6 H 0.000000 7 O 2.766227 0.000000 8 H 3.071371 0.963702 0.000000 9 H 2.438638 2.083012 2.878349 0.000000 10 H 3.059613 2.016131 2.277703 1.770456 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 0.721187 0.561941 0.263233 2 6 0 -0.702180 0.579797 -0.243569 3 8 0 -1.369529 -0.608347 0.169815 4 1 0 -2.280874 -0.561246 -0.132954 5 1 0 -1.188731 1.469782 0.178886 6 1 0 -0.703977 0.688812 -1.339567 7 8 0 1.501637 -0.530700 -0.199363 8 1 0 1.092195 -1.355770 0.084080 9 1 0 1.175319 1.519273 -0.025971 10 1 0 0.735162 0.501100 1.353921 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8566153 5.3273604 4.4279730 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 132.2974330664 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= 1.08D-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) = -230.337627337 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0037 ********************************************************************** 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 -- -19.13830 -19.12129 -10.22516 -10.21989 -1.04263 Alpha occ. eigenvalues -- -1.01823 -0.75190 -0.62522 -0.54038 -0.51125 Alpha occ. eigenvalues -- -0.46596 -0.43407 -0.41936 -0.36897 -0.33498 Alpha occ. eigenvalues -- -0.29441 -0.27892 Alpha virt. eigenvalues -- -0.00886 0.01780 0.02339 0.03823 0.05719 Alpha virt. eigenvalues -- 0.06913 0.07907 0.11500 0.13447 0.14768 Alpha virt. eigenvalues -- 0.15960 0.16757 0.17634 0.18481 0.19706 Alpha virt. eigenvalues -- 0.21775 0.22495 0.23690 0.24221 0.24614 Alpha virt. eigenvalues -- 0.25871 0.27169 0.30950 0.32223 0.33871 Alpha virt. eigenvalues -- 0.42451 0.44542 0.48168 0.49368 0.50695 Alpha virt. eigenvalues -- 0.53793 0.54336 0.58837 0.63013 0.64631 Alpha virt. eigenvalues -- 0.65555 0.66195 0.71618 0.73704 0.80937 Alpha virt. eigenvalues -- 0.86543 0.89409 0.97576 0.98262 1.00085 Alpha virt. eigenvalues -- 1.02733 1.05201 1.05932 1.08847 1.10057 Alpha virt. eigenvalues -- 1.18566 1.20340 1.24129 1.31336 1.34057 Alpha virt. eigenvalues -- 1.34718 1.36959 1.44939 1.48687 1.52049 Alpha virt. eigenvalues -- 1.53002 1.60730 1.67347 1.70946 1.74003 Alpha virt. eigenvalues -- 1.77881 1.81478 1.82884 1.93870 2.03705 Alpha virt. eigenvalues -- 2.05859 2.08450 2.12585 2.15086 2.20952 Alpha virt. eigenvalues -- 2.22302 2.24641 2.28698 2.30476 2.42365 Alpha virt. eigenvalues -- 2.45229 2.46878 2.52907 2.61152 2.62408 Alpha virt. eigenvalues -- 2.72740 2.73826 2.75956 2.81743 2.95482 Alpha virt. eigenvalues -- 2.97526 3.16209 3.25164 3.32222 3.33237 Alpha virt. eigenvalues -- 3.40088 3.45430 3.46545 3.48502 3.52892 Alpha virt. eigenvalues -- 3.54757 3.56815 3.85015 3.92332 4.18884 Alpha virt. eigenvalues -- 4.21743 4.45698 4.99510 5.04912 5.37441 Alpha virt. eigenvalues -- 5.38604 5.76734 5.78606 6.85893 6.88741 Alpha virt. eigenvalues -- 6.95846 6.97866 7.01474 7.06812 7.14395 Alpha virt. eigenvalues -- 7.16735 7.30214 7.33162 23.89452 23.96258 Alpha virt. eigenvalues -- 49.92301 49.95239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.917994 0.244023 -0.100317 0.020248 -0.051168 -0.066192 2 C 0.244023 4.882442 0.223892 -0.020605 0.424830 0.452140 3 O -0.100317 0.223892 8.151256 0.258701 -0.045025 -0.046012 4 H 0.020248 -0.020605 0.258701 0.483478 -0.005292 -0.006612 5 H -0.051168 0.424830 -0.045025 -0.005292 0.634152 -0.058227 6 H -0.066192 0.452140 -0.046012 -0.006612 -0.058227 0.613450 7 O 0.178103 -0.015402 -0.004299 0.000707 0.007832 -0.003565 8 H 0.001872 -0.014501 0.011332 -0.000534 -0.000343 0.000529 9 H 0.436122 -0.060508 0.008826 -0.000669 -0.000855 -0.005131 10 H 0.393283 -0.016517 -0.001982 0.000087 -0.006864 0.009039 7 8 9 10 1 C 0.178103 0.001872 0.436122 0.393283 2 C -0.015402 -0.014501 -0.060508 -0.016517 3 O -0.004299 0.011332 0.008826 -0.001982 4 H 0.000707 -0.000534 -0.000669 0.000087 5 H 0.007832 -0.000343 -0.000855 -0.006864 6 H -0.003565 0.000529 -0.005131 0.009039 7 O 8.104799 0.272628 -0.047445 -0.055238 8 H 0.272628 0.456741 0.008442 -0.008699 9 H -0.047445 0.008442 0.594735 -0.043326 10 H -0.055238 -0.008699 -0.043326 0.626340 Mulliken charges: 1 1 C 0.026031 2 C -0.099793 3 O -0.456371 4 H 0.270492 5 H 0.100961 6 H 0.110581 7 O -0.438120 8 H 0.272533 9 H 0.109808 10 H 0.103878 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.239717 2 C 0.111749 3 O -0.185879 7 O -0.165587 Electronic spatial extent (au): = 308.3809 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2605 Y= 1.1372 Z= 0.0252 Tot= 2.5306 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.1763 YY= -23.2307 ZZ= -26.1798 XY= -0.0043 XZ= 2.8666 YZ= -0.3498 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3140 YY= 1.6316 ZZ= -1.3175 XY= -0.0043 XZ= 2.8666 YZ= -0.3498 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.0048 YYY= -6.7710 ZZZ= -0.0998 XYY= 3.4545 XXY= -0.8402 XXZ= -1.2122 XZZ= -0.3231 YZZ= -0.5990 YYZ= 0.2818 XYZ= -1.9500 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -211.9548 YYYY= -89.8080 ZZZZ= -48.4564 XXXY= 13.6350 XXXZ= 6.3662 YYYX= -4.6888 YYYZ= -0.7289 ZZZX= 1.8085 ZZZY= -0.7243 XXYY= -51.1010 XXZZ= -50.0758 YYZZ= -25.6239 XXYZ= 0.4849 YYXZ= -0.3369 ZZXY= -0.0282 N-N= 1.322974330664D+02 E-N=-8.055549535333D+02 KE= 2.294872887489D+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 0.009395450 0.006465385 -0.002021131 2 6 -0.006373653 -0.000236996 0.000612599 3 8 -0.000352277 -0.000391211 -0.000990208 4 1 0.002104435 -0.000754320 0.000767139 5 1 0.000503965 0.000227563 0.000717388 6 1 0.003987374 0.000368752 -0.000529206 7 8 -0.010235618 -0.009040527 -0.000684125 8 1 -0.001346472 0.002525157 0.002887852 9 1 0.005480673 -0.006927800 -0.004428152 10 1 -0.003163876 0.007763997 0.003667844 ------------------------------------------------------------------- Cartesian Forces: Max 0.010235618 RMS 0.004412387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010834319 RMS 0.003840583 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 --- 0.00620 0.01374 0.01425 0.04777 0.05287 Eigenvalues --- 0.06049 0.06249 0.11113 0.11833 0.13740 Eigenvalues --- 0.14111 0.16000 0.16000 0.22010 0.22093 Eigenvalues --- 0.31250 0.33527 0.33820 0.33866 0.34528 Eigenvalues --- 0.41856 0.42431 0.54685 0.55157 RFO step: Lambda=-4.70308103D-03 EMin= 6.20349907D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05384452 RMS(Int)= 0.00181126 Iteration 2 RMS(Cart)= 0.00190085 RMS(Int)= 0.00072072 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00072072 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85539 0.00058 0.00000 0.00182 0.00182 2.85721 R2 2.68379 -0.00107 0.00000 -0.00250 -0.00250 2.68128 R3 2.07557 -0.00433 0.00000 -0.01262 -0.01262 2.06295 R4 2.06447 0.00351 0.00000 0.01003 0.01003 2.07450 R5 2.69107 0.00158 0.00000 0.00372 0.00372 2.69480 R6 2.07635 0.00016 0.00000 0.00046 0.00046 2.07681 R7 2.08136 -0.00251 0.00000 -0.00739 -0.00739 2.07397 R8 1.81693 0.00069 0.00000 0.00124 0.00124 1.81817 R9 1.82113 -0.00049 0.00000 -0.00090 -0.00090 1.82024 A1 2.00149 -0.00683 0.00000 -0.03173 -0.03257 1.96892 A2 1.86593 0.00851 0.00000 0.03032 0.02831 1.89425 A3 1.92577 -0.00456 0.00000 -0.01184 -0.01200 1.91377 A4 1.93649 -0.00708 0.00000 -0.08872 -0.08889 1.84760 A5 1.84972 0.01083 0.00000 0.09921 0.09992 1.94964 A6 1.88192 -0.00097 0.00000 0.00286 0.00411 1.88604 A7 1.91158 -0.00508 0.00000 -0.02715 -0.02732 1.88425 A8 1.87313 0.00264 0.00000 0.02281 0.02279 1.89592 A9 1.91396 0.00129 0.00000 0.00103 0.00051 1.91446 A10 1.93551 0.00119 0.00000 0.00759 0.00782 1.94333 A11 1.95053 -0.00004 0.00000 -0.01851 -0.01883 1.93170 A12 1.87727 0.00023 0.00000 0.01670 0.01655 1.89382 A13 1.88800 0.00387 0.00000 0.02350 0.02350 1.91149 A14 1.90647 -0.00702 0.00000 -0.04265 -0.04265 1.86382 D1 1.04564 0.00377 0.00000 0.07551 0.07561 1.12125 D2 -3.13502 0.00388 0.00000 0.08273 0.08260 -3.05241 D3 -1.10077 0.00631 0.00000 0.11574 0.11573 -0.98504 D4 -3.08317 -0.00351 0.00000 -0.03710 -0.03708 -3.12025 D5 -0.98065 -0.00340 0.00000 -0.02987 -0.03008 -1.01073 D6 1.05361 -0.00098 0.00000 0.00313 0.00304 1.05665 D7 -1.04120 -0.00222 0.00000 -0.02265 -0.02244 -1.06364 D8 1.06132 -0.00211 0.00000 -0.01543 -0.01544 1.04588 D9 3.09558 0.00031 0.00000 0.01758 0.01768 3.11326 D10 -1.04720 0.00170 0.00000 0.00658 0.00807 -1.03913 D11 3.11985 0.00088 0.00000 0.05794 0.05510 -3.10824 D12 1.08156 -0.00054 0.00000 0.04325 0.04459 1.12615 D13 3.10377 0.00133 0.00000 0.03867 0.03842 -3.14099 D14 1.03967 0.00052 0.00000 0.02293 0.02286 1.06253 D15 -1.05483 -0.00056 0.00000 0.00900 0.00931 -1.04552 Item Value Threshold Converged? Maximum Force 0.010834 0.000450 NO RMS Force 0.003841 0.000300 NO Maximum Displacement 0.153933 0.001800 NO RMS Displacement 0.054129 0.001200 NO Predicted change in Energy=-2.479010D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016363 0.029686 -0.009402 2 6 0 -0.005983 0.009078 1.502263 3 8 0 1.343690 0.027127 1.962262 4 1 0 1.355683 0.013941 2.924230 5 1 0 -0.561344 0.888523 1.857163 6 1 0 -0.522643 -0.893759 1.852184 7 8 0 0.613810 -1.130405 -0.566582 8 1 0 1.515778 -1.167546 -0.230605 9 1 0 -1.013444 0.038160 -0.371557 10 1 0 0.507616 0.947104 -0.358875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511971 0.000000 3 O 2.376818 1.426024 0.000000 4 H 3.224938 1.968795 0.962133 0.000000 5 H 2.134342 1.099001 2.093371 2.361889 0.000000 6 H 2.146807 1.097496 2.084071 2.345488 1.782710 7 O 1.418873 2.441861 2.875354 3.747756 3.366244 8 H 1.931461 2.589021 2.503103 3.372614 3.591745 9 H 1.091665 2.127680 3.317065 4.059011 2.427902 10 H 1.097779 2.146512 2.633070 3.516930 2.461084 6 7 8 9 10 6 H 0.000000 7 O 2.682901 0.000000 8 H 2.927137 0.963228 0.000000 9 H 2.460566 2.012843 2.805452 0.000000 10 H 3.055977 2.090565 2.346186 1.771995 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 0.719357 0.553558 0.287662 2 6 0 -0.685481 0.580647 -0.270686 3 8 0 -1.364794 -0.584987 0.191241 4 1 0 -2.263483 -0.590697 -0.152306 5 1 0 -1.183218 1.497280 0.075501 6 1 0 -0.647264 0.597892 -1.367380 7 8 0 1.483623 -0.538498 -0.198664 8 1 0 1.017766 -1.341038 0.059630 9 1 0 1.241416 1.453616 -0.042613 10 1 0 0.680895 0.565607 1.384700 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8518812 5.3862244 4.5148393 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 132.7330074300 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= 1.11D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385335/Gau-352354.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999915 0.011812 0.002845 0.004770 Ang= 1.50 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) = -230.339809441 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0036 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 -0.004670991 -0.000700804 -0.000411129 2 6 -0.003669006 0.000387817 0.001005251 3 8 0.001975115 0.001143938 -0.000155577 4 1 0.000148634 -0.000777130 -0.000197362 5 1 0.001118950 -0.000162664 0.000525330 6 1 0.000702407 0.000296140 -0.000507082 7 8 0.001864611 0.001609603 -0.000084687 8 1 0.001775776 -0.001782561 0.000450737 9 1 -0.000316580 0.001062466 -0.000453108 10 1 0.001071083 -0.001076805 -0.000172372 ------------------------------------------------------------------- Cartesian Forces: Max 0.004670991 RMS 0.001434945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002818394 RMS 0.001091601 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= -2.18D-03 DEPred=-2.48D-03 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-01 DXNew= 5.0454D-01 7.4112D-01 Trust test= 8.80D-01 RLast= 2.47D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00624 0.01352 0.01411 0.05392 0.05829 Eigenvalues --- 0.05971 0.06229 0.10996 0.11659 0.13109 Eigenvalues --- 0.14101 0.15937 0.17165 0.21060 0.22116 Eigenvalues --- 0.31246 0.33450 0.33811 0.33944 0.34571 Eigenvalues --- 0.41832 0.42571 0.54812 0.55166 RFO step: Lambda=-3.69804035D-04 EMin= 6.24315997D-03 Quartic linear search produced a step of -0.07042. Iteration 1 RMS(Cart)= 0.02177728 RMS(Int)= 0.00035461 Iteration 2 RMS(Cart)= 0.00034070 RMS(Int)= 0.00007126 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85721 0.00065 -0.00013 0.00221 0.00208 2.85929 R2 2.68128 0.00153 0.00018 0.00298 0.00316 2.68444 R3 2.06295 0.00046 0.00089 -0.00060 0.00029 2.06324 R4 2.07450 -0.00037 -0.00071 0.00049 -0.00022 2.07428 R5 2.69480 0.00190 -0.00026 0.00476 0.00450 2.69930 R6 2.07681 -0.00053 -0.00003 -0.00138 -0.00141 2.07540 R7 2.07397 -0.00074 0.00052 -0.00312 -0.00260 2.07136 R8 1.81817 -0.00018 -0.00009 -0.00013 -0.00022 1.81795 R9 1.82024 0.00189 0.00006 0.00308 0.00314 1.82338 A1 1.96892 -0.00140 0.00229 -0.01181 -0.00958 1.95935 A2 1.89425 0.00118 -0.00199 0.01984 0.01801 1.91225 A3 1.91377 0.00015 0.00085 -0.00894 -0.00823 1.90553 A4 1.84760 0.00119 0.00626 0.00370 0.00999 1.85759 A5 1.94964 -0.00076 -0.00704 -0.00337 -0.01064 1.93900 A6 1.88604 -0.00023 -0.00029 0.00259 0.00226 1.88830 A7 1.88425 -0.00245 0.00192 -0.01625 -0.01434 1.86991 A8 1.89592 0.00183 -0.00160 0.01584 0.01423 1.91015 A9 1.91446 -0.00010 -0.00004 -0.00254 -0.00262 1.91184 A10 1.94333 -0.00007 -0.00055 -0.00229 -0.00279 1.94054 A11 1.93170 0.00083 0.00133 -0.00320 -0.00193 1.92977 A12 1.89382 -0.00001 -0.00117 0.00869 0.00750 1.90132 A13 1.91149 0.00025 -0.00165 0.00491 0.00326 1.91475 A14 1.86382 0.00282 0.00300 0.01003 0.01303 1.87685 D1 1.12125 -0.00114 -0.00532 -0.01036 -0.01561 1.10564 D2 -3.05241 -0.00160 -0.00582 -0.01346 -0.01926 -3.07168 D3 -0.98504 -0.00059 -0.00815 0.00492 -0.00320 -0.98823 D4 -3.12025 0.00027 0.00261 -0.00000 0.00265 -3.11760 D5 -1.01073 -0.00019 0.00212 -0.00311 -0.00101 -1.01174 D6 1.05665 0.00082 -0.00021 0.01527 0.01506 1.07171 D7 -1.06364 0.00077 0.00158 0.00957 0.01112 -1.05252 D8 1.04588 0.00031 0.00109 0.00646 0.00747 1.05335 D9 3.11326 0.00132 -0.00125 0.02484 0.02354 3.13679 D10 -1.03913 0.00140 -0.00057 0.04847 0.04774 -0.99139 D11 -3.10824 -0.00002 -0.00388 0.02850 0.02479 -3.08344 D12 1.12615 -0.00006 -0.00314 0.02496 0.02181 1.14796 D13 -3.14099 0.00105 -0.00271 0.04115 0.03846 -3.10254 D14 1.06253 0.00040 -0.00161 0.03330 0.03167 1.09420 D15 -1.04552 -0.00011 -0.00066 0.02600 0.02535 -1.02017 Item Value Threshold Converged? Maximum Force 0.002818 0.000450 NO RMS Force 0.001092 0.000300 NO Maximum Displacement 0.080492 0.001800 NO RMS Displacement 0.021866 0.001200 NO Predicted change in Energy=-1.980309D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005082 0.033129 -0.011858 2 6 0 -0.015866 0.014400 1.500954 3 8 0 1.342869 0.037014 1.941034 4 1 0 1.373614 -0.009342 2.901443 5 1 0 -0.567139 0.889737 1.869802 6 1 0 -0.518420 -0.895265 1.849415 7 8 0 0.626204 -1.122835 -0.555829 8 1 0 1.516729 -1.174688 -0.188010 9 1 0 -1.018537 0.041366 -0.391601 10 1 0 0.504992 0.948392 -0.354271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513073 0.000000 3 O 2.367167 1.428406 0.000000 4 H 3.219007 1.972964 0.962018 0.000000 5 H 2.145195 1.098256 2.092927 2.374689 0.000000 6 H 2.144833 1.096119 2.083731 2.339106 1.785783 7 O 1.420546 2.436373 2.844852 3.708263 3.370193 8 H 1.942918 2.572038 2.455866 3.305032 3.583148 9 H 1.091818 2.141924 3.319253 4.070515 2.457119 10 H 1.097663 2.141377 2.607888 3.503061 2.469698 6 7 8 9 10 6 H 0.000000 7 O 2.673416 0.000000 8 H 2.893270 0.964891 0.000000 9 H 2.479828 2.021759 2.819186 0.000000 10 H 3.050029 2.084539 2.357695 1.773480 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 0.720666 0.561632 0.284540 2 6 0 -0.685556 0.589328 -0.273279 3 8 0 -1.348607 -0.584724 0.198217 4 1 0 -2.238818 -0.622341 -0.164537 5 1 0 -1.197011 1.498738 0.069581 6 1 0 -0.645406 0.595269 -1.368646 7 8 0 1.468534 -0.546385 -0.196026 8 1 0 0.979895 -1.347046 0.030220 9 1 0 1.257627 1.457716 -0.032908 10 1 0 0.673634 0.560779 1.381195 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6351371 5.4739065 4.5592272 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 132.9076172963 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= 1.13D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385335/Gau-352354.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000656 -0.000592 0.000463 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) = -230.340066408 A.U. after 9 cycles NFock= 9 Conv=0.32D-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 -0.000341442 -0.000239029 -0.000070762 2 6 -0.002061030 -0.000116731 0.000180335 3 8 0.001466559 0.001093785 0.000093838 4 1 -0.000169277 -0.000717995 -0.000074877 5 1 0.000640736 -0.000191730 0.000019669 6 1 -0.000021549 0.000095600 0.000180626 7 8 0.000419126 0.000404945 -0.000692604 8 1 -0.000242267 0.000060225 0.000613887 9 1 0.000087873 0.000040981 0.000108182 10 1 0.000221271 -0.000430053 -0.000358294 ------------------------------------------------------------------- Cartesian Forces: Max 0.002061030 RMS 0.000591898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001245469 RMS 0.000377273 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= -2.57D-04 DEPred=-1.98D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 9.75D-02 DXNew= 8.4853D-01 2.9249D-01 Trust test= 1.30D+00 RLast= 9.75D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00627 0.00890 0.01409 0.05434 0.05604 Eigenvalues --- 0.05932 0.06111 0.10908 0.11539 0.13127 Eigenvalues --- 0.14417 0.16048 0.18593 0.21110 0.22070 Eigenvalues --- 0.31170 0.33462 0.33821 0.34002 0.34556 Eigenvalues --- 0.41144 0.43217 0.55148 0.55289 RFO step: Lambda=-9.69160520D-05 EMin= 6.26771977D-03 Quartic linear search produced a step of 0.41058. Iteration 1 RMS(Cart)= 0.02110001 RMS(Int)= 0.00046546 Iteration 2 RMS(Cart)= 0.00040980 RMS(Int)= 0.00004158 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00004158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85929 0.00040 0.00086 0.00158 0.00244 2.86173 R2 2.68444 -0.00027 0.00130 -0.00155 -0.00025 2.68419 R3 2.06324 -0.00012 0.00012 -0.00113 -0.00101 2.06222 R4 2.07428 -0.00015 -0.00009 -0.00011 -0.00020 2.07408 R5 2.69930 0.00125 0.00185 0.00372 0.00557 2.70487 R6 2.07540 -0.00047 -0.00058 -0.00174 -0.00232 2.07308 R7 2.07136 -0.00001 -0.00107 0.00003 -0.00104 2.07033 R8 1.81795 -0.00005 -0.00009 -0.00003 -0.00012 1.81784 R9 1.82338 0.00001 0.00129 -0.00053 0.00076 1.82414 A1 1.95935 -0.00026 -0.00393 -0.00231 -0.00632 1.95303 A2 1.91225 0.00014 0.00739 0.00248 0.00988 1.92213 A3 1.90553 0.00034 -0.00338 0.00221 -0.00128 1.90425 A4 1.85759 0.00025 0.00410 -0.00109 0.00303 1.86063 A5 1.93900 -0.00043 -0.00437 -0.00258 -0.00706 1.93194 A6 1.88830 -0.00004 0.00093 0.00141 0.00236 1.89065 A7 1.86991 -0.00069 -0.00589 -0.00412 -0.01002 1.85989 A8 1.91015 0.00057 0.00584 0.00428 0.01010 1.92024 A9 1.91184 0.00012 -0.00108 0.00181 0.00067 1.91251 A10 1.94054 -0.00016 -0.00114 -0.00349 -0.00457 1.93597 A11 1.92977 0.00024 -0.00079 0.00029 -0.00054 1.92923 A12 1.90132 -0.00008 0.00308 0.00128 0.00431 1.90563 A13 1.91475 -0.00035 0.00134 -0.00259 -0.00125 1.91350 A14 1.87685 -0.00075 0.00535 -0.01083 -0.00548 1.87137 D1 1.10564 -0.00019 -0.00641 -0.00325 -0.00960 1.09605 D2 -3.07168 -0.00046 -0.00791 -0.00746 -0.01537 -3.08705 D3 -0.98823 -0.00013 -0.00131 -0.00220 -0.00348 -0.99171 D4 -3.11760 0.00006 0.00109 -0.00443 -0.00331 -3.12091 D5 -1.01174 -0.00021 -0.00041 -0.00863 -0.00909 -1.02082 D6 1.07171 0.00011 0.00618 -0.00337 0.00281 1.07452 D7 -1.05252 0.00029 0.00457 0.00005 0.00463 -1.04789 D8 1.05335 0.00002 0.00307 -0.00416 -0.00115 1.05220 D9 3.13679 0.00034 0.00966 0.00110 0.01075 -3.13564 D10 -0.99139 0.00038 0.01960 0.02629 0.04584 -0.94555 D11 -3.08344 0.00020 0.01018 0.02528 0.03545 -3.04799 D12 1.14796 0.00032 0.00895 0.02561 0.03462 1.18258 D13 -3.10254 0.00051 0.01579 0.03754 0.05334 -3.04920 D14 1.09420 0.00033 0.01300 0.03689 0.04986 1.14405 D15 -1.02017 0.00038 0.01041 0.03741 0.04784 -0.97232 Item Value Threshold Converged? Maximum Force 0.001245 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.084038 0.001800 NO RMS Displacement 0.021163 0.001200 NO Predicted change in Energy=-7.589830D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001405 0.036004 -0.015443 2 6 0 -0.021744 0.020072 1.498701 3 8 0 1.344194 0.049311 1.925470 4 1 0 1.386028 -0.043028 2.882070 5 1 0 -0.568889 0.892773 1.876187 6 1 0 -0.514582 -0.893285 1.849649 7 8 0 0.636727 -1.115442 -0.548865 8 1 0 1.511020 -1.171231 -0.143539 9 1 0 -1.020879 0.036098 -0.404761 10 1 0 0.499057 0.950636 -0.358388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514365 0.000000 3 O 2.361770 1.431354 0.000000 4 H 3.213534 1.974718 0.961957 0.000000 5 H 2.152756 1.097028 2.091350 2.389399 0.000000 6 H 2.146042 1.095571 2.085494 2.324037 1.787080 7 O 1.420414 2.432180 2.824800 3.671899 3.371545 8 H 1.939395 2.542739 2.407977 3.231528 3.558852 9 H 1.091282 2.149813 3.320199 4.074644 2.478086 10 H 1.097555 2.141486 2.596661 3.503521 2.477334 6 7 8 9 10 6 H 0.000000 7 O 2.669782 0.000000 8 H 2.855366 0.965293 0.000000 9 H 2.490473 2.023479 2.817161 0.000000 10 H 3.050072 2.079402 2.360625 1.774469 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 0.723750 0.565277 0.282063 2 6 0 -0.684278 0.596551 -0.274515 3 8 0 -1.339263 -0.581957 0.205991 4 1 0 -2.213735 -0.649633 -0.189080 5 1 0 -1.203411 1.500384 0.067624 6 1 0 -0.646338 0.595836 -1.369428 7 8 0 1.456921 -0.554232 -0.194106 8 1 0 0.936652 -1.342449 0.005459 9 1 0 1.272183 1.454388 -0.033531 10 1 0 0.676557 0.560026 1.378590 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4976129 5.5350224 4.5919752 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 133.0596945097 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= 1.14D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385335/Gau-352354.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000659 -0.000675 0.001214 Ang= 0.18 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) = -230.340162942 A.U. after 9 cycles NFock= 9 Conv=0.46D-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 0.000641775 -0.000005324 0.000144244 2 6 -0.000178389 -0.000201257 -0.000576219 3 8 0.000415258 0.000687352 0.000322826 4 1 -0.000084138 -0.000599642 0.000039355 5 1 0.000006916 0.000095558 -0.000242586 6 1 -0.000217571 0.000076735 0.000309613 7 8 0.000189256 -0.000187587 -0.000489211 8 1 -0.000239326 0.000047968 0.000229433 9 1 -0.000223813 -0.000005399 0.000407286 10 1 -0.000309969 0.000091596 -0.000144741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000687352 RMS 0.000312808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000617499 RMS 0.000238323 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= -9.65D-05 DEPred=-7.59D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 8.4853D-01 3.4571D-01 Trust test= 1.27D+00 RLast= 1.15D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00459 0.00657 0.01434 0.05662 0.05910 Eigenvalues --- 0.06042 0.06674 0.10897 0.11810 0.13725 Eigenvalues --- 0.14659 0.16077 0.18424 0.22043 0.24586 Eigenvalues --- 0.31352 0.33598 0.33804 0.33987 0.34560 Eigenvalues --- 0.40676 0.43213 0.55147 0.55439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-6.84412509D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.93616 -0.93616 Iteration 1 RMS(Cart)= 0.01732652 RMS(Int)= 0.00038281 Iteration 2 RMS(Cart)= 0.00033743 RMS(Int)= 0.00002012 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86173 -0.00015 0.00228 -0.00168 0.00060 2.86234 R2 2.68419 0.00019 -0.00023 0.00146 0.00123 2.68542 R3 2.06222 0.00006 -0.00095 0.00077 -0.00018 2.06205 R4 2.07408 -0.00002 -0.00019 0.00017 -0.00002 2.07406 R5 2.70487 0.00043 0.00521 -0.00112 0.00409 2.70896 R6 2.07308 -0.00001 -0.00217 0.00113 -0.00104 2.07204 R7 2.07033 0.00013 -0.00097 0.00046 -0.00051 2.06982 R8 1.81784 0.00009 -0.00011 0.00027 0.00016 1.81800 R9 1.82414 -0.00012 0.00071 -0.00006 0.00065 1.82479 A1 1.95303 0.00029 -0.00592 0.00355 -0.00239 1.95063 A2 1.92213 -0.00057 0.00925 -0.00857 0.00068 1.92282 A3 1.90425 0.00013 -0.00120 0.00093 -0.00032 1.90393 A4 1.86063 0.00015 0.00284 -0.00020 0.00266 1.86329 A5 1.93194 -0.00005 -0.00661 0.00612 -0.00053 1.93141 A6 1.89065 0.00004 0.00220 -0.00217 0.00003 1.89068 A7 1.85989 0.00062 -0.00938 0.00692 -0.00246 1.85743 A8 1.92024 -0.00031 0.00945 -0.00553 0.00390 1.92415 A9 1.91251 0.00002 0.00063 -0.00015 0.00043 1.91294 A10 1.93597 -0.00010 -0.00428 0.00239 -0.00185 1.93412 A11 1.92923 -0.00023 -0.00051 -0.00098 -0.00151 1.92772 A12 1.90563 0.00000 0.00404 -0.00255 0.00145 1.90708 A13 1.91350 -0.00022 -0.00117 0.00017 -0.00100 1.91250 A14 1.87137 -0.00038 -0.00513 0.00283 -0.00230 1.86907 D1 1.09605 0.00004 -0.00899 -0.00247 -0.01144 1.08461 D2 -3.08705 0.00012 -0.01439 0.00145 -0.01296 -3.10001 D3 -0.99171 -0.00006 -0.00325 -0.00522 -0.00846 -1.00017 D4 -3.12091 0.00003 -0.00310 -0.00609 -0.00918 -3.13009 D5 -1.02082 0.00011 -0.00851 -0.00216 -0.01070 -1.03153 D6 1.07452 -0.00007 0.00263 -0.00883 -0.00620 1.06832 D7 -1.04789 -0.00019 0.00433 -0.01328 -0.00894 -1.05683 D8 1.05220 -0.00011 -0.00107 -0.00936 -0.01046 1.04174 D9 -3.13564 -0.00028 0.01006 -0.01603 -0.00596 3.14158 D10 -0.94555 -0.00012 0.04291 -0.01012 0.03276 -0.91279 D11 -3.04799 0.00032 0.03318 -0.00156 0.03162 -3.01638 D12 1.18258 0.00021 0.03241 -0.00212 0.03032 1.21290 D13 -3.04920 0.00023 0.04993 0.00601 0.05595 -2.99325 D14 1.14405 0.00028 0.04667 0.00712 0.05378 1.19783 D15 -0.97232 0.00049 0.04479 0.00940 0.05420 -0.91812 Item Value Threshold Converged? Maximum Force 0.000617 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.069101 0.001800 NO RMS Displacement 0.017355 0.001200 NO Predicted change in Energy=-3.465870D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004560 0.037341 -0.018322 2 6 0 -0.023820 0.027440 1.496207 3 8 0 1.345515 0.059155 1.919160 4 1 0 1.392528 -0.079595 2.869982 5 1 0 -0.568803 0.900475 1.874450 6 1 0 -0.513053 -0.885841 1.851534 7 8 0 0.647829 -1.110256 -0.544470 8 1 0 1.510680 -1.168116 -0.114823 9 1 0 -1.023874 0.025980 -0.407634 10 1 0 0.487085 0.955326 -0.365006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514683 0.000000 3 O 2.361570 1.433518 0.000000 4 H 3.210581 1.976046 0.962042 0.000000 5 H 2.155448 1.096478 2.091514 2.407995 0.000000 6 H 2.146437 1.095303 2.086112 2.306189 1.787332 7 O 1.421064 2.431014 2.814918 3.643532 3.372597 8 H 1.938658 2.525760 2.381294 3.179293 3.544084 9 H 1.091189 2.150516 3.321004 4.073439 2.485907 10 H 1.097543 2.141520 2.599508 3.515116 2.476504 6 7 8 9 10 6 H 0.000000 7 O 2.671862 0.000000 8 H 2.835795 0.965638 0.000000 9 H 2.489216 2.025919 2.817014 0.000000 10 H 3.050118 2.079586 2.370516 1.774400 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 0.727005 0.568343 0.277917 2 6 0 -0.683449 0.601163 -0.273272 3 8 0 -1.335868 -0.579372 0.212175 4 1 0 -2.191781 -0.674177 -0.216717 5 1 0 -1.204018 1.503125 0.069856 6 1 0 -0.650341 0.597380 -1.368068 7 8 0 1.449920 -0.561529 -0.191344 8 1 0 0.909826 -1.340512 -0.007116 9 1 0 1.278611 1.451973 -0.047079 10 1 0 0.683947 0.572383 1.374608 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3945628 5.5689066 4.6046595 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 133.1010302508 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= 1.16D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385335/Gau-352354.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.001519 -0.000603 0.000965 Ang= 0.22 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) = -230.340212370 A.U. after 9 cycles NFock= 9 Conv=0.35D-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 0.001030743 -0.000130043 0.000309397 2 6 0.000985494 -0.000546273 -0.000503003 3 8 -0.000411122 0.000504616 0.000269529 4 1 -0.000083414 -0.000406871 -0.000032116 5 1 -0.000196438 0.000228908 -0.000286609 6 1 -0.000308801 0.000079684 0.000309095 7 8 -0.000218771 0.000054693 -0.000193978 8 1 -0.000313211 0.000232474 0.000018891 9 1 -0.000219782 -0.000104842 0.000300049 10 1 -0.000264699 0.000087654 -0.000191255 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030743 RMS 0.000376056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000916662 RMS 0.000304483 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= -4.94D-05 DEPred=-3.47D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 8.4853D-01 3.4013D-01 Trust test= 1.43D+00 RLast= 1.13D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00272 0.00655 0.01469 0.05714 0.05898 Eigenvalues --- 0.06053 0.06996 0.10927 0.11787 0.13925 Eigenvalues --- 0.14321 0.16023 0.18363 0.22089 0.25145 Eigenvalues --- 0.31476 0.33579 0.33963 0.34041 0.34597 Eigenvalues --- 0.42121 0.44769 0.55174 0.55606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-5.09101364D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.32409 -1.62783 0.30374 Iteration 1 RMS(Cart)= 0.01647865 RMS(Int)= 0.00041065 Iteration 2 RMS(Cart)= 0.00037474 RMS(Int)= 0.00000693 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86234 -0.00024 0.00006 -0.00036 -0.00031 2.86203 R2 2.68542 -0.00041 0.00170 -0.00243 -0.00073 2.68469 R3 2.06205 0.00010 0.00007 0.00034 0.00042 2.06247 R4 2.07406 0.00002 0.00003 -0.00006 -0.00003 2.07402 R5 2.70896 -0.00040 0.00372 -0.00234 0.00138 2.71033 R6 2.07204 0.00018 -0.00067 0.00063 -0.00004 2.07200 R7 2.06982 0.00017 -0.00036 0.00033 -0.00003 2.06979 R8 1.81800 0.00002 0.00025 -0.00021 0.00003 1.81803 R9 1.82479 -0.00029 0.00063 -0.00048 0.00015 1.82494 A1 1.95063 0.00052 -0.00125 0.00220 0.00096 1.95160 A2 1.92282 -0.00061 -0.00210 -0.00190 -0.00399 1.91882 A3 1.90393 0.00019 -0.00004 0.00310 0.00308 1.90701 A4 1.86329 -0.00005 0.00260 -0.00156 0.00104 1.86433 A5 1.93141 -0.00013 0.00144 -0.00202 -0.00057 1.93084 A6 1.89068 0.00005 -0.00068 -0.00003 -0.00071 1.88997 A7 1.85743 0.00092 -0.00021 0.00302 0.00281 1.86024 A8 1.92415 -0.00059 0.00210 -0.00388 -0.00177 1.92238 A9 1.91294 0.00003 0.00037 0.00139 0.00177 1.91471 A10 1.93412 -0.00011 -0.00106 -0.00092 -0.00200 1.93212 A11 1.92772 -0.00027 -0.00183 0.00185 0.00002 1.92774 A12 1.90708 0.00003 0.00061 -0.00136 -0.00074 1.90634 A13 1.91250 -0.00020 -0.00095 -0.00105 -0.00200 1.91051 A14 1.86907 -0.00049 -0.00138 -0.00231 -0.00369 1.86538 D1 1.08461 0.00016 -0.01223 0.00342 -0.00881 1.07580 D2 -3.10001 0.00025 -0.01249 0.00197 -0.01051 -3.11052 D3 -1.00017 -0.00007 -0.01014 -0.00126 -0.01141 -1.01158 D4 -3.13009 0.00003 -0.01115 0.00164 -0.00951 -3.13960 D5 -1.03153 0.00013 -0.01141 0.00019 -0.01121 -1.04274 D6 1.06832 -0.00019 -0.00906 -0.00305 -0.01211 1.05620 D7 -1.05683 -0.00015 -0.01324 0.00236 -0.01088 -1.06771 D8 1.04174 -0.00006 -0.01350 0.00090 -0.01259 1.02915 D9 3.14158 -0.00038 -0.01115 -0.00233 -0.01349 3.12809 D10 -0.91279 -0.00032 0.02946 -0.00863 0.02084 -0.89195 D11 -3.01638 0.00015 0.03110 -0.00660 0.02450 -2.99188 D12 1.21290 0.00019 0.02963 -0.00457 0.02505 1.23795 D13 -2.99325 0.00002 0.05789 0.00197 0.05985 -2.93339 D14 1.19783 0.00023 0.05606 0.00533 0.06140 1.25922 D15 -0.91812 0.00045 0.05723 0.00641 0.06364 -0.85448 Item Value Threshold Converged? Maximum Force 0.000917 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.072892 0.001800 NO RMS Displacement 0.016472 0.001200 NO Predicted change in Energy=-2.454874D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005373 0.037179 -0.019963 2 6 0 -0.023008 0.034539 1.494453 3 8 0 1.346254 0.069503 1.919851 4 1 0 1.394060 -0.118167 2.862217 5 1 0 -0.567209 0.910363 1.867269 6 1 0 -0.513112 -0.875618 1.856484 7 8 0 0.657188 -1.105850 -0.542291 8 1 0 1.512788 -1.161456 -0.097918 9 1 0 -1.026650 0.013241 -0.404143 10 1 0 0.474589 0.958176 -0.374881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514521 0.000000 3 O 2.364491 1.434247 0.000000 4 H 3.207726 1.975394 0.962060 0.000000 5 H 2.154009 1.096455 2.090730 2.427833 0.000000 6 H 2.147569 1.095287 2.086747 2.285288 1.786833 7 O 1.420679 2.431354 2.813968 3.620660 3.371979 8 H 1.935876 2.514899 2.369470 3.140851 3.532815 9 H 1.091410 2.147654 3.321865 4.067704 2.485001 10 H 1.097527 2.143622 2.610619 3.533093 2.472825 6 7 8 9 10 6 H 0.000000 7 O 2.678942 0.000000 8 H 2.829428 0.965718 0.000000 9 H 2.482786 2.026514 2.814682 0.000000 10 H 3.052432 2.078839 2.376427 1.774113 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 0.730172 0.569368 0.273341 2 6 0 -0.682900 0.603204 -0.270584 3 8 0 -1.337651 -0.575960 0.217207 4 1 0 -2.171045 -0.695684 -0.248281 5 1 0 -1.199820 1.505509 0.077057 6 1 0 -0.657267 0.601498 -1.365570 7 8 0 1.446836 -0.566857 -0.188953 8 1 0 0.894142 -1.338498 -0.010873 9 1 0 1.280466 1.449018 -0.065138 10 1 0 0.696416 0.585263 1.370233 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3539455 5.5779567 4.6044559 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 133.1049937355 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= 1.18D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385335/Gau-352354.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001348 -0.000540 0.000851 Ang= 0.19 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) = -230.340251329 A.U. after 8 cycles NFock= 8 Conv=0.99D-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 0.000496174 -0.000181490 0.000102871 2 6 0.001191645 -0.000233696 -0.000195825 3 8 -0.000724314 0.000147654 0.000096969 4 1 0.000028582 -0.000170290 -0.000060706 5 1 -0.000275093 0.000170408 -0.000167765 6 1 -0.000180739 0.000061723 0.000102611 7 8 -0.000173030 -0.000032645 0.000159907 8 1 -0.000101498 0.000110574 -0.000178633 9 1 -0.000103681 -0.000013603 0.000112040 10 1 -0.000158046 0.000141365 0.000028532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191645 RMS 0.000302884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000653322 RMS 0.000199820 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.90D-05 DEPred=-2.45D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 8.4853D-01 3.5838D-01 Trust test= 1.59D+00 RLast= 1.19D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00236 0.00653 0.01497 0.05563 0.05932 Eigenvalues --- 0.06038 0.06191 0.10999 0.11765 0.13018 Eigenvalues --- 0.14439 0.16065 0.18631 0.21139 0.22215 Eigenvalues --- 0.31326 0.33483 0.33942 0.34032 0.34596 Eigenvalues --- 0.42898 0.43900 0.55185 0.55224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.85569336D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.94622 -1.38491 0.26628 0.17241 Iteration 1 RMS(Cart)= 0.00804670 RMS(Int)= 0.00007728 Iteration 2 RMS(Cart)= 0.00007365 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86203 -0.00022 -0.00098 -0.00015 -0.00112 2.86091 R2 2.68469 -0.00019 -0.00118 0.00041 -0.00078 2.68392 R3 2.06247 0.00006 0.00065 -0.00017 0.00048 2.06295 R4 2.07402 0.00004 0.00002 0.00008 0.00010 2.07412 R5 2.71033 -0.00065 -0.00145 -0.00075 -0.00220 2.70814 R6 2.07200 0.00022 0.00082 0.00016 0.00097 2.07297 R7 2.06979 0.00006 0.00037 -0.00020 0.00017 2.06996 R8 1.81803 -0.00002 -0.00002 -0.00011 -0.00012 1.81791 R9 1.82494 -0.00018 -0.00027 -0.00004 -0.00031 1.82463 A1 1.95160 0.00030 0.00305 -0.00053 0.00252 1.95411 A2 1.91882 -0.00030 -0.00578 0.00110 -0.00468 1.91414 A3 1.90701 -0.00003 0.00328 -0.00202 0.00126 1.90826 A4 1.86433 -0.00005 -0.00071 0.00075 0.00004 1.86437 A5 1.93084 0.00004 0.00091 0.00091 0.00181 1.93265 A6 1.88997 0.00003 -0.00109 -0.00011 -0.00119 1.88878 A7 1.86024 0.00053 0.00547 -0.00098 0.00448 1.86472 A8 1.92238 -0.00038 -0.00513 0.00085 -0.00427 1.91811 A9 1.91471 -0.00005 0.00137 -0.00131 0.00005 1.91476 A10 1.93212 0.00002 -0.00029 0.00146 0.00117 1.93330 A11 1.92774 -0.00013 0.00077 0.00004 0.00080 1.92854 A12 1.90634 0.00002 -0.00208 -0.00008 -0.00215 1.90420 A13 1.91051 0.00003 -0.00123 0.00119 -0.00004 1.91047 A14 1.86538 -0.00004 -0.00154 0.00160 0.00006 1.86544 D1 1.07580 0.00009 -0.00166 -0.00059 -0.00225 1.07355 D2 -3.11052 0.00022 -0.00161 0.00105 -0.00056 -3.11108 D3 -1.01158 -0.00003 -0.00649 0.00065 -0.00585 -1.01743 D4 -3.13960 0.00001 -0.00440 0.00073 -0.00367 3.13992 D5 -1.04274 0.00014 -0.00435 0.00237 -0.00198 -1.04471 D6 1.05620 -0.00011 -0.00923 0.00197 -0.00726 1.04894 D7 -1.06771 -0.00014 -0.00718 0.00003 -0.00715 -1.07486 D8 1.02915 -0.00001 -0.00712 0.00167 -0.00546 1.02369 D9 3.12809 -0.00026 -0.01200 0.00127 -0.01075 3.11735 D10 -0.89195 -0.00023 -0.00256 -0.00415 -0.00671 -0.89865 D11 -2.99188 0.00000 0.00320 -0.00567 -0.00247 -2.99434 D12 1.23795 -0.00003 0.00443 -0.00646 -0.00204 1.23591 D13 -2.93339 -0.00000 0.02289 0.00400 0.02688 -2.90651 D14 1.25922 0.00013 0.02591 0.00275 0.02866 1.28789 D15 -0.85448 0.00018 0.02819 0.00186 0.03005 -0.82443 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.031235 0.001800 NO RMS Displacement 0.008026 0.001200 NO Predicted change in Energy=-7.665343D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004213 0.035581 -0.019371 2 6 0 -0.020923 0.038079 1.494461 3 8 0 1.345593 0.073655 1.924690 4 1 0 1.391820 -0.134696 2.862713 5 1 0 -0.566943 0.916318 1.860386 6 1 0 -0.514610 -0.868877 1.859913 7 8 0 0.659148 -1.106619 -0.541377 8 1 0 1.518040 -1.156755 -0.103098 9 1 0 -1.027664 0.007103 -0.398143 10 1 0 0.469281 0.958119 -0.379096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513927 0.000000 3 O 2.367024 1.433084 0.000000 4 H 3.206916 1.974287 0.961995 0.000000 5 H 2.150779 1.096970 2.090935 2.438451 0.000000 6 H 2.147151 1.095377 2.086365 2.275765 1.785962 7 O 1.420268 2.432585 2.818819 3.615145 3.371059 8 H 1.935440 2.519570 2.378145 3.139518 3.535542 9 H 1.091665 2.143931 3.321496 4.062905 2.477881 10 H 1.097577 2.144060 2.618708 3.543254 2.467953 6 7 8 9 10 6 H 0.000000 7 O 2.683360 0.000000 8 H 2.840414 0.965555 0.000000 9 H 2.475759 2.026383 2.814645 0.000000 10 H 3.052723 2.079791 2.376712 1.773596 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 0.730771 0.568917 0.271228 2 6 0 -0.683360 0.602139 -0.268314 3 8 0 -1.341091 -0.574488 0.218170 4 1 0 -2.163563 -0.704300 -0.263621 5 1 0 -1.195402 1.506901 0.081774 6 1 0 -0.660929 0.603962 -1.363459 7 8 0 1.448206 -0.567283 -0.188659 8 1 0 0.899812 -1.339703 -0.001767 9 1 0 1.276847 1.448622 -0.074678 10 1 0 0.701850 0.592352 1.368174 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3717066 5.5672392 4.5964929 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 133.0828920188 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= 1.19D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385335/Gau-352354.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000584 -0.000091 -0.000007 Ang= 0.07 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) = -230.340264791 A.U. after 8 cycles NFock= 8 Conv=0.60D-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 -0.000012897 -0.000087497 -0.000093699 2 6 0.000344628 -0.000093071 0.000134116 3 8 -0.000300752 0.000127432 -0.000029393 4 1 0.000038640 -0.000067341 -0.000036700 5 1 -0.000031941 0.000026119 -0.000000428 6 1 -0.000030414 0.000009159 0.000021730 7 8 -0.000111440 0.000012557 0.000135678 8 1 0.000010581 0.000041307 -0.000075290 9 1 0.000050388 0.000009975 -0.000078064 10 1 0.000043207 0.000021362 0.000022050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344628 RMS 0.000104904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267604 RMS 0.000059171 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= -1.35D-05 DEPred=-7.67D-06 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 5.38D-02 DXNew= 8.4853D-01 1.6145D-01 Trust test= 1.76D+00 RLast= 5.38D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00216 0.00665 0.01144 0.05358 0.05825 Eigenvalues --- 0.05951 0.06100 0.10924 0.11883 0.13321 Eigenvalues --- 0.14697 0.16169 0.18647 0.21151 0.22159 Eigenvalues --- 0.31353 0.33436 0.33859 0.34009 0.34569 Eigenvalues --- 0.40827 0.43662 0.55160 0.55316 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-2.81630589D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24913 0.27263 -1.25725 1.02444 -0.28895 Iteration 1 RMS(Cart)= 0.00302396 RMS(Int)= 0.00002620 Iteration 2 RMS(Cart)= 0.00002397 RMS(Int)= 0.00000909 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86091 0.00009 -0.00018 0.00033 0.00015 2.86106 R2 2.68392 -0.00011 -0.00155 0.00129 -0.00026 2.68366 R3 2.06295 -0.00002 0.00017 -0.00018 -0.00000 2.06294 R4 2.07412 0.00003 -0.00003 0.00013 0.00010 2.07422 R5 2.70814 -0.00027 -0.00123 0.00043 -0.00080 2.70734 R6 2.07297 0.00004 0.00031 -0.00011 0.00020 2.07317 R7 2.06996 0.00001 0.00010 -0.00007 0.00003 2.06999 R8 1.81791 -0.00002 -0.00016 0.00010 -0.00006 1.81784 R9 1.82463 -0.00003 -0.00026 0.00018 -0.00007 1.82456 A1 1.95411 -0.00002 0.00106 -0.00095 0.00011 1.95422 A2 1.91414 0.00008 -0.00090 0.00079 -0.00010 1.91405 A3 1.90826 -0.00002 0.00179 -0.00193 -0.00017 1.90810 A4 1.86437 -0.00005 -0.00053 0.00059 0.00007 1.86445 A5 1.93265 0.00003 -0.00150 0.00187 0.00035 1.93300 A6 1.88878 -0.00001 -0.00000 -0.00028 -0.00028 1.88850 A7 1.86472 -0.00002 0.00150 -0.00103 0.00046 1.86518 A8 1.91811 0.00001 -0.00194 0.00155 -0.00039 1.91771 A9 1.91476 0.00000 0.00081 -0.00087 -0.00008 1.91468 A10 1.93330 -0.00001 -0.00071 0.00074 0.00005 1.93334 A11 1.92854 0.00003 0.00116 -0.00063 0.00052 1.92906 A12 1.90420 -0.00001 -0.00074 0.00022 -0.00053 1.90366 A13 1.91047 0.00006 -0.00068 0.00107 0.00039 1.91086 A14 1.86544 0.00001 -0.00180 0.00187 0.00007 1.86550 D1 1.07355 0.00004 0.00048 0.00090 0.00139 1.07494 D2 -3.11108 0.00002 -0.00054 0.00204 0.00150 -3.10958 D3 -1.01743 0.00001 -0.00220 0.00274 0.00055 -1.01688 D4 3.13992 0.00002 -0.00008 0.00156 0.00149 3.14140 D5 -1.04471 0.00000 -0.00110 0.00270 0.00159 -1.04312 D6 1.04894 -0.00001 -0.00276 0.00340 0.00064 1.04958 D7 -1.07486 0.00004 0.00045 0.00054 0.00099 -1.07387 D8 1.02369 0.00002 -0.00057 0.00168 0.00110 1.02479 D9 3.11735 0.00001 -0.00223 0.00237 0.00014 3.11749 D10 -0.89865 -0.00002 -0.00165 -0.00053 -0.00219 -0.90085 D11 -2.99434 -0.00008 -0.00084 -0.00133 -0.00218 -2.99652 D12 1.23591 -0.00005 0.00026 -0.00235 -0.00208 1.23383 D13 -2.90651 0.00004 0.01218 0.00244 0.01462 -2.89189 D14 1.28789 0.00005 0.01403 0.00077 0.01479 1.30268 D15 -0.82443 0.00005 0.01465 0.00043 0.01509 -0.80934 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.013841 0.001800 NO RMS Displacement 0.003024 0.001200 NO Predicted change in Energy=-1.343388D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004143 0.035240 -0.019231 2 6 0 -0.020953 0.039610 1.494676 3 8 0 1.344878 0.077896 1.925444 4 1 0 1.392628 -0.142020 2.860712 5 1 0 -0.568619 0.917584 1.859092 6 1 0 -0.514000 -0.867300 1.861148 7 8 0 0.659395 -1.107312 -0.539870 8 1 0 1.519083 -1.155680 -0.103041 9 1 0 -1.027601 0.006177 -0.397933 10 1 0 0.468859 0.957715 -0.379918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514006 0.000000 3 O 2.367158 1.432662 0.000000 4 H 3.205692 1.974147 0.961962 0.000000 5 H 2.150641 1.097076 2.090681 2.443868 0.000000 6 H 2.147173 1.095391 2.086374 2.271649 1.785721 7 O 1.420131 2.432628 2.819996 3.610177 3.370940 8 H 1.935338 2.520541 2.380505 3.134857 3.536507 9 H 1.091662 2.143927 3.321427 4.061802 2.476991 10 H 1.097628 2.144046 2.618431 3.544637 2.468022 6 7 8 9 10 6 H 0.000000 7 O 2.683160 0.000000 8 H 2.841588 0.965517 0.000000 9 H 2.475923 2.026317 2.814689 0.000000 10 H 3.052714 2.079958 2.376145 1.773455 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 0.730806 0.568759 0.270980 2 6 0 -0.683483 0.601833 -0.268376 3 8 0 -1.341988 -0.573301 0.219427 4 1 0 -2.158090 -0.710716 -0.270946 5 1 0 -1.194729 1.507567 0.080691 6 1 0 -0.661145 0.602975 -1.363539 7 8 0 1.448301 -0.567286 -0.188775 8 1 0 0.900986 -1.339951 0.000061 9 1 0 1.276655 1.448544 -0.075075 10 1 0 0.701883 0.592732 1.367965 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3746921 5.5651541 4.5962269 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 133.0839888302 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= 1.19D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385335/Gau-352354.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000270 0.000048 -0.000023 Ang= 0.03 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) = -230.340266660 A.U. after 7 cycles NFock= 7 Conv=0.71D-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 -0.000063018 -0.000018073 -0.000039997 2 6 0.000058655 -0.000043541 0.000071810 3 8 -0.000075680 0.000057753 0.000001264 4 1 0.000012544 -0.000017783 -0.000014026 5 1 0.000011412 0.000002072 0.000015476 6 1 0.000013605 0.000003588 0.000000643 7 8 -0.000095428 -0.000012979 0.000077971 8 1 0.000033510 0.000046430 -0.000047724 9 1 0.000045734 -0.000003900 -0.000080962 10 1 0.000058666 -0.000013567 0.000015545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095428 RMS 0.000044773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088286 RMS 0.000032692 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= -1.87D-06 DEPred=-1.34D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 8.4853D-01 7.8699D-02 Trust test= 1.39D+00 RLast= 2.62D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00507 0.00862 0.05618 0.05861 Eigenvalues --- 0.06088 0.06244 0.10944 0.11994 0.13438 Eigenvalues --- 0.14290 0.15980 0.18622 0.21471 0.22163 Eigenvalues --- 0.31371 0.33519 0.33781 0.34026 0.34559 Eigenvalues --- 0.39841 0.43789 0.55161 0.55428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-1.58430418D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.20997 -1.08143 -0.29447 -0.04106 0.33950 RFO-DIIS coefs: -0.13251 Iteration 1 RMS(Cart)= 0.00243049 RMS(Int)= 0.00000997 Iteration 2 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86106 0.00008 0.00029 0.00014 0.00042 2.86148 R2 2.68366 -0.00007 -0.00058 0.00035 -0.00023 2.68343 R3 2.06294 -0.00001 -0.00011 0.00002 -0.00009 2.06285 R4 2.07422 0.00001 0.00011 -0.00004 0.00007 2.07429 R5 2.70734 -0.00006 -0.00158 0.00087 -0.00071 2.70663 R6 2.07317 0.00000 0.00028 -0.00017 0.00012 2.07329 R7 2.06999 -0.00001 0.00003 -0.00005 -0.00002 2.06997 R8 1.81784 -0.00001 -0.00015 0.00008 -0.00006 1.81778 R9 1.82456 0.00001 -0.00019 0.00013 -0.00005 1.82451 A1 1.95422 -0.00002 -0.00005 -0.00005 -0.00010 1.95412 A2 1.91405 0.00009 0.00111 0.00005 0.00116 1.91521 A3 1.90810 -0.00001 -0.00065 0.00008 -0.00057 1.90753 A4 1.86445 -0.00005 -0.00023 -0.00019 -0.00042 1.86403 A5 1.93300 -0.00000 -0.00007 0.00001 -0.00006 1.93294 A6 1.88850 -0.00001 -0.00007 0.00010 0.00003 1.88853 A7 1.86518 -0.00002 -0.00015 0.00028 0.00013 1.86531 A8 1.91771 0.00003 -0.00020 0.00036 0.00016 1.91787 A9 1.91468 -0.00000 -0.00038 0.00012 -0.00027 1.91440 A10 1.93334 -0.00002 0.00031 -0.00044 -0.00012 1.93322 A11 1.92906 0.00001 0.00097 -0.00057 0.00040 1.92945 A12 1.90366 -0.00000 -0.00053 0.00026 -0.00027 1.90339 A13 1.91086 0.00002 0.00084 -0.00030 0.00054 1.91140 A14 1.86550 -0.00001 0.00045 -0.00023 0.00022 1.86573 D1 1.07494 0.00002 0.00395 -0.00001 0.00394 1.07889 D2 -3.10958 -0.00000 0.00413 -0.00017 0.00396 -3.10562 D3 -1.01688 0.00001 0.00310 0.00045 0.00355 -1.01333 D4 3.14140 0.00000 0.00437 -0.00025 0.00412 -3.13767 D5 -1.04312 -0.00002 0.00455 -0.00041 0.00413 -1.03899 D6 1.04958 -0.00000 0.00351 0.00021 0.00372 1.05330 D7 -1.07387 0.00004 0.00455 -0.00006 0.00449 -1.06938 D8 1.02479 0.00002 0.00473 -0.00021 0.00451 1.02930 D9 3.11749 0.00003 0.00369 0.00041 0.00410 3.12159 D10 -0.90085 -0.00001 -0.00768 -0.00027 -0.00795 -0.90880 D11 -2.99652 -0.00008 -0.00887 -0.00018 -0.00905 -3.00557 D12 1.23383 -0.00004 -0.00862 -0.00019 -0.00880 1.22503 D13 -2.89189 0.00002 0.00670 0.00015 0.00686 -2.88503 D14 1.30268 0.00001 0.00687 -0.00021 0.00666 1.30934 D15 -0.80934 0.00001 0.00668 0.00014 0.00682 -0.80252 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.007077 0.001800 NO RMS Displacement 0.002433 0.001200 NO Predicted change in Energy=-5.763769D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004089 0.034793 -0.018798 2 6 0 -0.021246 0.040100 1.495326 3 8 0 1.343993 0.081505 1.926429 4 1 0 1.393038 -0.143658 2.860348 5 1 0 -0.570842 0.917154 1.859239 6 1 0 -0.512878 -0.867491 1.861981 7 8 0 0.657422 -1.109245 -0.538427 8 1 0 1.519838 -1.154970 -0.106785 9 1 0 -1.027029 0.007586 -0.398894 10 1 0 0.471319 0.956135 -0.379337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514230 0.000000 3 O 2.367153 1.432285 0.000000 4 H 3.205197 1.974146 0.961929 0.000000 5 H 2.150998 1.097138 2.090314 2.446296 0.000000 6 H 2.147164 1.095382 2.086316 2.270063 1.785588 7 O 1.420012 2.432639 2.822194 3.609039 3.371012 8 H 1.935364 2.523864 2.386158 3.137309 3.539758 9 H 1.091613 2.144931 3.321797 4.062297 2.476810 10 H 1.097667 2.143852 2.615931 3.543257 2.469583 6 7 8 9 10 6 H 0.000000 7 O 2.681418 0.000000 8 H 2.844401 0.965488 0.000000 9 H 2.478239 2.025871 2.814853 0.000000 10 H 3.052502 2.079841 2.372855 1.773465 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 0.730416 0.568242 0.271691 2 6 0 -0.683611 0.601176 -0.268993 3 8 0 -1.343163 -0.572381 0.220081 4 1 0 -2.155887 -0.713974 -0.274630 5 1 0 -1.194805 1.507815 0.077992 6 1 0 -0.660043 0.600805 -1.364121 7 8 0 1.449125 -0.566247 -0.189639 8 1 0 0.905612 -1.340450 0.003677 9 1 0 1.276793 1.448813 -0.071364 10 1 0 0.699808 0.589505 1.368725 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3878860 5.5588942 4.5950021 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 133.0758596705 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= 1.20D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385335/Gau-352354.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000014 0.000167 -0.000132 Ang= -0.02 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) = -230.340267805 A.U. after 7 cycles NFock= 7 Conv=0.43D-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 0.000011851 0.000064042 0.000057674 2 6 -0.000189737 -0.000017069 -0.000041696 3 8 0.000142107 0.000018898 -0.000005100 4 1 -0.000028187 -0.000003344 0.000007692 5 1 0.000021432 -0.000000521 -0.000006682 6 1 0.000018883 -0.000002664 -0.000004084 7 8 0.000002123 -0.000058489 -0.000003383 8 1 0.000009947 0.000013753 -0.000011778 9 1 0.000004644 -0.000001715 0.000005572 10 1 0.000006937 -0.000012890 0.000001785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189737 RMS 0.000049011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110499 RMS 0.000024399 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= -1.15D-06 DEPred=-5.76D-07 R= 1.99D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 8.4853D-01 6.7938D-02 Trust test= 1.99D+00 RLast= 2.26D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00343 0.00824 0.05595 0.05911 Eigenvalues --- 0.05955 0.06121 0.10956 0.11908 0.12871 Eigenvalues --- 0.14294 0.16214 0.18742 0.20955 0.22273 Eigenvalues --- 0.31500 0.33567 0.33850 0.34024 0.34582 Eigenvalues --- 0.42493 0.45448 0.55181 0.55402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-1.58492962D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.28710 -0.44091 0.16952 -0.01571 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00059873 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86148 -0.00005 0.00008 -0.00023 -0.00014 2.86134 R2 2.68343 0.00005 -0.00004 0.00015 0.00011 2.68354 R3 2.06285 -0.00001 -0.00002 -0.00001 -0.00003 2.06282 R4 2.07429 -0.00001 0.00001 -0.00003 -0.00002 2.07427 R5 2.70663 0.00011 -0.00012 0.00029 0.00018 2.70680 R6 2.07329 -0.00001 0.00002 -0.00004 -0.00002 2.07327 R7 2.06997 -0.00001 -0.00001 -0.00001 -0.00002 2.06995 R8 1.81778 0.00001 -0.00001 0.00002 0.00001 1.81779 R9 1.82451 0.00000 -0.00001 0.00000 -0.00001 1.82450 A1 1.95412 0.00000 -0.00000 0.00002 0.00001 1.95414 A2 1.91521 -0.00001 0.00027 -0.00030 -0.00003 1.91518 A3 1.90753 0.00001 -0.00012 0.00014 0.00002 1.90755 A4 1.86403 0.00000 -0.00013 0.00003 -0.00010 1.86393 A5 1.93294 -0.00001 -0.00004 0.00008 0.00003 1.93297 A6 1.88853 0.00000 0.00003 0.00003 0.00006 1.88859 A7 1.86531 -0.00003 0.00004 -0.00025 -0.00021 1.86509 A8 1.91787 0.00001 0.00004 0.00001 0.00004 1.91791 A9 1.91440 0.00001 -0.00007 0.00009 0.00002 1.91442 A10 1.93322 0.00000 -0.00002 -0.00004 -0.00007 1.93315 A11 1.92945 0.00001 0.00005 -0.00001 0.00004 1.92949 A12 1.90339 0.00001 -0.00003 0.00020 0.00017 1.90356 A13 1.91140 -0.00005 0.00010 -0.00037 -0.00028 1.91112 A14 1.86573 -0.00001 0.00005 -0.00001 0.00005 1.86578 D1 1.07889 0.00001 0.00088 0.00017 0.00105 1.07993 D2 -3.10562 -0.00001 0.00090 -0.00003 0.00087 -3.10475 D3 -1.01333 0.00001 0.00084 0.00027 0.00111 -1.01222 D4 -3.13767 0.00000 0.00089 0.00002 0.00092 -3.13675 D5 -1.03899 -0.00001 0.00091 -0.00017 0.00074 -1.03825 D6 1.05330 0.00001 0.00085 0.00013 0.00098 1.05429 D7 -1.06938 0.00000 0.00103 -0.00004 0.00098 -1.06840 D8 1.02930 -0.00001 0.00104 -0.00024 0.00080 1.03010 D9 3.12159 0.00001 0.00099 0.00006 0.00105 3.12264 D10 -0.90880 -0.00002 -0.00205 -0.00023 -0.00228 -0.91108 D11 -3.00557 -0.00001 -0.00230 0.00011 -0.00220 -3.00777 D12 1.22503 -0.00001 -0.00224 0.00001 -0.00223 1.22280 D13 -2.88503 -0.00000 0.00014 -0.00004 0.00010 -2.88493 D14 1.30934 0.00001 0.00009 0.00013 0.00021 1.30955 D15 -0.80252 -0.00001 0.00011 -0.00009 0.00002 -0.80250 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002198 0.001800 NO RMS Displacement 0.000599 0.001200 YES Predicted change in Energy=-7.858036D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003989 0.034744 -0.018603 2 6 0 -0.021406 0.040046 1.495441 3 8 0 1.343922 0.081992 1.926516 4 1 0 1.392838 -0.143265 2.860422 5 1 0 -0.571236 0.916959 1.859302 6 1 0 -0.512676 -0.867756 1.862031 7 8 0 0.656887 -1.109763 -0.538168 8 1 0 1.520038 -1.154921 -0.107948 9 1 0 -1.026872 0.008078 -0.398843 10 1 0 0.472020 0.955794 -0.379069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514154 0.000000 3 O 2.366978 1.432378 0.000000 4 H 3.204934 1.974047 0.961932 0.000000 5 H 2.150953 1.097125 2.090339 2.446202 0.000000 6 H 2.147104 1.095372 2.086417 2.269946 1.785678 7 O 1.420070 2.432634 2.822581 3.609177 3.371016 8 H 1.935445 2.524847 2.387471 3.138607 3.540648 9 H 1.091596 2.144830 3.321660 4.062107 2.476467 10 H 1.097658 2.143794 2.615237 3.542618 2.469857 6 7 8 9 10 6 H 0.000000 7 O 2.680933 0.000000 8 H 2.845209 0.965484 0.000000 9 H 2.478515 2.025839 2.814949 0.000000 10 H 3.052457 2.079907 2.372123 1.773481 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 0.730145 0.568119 0.271989 2 6 0 -0.683609 0.601097 -0.269189 3 8 0 -1.343279 -0.572412 0.220117 4 1 0 -2.155776 -0.714028 -0.274966 5 1 0 -1.194907 1.507773 0.077505 6 1 0 -0.659666 0.600379 -1.364299 7 8 0 1.449357 -0.565899 -0.189897 8 1 0 0.906931 -1.340584 0.004513 9 1 0 1.276444 1.449003 -0.070332 10 1 0 0.699133 0.588643 1.369017 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3892678 5.5578508 4.5949300 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 133.0732111383 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= 1.19D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385335/Gau-352354.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000057 0.000047 -0.000065 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) = -230.340267903 A.U. after 6 cycles NFock= 6 Conv=0.77D-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 -0.000010150 0.000025258 0.000024532 2 6 -0.000100162 0.000000316 -0.000050555 3 8 0.000081135 0.000003002 0.000029484 4 1 -0.000002786 -0.000000320 0.000010327 5 1 0.000013144 -0.000000962 0.000000213 6 1 0.000015412 0.000002580 0.000000019 7 8 0.000005119 -0.000022161 -0.000007528 8 1 -0.000000657 0.000006286 -0.000000457 9 1 -0.000002555 -0.000001935 -0.000007423 10 1 0.000001499 -0.000012063 0.000001387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100162 RMS 0.000027540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087419 RMS 0.000016010 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= -9.73D-08 DEPred=-7.86D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 4.84D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00206 0.00313 0.00819 0.05063 0.05655 Eigenvalues --- 0.05827 0.06127 0.11006 0.11900 0.12738 Eigenvalues --- 0.14320 0.15981 0.18594 0.21211 0.23451 Eigenvalues --- 0.31010 0.33382 0.33775 0.34060 0.34593 Eigenvalues --- 0.38344 0.44247 0.55184 0.55365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.64271863D-08. 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: 1.54691 -0.58324 0.03633 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027420 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86134 -0.00001 -0.00009 0.00003 -0.00006 2.86127 R2 2.68354 0.00002 0.00007 0.00000 0.00007 2.68362 R3 2.06282 0.00001 -0.00001 0.00003 0.00001 2.06283 R4 2.07427 -0.00001 -0.00001 -0.00003 -0.00004 2.07423 R5 2.70680 0.00009 0.00012 0.00017 0.00029 2.70709 R6 2.07327 -0.00001 -0.00002 -0.00002 -0.00003 2.07323 R7 2.06995 -0.00001 -0.00001 -0.00003 -0.00004 2.06992 R8 1.81779 0.00001 0.00001 0.00002 0.00002 1.81781 R9 1.82450 -0.00000 -0.00000 -0.00000 -0.00001 1.82449 A1 1.95414 0.00000 0.00001 -0.00001 -0.00000 1.95413 A2 1.91518 0.00000 -0.00006 0.00015 0.00009 1.91527 A3 1.90755 0.00000 0.00003 -0.00003 -0.00000 1.90755 A4 1.86393 -0.00000 -0.00004 -0.00003 -0.00007 1.86386 A5 1.93297 -0.00000 0.00002 -0.00007 -0.00005 1.93292 A6 1.88859 0.00000 0.00003 0.00000 0.00003 1.88862 A7 1.86509 0.00002 -0.00012 0.00019 0.00007 1.86516 A8 1.91791 -0.00000 0.00002 0.00005 0.00007 1.91798 A9 1.91442 -0.00000 0.00002 -0.00001 0.00001 1.91444 A10 1.93315 -0.00001 -0.00003 -0.00010 -0.00013 1.93302 A11 1.92949 -0.00001 0.00001 -0.00015 -0.00014 1.92935 A12 1.90356 0.00001 0.00010 0.00002 0.00012 1.90368 A13 1.91112 -0.00000 -0.00017 0.00010 -0.00007 1.91105 A14 1.86578 -0.00001 0.00002 -0.00007 -0.00005 1.86573 D1 1.07993 -0.00000 0.00043 -0.00007 0.00036 1.08029 D2 -3.10475 -0.00000 0.00033 -0.00005 0.00028 -3.10448 D3 -1.01222 0.00000 0.00048 -0.00001 0.00047 -1.01175 D4 -3.13675 -0.00000 0.00035 -0.00002 0.00033 -3.13642 D5 -1.03825 -0.00000 0.00025 0.00000 0.00025 -1.03800 D6 1.05429 0.00000 0.00040 0.00005 0.00045 1.05473 D7 -1.06840 0.00000 0.00037 0.00005 0.00043 -1.06797 D8 1.03010 -0.00000 0.00028 0.00007 0.00035 1.03045 D9 3.12264 0.00001 0.00043 0.00012 0.00054 3.12318 D10 -0.91108 -0.00000 -0.00096 0.00009 -0.00087 -0.91195 D11 -3.00777 -0.00001 -0.00087 -0.00006 -0.00094 -3.00871 D12 1.22280 -0.00000 -0.00090 -0.00001 -0.00091 1.22189 D13 -2.88493 0.00000 -0.00019 -0.00001 -0.00020 -2.88513 D14 1.30955 -0.00001 -0.00012 -0.00013 -0.00025 1.30930 D15 -0.80250 0.00000 -0.00024 0.00002 -0.00022 -0.80272 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000963 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-2.313372D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4201 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0977 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4324 -DE/DX = 0.0001 ! ! R6 R(2,5) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0954 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9619 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9655 -DE/DX = 0.0 ! ! A1 A(2,1,7) 111.9638 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.7317 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.2943 -DE/DX = 0.0 ! ! A4 A(7,1,9) 106.7953 -DE/DX = 0.0 ! ! A5 A(7,1,10) 110.7511 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.208 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.862 -DE/DX = 0.0 ! ! A8 A(1,2,5) 109.8884 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.6884 -DE/DX = 0.0 ! ! A10 A(3,2,5) 110.7616 -DE/DX = 0.0 ! ! A11 A(3,2,6) 110.5517 -DE/DX = 0.0 ! ! A12 A(5,2,6) 109.0658 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.4993 -DE/DX = 0.0 ! ! A14 A(1,7,8) 106.9011 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 61.8756 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -177.8893 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -57.9958 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -179.7225 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -59.4874 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 60.4061 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -61.2146 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) 59.0205 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) 178.914 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -52.2012 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) -172.3325 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) 70.0613 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -165.2943 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 75.0319 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -45.9797 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003989 0.034744 -0.018603 2 6 0 -0.021406 0.040046 1.495441 3 8 0 1.343922 0.081992 1.926516 4 1 0 1.392838 -0.143265 2.860422 5 1 0 -0.571236 0.916959 1.859302 6 1 0 -0.512676 -0.867756 1.862031 7 8 0 0.656887 -1.109763 -0.538168 8 1 0 1.520038 -1.154921 -0.107948 9 1 0 -1.026872 0.008078 -0.398843 10 1 0 0.472020 0.955794 -0.379069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514154 0.000000 3 O 2.366978 1.432378 0.000000 4 H 3.204934 1.974047 0.961932 0.000000 5 H 2.150953 1.097125 2.090339 2.446202 0.000000 6 H 2.147104 1.095372 2.086417 2.269946 1.785678 7 O 1.420070 2.432634 2.822581 3.609177 3.371016 8 H 1.935445 2.524847 2.387471 3.138607 3.540648 9 H 1.091596 2.144830 3.321660 4.062107 2.476467 10 H 1.097658 2.143794 2.615237 3.542618 2.469857 6 7 8 9 10 6 H 0.000000 7 O 2.680933 0.000000 8 H 2.845209 0.965484 0.000000 9 H 2.478515 2.025839 2.814949 0.000000 10 H 3.052457 2.079907 2.372123 1.773481 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 0.730145 0.568119 0.271989 2 6 0 -0.683609 0.601097 -0.269189 3 8 0 -1.343279 -0.572412 0.220117 4 1 0 -2.155776 -0.714028 -0.274966 5 1 0 -1.194907 1.507773 0.077505 6 1 0 -0.659666 0.600379 -1.364299 7 8 0 1.449357 -0.565899 -0.189897 8 1 0 0.906931 -1.340584 0.004513 9 1 0 1.276444 1.449003 -0.070332 10 1 0 0.699133 0.588643 1.369017 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3892678 5.5578508 4.5949300 ********************************************************************** 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 -- -19.13999 -19.12097 -10.22624 -10.21868 -1.04370 Alpha occ. eigenvalues -- -1.01699 -0.74988 -0.62707 -0.54303 -0.50412 Alpha occ. eigenvalues -- -0.47275 -0.43240 -0.41506 -0.36709 -0.34112 Alpha occ. eigenvalues -- -0.29808 -0.27950 Alpha virt. eigenvalues -- -0.00887 0.01742 0.02680 0.03851 0.05643 Alpha virt. eigenvalues -- 0.06814 0.07911 0.11494 0.13393 0.14484 Alpha virt. eigenvalues -- 0.15965 0.16502 0.17720 0.18615 0.20198 Alpha virt. eigenvalues -- 0.21569 0.22024 0.23709 0.24141 0.24648 Alpha virt. eigenvalues -- 0.25708 0.26833 0.29959 0.31197 0.34094 Alpha virt. eigenvalues -- 0.42452 0.45182 0.48257 0.49682 0.50386 Alpha virt. eigenvalues -- 0.53350 0.55063 0.57951 0.62747 0.64454 Alpha virt. eigenvalues -- 0.65637 0.66531 0.70765 0.74000 0.80875 Alpha virt. eigenvalues -- 0.86114 0.90856 0.97315 0.98033 1.00811 Alpha virt. eigenvalues -- 1.02848 1.04617 1.06155 1.08173 1.11474 Alpha virt. eigenvalues -- 1.16975 1.22642 1.23533 1.31306 1.33380 Alpha virt. eigenvalues -- 1.34111 1.38777 1.45465 1.46597 1.51332 Alpha virt. eigenvalues -- 1.54458 1.59342 1.66379 1.69993 1.77095 Alpha virt. eigenvalues -- 1.79212 1.80676 1.83088 1.91913 2.02160 Alpha virt. eigenvalues -- 2.07354 2.10371 2.12542 2.15817 2.21222 Alpha virt. eigenvalues -- 2.22821 2.25561 2.28249 2.29932 2.41678 Alpha virt. eigenvalues -- 2.46662 2.47676 2.53336 2.59829 2.63434 Alpha virt. eigenvalues -- 2.72127 2.73452 2.75066 2.82388 2.94870 Alpha virt. eigenvalues -- 2.98246 3.16468 3.27437 3.32212 3.34234 Alpha virt. eigenvalues -- 3.39134 3.42516 3.46665 3.47937 3.52311 Alpha virt. eigenvalues -- 3.54994 3.57703 3.83446 3.93262 4.19548 Alpha virt. eigenvalues -- 4.21914 4.45993 5.00046 5.04511 5.35008 Alpha virt. eigenvalues -- 5.41487 5.74832 5.77914 6.85956 6.89001 Alpha virt. eigenvalues -- 6.96249 6.98554 6.99949 7.06763 7.14274 Alpha virt. eigenvalues -- 7.18054 7.30133 7.33409 23.88957 23.97391 Alpha virt. eigenvalues -- 49.92103 49.95742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.935757 0.217148 -0.102320 0.017878 -0.068022 -0.051131 2 C 0.217148 4.913936 0.215776 -0.016420 0.441098 0.440231 3 O -0.102320 0.215776 8.176141 0.252664 -0.040636 -0.047446 4 H 0.017878 -0.016420 0.252664 0.489658 -0.004214 -0.008592 5 H -0.068022 0.441098 -0.040636 -0.004214 0.622417 -0.054585 6 H -0.051131 0.440231 -0.047446 -0.008592 -0.054585 0.609041 7 O 0.175816 -0.011230 -0.003488 -0.001321 0.006974 -0.004744 8 H 0.012434 -0.031388 0.013327 -0.002462 -0.000331 0.001055 9 H 0.450245 -0.064719 0.008908 -0.000706 -0.000597 -0.005047 10 H 0.385098 -0.013103 -0.002752 -0.000574 -0.004598 0.008361 7 8 9 10 1 C 0.175816 0.012434 0.450245 0.385098 2 C -0.011230 -0.031388 -0.064719 -0.013103 3 O -0.003488 0.013327 0.008908 -0.002752 4 H -0.001321 -0.002462 -0.000706 -0.000574 5 H 0.006974 -0.000331 -0.000597 -0.004598 6 H -0.004744 0.001055 -0.005047 0.008361 7 O 8.109875 0.270058 -0.055938 -0.044941 8 H 0.270058 0.459053 0.009219 -0.006068 9 H -0.055938 0.009219 0.597954 -0.045689 10 H -0.044941 -0.006068 -0.045689 0.619717 Mulliken charges: 1 1 C 0.027097 2 C -0.091328 3 O -0.470172 4 H 0.274089 5 H 0.102495 6 H 0.112858 7 O -0.441062 8 H 0.275103 9 H 0.106370 10 H 0.104550 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238017 2 C 0.124025 3 O -0.196083 7 O -0.165959 Electronic spatial extent (au): = 301.3258 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2499 Y= 0.9703 Z= -0.5474 Tot= 2.5106 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.1091 YY= -23.0563 ZZ= -25.9308 XY= 1.3240 XZ= 3.3760 YZ= 0.3378 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0770 YY= 1.9758 ZZ= -0.8988 XY= 1.3240 XZ= 3.3760 YZ= 0.3378 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.7729 YYY= -7.1684 ZZZ= -0.2202 XYY= 1.1142 XXY= -0.7549 XXZ= -3.3372 XZZ= -0.5807 YZZ= -0.6634 YYZ= -0.3870 XYZ= -2.2914 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -210.5728 YYYY= -91.0226 ZZZZ= -49.3709 XXXY= 17.4437 XXXZ= 9.0680 YYYX= -2.2382 YYYZ= 0.3227 ZZZX= 1.9700 ZZZY= -0.0171 XXYY= -48.9896 XXZZ= -48.1587 YYZZ= -25.8262 XXYZ= 2.2249 YYXZ= -0.2129 ZZXY= 0.6247 N-N= 1.330732111383D+02 E-N=-8.071042529760D+02 KE= 2.294915652861D+02 B after Tr= 0.014129 -0.016566 0.016715 Rot= 0.999933 -0.009705 0.002144 0.005886 Ang= -1.32 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=1.51415381 B2=1.43237754 B3=0.96193239 B4=1.09712541 B5=1.09537216 B6=1.42007035 B7=0.96548389 B8=1.09159638 B9=1.09765829 A1=106.86198689 A2=109.49934752 A3=109.88837179 A4=109.68838049 A5=111.96384374 A6=106.90107819 A7=109.73167413 A8=109.29434204 D1=-165.2942696 D2=120.23507911 D3=-119.87141469 D4=61.87560956 D5=-52.20120471 D6=-179.7224869 D7=-61.21456859 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\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 aGg'\\0 ,1\C,-0.0039890853,0.0347440647,-0.0186033826\C,-0.021405617,0.0400462 985,1.4954409684\O,1.3439223522,0.0819917022,1.926515837\H,1.392838145 3,-0.14326469,2.8604220023\H,-0.5712356778,0.916959282,1.8593017821\H, -0.5126762035,-0.8677559967,1.8620311763\O,0.6568865341,-1.1097626723, -0.5381681522\H,1.5200382322,-1.154921411,-0.1079484584\H,-1.026871890 6,0.0080780591,-0.3988432251\H,0.4720199762,0.9557943449,-0.3790690281 \\Version=ES64L-G16RevC.01\State=1-A\HF=-230.3402679\RMSD=7.702e-09\RM SF=2.754e-05\Dipole=-0.2727466,0.2780065,0.9077326\Quadrupole=0.685892 5,-1.5486212,0.8627287,-1.5649397,-0.0414136,-2.1674065\PG=C01 [X(C2H6 O2)]\\@ The archive entry for this job was punched. ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 9 minutes 17.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 44.9 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 17:25:13 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-1704971/385335/Gau-352354.chk" -------------------------- C2H6O2 1,2-ethanediol aGg' -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0039890853,0.0347440647,-0.0186033826 C,0,-0.021405617,0.0400462985,1.4954409684 O,0,1.3439223522,0.0819917022,1.926515837 H,0,1.3928381453,-0.14326469,2.8604220023 H,0,-0.5712356778,0.916959282,1.8593017821 H,0,-0.5126762035,-0.8677559967,1.8620311763 O,0,0.6568865341,-1.1097626723,-0.5381681522 H,0,1.5200382322,-1.154921411,-0.1079484584 H,0,-1.0268718906,0.0080780591,-0.3988432251 H,0,0.4720199762,0.9557943449,-0.3790690281 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4201 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0916 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0977 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4324 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0971 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0954 calculate D2E/DX2 analytically ! ! R8 R(3,4) 0.9619 calculate D2E/DX2 analytically ! ! R9 R(7,8) 0.9655 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 111.9638 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 109.7317 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.2943 calculate D2E/DX2 analytically ! ! A4 A(7,1,9) 106.7953 calculate D2E/DX2 analytically ! ! A5 A(7,1,10) 110.7511 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 108.208 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 106.862 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 109.8884 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 109.6884 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 110.7616 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 110.5517 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 109.0658 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.4993 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 106.9011 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 61.8756 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -177.8893 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) -57.9958 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) -179.7225 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) -59.4874 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 60.4061 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) -61.2146 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) 59.0205 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,6) 178.914 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -52.2012 calculate D2E/DX2 analytically ! ! D11 D(9,1,7,8) -172.3325 calculate D2E/DX2 analytically ! ! D12 D(10,1,7,8) 70.0613 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -165.2943 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,4) 75.0319 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) -45.9797 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 -0.003989 0.034744 -0.018603 2 6 0 -0.021406 0.040046 1.495441 3 8 0 1.343922 0.081992 1.926516 4 1 0 1.392838 -0.143265 2.860422 5 1 0 -0.571236 0.916959 1.859302 6 1 0 -0.512676 -0.867756 1.862031 7 8 0 0.656887 -1.109763 -0.538168 8 1 0 1.520038 -1.154921 -0.107948 9 1 0 -1.026872 0.008078 -0.398843 10 1 0 0.472020 0.955794 -0.379069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514154 0.000000 3 O 2.366978 1.432378 0.000000 4 H 3.204934 1.974047 0.961932 0.000000 5 H 2.150953 1.097125 2.090339 2.446202 0.000000 6 H 2.147104 1.095372 2.086417 2.269946 1.785678 7 O 1.420070 2.432634 2.822581 3.609177 3.371016 8 H 1.935445 2.524847 2.387471 3.138607 3.540648 9 H 1.091596 2.144830 3.321660 4.062107 2.476467 10 H 1.097658 2.143794 2.615237 3.542618 2.469857 6 7 8 9 10 6 H 0.000000 7 O 2.680933 0.000000 8 H 2.845209 0.965484 0.000000 9 H 2.478515 2.025839 2.814949 0.000000 10 H 3.052457 2.079907 2.372123 1.773481 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 0.730145 0.568119 0.271989 2 6 0 -0.683609 0.601097 -0.269189 3 8 0 -1.343279 -0.572412 0.220117 4 1 0 -2.155776 -0.714028 -0.274966 5 1 0 -1.194907 1.507773 0.077505 6 1 0 -0.659666 0.600379 -1.364299 7 8 0 1.449357 -0.565899 -0.189897 8 1 0 0.906931 -1.340584 0.004513 9 1 0 1.276444 1.449003 -0.070332 10 1 0 0.699133 0.588643 1.369017 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3892678 5.5578508 4.5949300 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 133.0732111383 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= 1.19D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385335/Gau-352354.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) = -230.340267903 A.U. after 1 cycles NFock= 1 Conv=0.19D-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 0.27737887D+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= 2.11D+01 1.13D+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= 1.90D+00 2.77D-01. 30 vectors produced by pass 2 Test12= 6.54D-15 3.03D-09 XBig12= 2.72D-02 2.70D-02. 30 vectors produced by pass 3 Test12= 6.54D-15 3.03D-09 XBig12= 7.39D-05 1.50D-03. 30 vectors produced by pass 4 Test12= 6.54D-15 3.03D-09 XBig12= 1.13D-07 6.03D-05. 19 vectors produced by pass 5 Test12= 6.54D-15 3.03D-09 XBig12= 1.30D-10 1.73D-06. 3 vectors produced by pass 6 Test12= 6.54D-15 3.03D-09 XBig12= 9.88D-14 5.07D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 172 with 33 vectors. Isotropic polarizability for W= 0.000000 36.10 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 -- -19.13999 -19.12097 -10.22624 -10.21868 -1.04370 Alpha occ. eigenvalues -- -1.01699 -0.74988 -0.62707 -0.54303 -0.50411 Alpha occ. eigenvalues -- -0.47275 -0.43240 -0.41506 -0.36709 -0.34112 Alpha occ. eigenvalues -- -0.29808 -0.27950 Alpha virt. eigenvalues -- -0.00887 0.01742 0.02680 0.03851 0.05643 Alpha virt. eigenvalues -- 0.06814 0.07911 0.11494 0.13393 0.14484 Alpha virt. eigenvalues -- 0.15965 0.16502 0.17720 0.18615 0.20198 Alpha virt. eigenvalues -- 0.21569 0.22024 0.23709 0.24141 0.24648 Alpha virt. eigenvalues -- 0.25708 0.26833 0.29959 0.31197 0.34094 Alpha virt. eigenvalues -- 0.42452 0.45182 0.48257 0.49682 0.50386 Alpha virt. eigenvalues -- 0.53350 0.55063 0.57951 0.62747 0.64454 Alpha virt. eigenvalues -- 0.65637 0.66531 0.70765 0.74000 0.80875 Alpha virt. eigenvalues -- 0.86114 0.90856 0.97315 0.98033 1.00811 Alpha virt. eigenvalues -- 1.02848 1.04617 1.06155 1.08173 1.11474 Alpha virt. eigenvalues -- 1.16975 1.22642 1.23533 1.31306 1.33380 Alpha virt. eigenvalues -- 1.34111 1.38777 1.45466 1.46597 1.51332 Alpha virt. eigenvalues -- 1.54458 1.59342 1.66379 1.69993 1.77095 Alpha virt. eigenvalues -- 1.79212 1.80676 1.83088 1.91913 2.02160 Alpha virt. eigenvalues -- 2.07354 2.10371 2.12542 2.15817 2.21222 Alpha virt. eigenvalues -- 2.22821 2.25561 2.28249 2.29932 2.41678 Alpha virt. eigenvalues -- 2.46662 2.47676 2.53336 2.59829 2.63434 Alpha virt. eigenvalues -- 2.72127 2.73452 2.75066 2.82388 2.94870 Alpha virt. eigenvalues -- 2.98246 3.16468 3.27437 3.32212 3.34234 Alpha virt. eigenvalues -- 3.39134 3.42516 3.46665 3.47937 3.52311 Alpha virt. eigenvalues -- 3.54994 3.57703 3.83446 3.93262 4.19548 Alpha virt. eigenvalues -- 4.21914 4.45993 5.00046 5.04511 5.35008 Alpha virt. eigenvalues -- 5.41487 5.74832 5.77914 6.85956 6.89001 Alpha virt. eigenvalues -- 6.96249 6.98554 6.99949 7.06763 7.14274 Alpha virt. eigenvalues -- 7.18054 7.30133 7.33409 23.88957 23.97391 Alpha virt. eigenvalues -- 49.92103 49.95742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.935757 0.217148 -0.102320 0.017878 -0.068022 -0.051131 2 C 0.217148 4.913935 0.215776 -0.016420 0.441098 0.440231 3 O -0.102320 0.215776 8.176141 0.252664 -0.040636 -0.047446 4 H 0.017878 -0.016420 0.252664 0.489658 -0.004214 -0.008592 5 H -0.068022 0.441098 -0.040636 -0.004214 0.622417 -0.054585 6 H -0.051131 0.440231 -0.047446 -0.008592 -0.054585 0.609041 7 O 0.175816 -0.011230 -0.003488 -0.001321 0.006974 -0.004744 8 H 0.012434 -0.031388 0.013327 -0.002462 -0.000331 0.001055 9 H 0.450245 -0.064719 0.008908 -0.000706 -0.000597 -0.005047 10 H 0.385098 -0.013103 -0.002752 -0.000574 -0.004598 0.008361 7 8 9 10 1 C 0.175816 0.012434 0.450245 0.385098 2 C -0.011230 -0.031388 -0.064719 -0.013103 3 O -0.003488 0.013327 0.008908 -0.002752 4 H -0.001321 -0.002462 -0.000706 -0.000574 5 H 0.006974 -0.000331 -0.000597 -0.004598 6 H -0.004744 0.001055 -0.005047 0.008361 7 O 8.109875 0.270058 -0.055938 -0.044941 8 H 0.270058 0.459053 0.009219 -0.006068 9 H -0.055938 0.009219 0.597954 -0.045689 10 H -0.044941 -0.006068 -0.045689 0.619717 Mulliken charges: 1 1 C 0.027097 2 C -0.091327 3 O -0.470172 4 H 0.274089 5 H 0.102495 6 H 0.112858 7 O -0.441062 8 H 0.275103 9 H 0.106370 10 H 0.104550 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238017 2 C 0.124025 3 O -0.196083 7 O -0.165959 APT charges: 1 1 C 0.466655 2 C 0.448171 3 O -0.625669 4 H 0.255068 5 H -0.063179 6 H -0.053959 7 O -0.620106 8 H 0.271461 9 H -0.017373 10 H -0.061069 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.388214 2 C 0.331032 3 O -0.370601 7 O -0.348645 Electronic spatial extent (au): = 301.3258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2499 Y= 0.9703 Z= -0.5474 Tot= 2.5106 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.1091 YY= -23.0563 ZZ= -25.9308 XY= 1.3240 XZ= 3.3760 YZ= 0.3378 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0770 YY= 1.9758 ZZ= -0.8988 XY= 1.3240 XZ= 3.3760 YZ= 0.3378 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.7729 YYY= -7.1684 ZZZ= -0.2202 XYY= 1.1142 XXY= -0.7549 XXZ= -3.3372 XZZ= -0.5807 YZZ= -0.6634 YYZ= -0.3870 XYZ= -2.2914 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -210.5728 YYYY= -91.0226 ZZZZ= -49.3709 XXXY= 17.4437 XXXZ= 9.0680 YYYX= -2.2382 YYYZ= 0.3227 ZZZX= 1.9700 ZZZY= -0.0171 XXYY= -48.9896 XXZZ= -48.1587 YYZZ= -25.8262 XXYZ= 2.2249 YYXZ= -0.2129 ZZXY= 0.6247 N-N= 1.330732111383D+02 E-N=-8.071042496774D+02 KE= 2.294915642285D+02 Exact polarizability: 38.211 0.351 36.888 0.634 0.452 33.209 Approx polarizability: 46.917 0.835 49.037 -0.001 0.302 44.842 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 --- -10.3385 -5.1722 -0.0001 0.0003 0.0011 1.9751 Low frequencies --- 161.2930 243.3829 323.7285 Diagonal vibrational polarizability: 29.9235320 25.4075163 36.3742700 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 -- 161.2927 243.3829 323.7285 Red. masses -- 3.1752 1.1066 2.0141 Frc consts -- 0.0487 0.0386 0.1244 IR Inten -- 8.2214 114.9112 8.2095 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.11 -0.07 -0.01 0.00 -0.01 -0.06 -0.01 0.11 2 6 -0.02 0.10 0.08 -0.01 -0.00 -0.01 0.06 -0.01 -0.12 3 8 0.21 -0.10 -0.09 0.04 -0.04 -0.05 0.14 0.02 0.07 4 1 0.22 -0.18 -0.08 -0.50 0.55 0.66 0.08 -0.08 0.19 5 1 -0.10 -0.04 0.32 -0.00 -0.02 0.04 -0.07 0.02 -0.39 6 1 -0.16 0.32 0.07 -0.03 0.04 -0.02 0.25 -0.25 -0.12 7 8 -0.20 -0.10 0.09 0.01 0.00 0.03 -0.12 0.02 -0.05 8 1 -0.48 0.08 0.04 -0.00 -0.01 -0.05 -0.32 0.06 -0.40 9 1 0.10 -0.02 -0.33 -0.02 -0.00 -0.02 0.06 0.03 0.39 10 1 0.18 0.35 -0.07 -0.03 0.02 -0.01 -0.28 -0.26 0.11 4 5 6 A A A Frequencies -- 421.4931 523.5304 870.3843 Red. masses -- 1.2130 2.3190 2.2202 Frc consts -- 0.1270 0.3745 0.9910 IR Inten -- 122.8657 16.7487 32.0268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.12 0.11 0.09 0.19 0.12 -0.01 2 6 0.01 0.02 -0.01 0.13 -0.12 0.07 -0.04 0.09 -0.10 3 8 0.05 0.00 -0.02 -0.11 -0.06 -0.03 -0.10 -0.12 0.04 4 1 0.00 0.02 0.06 -0.13 0.24 -0.10 -0.12 -0.07 0.04 5 1 -0.03 0.01 -0.04 -0.01 -0.08 -0.27 -0.19 -0.04 0.00 6 1 0.07 0.01 -0.01 0.47 -0.33 0.07 -0.26 0.05 -0.09 7 8 -0.07 0.00 -0.06 -0.11 0.05 -0.06 0.02 -0.04 -0.01 8 1 0.42 -0.10 0.88 -0.17 0.12 0.07 -0.22 0.17 0.19 9 1 0.03 -0.02 0.11 -0.01 0.08 -0.23 0.51 0.12 0.51 10 1 -0.04 -0.09 0.03 0.43 0.30 0.09 -0.19 -0.28 -0.01 7 8 9 A A A Frequencies -- 887.2485 1047.0967 1070.5050 Red. masses -- 2.0092 2.6227 3.1818 Frc consts -- 0.9319 1.6943 2.1483 IR Inten -- 15.6920 66.7943 88.8922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.11 -0.06 0.19 -0.04 -0.20 0.07 -0.10 2 6 0.19 -0.10 -0.02 -0.04 -0.18 0.11 0.16 0.22 0.09 3 8 -0.03 -0.02 0.03 0.05 0.11 -0.04 -0.03 -0.17 0.06 4 1 0.03 0.18 -0.13 0.10 0.31 -0.16 0.07 0.42 -0.30 5 1 0.53 -0.09 0.47 -0.10 -0.19 0.07 0.05 0.29 -0.29 6 1 -0.28 0.20 -0.03 -0.10 -0.16 0.10 0.41 -0.19 0.10 7 8 -0.09 0.10 0.04 0.08 -0.13 -0.04 0.06 -0.08 -0.01 8 1 -0.09 0.12 0.09 -0.32 0.19 0.20 0.10 -0.12 -0.04 9 1 -0.02 0.08 0.18 -0.20 0.40 0.34 -0.12 0.07 0.02 10 1 -0.38 -0.14 -0.11 -0.26 -0.27 -0.04 -0.31 -0.02 -0.12 10 11 12 A A A Frequencies -- 1110.2529 1177.5959 1260.0543 Red. masses -- 2.1091 1.0878 1.1087 Frc consts -- 1.5318 0.8888 1.0372 IR Inten -- 23.3454 22.1619 4.8200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.11 0.15 -0.01 0.04 0.05 0.01 0.02 0.06 2 6 0.09 -0.01 -0.14 -0.00 -0.04 -0.02 -0.03 0.01 0.03 3 8 -0.04 -0.02 0.04 0.02 0.01 0.02 0.01 -0.02 -0.04 4 1 -0.08 -0.29 0.18 0.12 0.42 -0.27 -0.03 -0.12 0.05 5 1 0.20 -0.14 0.38 -0.18 -0.16 0.06 0.57 0.43 -0.14 6 1 -0.01 0.53 -0.13 -0.29 -0.06 -0.02 -0.44 -0.40 0.03 7 8 0.05 -0.10 -0.07 -0.02 -0.00 -0.01 0.01 -0.01 -0.03 8 1 -0.03 -0.03 0.01 0.31 -0.27 -0.20 -0.04 0.03 0.02 9 1 -0.26 0.08 -0.19 0.40 -0.26 -0.05 -0.02 0.01 -0.01 10 1 -0.02 0.39 0.14 -0.21 0.30 0.04 -0.15 0.23 0.06 13 14 15 A A A Frequencies -- 1290.4281 1377.9447 1416.6990 Red. masses -- 1.2513 1.1957 1.2328 Frc consts -- 1.2276 1.3376 1.4578 IR Inten -- 46.9068 3.6531 34.1177 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.06 -0.05 0.09 -0.01 -0.09 0.00 0.01 2 6 -0.01 0.04 -0.08 -0.01 -0.03 -0.03 -0.08 -0.04 -0.02 3 8 0.02 -0.03 0.04 0.00 -0.01 0.00 0.01 -0.01 0.02 4 1 0.14 0.50 -0.31 0.01 0.02 -0.02 0.05 0.18 -0.11 5 1 -0.11 -0.02 -0.04 0.26 0.13 -0.02 0.33 0.14 0.11 6 1 -0.37 -0.04 -0.09 -0.14 0.05 -0.04 0.30 0.12 -0.02 7 8 0.02 0.01 -0.00 -0.04 -0.01 0.04 0.04 0.02 -0.02 8 1 -0.24 0.22 0.16 0.33 -0.31 -0.20 -0.32 0.31 0.18 9 1 -0.42 0.14 -0.10 0.05 0.12 0.18 0.50 -0.39 -0.04 10 1 0.33 -0.07 0.06 0.65 -0.39 -0.00 0.21 -0.05 0.02 16 17 18 A A A Frequencies -- 1443.6619 1495.8769 1504.0469 Red. masses -- 1.4828 1.0894 1.0894 Frc consts -- 1.8208 1.4363 1.4520 IR Inten -- 12.5841 3.2762 5.7182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.00 -0.00 -0.03 -0.06 -0.05 -0.00 -0.01 -0.01 2 6 0.15 0.03 0.04 -0.01 0.00 -0.00 0.02 -0.06 0.05 3 8 -0.02 0.03 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 4 1 -0.09 -0.28 0.19 -0.00 0.00 0.00 0.00 0.01 -0.00 5 1 -0.34 -0.22 -0.06 -0.02 -0.04 0.07 -0.05 0.20 -0.66 6 1 -0.52 -0.27 0.03 0.07 -0.06 -0.00 -0.22 0.67 0.02 7 8 0.03 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.00 8 1 -0.19 0.18 0.11 -0.02 0.01 0.01 -0.04 0.04 0.02 9 1 0.27 -0.27 -0.03 0.04 0.19 0.67 0.04 -0.02 0.07 10 1 0.30 -0.10 0.01 0.29 0.64 -0.03 -0.03 0.09 -0.01 19 20 21 A A A Frequencies -- 2990.7605 2993.7745 3038.7620 Red. masses -- 1.0628 1.0658 1.1044 Frc consts -- 5.6007 5.6283 6.0085 IR Inten -- 40.3743 44.2146 60.2035 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.04 -0.01 -0.01 -0.06 -0.01 -0.01 -0.01 2 6 0.03 -0.05 0.01 0.02 -0.02 0.03 0.02 -0.04 -0.08 3 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 5 1 -0.35 0.61 0.25 -0.19 0.32 0.14 -0.26 0.42 0.16 6 1 0.01 -0.02 -0.32 0.02 -0.01 -0.47 -0.01 0.01 0.81 7 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 8 1 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 1 -0.08 -0.14 0.07 0.07 0.10 -0.05 0.06 0.11 -0.04 10 1 0.01 0.00 -0.55 -0.02 -0.00 0.77 -0.00 -0.00 0.21 22 23 24 A A A Frequencies -- 3082.8050 3801.3511 3851.0736 Red. masses -- 1.0944 1.0657 1.0669 Frc consts -- 6.1282 9.0729 9.3222 IR Inten -- 29.5892 41.3503 44.6670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 -0.01 -0.03 4 1 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.84 0.16 0.51 5 1 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 1 -0.00 -0.00 -0.10 0.00 -0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 -0.00 -0.03 -0.05 0.01 -0.00 -0.00 0.00 8 1 -0.01 -0.01 0.01 0.54 0.81 -0.19 0.01 0.01 -0.00 9 1 0.49 0.77 -0.31 0.01 0.01 -0.01 -0.00 0.00 -0.00 10 1 -0.01 -0.01 -0.22 -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 -- 117.272714 324.719258 392.767945 X 0.999555 0.005570 0.029294 Y -0.005867 0.999932 0.010071 Z -0.029236 -0.010238 0.999520 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.73857 0.26673 0.22052 Rotational constants (GHZ): 15.38927 5.55785 4.59493 Zero-point vibrational energy 223604.5 (Joules/Mol) 53.44275 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 232.06 350.17 465.77 606.43 753.24 (Kelvin) 1252.29 1276.55 1506.54 1540.22 1597.41 1694.30 1812.94 1856.64 1982.56 2038.31 2077.11 2152.23 2163.99 4303.04 4307.37 4372.10 4435.47 5469.30 5540.84 Zero-point correction= 0.085166 (Hartree/Particle) Thermal correction to Energy= 0.090280 Thermal correction to Enthalpy= 0.091224 Thermal correction to Gibbs Free Energy= 0.057824 Sum of electronic and zero-point Energies= -230.255101 Sum of electronic and thermal Energies= -230.249988 Sum of electronic and thermal Enthalpies= -230.249043 Sum of electronic and thermal Free Energies= -230.282444 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.652 16.837 70.298 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.295 Rotational 0.889 2.981 24.218 Vibrational 54.874 10.876 7.785 Vibration 1 0.622 1.890 2.535 Vibration 2 0.659 1.774 1.778 Vibration 3 0.708 1.628 1.291 Vibration 4 0.784 1.424 0.887 Vibration 5 0.878 1.198 0.602 Q Log10(Q) Ln(Q) Total Bot 0.252880D-26 -26.597086 -61.242053 Total V=0 0.377334D+13 12.576726 28.958983 Vib (Bot) 0.300760D-38 -38.521779 -88.699675 Vib (Bot) 1 0.125291D+01 0.097919 0.225466 Vib (Bot) 2 0.804397D+00 -0.094529 -0.217662 Vib (Bot) 3 0.579379D+00 -0.237037 -0.545798 Vib (Bot) 4 0.416113D+00 -0.380789 -0.876800 Vib (Bot) 5 0.307318D+00 -0.512412 -1.179872 Vib (V=0) 0.448779D+01 0.652032 1.501360 Vib (V=0) 1 0.184899D+01 0.266935 0.614640 Vib (V=0) 2 0.144713D+01 0.160508 0.369582 Vib (V=0) 3 0.126530D+01 0.102193 0.235307 Vib (V=0) 4 0.115050D+01 0.060886 0.140196 Vib (V=0) 5 0.108689D+01 0.036187 0.083324 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.192056D+08 7.283428 16.770712 Rotational 0.437790D+05 4.641266 10.686910 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010181 0.000025271 0.000024558 2 6 -0.000100178 0.000000302 -0.000050564 3 8 0.000081127 0.000003000 0.000029494 4 1 -0.000002785 -0.000000317 0.000010318 5 1 0.000013156 -0.000000980 0.000000207 6 1 0.000015426 0.000002602 0.000000011 7 8 0.000005098 -0.000022151 -0.000007540 8 1 -0.000000632 0.000006283 -0.000000448 9 1 -0.000002529 -0.000001934 -0.000007420 10 1 0.000001499 -0.000012076 0.000001382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100178 RMS 0.000027544 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000087412 RMS 0.000016010 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 --- 0.00206 0.00309 0.00761 0.04690 0.04807 Eigenvalues --- 0.05512 0.06368 0.09728 0.10177 0.11889 Eigenvalues --- 0.13269 0.15450 0.16987 0.22382 0.24900 Eigenvalues --- 0.29567 0.31472 0.31838 0.32242 0.33394 Eigenvalues --- 0.37165 0.37907 0.52152 0.53354 Angle between quadratic step and forces= 69.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018548 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86134 -0.00001 0.00000 -0.00010 -0.00010 2.86124 R2 2.68354 0.00002 0.00000 0.00008 0.00008 2.68363 R3 2.06282 0.00001 0.00000 0.00001 0.00001 2.06283 R4 2.07427 -0.00001 0.00000 -0.00004 -0.00004 2.07424 R5 2.70680 0.00009 0.00000 0.00035 0.00035 2.70715 R6 2.07327 -0.00001 0.00000 -0.00004 -0.00004 2.07322 R7 2.06995 -0.00001 0.00000 -0.00004 -0.00004 2.06991 R8 1.81779 0.00001 0.00000 0.00002 0.00002 1.81781 R9 1.82450 -0.00000 0.00000 -0.00000 -0.00000 1.82450 A1 1.95414 0.00000 0.00000 -0.00000 -0.00000 1.95414 A2 1.91518 0.00000 0.00000 0.00006 0.00006 1.91524 A3 1.90755 0.00000 0.00000 0.00003 0.00003 1.90757 A4 1.86393 -0.00000 0.00000 -0.00005 -0.00005 1.86388 A5 1.93297 -0.00000 0.00000 -0.00005 -0.00005 1.93292 A6 1.88859 0.00000 0.00000 0.00002 0.00002 1.88860 A7 1.86509 0.00002 0.00000 0.00004 0.00004 1.86513 A8 1.91791 -0.00000 0.00000 0.00009 0.00009 1.91801 A9 1.91442 -0.00000 0.00000 0.00005 0.00005 1.91447 A10 1.93315 -0.00001 0.00000 -0.00016 -0.00016 1.93300 A11 1.92949 -0.00001 0.00000 -0.00017 -0.00017 1.92932 A12 1.90356 0.00001 0.00000 0.00014 0.00014 1.90370 A13 1.91112 -0.00000 0.00000 -0.00013 -0.00013 1.91099 A14 1.86578 -0.00001 0.00000 -0.00005 -0.00005 1.86572 D1 1.07993 -0.00000 0.00000 0.00024 0.00024 1.08018 D2 -3.10475 -0.00000 0.00000 0.00013 0.00013 -3.10462 D3 -1.01222 0.00000 0.00000 0.00040 0.00040 -1.01182 D4 -3.13675 -0.00000 0.00000 0.00022 0.00022 -3.13653 D5 -1.03825 -0.00000 0.00000 0.00010 0.00010 -1.03815 D6 1.05429 0.00000 0.00000 0.00037 0.00037 1.05465 D7 -1.06840 0.00000 0.00000 0.00029 0.00029 -1.06811 D8 1.03010 -0.00000 0.00000 0.00018 0.00018 1.03028 D9 3.12264 0.00001 0.00000 0.00044 0.00044 3.12308 D10 -0.91108 -0.00000 0.00000 -0.00061 -0.00061 -0.91170 D11 -3.00777 -0.00001 0.00000 -0.00065 -0.00065 -3.00842 D12 1.22280 -0.00000 0.00000 -0.00062 -0.00062 1.22218 D13 -2.88493 0.00000 0.00000 -0.00007 -0.00007 -2.88500 D14 1.30955 -0.00001 0.00000 -0.00012 -0.00012 1.30944 D15 -0.80250 0.00000 0.00000 -0.00008 -0.00008 -0.80258 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000621 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-2.587266D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4201 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0977 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4324 -DE/DX = 0.0001 ! ! R6 R(2,5) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0954 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9619 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9655 -DE/DX = 0.0 ! ! A1 A(2,1,7) 111.9638 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.7317 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.2943 -DE/DX = 0.0 ! ! A4 A(7,1,9) 106.7953 -DE/DX = 0.0 ! ! A5 A(7,1,10) 110.7511 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.208 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.862 -DE/DX = 0.0 ! ! A8 A(1,2,5) 109.8884 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.6884 -DE/DX = 0.0 ! ! A10 A(3,2,5) 110.7616 -DE/DX = 0.0 ! ! A11 A(3,2,6) 110.5517 -DE/DX = 0.0 ! ! A12 A(5,2,6) 109.0658 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.4993 -DE/DX = 0.0 ! ! A14 A(1,7,8) 106.9011 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 61.8756 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -177.8893 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -57.9958 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -179.7225 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -59.4874 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 60.4061 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -61.2146 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) 59.0205 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) 178.914 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -52.2012 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) -172.3325 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) 70.0613 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -165.2943 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 75.0319 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -45.9797 -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 0.987754D+00 0.251062D+01 0.837452D+01 x -0.272747D+00 -0.693254D+00 -0.231244D+01 y 0.278007D+00 0.706622D+00 0.235704D+01 z 0.907733D+00 0.230723D+01 0.769608D+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 0.361026D+02 0.534985D+01 0.595251D+01 aniso 0.472659D+01 0.700408D+00 0.779309D+00 xx 0.358565D+02 0.531338D+01 0.591193D+01 yx -0.161872D+01 -0.239870D+00 -0.266891D+00 yy 0.344604D+02 0.510651D+01 0.568176D+01 zx 0.100899D+01 0.149517D+00 0.166360D+00 zy 0.804430D+00 0.119204D+00 0.132633D+00 zz 0.379909D+02 0.562967D+01 0.626385D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01428710 0.07253573 -0.01174641 6 0.74455329 -0.72446553 2.62950215 8 3.45028266 -0.77325635 2.68799270 1 4.00912695 -1.67433027 4.16451389 1 0.00378606 0.62864719 4.01470397 1 -0.02511357 -2.60172361 3.03965098 8 0.82626103 -1.67406861 -1.86761837 1 2.61360784 -1.91864542 -1.59490178 1 -2.07090570 0.14817900 -0.15251887 1 0.73189530 1.96936996 -0.39624934 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.987754D+00 0.251062D+01 0.837452D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.987754D+00 0.251062D+01 0.837452D+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 0.361026D+02 0.534985D+01 0.595251D+01 aniso 0.472659D+01 0.700408D+00 0.779309D+00 xx 0.364441D+02 0.540046D+01 0.600882D+01 yx -0.177061D+01 -0.262377D+00 -0.291934D+00 yy 0.341596D+02 0.506193D+01 0.563215D+01 zx 0.101225D+01 0.150000D+00 0.166898D+00 zy 0.242295D+00 0.359044D-01 0.399491D-01 zz 0.377041D+02 0.558718D+01 0.621657D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\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 aGg'\\0,1\C,-0.0039890853,0.0347440 647,-0.0186033826\C,-0.021405617,0.0400462985,1.4954409684\O,1.3439223 522,0.0819917022,1.926515837\H,1.3928381453,-0.14326469,2.8604220023\H ,-0.5712356778,0.916959282,1.8593017821\H,-0.5126762035,-0.8677559967, 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ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 6 minutes 3.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 23.6 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 17:25:37 2026.