Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385333/Gau-529170.inp" -scrdir="/scratch/webmo-1704971/385333/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 529171. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 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 g'Gg' --------------------------- 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 1.52038 B2 1.42057 B3 0.96387 B4 1.09925 B5 1.09444 B6 1.42057 B7 0.96387 B8 1.09925 B9 1.09444 A1 114.37142 A2 109.14174 A3 108.26321 A4 110.15285 A5 114.37142 A6 109.14174 A7 108.26321 A8 110.15285 D1 -60. D2 124.61441 D3 -118.49325 D4 53.54566 D5 -60. D6 178.16008 D7 -64.94759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5204 estimate D2E/DX2 ! ! R2 R(1,7) 1.4206 estimate D2E/DX2 ! ! R3 R(1,9) 1.0993 estimate D2E/DX2 ! ! R4 R(1,10) 1.0944 estimate D2E/DX2 ! ! R5 R(2,3) 1.4206 estimate D2E/DX2 ! ! R6 R(2,5) 1.0993 estimate D2E/DX2 ! ! R7 R(2,6) 1.0944 estimate D2E/DX2 ! ! R8 R(3,4) 0.9639 estimate D2E/DX2 ! ! R9 R(7,8) 0.9639 estimate D2E/DX2 ! ! A1 A(2,1,7) 114.3714 estimate D2E/DX2 ! ! A2 A(2,1,9) 108.2632 estimate D2E/DX2 ! ! A3 A(2,1,10) 110.1529 estimate D2E/DX2 ! ! A4 A(7,1,9) 111.2261 estimate D2E/DX2 ! ! A5 A(7,1,10) 105.4128 estimate D2E/DX2 ! ! A6 A(9,1,10) 107.1734 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.3714 estimate D2E/DX2 ! ! A8 A(1,2,5) 108.2632 estimate D2E/DX2 ! ! A9 A(1,2,6) 110.1529 estimate D2E/DX2 ! ! A10 A(3,2,5) 111.2261 estimate D2E/DX2 ! ! A11 A(3,2,6) 105.4128 estimate D2E/DX2 ! ! A12 A(5,2,6) 107.1734 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.1417 estimate D2E/DX2 ! ! A14 A(1,7,8) 109.1417 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 53.5457 estimate D2E/DX2 ! ! D2 D(7,1,2,5) 178.1601 estimate D2E/DX2 ! ! D3 D(7,1,2,6) -64.9476 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 178.1601 estimate D2E/DX2 ! ! D5 D(9,1,2,5) -57.2255 estimate D2E/DX2 ! ! D6 D(9,1,2,6) 59.6668 estimate D2E/DX2 ! ! D7 D(10,1,2,3) -64.9476 estimate D2E/DX2 ! ! D8 D(10,1,2,5) 59.6668 estimate D2E/DX2 ! ! D9 D(10,1,2,6) 176.5592 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -60.0 estimate D2E/DX2 ! ! D11 D(9,1,7,8) 176.9732 estimate D2E/DX2 ! ! D12 D(10,1,7,8) 61.1467 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -60.0 estimate D2E/DX2 ! ! D14 D(5,2,3,4) 176.9732 estimate D2E/DX2 ! ! D15 D(6,2,3,4) 61.1467 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 1.520382 3 8 0 1.293985 0.000000 2.106582 4 1 0 1.769755 -0.788585 1.822285 5 1 0 -0.592976 0.859105 1.864869 6 1 0 -0.490141 -0.902982 1.897444 7 8 0 0.768862 -1.040792 -0.586200 8 1 0 1.685840 -0.954906 -0.301903 9 1 0 -1.043340 -0.033516 -0.344486 10 1 0 0.435063 0.930771 -0.377061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520382 0.000000 3 O 2.472263 1.420573 0.000000 4 H 2.659817 1.960879 0.963871 0.000000 5 H 2.137151 1.099251 2.087368 2.880832 0.000000 6 H 2.157755 1.094436 2.010528 2.264038 1.765386 7 O 1.420573 2.472263 2.934293 2.620342 3.387026 8 H 1.960879 2.659817 2.620342 2.132342 3.630225 9 H 1.099251 2.137151 3.387026 3.630225 2.425046 10 H 1.094436 2.157755 2.787932 3.094304 2.467438 6 7 8 9 10 6 H 0.000000 7 O 2.787932 0.000000 8 H 3.094304 0.963871 0.000000 9 H 2.467438 2.087368 2.880832 0.000000 10 H 3.064642 2.010528 2.264038 1.765386 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.536008 -0.539060 0.601775 2 6 0 0.536008 0.539060 0.601775 3 8 0 0.536008 1.365728 -0.553494 4 1 0 0.682828 0.818820 -1.333483 5 1 0 0.424420 1.135817 1.518171 6 1 0 1.530108 0.082327 0.632621 7 8 0 -0.536008 -1.365728 -0.553494 8 1 0 -0.682828 -0.818820 -1.333483 9 1 0 -0.424420 -1.135817 1.518171 10 1 0 -1.530108 -0.082327 0.632621 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2547293 5.4508585 4.4115516 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4557763584 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.18D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -230.333027167 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13790 -19.13790 -10.22633 -10.22609 -1.04970 Alpha occ. eigenvalues -- -1.02759 -0.75265 -0.63805 -0.53171 -0.52376 Alpha occ. eigenvalues -- -0.47906 -0.43311 -0.42607 -0.37685 -0.33317 Alpha occ. eigenvalues -- -0.31132 -0.27983 Alpha virt. eigenvalues -- -0.01533 0.01217 0.02804 0.04366 0.05309 Alpha virt. eigenvalues -- 0.07108 0.07999 0.11031 0.11201 0.14454 Alpha virt. eigenvalues -- 0.15808 0.16186 0.17414 0.18540 0.19340 Alpha virt. eigenvalues -- 0.21615 0.22179 0.22340 0.24739 0.24925 Alpha virt. eigenvalues -- 0.25527 0.28176 0.28639 0.29135 0.32390 Alpha virt. eigenvalues -- 0.42900 0.43948 0.47693 0.48510 0.51516 Alpha virt. eigenvalues -- 0.52603 0.54464 0.58130 0.62884 0.63801 Alpha virt. eigenvalues -- 0.65883 0.67527 0.70959 0.71773 0.82454 Alpha virt. eigenvalues -- 0.83033 0.90010 0.96076 0.96523 0.98965 Alpha virt. eigenvalues -- 1.02636 1.03927 1.04150 1.08227 1.12129 Alpha virt. eigenvalues -- 1.18576 1.18713 1.22031 1.31673 1.33179 Alpha virt. eigenvalues -- 1.34524 1.36804 1.41914 1.45354 1.50132 Alpha virt. eigenvalues -- 1.53443 1.67162 1.69932 1.71966 1.73544 Alpha virt. eigenvalues -- 1.80248 1.80874 1.82970 1.93044 1.95288 Alpha virt. eigenvalues -- 2.05542 2.10557 2.11012 2.14489 2.16990 Alpha virt. eigenvalues -- 2.20556 2.24796 2.27088 2.30413 2.40710 Alpha virt. eigenvalues -- 2.47204 2.53142 2.53724 2.58853 2.62901 Alpha virt. eigenvalues -- 2.70128 2.73571 2.79407 2.80316 2.92767 Alpha virt. eigenvalues -- 3.01116 3.14658 3.27945 3.31743 3.32687 Alpha virt. eigenvalues -- 3.37758 3.40682 3.46283 3.48829 3.51748 Alpha virt. eigenvalues -- 3.55087 3.55601 3.86614 3.89815 4.20236 Alpha virt. eigenvalues -- 4.20581 4.42298 5.02426 5.04469 5.33410 Alpha virt. eigenvalues -- 5.40813 5.75441 5.76405 6.85524 6.87147 Alpha virt. eigenvalues -- 6.95676 6.98714 7.01388 7.04573 7.13152 Alpha virt. eigenvalues -- 7.15207 7.30466 7.31368 23.88336 23.95919 Alpha virt. eigenvalues -- 49.91932 49.93425 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.876322 0.272680 0.008066 -0.036671 -0.050672 -0.031015 2 C 0.272680 4.876322 0.143849 0.015229 0.421261 0.411921 3 O 0.008066 0.143849 8.128325 0.245863 -0.045827 -0.049100 4 H -0.036671 0.015229 0.245863 0.509802 0.010886 -0.012184 5 H -0.050672 0.421261 -0.045827 0.010886 0.593034 -0.044197 6 H -0.031015 0.411921 -0.049100 -0.012184 -0.044197 0.620644 7 O 0.143849 0.008066 -0.021887 0.015057 0.007948 -0.005089 8 H 0.015229 -0.036671 0.015057 0.010209 0.000271 0.000940 9 H 0.421261 -0.050672 0.007948 0.000271 0.001360 -0.006009 10 H 0.411921 -0.031015 -0.005089 0.000940 -0.006009 0.008460 7 8 9 10 1 C 0.143849 0.015229 0.421261 0.411921 2 C 0.008066 -0.036671 -0.050672 -0.031015 3 O -0.021887 0.015057 0.007948 -0.005089 4 H 0.015057 0.010209 0.000271 0.000940 5 H 0.007948 0.000271 0.001360 -0.006009 6 H -0.005089 0.000940 -0.006009 0.008460 7 O 8.128325 0.245863 -0.045827 -0.049100 8 H 0.245863 0.509802 0.010886 -0.012184 9 H -0.045827 0.010886 0.593034 -0.044197 10 H -0.049100 -0.012184 -0.044197 0.620644 Mulliken charges: 1 1 C -0.030969 2 C -0.030969 3 O -0.427206 4 H 0.240599 5 H 0.111946 6 H 0.105630 7 O -0.427206 8 H 0.240599 9 H 0.111946 10 H 0.105630 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.186607 2 C 0.186607 3 O -0.186607 7 O -0.186607 Electronic spatial extent (au): = 306.9156 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.1612 Tot= 0.1612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4874 YY= -33.6203 ZZ= -19.8883 XY= -1.4971 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8446 YY= -7.2883 ZZ= 6.4437 XY= -1.4971 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -10.9695 XYY= 0.0000 XXY= -0.0000 XXZ= -2.2245 XZZ= -0.0000 YZZ= -0.0000 YYZ= 4.9540 XYZ= 0.3261 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.6081 YYYY= -214.7311 ZZZZ= -86.1718 XXXY= -41.6824 XXXZ= -0.0000 YYYX= -46.5210 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -51.6388 XXZZ= -30.6798 YYZZ= -45.6423 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -9.7930 N-N= 1.324557763584D+02 E-N=-8.056648570583D+02 KE= 2.294892171565D+02 Symmetry A KE= 1.158660189139D+02 Symmetry B KE= 1.136231982426D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009023670 0.015801819 -0.000775525 2 6 -0.007348186 -0.016647171 0.000775525 3 8 0.006414774 0.014483528 -0.001445297 4 1 -0.003551424 -0.000997508 0.002020690 5 1 0.010058177 -0.000667869 0.002572438 6 1 -0.007842817 -0.000669076 -0.003749057 7 8 -0.007838003 -0.013765450 0.001445297 8 1 -0.001307865 0.003449221 -0.002020690 9 1 0.006513575 -0.007693265 -0.002572438 10 1 -0.004121902 0.006705770 0.003749057 ------------------------------------------------------------------- Cartesian Forces: Max 0.016647171 RMS 0.007241871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010530643 RMS 0.004415838 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 --- 0.00496 0.01420 0.01420 0.04690 0.04690 Eigenvalues --- 0.05918 0.05918 0.11854 0.11854 0.14106 Eigenvalues --- 0.14106 0.16000 0.16000 0.22056 0.22056 Eigenvalues --- 0.30330 0.33765 0.33765 0.34305 0.34305 Eigenvalues --- 0.42374 0.42374 0.54649 0.54649 RFO step: Lambda=-8.91985519D-03 EMin= 4.96328045D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05645756 RMS(Int)= 0.00228130 Iteration 2 RMS(Cart)= 0.00245812 RMS(Int)= 0.00121882 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00121881 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00121881 ClnCor: largest displacement from symmetrization is 6.31D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87311 0.00017 0.00000 0.00056 0.00056 2.87367 R2 2.68449 0.00284 0.00000 0.00658 0.00658 2.69107 R3 2.07728 -0.00514 0.00000 -0.01484 -0.01484 2.06245 R4 2.06818 0.00277 0.00000 0.00788 0.00788 2.07606 R5 2.68449 0.00284 0.00000 0.00658 0.00658 2.69107 R6 2.07728 -0.00514 0.00000 -0.01484 -0.01484 2.06245 R7 2.06818 0.00277 0.00000 0.00788 0.00788 2.07606 R8 1.82145 -0.00153 0.00000 -0.00276 -0.00276 1.81869 R9 1.82145 -0.00153 0.00000 -0.00276 -0.00276 1.81869 A1 1.99616 -0.00144 0.00000 -0.00839 -0.01031 1.98585 A2 1.88955 0.00394 0.00000 -0.00405 -0.00634 1.88321 A3 1.92253 -0.00353 0.00000 0.00511 0.00382 1.92635 A4 1.94126 -0.00797 0.00000 -0.09601 -0.09692 1.84434 A5 1.83980 0.00868 0.00000 0.09750 0.09741 1.93721 A6 1.87053 0.00035 0.00000 0.00932 0.01088 1.88141 A7 1.99616 -0.00144 0.00000 -0.00839 -0.01031 1.98585 A8 1.88955 0.00394 0.00000 -0.00405 -0.00634 1.88321 A9 1.92253 -0.00353 0.00000 0.00511 0.00382 1.92635 A10 1.94126 -0.00797 0.00000 -0.09601 -0.09692 1.84434 A11 1.83980 0.00868 0.00000 0.09750 0.09741 1.93721 A12 1.87053 0.00035 0.00000 0.00932 0.01088 1.88141 A13 1.90488 -0.00366 0.00000 -0.02168 -0.02168 1.88321 A14 1.90488 -0.00366 0.00000 -0.02168 -0.02168 1.88321 D1 0.93455 0.01053 0.00000 0.15951 0.15916 1.09371 D2 3.10948 0.00213 0.00000 0.02466 0.02465 3.13413 D3 -1.13355 0.00287 0.00000 0.03635 0.03618 -1.09737 D4 3.10948 0.00213 0.00000 0.02466 0.02465 3.13413 D5 -0.99877 -0.00626 0.00000 -0.11019 -0.10985 -1.10862 D6 1.04138 -0.00553 0.00000 -0.09850 -0.09832 0.94306 D7 -1.13355 0.00287 0.00000 0.03635 0.03618 -1.09737 D8 1.04138 -0.00553 0.00000 -0.09850 -0.09832 0.94306 D9 3.08154 -0.00479 0.00000 -0.08680 -0.08680 2.99474 D10 -1.04720 -0.00291 0.00000 -0.13581 -0.13518 -1.18237 D11 3.08877 -0.00075 0.00000 -0.04794 -0.05086 3.03791 D12 1.06721 -0.00213 0.00000 -0.06657 -0.06428 1.00293 D13 -1.04720 -0.00291 0.00000 -0.13581 -0.13518 -1.18237 D14 3.08877 -0.00075 0.00000 -0.04794 -0.05086 3.03791 D15 1.06721 -0.00213 0.00000 -0.06657 -0.06428 1.00293 Item Value Threshold Converged? Maximum Force 0.010531 0.000450 NO RMS Force 0.004416 0.000300 NO Maximum Displacement 0.150039 0.001800 NO RMS Displacement 0.057642 0.001200 NO Predicted change in Energy=-5.120234D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026746 0.015598 0.000296 2 6 0 0.003346 -0.030781 1.520086 3 8 0 1.293351 0.054947 2.117130 4 1 0 1.773164 -0.751030 1.901683 5 1 0 -0.544107 0.844537 1.874018 6 1 0 -0.532391 -0.924886 1.867215 7 8 0 0.724291 -1.072930 -0.596748 8 1 0 1.657658 -0.979961 -0.381300 9 1 0 -1.002586 -0.064166 -0.353635 10 1 0 0.427577 0.977768 -0.346833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520678 0.000000 3 O 2.467149 1.424052 0.000000 4 H 2.693133 1.948494 0.962411 0.000000 5 H 2.126934 1.091400 2.014649 2.813600 0.000000 6 H 2.163916 1.098606 2.087070 2.312357 1.769475 7 O 1.424052 2.467149 2.993505 2.728719 3.374937 8 H 1.948494 2.693133 2.728719 2.297338 3.641844 9 H 1.091400 2.126934 3.374937 3.641844 2.449160 10 H 1.098606 2.163916 2.769888 3.139294 2.427777 6 7 8 9 10 6 H 0.000000 7 O 2.769888 0.000000 8 H 3.139294 0.962411 0.000000 9 H 2.427777 2.014649 2.813600 0.000000 10 H 3.073050 2.087070 2.312357 1.769475 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580076 -0.491556 0.579454 2 6 0 0.580076 0.491556 0.579454 3 8 0 0.580076 1.379775 -0.533646 4 1 0 0.758965 0.862214 -1.325078 5 1 0 0.482585 1.125481 1.462511 6 1 0 1.535872 -0.044802 0.655006 7 8 0 -0.580076 -1.379775 -0.533646 8 1 0 -0.758965 -0.862214 -1.325078 9 1 0 -0.482585 -1.125481 1.462511 10 1 0 -1.535872 0.044802 0.655006 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6392324 5.2653787 4.3810808 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0807825205 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.13D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385333/Gau-529171.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999811 -0.000000 0.000000 0.019449 Ang= 2.23 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -230.337332658 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003437091 0.001733793 0.000061098 2 6 -0.003436800 0.001734369 -0.000061098 3 8 0.001349541 -0.000424172 -0.002847717 4 1 0.000873199 -0.001641540 0.002286247 5 1 -0.000711108 0.000285220 0.001174811 6 1 0.001987958 0.000170574 -0.001013703 7 8 0.001143048 -0.000833442 0.002847717 8 1 0.001839180 0.000273033 -0.002286247 9 1 -0.000651939 0.000402493 -0.001174811 10 1 0.001044011 -0.001700327 0.001013703 ------------------------------------------------------------------- Cartesian Forces: Max 0.003437091 RMS 0.001645073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002392218 RMS 0.001162052 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.31D-03 DEPred=-5.12D-03 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 3.98D-01 DXNew= 5.0454D-01 1.1925D+00 Trust test= 8.41D-01 RLast= 3.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00495 0.01309 0.01420 0.04714 0.05842 Eigenvalues --- 0.05988 0.06199 0.11774 0.11787 0.13750 Eigenvalues --- 0.14078 0.16000 0.16646 0.21999 0.22085 Eigenvalues --- 0.30334 0.33765 0.33858 0.34305 0.34588 Eigenvalues --- 0.42224 0.42374 0.54649 0.54774 RFO step: Lambda=-1.00452895D-03 EMin= 4.95364888D-03 Quartic linear search produced a step of -0.03472. Iteration 1 RMS(Cart)= 0.03921546 RMS(Int)= 0.00197262 Iteration 2 RMS(Cart)= 0.00189242 RMS(Int)= 0.00004643 Iteration 3 RMS(Cart)= 0.00000387 RMS(Int)= 0.00004636 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004636 ClnCor: largest displacement from symmetrization is 5.45D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87367 -0.00047 -0.00002 -0.00141 -0.00142 2.87224 R2 2.69107 0.00165 -0.00023 0.00450 0.00427 2.69534 R3 2.06245 0.00097 0.00052 0.00102 0.00154 2.06399 R4 2.07606 -0.00143 -0.00027 -0.00308 -0.00335 2.07272 R5 2.69107 0.00165 -0.00023 0.00450 0.00427 2.69534 R6 2.06245 0.00097 0.00052 0.00102 0.00154 2.06399 R7 2.07606 -0.00143 -0.00027 -0.00308 -0.00335 2.07272 R8 1.81869 0.00130 0.00010 0.00196 0.00205 1.82075 R9 1.81869 0.00130 0.00010 0.00196 0.00205 1.82075 A1 1.98585 -0.00119 0.00036 -0.00808 -0.00770 1.97815 A2 1.88321 0.00094 0.00022 0.01148 0.01179 1.89500 A3 1.92635 0.00008 -0.00013 -0.00490 -0.00506 1.92129 A4 1.84434 0.00068 0.00336 -0.00131 0.00212 1.84646 A5 1.93721 -0.00046 -0.00338 -0.00243 -0.00589 1.93131 A6 1.88141 0.00008 -0.00038 0.00682 0.00640 1.88781 A7 1.98585 -0.00119 0.00036 -0.00808 -0.00770 1.97815 A8 1.88321 0.00094 0.00022 0.01148 0.01179 1.89500 A9 1.92635 0.00008 -0.00013 -0.00490 -0.00506 1.92129 A10 1.84434 0.00068 0.00336 -0.00131 0.00212 1.84646 A11 1.93721 -0.00046 -0.00338 -0.00243 -0.00589 1.93131 A12 1.88141 0.00008 -0.00038 0.00682 0.00640 1.88781 A13 1.88321 0.00239 0.00075 0.01174 0.01249 1.89570 A14 1.88321 0.00239 0.00075 0.01174 0.01249 1.89570 D1 1.09371 -0.00167 -0.00553 -0.04002 -0.04548 1.04822 D2 3.13413 -0.00090 -0.00086 -0.03882 -0.03966 3.09447 D3 -1.09737 -0.00020 -0.00126 -0.02660 -0.02784 -1.12521 D4 3.13413 -0.00090 -0.00086 -0.03882 -0.03966 3.09447 D5 -1.10862 -0.00013 0.00381 -0.03762 -0.03383 -1.14246 D6 0.94306 0.00057 0.00341 -0.02540 -0.02201 0.92105 D7 -1.09737 -0.00020 -0.00126 -0.02660 -0.02784 -1.12521 D8 0.94306 0.00057 0.00341 -0.02540 -0.02201 0.92105 D9 2.99474 0.00127 0.00301 -0.01317 -0.01019 2.98455 D10 -1.18237 -0.00061 0.00469 -0.08675 -0.08210 -1.26447 D11 3.03791 -0.00155 0.00177 -0.09548 -0.09362 2.94428 D12 1.00293 -0.00181 0.00223 -0.10159 -0.09941 0.90352 D13 -1.18237 -0.00061 0.00469 -0.08675 -0.08210 -1.26447 D14 3.03791 -0.00155 0.00177 -0.09548 -0.09362 2.94428 D15 1.00293 -0.00181 0.00223 -0.10159 -0.09941 0.90352 Item Value Threshold Converged? Maximum Force 0.002392 0.000450 NO RMS Force 0.001162 0.000300 NO Maximum Displacement 0.102660 0.001800 NO RMS Displacement 0.038791 0.001200 NO Predicted change in Energy=-5.387156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016434 0.009131 0.000388 2 6 0 0.002421 -0.018644 1.519994 3 8 0 1.304635 0.045300 2.098364 4 1 0 1.746203 -0.799141 1.956008 5 1 0 -0.526273 0.866967 1.879309 6 1 0 -0.535704 -0.905817 1.875509 7 8 0 0.738754 -1.076275 -0.577982 8 1 0 1.680336 -0.929690 -0.435625 9 1 0 -1.010030 -0.091838 -0.358927 10 1 0 0.410271 0.969103 -0.355126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519924 0.000000 3 O 2.462168 1.426311 0.000000 4 H 2.733103 1.959607 0.963498 0.000000 5 H 2.135593 1.092214 2.018749 2.818856 0.000000 6 H 2.158255 1.096834 2.083539 2.285817 1.772814 7 O 1.426311 2.462168 2.956515 2.740960 3.378574 8 H 1.959607 2.733103 2.740960 2.396099 3.668245 9 H 1.092214 2.135593 3.378574 3.668245 2.482545 10 H 1.096834 2.158255 2.770002 3.201990 2.424923 6 7 8 9 10 6 H 0.000000 7 O 2.770002 0.000000 8 H 3.201990 0.963498 0.000000 9 H 2.424923 2.018749 2.818856 0.000000 10 H 3.063646 2.083539 2.285817 1.772814 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575564 -0.496255 0.589834 2 6 0 0.575564 0.496255 0.589834 3 8 0 0.575564 1.361606 -0.543979 4 1 0 0.840623 0.853625 -1.318593 5 1 0 0.473549 1.147392 1.460779 6 1 0 1.531409 -0.035604 0.670640 7 8 0 -0.575564 -1.361606 -0.543979 8 1 0 -0.840623 -0.853625 -1.318593 9 1 0 -0.473549 -1.147392 1.460779 10 1 0 -1.531409 0.035604 0.670640 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3679872 5.3482064 4.4105967 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1164942507 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.07D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385333/Gau-529171.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000892 Ang= 0.10 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -230.338105479 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000302542 0.001061400 -0.000731571 2 6 -0.001033481 -0.000387321 0.000731571 3 8 0.001334317 0.000224874 -0.002175032 4 1 -0.001056879 -0.000494772 0.000978680 5 1 -0.000568553 -0.000248111 0.000603008 6 1 0.000873786 0.000011824 -0.000241834 7 8 0.000611954 -0.001206848 0.002175032 8 1 -0.000230018 0.001144065 -0.000978680 9 1 -0.000138261 0.000604728 -0.000603008 10 1 0.000509677 -0.000709839 0.000241834 ------------------------------------------------------------------- Cartesian Forces: Max 0.002175032 RMS 0.000902042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002102381 RMS 0.000756908 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= -7.73D-04 DEPred=-5.39D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 8.4853D-01 7.3945D-01 Trust test= 1.43D+00 RLast= 2.46D-01 DXMaxT set to 7.39D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00491 0.00588 0.01420 0.04795 0.05694 Eigenvalues --- 0.05949 0.06004 0.11718 0.11751 0.14007 Eigenvalues --- 0.14037 0.16000 0.18529 0.22087 0.23052 Eigenvalues --- 0.30348 0.33765 0.33847 0.34305 0.34474 Eigenvalues --- 0.42374 0.43436 0.54649 0.55404 RFO step: Lambda=-4.37478240D-04 EMin= 4.91149867D-03 Quartic linear search produced a step of 0.93707. Iteration 1 RMS(Cart)= 0.04807763 RMS(Int)= 0.00436055 Iteration 2 RMS(Cart)= 0.00428528 RMS(Int)= 0.00012856 Iteration 3 RMS(Cart)= 0.00002514 RMS(Int)= 0.00012749 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012749 ClnCor: largest displacement from symmetrization is 7.43D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87224 -0.00008 -0.00134 0.00024 -0.00110 2.87115 R2 2.69534 -0.00024 0.00400 -0.00258 0.00142 2.69675 R3 2.06399 0.00027 0.00144 -0.00071 0.00073 2.06472 R4 2.07272 -0.00052 -0.00314 -0.00044 -0.00358 2.06913 R5 2.69534 -0.00024 0.00400 -0.00258 0.00142 2.69675 R6 2.06399 0.00027 0.00144 -0.00071 0.00073 2.06472 R7 2.07272 -0.00052 -0.00314 -0.00044 -0.00358 2.06913 R8 1.82075 -0.00020 0.00192 -0.00200 -0.00007 1.82068 R9 1.82075 -0.00020 0.00192 -0.00200 -0.00007 1.82068 A1 1.97815 -0.00210 -0.00722 -0.01740 -0.02472 1.95343 A2 1.89500 0.00073 0.01105 0.00749 0.01858 1.91358 A3 1.92129 0.00070 -0.00474 0.00469 -0.00036 1.92093 A4 1.84646 0.00089 0.00199 0.00400 0.00617 1.85264 A5 1.93131 0.00017 -0.00552 0.00171 -0.00410 1.92721 A6 1.88781 -0.00031 0.00599 0.00030 0.00622 1.89403 A7 1.97815 -0.00210 -0.00722 -0.01740 -0.02472 1.95343 A8 1.89500 0.00073 0.01105 0.00749 0.01858 1.91358 A9 1.92129 0.00070 -0.00474 0.00469 -0.00036 1.92093 A10 1.84646 0.00089 0.00199 0.00400 0.00617 1.85264 A11 1.93131 0.00017 -0.00552 0.00171 -0.00410 1.92721 A12 1.88781 -0.00031 0.00599 0.00030 0.00622 1.89403 A13 1.89570 -0.00101 0.01171 -0.02078 -0.00908 1.88662 A14 1.89570 -0.00101 0.01171 -0.02078 -0.00908 1.88662 D1 1.04822 -0.00077 -0.04262 0.00985 -0.03256 1.01566 D2 3.09447 -0.00045 -0.03716 0.00931 -0.02782 3.06665 D3 -1.12521 0.00003 -0.02609 0.01684 -0.00917 -1.13438 D4 3.09447 -0.00045 -0.03716 0.00931 -0.02782 3.06665 D5 -1.14246 -0.00012 -0.03171 0.00877 -0.02308 -1.16554 D6 0.92105 0.00035 -0.02063 0.01631 -0.00443 0.91662 D7 -1.12521 0.00003 -0.02609 0.01684 -0.00917 -1.13438 D8 0.92105 0.00035 -0.02063 0.01631 -0.00443 0.91662 D9 2.98455 0.00082 -0.00955 0.02384 0.01422 2.99877 D10 -1.26447 -0.00054 -0.07693 -0.05750 -0.13453 -1.39900 D11 2.94428 -0.00083 -0.08773 -0.05951 -0.14727 2.79702 D12 0.90352 -0.00106 -0.09315 -0.06300 -0.15604 0.74748 D13 -1.26447 -0.00054 -0.07693 -0.05750 -0.13453 -1.39900 D14 2.94428 -0.00083 -0.08773 -0.05951 -0.14727 2.79702 D15 0.90352 -0.00106 -0.09315 -0.06300 -0.15604 0.74748 Item Value Threshold Converged? Maximum Force 0.002102 0.000450 NO RMS Force 0.000757 0.000300 NO Maximum Displacement 0.130066 0.001800 NO RMS Displacement 0.047159 0.001200 NO Predicted change in Energy=-5.176573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008239 0.003086 0.000546 2 6 0 0.002414 -0.008461 1.519836 3 8 0 1.323133 0.041145 2.058111 4 1 0 1.695646 -0.846539 2.019286 5 1 0 -0.510984 0.881364 1.891879 6 1 0 -0.526640 -0.894133 1.886683 7 8 0 0.753087 -1.088684 -0.537729 8 1 0 1.688420 -0.860862 -0.498904 9 1 0 -1.012526 -0.112690 -0.371497 10 1 0 0.406259 0.954870 -0.366301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519345 0.000000 3 O 2.442124 1.427060 0.000000 4 H 2.764872 1.954191 0.963461 0.000000 5 H 2.148978 1.092603 2.024250 2.805548 0.000000 6 H 2.156063 1.094938 2.079854 2.226747 1.775573 7 O 1.427060 2.442124 2.887881 2.735942 3.373717 8 H 1.954191 2.764872 2.735942 2.518241 3.686268 9 H 1.092603 2.148978 3.373717 3.686268 2.522412 10 H 1.094938 2.156063 2.748331 3.255552 2.438466 6 7 8 9 10 6 H 0.000000 7 O 2.748331 0.000000 8 H 3.255552 0.963461 0.000000 9 H 2.438466 2.024250 2.805548 0.000000 10 H 3.060236 2.079854 2.226747 1.775573 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585230 -0.484364 0.600647 2 6 0 0.585230 0.484364 0.600647 3 8 0 0.585230 1.320027 -0.556145 4 1 0 0.957935 0.817157 -1.288586 5 1 0 0.507055 1.154788 1.459834 6 1 0 1.528674 -0.066469 0.674031 7 8 0 -0.585230 -1.320027 -0.556145 8 1 0 -0.957935 -0.817157 -1.288586 9 1 0 -0.507055 -1.154788 1.459834 10 1 0 -1.528674 0.066469 0.674031 --------------------------------------------------------------------- Rotational constants (GHZ): 15.0384497 5.5130852 4.5044454 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.5383744182 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.86D-05 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385333/Gau-529171.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999938 0.000000 0.000000 0.011168 Ang= 1.28 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -230.338590600 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067151 -0.000639130 -0.000493892 2 6 0.000474172 0.000433771 0.000493892 3 8 0.001037504 -0.000496887 -0.000033441 4 1 -0.000281180 0.000553704 0.000074826 5 1 -0.000884003 -0.000383703 -0.000071560 6 1 -0.000326452 -0.000067164 0.000057910 7 8 0.001016128 -0.000539255 0.000033441 8 1 -0.000612433 -0.000102839 -0.000074826 9 1 -0.000216634 0.000939020 0.000071560 10 1 -0.000139950 0.000302483 -0.000057910 ------------------------------------------------------------------- Cartesian Forces: Max 0.001037504 RMS 0.000477553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000717304 RMS 0.000322389 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 3 4 DE= -4.85D-04 DEPred=-5.18D-04 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 1.2436D+00 1.0986D+00 Trust test= 9.37D-01 RLast= 3.66D-01 DXMaxT set to 1.10D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00486 0.00653 0.01420 0.04968 0.05887 Eigenvalues --- 0.05909 0.05951 0.11634 0.11656 0.13930 Eigenvalues --- 0.13987 0.16000 0.18501 0.22069 0.22430 Eigenvalues --- 0.30378 0.33765 0.33843 0.34305 0.34533 Eigenvalues --- 0.42374 0.43691 0.54649 0.55399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-6.53296260D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05779 -0.05779 Iteration 1 RMS(Cart)= 0.01491407 RMS(Int)= 0.00009675 Iteration 2 RMS(Cart)= 0.00011627 RMS(Int)= 0.00000629 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000629 ClnCor: largest displacement from symmetrization is 2.27D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87115 0.00052 -0.00006 0.00168 0.00161 2.87276 R2 2.69675 0.00072 0.00008 0.00191 0.00199 2.69874 R3 2.06472 0.00008 0.00004 0.00028 0.00032 2.06504 R4 2.06913 0.00023 -0.00021 0.00060 0.00039 2.06952 R5 2.69675 0.00072 0.00008 0.00191 0.00199 2.69874 R6 2.06472 0.00008 0.00004 0.00028 0.00032 2.06504 R7 2.06913 0.00023 -0.00021 0.00060 0.00039 2.06952 R8 1.82068 -0.00062 -0.00000 -0.00103 -0.00104 1.81964 R9 1.82068 -0.00062 -0.00000 -0.00103 -0.00104 1.81964 A1 1.95343 -0.00027 -0.00143 0.00008 -0.00136 1.95208 A2 1.91358 -0.00013 0.00107 -0.00110 -0.00003 1.91355 A3 1.92093 -0.00001 -0.00002 -0.00152 -0.00155 1.91938 A4 1.85264 0.00047 0.00036 0.00501 0.00537 1.85801 A5 1.92721 0.00023 -0.00024 0.00223 0.00198 1.92920 A6 1.89403 -0.00029 0.00036 -0.00469 -0.00434 1.88968 A7 1.95343 -0.00027 -0.00143 0.00008 -0.00136 1.95208 A8 1.91358 -0.00013 0.00107 -0.00110 -0.00003 1.91355 A9 1.92093 -0.00001 -0.00002 -0.00152 -0.00155 1.91938 A10 1.85264 0.00047 0.00036 0.00501 0.00537 1.85801 A11 1.92721 0.00023 -0.00024 0.00223 0.00198 1.92920 A12 1.89403 -0.00029 0.00036 -0.00469 -0.00434 1.88968 A13 1.88662 -0.00004 -0.00052 0.00063 0.00010 1.88672 A14 1.88662 -0.00004 -0.00052 0.00063 0.00010 1.88672 D1 1.01566 -0.00000 -0.00188 0.02639 0.02452 1.04018 D2 3.06665 0.00033 -0.00161 0.03194 0.03033 3.09699 D3 -1.13438 -0.00011 -0.00053 0.02456 0.02404 -1.11034 D4 3.06665 0.00033 -0.00161 0.03194 0.03033 3.09699 D5 -1.16554 0.00067 -0.00133 0.03749 0.03615 -1.12939 D6 0.91662 0.00023 -0.00026 0.03011 0.02985 0.94647 D7 -1.13438 -0.00011 -0.00053 0.02456 0.02404 -1.11034 D8 0.91662 0.00023 -0.00026 0.03011 0.02985 0.94647 D9 2.99877 -0.00021 0.00082 0.02273 0.02355 3.02232 D10 -1.39900 -0.00003 -0.00777 -0.00387 -0.01165 -1.41065 D11 2.79702 -0.00002 -0.00851 -0.00572 -0.01423 2.78279 D12 0.74748 -0.00006 -0.00902 -0.00416 -0.01317 0.73431 D13 -1.39900 -0.00003 -0.00777 -0.00387 -0.01165 -1.41065 D14 2.79702 -0.00002 -0.00851 -0.00572 -0.01423 2.78279 D15 0.74748 -0.00006 -0.00902 -0.00416 -0.01317 0.73431 Item Value Threshold Converged? Maximum Force 0.000717 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.039762 0.001800 NO RMS Displacement 0.014931 0.001200 NO Predicted change in Energy=-3.293284D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010472 0.004614 0.000143 2 6 0 0.002511 -0.011164 1.520239 3 8 0 1.323420 0.053258 2.059274 4 1 0 1.702802 -0.831212 2.027934 5 1 0 -0.527545 0.868370 1.893883 6 1 0 -0.517004 -0.904658 1.882334 7 8 0 0.743515 -1.096112 -0.538892 8 1 0 1.680343 -0.875725 -0.507551 9 1 0 -1.011915 -0.091649 -0.373500 10 1 0 0.420450 0.953374 -0.361952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520199 0.000000 3 O 2.442585 1.428114 0.000000 4 H 2.770293 1.954795 0.962912 0.000000 5 H 2.149834 1.092772 2.029245 2.807312 0.000000 6 H 2.155841 1.095144 2.082324 2.225788 1.773098 7 O 1.428114 2.442585 2.899622 2.752998 3.375378 8 H 1.954795 2.770293 2.752998 2.535975 3.699125 9 H 1.092772 2.149834 3.375378 3.699125 2.509438 10 H 1.095144 2.155841 2.736403 3.246649 2.448410 6 7 8 9 10 6 H 0.000000 7 O 2.736403 0.000000 8 H 3.246649 0.962912 0.000000 9 H 2.448410 2.029245 2.807312 0.000000 10 H 3.060706 2.082324 2.225788 1.773098 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591599 -0.477244 0.597585 2 6 0 0.591599 0.477244 0.597585 3 8 0 0.591599 1.323617 -0.552703 4 1 0 0.961510 0.826614 -1.289828 5 1 0 0.531624 1.136528 1.467009 6 1 0 1.527845 -0.087575 0.658930 7 8 0 -0.591599 -1.323617 -0.552703 8 1 0 -0.961510 -0.826614 -1.289828 9 1 0 -0.531624 -1.136528 1.467009 10 1 0 -1.527845 0.087575 0.658930 --------------------------------------------------------------------- Rotational constants (GHZ): 15.0768230 5.4788533 4.4941791 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4267174063 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.84D-05 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385333/Gau-529171.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999995 0.000000 -0.000000 0.003066 Ang= 0.35 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -230.338633249 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063396 -0.000449482 0.000305324 2 6 0.000399201 0.000216083 -0.000305324 3 8 -0.000067467 -0.000040008 -0.000044943 4 1 -0.000123997 0.000107598 0.000082489 5 1 -0.000166173 -0.000088558 -0.000014993 6 1 -0.000000725 -0.000114174 0.000009517 7 8 -0.000007908 0.000078038 0.000044943 8 1 -0.000160221 0.000035802 -0.000082489 9 1 -0.000027507 0.000186278 0.000014993 10 1 0.000091403 0.000068424 -0.000009517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449482 RMS 0.000161248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274254 RMS 0.000111686 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 3 4 5 DE= -4.26D-05 DEPred=-3.29D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 9.16D-02 DXNew= 1.8477D+00 2.7476D-01 Trust test= 1.30D+00 RLast= 9.16D-02 DXMaxT set to 1.10D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00294 0.00662 0.01420 0.04970 0.05719 Eigenvalues --- 0.05899 0.05972 0.11615 0.11634 0.13927 Eigenvalues --- 0.13962 0.16000 0.18771 0.22059 0.24190 Eigenvalues --- 0.31484 0.33765 0.33833 0.34305 0.34495 Eigenvalues --- 0.42374 0.45398 0.54649 0.55189 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.89532647D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.74199 -0.70131 -0.04068 Iteration 1 RMS(Cart)= 0.01170785 RMS(Int)= 0.00005634 Iteration 2 RMS(Cart)= 0.00006531 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000443 ClnCor: largest displacement from symmetrization is 6.36D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87276 -0.00027 0.00115 -0.00225 -0.00110 2.87166 R2 2.69874 -0.00016 0.00154 -0.00157 -0.00003 2.69871 R3 2.06504 0.00000 0.00027 -0.00014 0.00013 2.06517 R4 2.06952 0.00010 0.00014 0.00010 0.00025 2.06977 R5 2.69874 -0.00016 0.00154 -0.00157 -0.00003 2.69871 R6 2.06504 0.00000 0.00027 -0.00014 0.00013 2.06517 R7 2.06952 0.00010 0.00014 0.00010 0.00025 2.06977 R8 1.81964 -0.00015 -0.00077 0.00026 -0.00051 1.81913 R9 1.81964 -0.00015 -0.00077 0.00026 -0.00051 1.81913 A1 1.95208 0.00027 -0.00201 0.00267 0.00065 1.95273 A2 1.91355 -0.00011 0.00074 -0.00073 0.00000 1.91356 A3 1.91938 -0.00007 -0.00117 0.00018 -0.00100 1.91838 A4 1.85801 -0.00002 0.00424 -0.00255 0.00169 1.85970 A5 1.92920 -0.00008 0.00130 -0.00129 0.00001 1.92920 A6 1.88968 0.00000 -0.00297 0.00163 -0.00134 1.88834 A7 1.95208 0.00027 -0.00201 0.00267 0.00065 1.95273 A8 1.91355 -0.00011 0.00074 -0.00073 0.00000 1.91356 A9 1.91938 -0.00007 -0.00117 0.00018 -0.00100 1.91838 A10 1.85801 -0.00002 0.00424 -0.00255 0.00169 1.85970 A11 1.92920 -0.00008 0.00130 -0.00129 0.00001 1.92920 A12 1.88968 0.00000 -0.00297 0.00163 -0.00134 1.88834 A13 1.88672 -0.00006 -0.00029 -0.00026 -0.00055 1.88617 A14 1.88672 -0.00006 -0.00029 -0.00026 -0.00055 1.88617 D1 1.04018 0.00004 0.01687 0.00194 0.01882 1.05900 D2 3.09699 0.00011 0.02138 -0.00005 0.02132 3.11831 D3 -1.11034 0.00000 0.01746 0.00161 0.01907 -1.09127 D4 3.09699 0.00011 0.02138 -0.00005 0.02132 3.11831 D5 -1.12939 0.00017 0.02588 -0.00205 0.02382 -1.10557 D6 0.94647 0.00007 0.02197 -0.00039 0.02157 0.96804 D7 -1.11034 0.00000 0.01746 0.00161 0.01907 -1.09127 D8 0.94647 0.00007 0.02197 -0.00039 0.02157 0.96804 D9 3.02232 -0.00004 0.01805 0.00127 0.01932 3.04165 D10 -1.41065 -0.00007 -0.01411 -0.00090 -0.01502 -1.42567 D11 2.78279 -0.00008 -0.01655 0.00008 -0.01647 2.76632 D12 0.73431 -0.00003 -0.01612 0.00028 -0.01584 0.71847 D13 -1.41065 -0.00007 -0.01411 -0.00090 -0.01502 -1.42567 D14 2.78279 -0.00008 -0.01655 0.00008 -0.01647 2.76632 D15 0.73431 -0.00003 -0.01612 0.00028 -0.01584 0.71847 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.025336 0.001800 NO RMS Displacement 0.011724 0.001200 NO Predicted change in Energy=-9.519674D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012501 0.005168 0.000452 2 6 0 0.003271 -0.013126 1.519931 3 8 0 1.322642 0.062820 2.061182 4 1 0 1.704815 -0.820484 2.041341 5 1 0 -0.537617 0.859490 1.894476 6 1 0 -0.508166 -0.912597 1.879111 7 8 0 0.735362 -1.101167 -0.540799 8 1 0 1.672910 -0.883718 -0.520959 9 1 0 -1.010756 -0.078272 -0.374094 10 1 0 0.432086 0.950982 -0.358728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519617 0.000000 3 O 2.442622 1.428096 0.000000 4 H 2.776843 1.954213 0.962640 0.000000 5 H 2.149378 1.092841 2.030526 2.805776 0.000000 6 H 2.154703 1.095274 2.082413 2.220830 1.772398 7 O 1.428096 2.442622 2.910338 2.772376 3.375680 8 H 1.954213 2.776843 2.772376 2.563278 3.709384 9 H 1.092841 2.149378 3.375680 3.709384 2.499934 10 H 1.095274 2.154703 2.727248 3.243187 2.454715 6 7 8 9 10 6 H 0.000000 7 O 2.727248 0.000000 8 H 3.243187 0.962640 0.000000 9 H 2.454715 2.030526 2.805776 0.000000 10 H 3.060216 2.082413 2.220830 1.772398 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.594701 -0.472906 0.594423 2 6 0 0.594701 0.472906 0.594423 3 8 0 0.594701 1.328099 -0.549301 4 1 0 0.969497 0.838257 -1.288393 5 1 0 0.545816 1.124501 1.470400 6 1 0 1.526844 -0.099884 0.645863 7 8 0 -0.594701 -1.328099 -0.549301 8 1 0 -0.969497 -0.838257 -1.288393 9 1 0 -0.545816 -1.124501 1.470400 10 1 0 -1.526844 0.099884 0.645863 --------------------------------------------------------------------- Rotational constants (GHZ): 15.1439259 5.4474376 4.4854855 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3722219574 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.73D-05 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385333/Gau-529171.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000000 0.000000 0.001405 Ang= 0.16 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -230.338643875 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017781 -0.000126283 0.000239834 2 6 0.000091008 0.000089337 -0.000239834 3 8 -0.000181776 -0.000032605 -0.000048728 4 1 0.000098211 -0.000020688 0.000073796 5 1 0.000002044 0.000046963 -0.000040275 6 1 0.000009575 -0.000045227 -0.000034619 7 8 -0.000081783 0.000165581 0.000048728 8 1 0.000074995 -0.000066701 -0.000073796 9 1 -0.000036560 -0.000029549 0.000040275 10 1 0.000042067 0.000019171 0.000034619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239834 RMS 0.000094146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290195 RMS 0.000085478 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 3 4 5 6 DE= -1.06D-05 DEPred=-9.52D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 7.33D-02 DXNew= 1.8477D+00 2.1989D-01 Trust test= 1.12D+00 RLast= 7.33D-02 DXMaxT set to 1.10D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00258 0.00642 0.01420 0.04966 0.05668 Eigenvalues --- 0.05903 0.06043 0.11597 0.11615 0.13924 Eigenvalues --- 0.13930 0.16000 0.19170 0.22057 0.24236 Eigenvalues --- 0.31643 0.33765 0.33822 0.34305 0.34586 Eigenvalues --- 0.42374 0.45536 0.54649 0.55784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.82274827D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23844 -0.25700 0.02161 -0.00305 Iteration 1 RMS(Cart)= 0.00310457 RMS(Int)= 0.00000448 Iteration 2 RMS(Cart)= 0.00000473 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 ClnCor: largest displacement from symmetrization is 5.24D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87166 -0.00029 -0.00030 -0.00081 -0.00110 2.87056 R2 2.69871 -0.00007 -0.00004 -0.00010 -0.00014 2.69857 R3 2.06517 0.00002 0.00003 0.00007 0.00010 2.06527 R4 2.06977 0.00002 0.00004 0.00007 0.00011 2.06988 R5 2.69871 -0.00007 -0.00004 -0.00010 -0.00014 2.69857 R6 2.06517 0.00002 0.00003 0.00007 0.00010 2.06527 R7 2.06977 0.00002 0.00004 0.00007 0.00011 2.06988 R8 1.81913 0.00006 -0.00010 0.00010 -0.00000 1.81912 R9 1.81913 0.00006 -0.00010 0.00010 -0.00000 1.81912 A1 1.95273 0.00017 0.00011 0.00051 0.00062 1.95335 A2 1.91356 -0.00009 0.00006 -0.00078 -0.00073 1.91283 A3 1.91838 -0.00006 -0.00021 -0.00017 -0.00038 1.91800 A4 1.85970 -0.00004 0.00032 -0.00006 0.00027 1.85996 A5 1.92920 -0.00004 -0.00005 0.00021 0.00016 1.92937 A6 1.88834 0.00006 -0.00022 0.00028 0.00006 1.88840 A7 1.95273 0.00017 0.00011 0.00051 0.00062 1.95335 A8 1.91356 -0.00009 0.00006 -0.00078 -0.00073 1.91283 A9 1.91838 -0.00006 -0.00021 -0.00017 -0.00038 1.91800 A10 1.85970 -0.00004 0.00032 -0.00006 0.00027 1.85996 A11 1.92920 -0.00004 -0.00005 0.00021 0.00016 1.92937 A12 1.88834 0.00006 -0.00022 0.00028 0.00006 1.88840 A13 1.88617 0.00019 -0.00016 0.00119 0.00103 1.88720 A14 1.88617 0.00019 -0.00016 0.00119 0.00103 1.88720 D1 1.05900 0.00002 0.00393 0.00046 0.00439 1.06339 D2 3.11831 0.00002 0.00444 0.00020 0.00464 3.12295 D3 -1.09127 -0.00000 0.00407 -0.00004 0.00403 -1.08724 D4 3.11831 0.00002 0.00444 0.00020 0.00464 3.12295 D5 -1.10557 0.00002 0.00494 -0.00006 0.00488 -1.10069 D6 0.96804 -0.00001 0.00458 -0.00030 0.00428 0.97231 D7 -1.09127 -0.00000 0.00407 -0.00004 0.00403 -1.08724 D8 0.96804 -0.00001 0.00458 -0.00030 0.00428 0.97231 D9 3.04165 -0.00003 0.00421 -0.00054 0.00367 3.04532 D10 -1.42567 -0.00004 -0.00378 -0.00044 -0.00422 -1.42988 D11 2.76632 0.00000 -0.00411 0.00026 -0.00385 2.76247 D12 0.71847 -0.00003 -0.00401 -0.00015 -0.00416 0.71431 D13 -1.42567 -0.00004 -0.00378 -0.00044 -0.00422 -1.42988 D14 2.76632 0.00000 -0.00411 0.00026 -0.00385 2.76247 D15 0.71847 -0.00003 -0.00401 -0.00015 -0.00416 0.71431 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.008881 0.001800 NO RMS Displacement 0.003106 0.001200 NO Predicted change in Energy=-9.111289D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013089 0.005293 0.000748 2 6 0 0.003520 -0.013673 1.519634 3 8 0 1.322183 0.064901 2.062037 4 1 0 1.705733 -0.817881 2.046041 5 1 0 -0.539751 0.857735 1.893690 6 1 0 -0.506449 -0.914404 1.877917 7 8 0 0.733415 -1.102035 -0.541655 8 1 0 1.671362 -0.886003 -0.525658 9 1 0 -1.010613 -0.075512 -0.373308 10 1 0 0.434560 0.950675 -0.357535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519035 0.000000 3 O 2.442579 1.428022 0.000000 4 H 2.779547 1.954836 0.962637 0.000000 5 H 2.148376 1.092892 2.030696 2.805904 0.000000 6 H 2.153956 1.095332 2.082507 2.220660 1.772522 7 O 1.428022 2.442579 2.913348 2.778905 3.375286 8 H 1.954836 2.779547 2.778905 2.572830 3.712532 9 H 1.092892 2.148376 3.375286 3.712532 2.496386 10 H 1.095332 2.153956 2.725215 3.243585 2.454778 6 7 8 9 10 6 H 0.000000 7 O 2.725215 0.000000 8 H 3.243585 0.962637 0.000000 9 H 2.454778 2.030696 2.805904 0.000000 10 H 3.059618 2.082507 2.220660 1.772522 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.594925 -0.472156 0.593537 2 6 0 0.594925 0.472156 0.593537 3 8 0 0.594925 1.329648 -0.548371 4 1 0 0.971788 0.842907 -1.288457 5 1 0 0.547320 1.121796 1.471099 6 1 0 1.526406 -0.101987 0.643099 7 8 0 -0.594925 -1.329648 -0.548371 8 1 0 -0.971788 -0.842907 -1.288457 9 1 0 -0.547320 -1.121796 1.471099 10 1 0 -1.526406 0.101987 0.643099 --------------------------------------------------------------------- Rotational constants (GHZ): 15.1642687 5.4390225 4.4827998 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3599609450 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.69D-05 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385333/Gau-529171.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000042 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -230.338644984 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026169 -0.000023649 0.000049023 2 6 0.000034571 -0.000006997 -0.000049023 3 8 -0.000107595 0.000001763 -0.000012612 4 1 0.000030684 -0.000012348 0.000024453 5 1 0.000029974 0.000033937 0.000006310 6 1 0.000019566 -0.000002086 -0.000010002 7 8 -0.000065349 0.000085495 0.000012612 8 1 0.000028164 -0.000017343 -0.000024453 9 1 -0.000009486 -0.000044274 -0.000006310 10 1 0.000013304 -0.000014498 0.000010002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107595 RMS 0.000036199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083573 RMS 0.000033549 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 3 4 5 6 7 DE= -1.11D-06 DEPred=-9.11D-07 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 1.8477D+00 4.9682D-02 Trust test= 1.22D+00 RLast= 1.66D-02 DXMaxT set to 1.10D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00259 0.00652 0.01420 0.04963 0.05650 Eigenvalues --- 0.05907 0.06012 0.11616 0.11762 0.13818 Eigenvalues --- 0.13932 0.16000 0.18375 0.20705 0.22058 Eigenvalues --- 0.30866 0.33765 0.33811 0.34305 0.34594 Eigenvalues --- 0.42374 0.45243 0.54649 0.55435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-2.46256763D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34859 -0.31319 -0.10693 0.07107 0.00046 Iteration 1 RMS(Cart)= 0.00081634 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000023 ClnCor: largest displacement from symmetrization is 3.80D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87056 -0.00004 -0.00054 0.00032 -0.00022 2.87034 R2 2.69857 -0.00007 -0.00019 -0.00001 -0.00020 2.69837 R3 2.06527 0.00001 0.00001 0.00005 0.00007 2.06533 R4 2.06988 -0.00001 0.00002 -0.00004 -0.00002 2.06986 R5 2.69857 -0.00007 -0.00019 -0.00001 -0.00020 2.69837 R6 2.06527 0.00001 0.00001 0.00005 0.00007 2.06533 R7 2.06988 -0.00001 0.00002 -0.00004 -0.00002 2.06986 R8 1.81912 0.00002 0.00005 -0.00003 0.00003 1.81915 R9 1.81912 0.00002 0.00005 -0.00003 0.00003 1.81915 A1 1.95335 0.00008 0.00035 0.00006 0.00041 1.95375 A2 1.91283 -0.00002 -0.00026 0.00004 -0.00022 1.91261 A3 1.91800 -0.00002 -0.00006 0.00005 -0.00001 1.91799 A4 1.85996 -0.00005 -0.00023 -0.00010 -0.00034 1.85963 A5 1.92937 -0.00003 -0.00008 0.00002 -0.00006 1.92931 A6 1.88840 0.00003 0.00028 -0.00008 0.00020 1.88860 A7 1.95335 0.00008 0.00035 0.00006 0.00041 1.95375 A8 1.91283 -0.00002 -0.00026 0.00004 -0.00022 1.91261 A9 1.91800 -0.00002 -0.00006 0.00005 -0.00001 1.91799 A10 1.85996 -0.00005 -0.00023 -0.00010 -0.00034 1.85963 A11 1.92937 -0.00003 -0.00008 0.00002 -0.00006 1.92931 A12 1.88840 0.00003 0.00028 -0.00008 0.00020 1.88860 A13 1.88720 0.00006 0.00034 0.00011 0.00045 1.88765 A14 1.88720 0.00006 0.00034 0.00011 0.00045 1.88765 D1 1.06339 0.00001 0.00046 0.00011 0.00057 1.06396 D2 3.12295 -0.00000 0.00021 0.00004 0.00026 3.12320 D3 -1.08724 0.00001 0.00037 0.00000 0.00037 -1.08687 D4 3.12295 -0.00000 0.00021 0.00004 0.00026 3.12320 D5 -1.10069 -0.00002 -0.00003 -0.00002 -0.00005 -1.10074 D6 0.97231 -0.00001 0.00012 -0.00006 0.00006 0.97237 D7 -1.08724 0.00001 0.00037 0.00000 0.00037 -1.08687 D8 0.97231 -0.00001 0.00012 -0.00006 0.00006 0.97237 D9 3.04532 -0.00000 0.00027 -0.00010 0.00017 3.04548 D10 -1.42988 -0.00001 -0.00111 -0.00005 -0.00116 -1.43104 D11 2.76247 -0.00001 -0.00084 -0.00007 -0.00091 2.76156 D12 0.71431 0.00000 -0.00100 0.00007 -0.00092 0.71338 D13 -1.42988 -0.00001 -0.00111 -0.00005 -0.00116 -1.43104 D14 2.76247 -0.00001 -0.00084 -0.00007 -0.00091 2.76156 D15 0.71431 0.00000 -0.00100 0.00007 -0.00092 0.71338 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003255 0.001800 NO RMS Displacement 0.000816 0.001200 YES Predicted change in Energy=-1.195309D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013238 0.005261 0.000806 2 6 0 0.003634 -0.013774 1.519577 3 8 0 1.321943 0.065122 2.062514 4 1 0 1.705726 -0.817596 2.047763 5 1 0 -0.539680 0.857729 1.893449 6 1 0 -0.506264 -0.914558 1.877793 7 8 0 0.733094 -1.101973 -0.542132 8 1 0 1.671129 -0.886167 -0.527381 9 1 0 -1.010566 -0.075566 -0.373067 10 1 0 0.434794 0.950618 -0.357410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518920 0.000000 3 O 2.442730 1.427915 0.000000 4 H 2.780583 1.955052 0.962652 0.000000 5 H 2.148143 1.092927 2.030381 2.805775 0.000000 6 H 2.153840 1.095321 2.082363 2.220629 1.772671 7 O 1.427915 2.442730 2.914281 2.781086 3.375269 8 H 1.955052 2.780583 2.781086 2.576289 3.713390 9 H 1.092927 2.148143 3.375269 3.713390 2.495970 10 H 1.095321 2.153840 2.725283 3.244488 2.454505 6 7 8 9 10 6 H 0.000000 7 O 2.725283 0.000000 8 H 3.244488 0.962652 0.000000 9 H 2.454505 2.030381 2.805775 0.000000 10 H 3.059510 2.082363 2.220629 1.772671 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.594721 -0.472320 0.593303 2 6 0 0.594721 0.472320 0.593303 3 8 0 0.594721 1.330250 -0.548142 4 1 0 0.972635 0.844569 -1.288408 5 1 0 0.546681 1.121876 1.470947 6 1 0 1.526383 -0.101514 0.642779 7 8 0 -0.594721 -1.330250 -0.548142 8 1 0 -0.972635 -0.844569 -1.288408 9 1 0 -0.546681 -1.121876 1.470947 10 1 0 -1.526383 0.101514 0.642779 --------------------------------------------------------------------- Rotational constants (GHZ): 15.1717987 5.4361568 4.4815151 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3556662724 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.68D-05 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385333/Gau-529171.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000165 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -230.338645120 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006208 -0.000005746 -0.000018878 2 6 0.000008311 -0.000001579 0.000018878 3 8 -0.000007800 -0.000003910 -0.000008482 4 1 0.000001484 0.000002320 0.000001033 5 1 -0.000000833 0.000001317 -0.000003224 6 1 -0.000001106 0.000001965 -0.000005571 7 8 -0.000001489 0.000008597 0.000008482 8 1 -0.000000984 -0.000002572 -0.000001033 9 1 -0.000001554 -0.000000113 0.000003224 10 1 -0.000002238 -0.000000278 0.000005571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018878 RMS 0.000006499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008758 RMS 0.000003378 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 3 4 5 6 7 8 DE= -1.36D-07 DEPred=-1.20D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.84D-03 DXMaxT set to 1.10D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00252 0.00643 0.01420 0.04961 0.05605 Eigenvalues --- 0.05782 0.05907 0.11618 0.11624 0.13912 Eigenvalues --- 0.13933 0.16000 0.16864 0.21480 0.22059 Eigenvalues --- 0.31139 0.33765 0.33833 0.34305 0.34487 Eigenvalues --- 0.42374 0.44620 0.54649 0.55321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-1.74160283D-09. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.06383 -0.07818 0.01435 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00003672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.05D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87034 0.00000 0.00000 0.00000 0.00001 2.87035 R2 2.69837 -0.00001 -0.00001 -0.00001 -0.00002 2.69834 R3 2.06533 0.00000 0.00000 -0.00000 0.00000 2.06533 R4 2.06986 -0.00000 -0.00000 -0.00001 -0.00001 2.06985 R5 2.69837 -0.00001 -0.00001 -0.00001 -0.00002 2.69834 R6 2.06533 0.00000 0.00000 -0.00000 0.00000 2.06533 R7 2.06986 -0.00000 -0.00000 -0.00001 -0.00001 2.06985 R8 1.81915 -0.00000 0.00000 -0.00000 -0.00000 1.81915 R9 1.81915 -0.00000 0.00000 -0.00000 -0.00000 1.81915 A1 1.95375 -0.00000 0.00002 -0.00004 -0.00002 1.95373 A2 1.91261 -0.00000 -0.00000 -0.00002 -0.00002 1.91259 A3 1.91799 -0.00000 0.00000 -0.00004 -0.00003 1.91796 A4 1.85963 0.00000 -0.00003 0.00004 0.00002 1.85965 A5 1.92931 0.00001 -0.00001 0.00005 0.00004 1.92935 A6 1.88860 0.00000 0.00001 0.00001 0.00002 1.88862 A7 1.95375 -0.00000 0.00002 -0.00004 -0.00002 1.95373 A8 1.91261 -0.00000 -0.00000 -0.00002 -0.00002 1.91259 A9 1.91799 -0.00000 0.00000 -0.00004 -0.00003 1.91796 A10 1.85963 0.00000 -0.00003 0.00004 0.00002 1.85965 A11 1.92931 0.00001 -0.00001 0.00005 0.00004 1.92935 A12 1.88860 0.00000 0.00001 0.00001 0.00002 1.88862 A13 1.88765 0.00000 0.00001 0.00002 0.00003 1.88768 A14 1.88765 0.00000 0.00001 0.00002 0.00003 1.88768 D1 1.06396 0.00000 -0.00003 -0.00002 -0.00005 1.06391 D2 3.12320 0.00000 -0.00005 -0.00000 -0.00005 3.12315 D3 -1.08687 -0.00000 -0.00003 -0.00003 -0.00006 -1.08693 D4 3.12320 0.00000 -0.00005 -0.00000 -0.00005 3.12315 D5 -1.10074 0.00000 -0.00007 0.00001 -0.00006 -1.10080 D6 0.97237 -0.00000 -0.00006 -0.00001 -0.00007 0.97230 D7 -1.08687 -0.00000 -0.00003 -0.00003 -0.00006 -1.08693 D8 0.97237 -0.00000 -0.00006 -0.00001 -0.00007 0.97230 D9 3.04548 -0.00000 -0.00004 -0.00004 -0.00008 3.04541 D10 -1.43104 0.00000 -0.00001 -0.00001 -0.00002 -1.43106 D11 2.76156 0.00000 -0.00000 0.00001 0.00001 2.76157 D12 0.71338 -0.00000 0.00000 -0.00005 -0.00005 0.71334 D13 -1.43104 0.00000 -0.00001 -0.00001 -0.00002 -1.43106 D14 2.76156 0.00000 -0.00000 0.00001 0.00001 2.76157 D15 0.71338 -0.00000 0.00000 -0.00005 -0.00005 0.71334 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000071 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-1.203157D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5189 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4279 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4279 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0953 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9627 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9627 -DE/DX = 0.0 ! ! A1 A(2,1,7) 111.9418 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.5847 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.8927 -DE/DX = 0.0 ! ! A4 A(7,1,9) 106.5487 -DE/DX = 0.0 ! ! A5 A(7,1,10) 110.5411 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.2088 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9418 -DE/DX = 0.0 ! ! A8 A(1,2,5) 109.5847 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.8927 -DE/DX = 0.0 ! ! A10 A(3,2,5) 106.5487 -DE/DX = 0.0 ! ! A11 A(3,2,6) 110.5411 -DE/DX = 0.0 ! ! A12 A(5,2,6) 108.2088 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.1545 -DE/DX = 0.0 ! ! A14 A(1,7,8) 108.1545 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 60.9604 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) 178.9463 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -62.2731 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 178.9463 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -63.0677 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 55.7128 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -62.2731 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) 55.7128 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) 174.4934 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -81.9926 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) 158.2259 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) 40.8739 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -81.9926 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 158.2259 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) 40.8739 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013238 0.005261 0.000806 2 6 0 0.003634 -0.013774 1.519577 3 8 0 1.321943 0.065122 2.062514 4 1 0 1.705726 -0.817596 2.047763 5 1 0 -0.539680 0.857729 1.893449 6 1 0 -0.506264 -0.914558 1.877793 7 8 0 0.733094 -1.101973 -0.542132 8 1 0 1.671129 -0.886167 -0.527381 9 1 0 -1.010566 -0.075566 -0.373067 10 1 0 0.434794 0.950618 -0.357410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518920 0.000000 3 O 2.442730 1.427915 0.000000 4 H 2.780583 1.955052 0.962652 0.000000 5 H 2.148143 1.092927 2.030381 2.805775 0.000000 6 H 2.153840 1.095321 2.082363 2.220629 1.772671 7 O 1.427915 2.442730 2.914281 2.781086 3.375269 8 H 1.955052 2.780583 2.781086 2.576289 3.713390 9 H 1.092927 2.148143 3.375269 3.713390 2.495970 10 H 1.095321 2.153840 2.725283 3.244488 2.454505 6 7 8 9 10 6 H 0.000000 7 O 2.725283 0.000000 8 H 3.244488 0.962652 0.000000 9 H 2.454505 2.030381 2.805775 0.000000 10 H 3.059510 2.082363 2.220629 1.772671 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.594721 -0.472320 0.593303 2 6 0 0.594721 0.472320 0.593303 3 8 0 0.594721 1.330250 -0.548142 4 1 0 0.972635 0.844569 -1.288408 5 1 0 0.546681 1.121876 1.470947 6 1 0 1.526383 -0.101514 0.642779 7 8 0 -0.594721 -1.330250 -0.548142 8 1 0 -0.972635 -0.844569 -1.288408 9 1 0 -0.546681 -1.121876 1.470947 10 1 0 -1.526383 0.101514 0.642779 --------------------------------------------------------------------- Rotational constants (GHZ): 15.1717987 5.4361568 4.4815151 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13362 -19.13361 -10.22232 -10.22208 -1.04288 Alpha occ. eigenvalues -- -1.02218 -0.74970 -0.63149 -0.53393 -0.51579 Alpha occ. eigenvalues -- -0.47482 -0.43255 -0.41400 -0.36753 -0.33505 Alpha occ. eigenvalues -- -0.31521 -0.27729 Alpha virt. eigenvalues -- -0.00828 0.01590 0.02299 0.04247 0.05050 Alpha virt. eigenvalues -- 0.06875 0.08010 0.11148 0.12680 0.14717 Alpha virt. eigenvalues -- 0.15938 0.16332 0.17840 0.18615 0.20224 Alpha virt. eigenvalues -- 0.21687 0.21784 0.22320 0.24289 0.25057 Alpha virt. eigenvalues -- 0.26200 0.28344 0.28890 0.30414 0.32748 Alpha virt. eigenvalues -- 0.42302 0.44143 0.47756 0.50145 0.51156 Alpha virt. eigenvalues -- 0.54046 0.54544 0.58614 0.62688 0.64398 Alpha virt. eigenvalues -- 0.64806 0.67020 0.70011 0.72410 0.80845 Alpha virt. eigenvalues -- 0.85771 0.89954 0.96535 0.97219 0.99004 Alpha virt. eigenvalues -- 1.03150 1.05675 1.05708 1.07903 1.10628 Alpha virt. eigenvalues -- 1.19304 1.22902 1.23621 1.31310 1.32559 Alpha virt. eigenvalues -- 1.33749 1.38273 1.40862 1.42293 1.47860 Alpha virt. eigenvalues -- 1.56802 1.66549 1.69525 1.74479 1.75406 Alpha virt. eigenvalues -- 1.79630 1.85377 1.88934 1.96838 1.96901 Alpha virt. eigenvalues -- 2.03024 2.06392 2.11735 2.13956 2.15179 Alpha virt. eigenvalues -- 2.21770 2.24719 2.26878 2.30179 2.45549 Alpha virt. eigenvalues -- 2.47812 2.51293 2.57902 2.60711 2.62871 Alpha virt. eigenvalues -- 2.70012 2.73158 2.78618 2.79027 2.90014 Alpha virt. eigenvalues -- 2.98776 3.13799 3.27541 3.30897 3.32588 Alpha virt. eigenvalues -- 3.38605 3.43522 3.46191 3.49762 3.53904 Alpha virt. eigenvalues -- 3.54005 3.55115 3.87129 3.91376 4.20042 Alpha virt. eigenvalues -- 4.22502 4.43701 5.02894 5.07312 5.34578 Alpha virt. eigenvalues -- 5.38451 5.74643 5.75334 6.85819 6.88355 Alpha virt. eigenvalues -- 6.96285 6.96475 7.01941 7.03581 7.13155 Alpha virt. eigenvalues -- 7.14941 7.30383 7.31698 23.88957 23.96314 Alpha virt. eigenvalues -- 49.91557 49.95084 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.868091 0.314342 -0.033818 -0.020942 -0.052690 -0.042031 2 C 0.314342 4.868091 0.145768 0.009022 0.427599 0.414818 3 O -0.033818 0.145768 8.129292 0.267662 -0.051855 -0.033621 4 H -0.020942 0.009022 0.267662 0.475315 0.009720 -0.015064 5 H -0.052690 0.427599 -0.051855 0.009720 0.592385 -0.039079 6 H -0.042031 0.414818 -0.033621 -0.015064 -0.039079 0.604932 7 O 0.145768 -0.033818 0.023016 0.005835 0.009672 -0.002687 8 H 0.009022 -0.020942 0.005835 -0.000868 -0.000267 -0.000388 9 H 0.427599 -0.052690 0.009672 -0.000267 0.001361 -0.005640 10 H 0.414818 -0.042031 -0.002687 -0.000388 -0.005640 0.008104 7 8 9 10 1 C 0.145768 0.009022 0.427599 0.414818 2 C -0.033818 -0.020942 -0.052690 -0.042031 3 O 0.023016 0.005835 0.009672 -0.002687 4 H 0.005835 -0.000868 -0.000267 -0.000388 5 H 0.009672 -0.000267 0.001361 -0.005640 6 H -0.002687 -0.000388 -0.005640 0.008104 7 O 8.129292 0.267662 -0.051855 -0.033621 8 H 0.267662 0.475315 0.009720 -0.015064 9 H -0.051855 0.009720 0.592385 -0.039079 10 H -0.033621 -0.015064 -0.039079 0.604932 Mulliken charges: 1 1 C -0.030159 2 C -0.030159 3 O -0.459265 4 H 0.269974 5 H 0.108793 6 H 0.110657 7 O -0.459265 8 H 0.269974 9 H 0.108793 10 H 0.110657 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.189291 2 C 0.189291 3 O -0.189291 7 O -0.189291 Electronic spatial extent (au): = 305.9598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.1215 Tot= 0.1215 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.8369 YY= -33.1893 ZZ= -20.6174 XY= -1.3501 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0443 YY= -7.3081 ZZ= 5.2638 XY= -1.3501 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -10.8836 XYY= -0.0000 XXY= -0.0000 XXZ= -4.3535 XZZ= -0.0000 YZZ= -0.0000 YYZ= 4.1443 XYZ= -0.8684 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -98.6253 YYYY= -202.8698 ZZZZ= -87.3265 XXXY= -43.2666 XXXZ= 0.0000 YYYX= -49.4933 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -51.2500 XXZZ= -28.6568 YYZZ= -43.2963 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.8035 N-N= 1.323556662724D+02 E-N=-8.056131524716D+02 KE= 2.294924114960D+02 Symmetry A KE= 1.159006942369D+02 Symmetry B KE= 1.135917172591D+02 B after Tr= 0.018689 0.041145 0.000710 Rot= 0.999876 -0.014033 0.007080 0.000000 Ang= -1.80 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=1.51892029 B2=1.42791527 B3=0.96265176 B4=1.09292661 B5=1.09532077 B6=1.42791527 B7=0.96265176 B8=1.09292661 B9=1.09532077 A1=111.94175039 A2=108.15446521 A3=109.58472528 A4=109.89267193 A5=111.94175039 A6=108.15446521 A7=109.58472528 A8=109.89267193 D1=-81.99264294 D2=117.98596971 D3=-123.23350128 D4=60.9603647 D5=-81.99264294 D6=178.9463344 D7=-62.27313658 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H6O2\ESSELMAN\30-May- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H6O2 1,2-ethanediol g'Gg'\\ 0,1\C,0.0132381784,0.0052607707,0.0008058519\C,0.0036344876,-0.0137737 277,1.5195765031\O,1.3219425302,0.065122355,2.0625141788\H,1.705726162 6,-0.8175955702,2.0477628835\H,-0.5396803757,0.8577289851,1.8934488835 \H,-0.5062643001,-0.9145578318,1.877792648\O,0.733094499,-1.1019734253 ,-0.5421318238\H,1.6711288943,-0.8861672963,-0.5273805285\H,-1.0105660 575,-0.0755656224,-0.3730665285\H,0.434793782,0.9506176604,-0.35741029 3\\Version=ES64L-G16RevC.01\State=1-A\HF=-230.3386451\RMSD=3.799e-09\R MSF=6.499e-06\Dipole=-0.0426728,0.0215302,0.\Quadrupole=2.7816018,-0.5 330397,-2.2485621,-2.2434775,-1.624722,-3.2201961\PG=C02 [X(C2H6O2)]\\ @ The archive entry for this job was punched. You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 5 minutes 31.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 24.4 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 17:22:57 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-1704971/385333/Gau-529171.chk" --------------------------- C2H6O2 1,2-ethanediol g'Gg' --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0132381784,0.0052607707,0.0008058519 C,0,0.0036344876,-0.0137737277,1.5195765031 O,0,1.3219425302,0.065122355,2.0625141788 H,0,1.7057261626,-0.8175955702,2.0477628835 H,0,-0.5396803757,0.8577289851,1.8934488835 H,0,-0.5062643001,-0.9145578318,1.877792648 O,0,0.733094499,-1.1019734253,-0.5421318238 H,0,1.6711288943,-0.8861672963,-0.5273805285 H,0,-1.0105660575,-0.0755656224,-0.3730665285 H,0,0.434793782,0.9506176604,-0.357410293 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5189 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4279 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0929 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0953 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4279 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0929 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0953 calculate D2E/DX2 analytically ! ! R8 R(3,4) 0.9627 calculate D2E/DX2 analytically ! ! R9 R(7,8) 0.9627 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 111.9418 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 109.5847 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.8927 calculate D2E/DX2 analytically ! ! A4 A(7,1,9) 106.5487 calculate D2E/DX2 analytically ! ! A5 A(7,1,10) 110.5411 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 108.2088 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.9418 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 109.5847 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 109.8927 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 106.5487 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 110.5411 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 108.2088 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 108.1545 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 108.1545 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 60.9604 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) 178.9463 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) -62.2731 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 178.9463 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) -63.0677 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 55.7128 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) -62.2731 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) 55.7128 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,6) 174.4934 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -81.9926 calculate D2E/DX2 analytically ! ! D11 D(9,1,7,8) 158.2259 calculate D2E/DX2 analytically ! ! D12 D(10,1,7,8) 40.8739 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -81.9926 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,4) 158.2259 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) 40.8739 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 0.013238 0.005261 0.000806 2 6 0 0.003634 -0.013774 1.519577 3 8 0 1.321943 0.065122 2.062514 4 1 0 1.705726 -0.817596 2.047763 5 1 0 -0.539680 0.857729 1.893449 6 1 0 -0.506264 -0.914558 1.877793 7 8 0 0.733094 -1.101973 -0.542132 8 1 0 1.671129 -0.886167 -0.527381 9 1 0 -1.010566 -0.075566 -0.373067 10 1 0 0.434794 0.950618 -0.357410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518920 0.000000 3 O 2.442730 1.427915 0.000000 4 H 2.780583 1.955052 0.962652 0.000000 5 H 2.148143 1.092927 2.030381 2.805775 0.000000 6 H 2.153840 1.095321 2.082363 2.220629 1.772671 7 O 1.427915 2.442730 2.914281 2.781086 3.375269 8 H 1.955052 2.780583 2.781086 2.576289 3.713390 9 H 1.092927 2.148143 3.375269 3.713390 2.495970 10 H 1.095321 2.153840 2.725283 3.244488 2.454505 6 7 8 9 10 6 H 0.000000 7 O 2.725283 0.000000 8 H 3.244488 0.962652 0.000000 9 H 2.454505 2.030381 2.805775 0.000000 10 H 3.059510 2.082363 2.220629 1.772671 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.594721 -0.472320 0.593303 2 6 0 0.594721 0.472320 0.593303 3 8 0 0.594721 1.330250 -0.548142 4 1 0 0.972635 0.844569 -1.288408 5 1 0 0.546681 1.121876 1.470947 6 1 0 1.526383 -0.101514 0.642779 7 8 0 -0.594721 -1.330250 -0.548142 8 1 0 -0.972635 -0.844569 -1.288408 9 1 0 -0.546681 -1.121876 1.470947 10 1 0 -1.526383 0.101514 0.642779 --------------------------------------------------------------------- Rotational constants (GHZ): 15.1717987 5.4361568 4.4815151 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3556662724 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.68D-05 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385333/Gau-529171.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -230.338645120 A.U. after 1 cycles NFock= 1 Conv=0.12D-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 0.33317797D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=81784972. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.20D-14 5.56D-09 XBig12= 2.20D+01 1.51D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.20D-14 5.56D-09 XBig12= 3.89D+00 4.07D-01. 18 vectors produced by pass 2 Test12= 1.20D-14 5.56D-09 XBig12= 1.20D-01 5.58D-02. 18 vectors produced by pass 3 Test12= 1.20D-14 5.56D-09 XBig12= 2.03D-03 9.37D-03. 18 vectors produced by pass 4 Test12= 1.20D-14 5.56D-09 XBig12= 6.98D-06 4.66D-04. 18 vectors produced by pass 5 Test12= 1.20D-14 5.56D-09 XBig12= 1.78D-08 2.03D-05. 6 vectors produced by pass 6 Test12= 1.20D-14 5.56D-09 XBig12= 2.64D-11 7.83D-07. 3 vectors produced by pass 7 Test12= 1.20D-14 5.56D-09 XBig12= 3.25D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 117 with 18 vectors. Isotropic polarizability for W= 0.000000 36.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13362 -19.13361 -10.22232 -10.22208 -1.04288 Alpha occ. eigenvalues -- -1.02218 -0.74970 -0.63149 -0.53393 -0.51579 Alpha occ. eigenvalues -- -0.47482 -0.43255 -0.41400 -0.36753 -0.33505 Alpha occ. eigenvalues -- -0.31521 -0.27729 Alpha virt. eigenvalues -- -0.00828 0.01590 0.02299 0.04247 0.05050 Alpha virt. eigenvalues -- 0.06875 0.08010 0.11148 0.12680 0.14717 Alpha virt. eigenvalues -- 0.15938 0.16332 0.17840 0.18615 0.20224 Alpha virt. eigenvalues -- 0.21687 0.21784 0.22320 0.24289 0.25057 Alpha virt. eigenvalues -- 0.26200 0.28344 0.28890 0.30414 0.32748 Alpha virt. eigenvalues -- 0.42302 0.44143 0.47755 0.50145 0.51156 Alpha virt. eigenvalues -- 0.54046 0.54544 0.58614 0.62688 0.64398 Alpha virt. eigenvalues -- 0.64806 0.67020 0.70011 0.72410 0.80845 Alpha virt. eigenvalues -- 0.85771 0.89954 0.96535 0.97219 0.99004 Alpha virt. eigenvalues -- 1.03150 1.05675 1.05708 1.07903 1.10628 Alpha virt. eigenvalues -- 1.19304 1.22902 1.23621 1.31310 1.32559 Alpha virt. eigenvalues -- 1.33749 1.38273 1.40862 1.42293 1.47859 Alpha virt. eigenvalues -- 1.56802 1.66549 1.69525 1.74479 1.75406 Alpha virt. eigenvalues -- 1.79630 1.85377 1.88934 1.96838 1.96901 Alpha virt. eigenvalues -- 2.03024 2.06392 2.11735 2.13956 2.15179 Alpha virt. eigenvalues -- 2.21770 2.24719 2.26878 2.30179 2.45549 Alpha virt. eigenvalues -- 2.47812 2.51293 2.57902 2.60711 2.62871 Alpha virt. eigenvalues -- 2.70012 2.73158 2.78618 2.79027 2.90014 Alpha virt. eigenvalues -- 2.98776 3.13799 3.27541 3.30897 3.32588 Alpha virt. eigenvalues -- 3.38605 3.43522 3.46191 3.49762 3.53904 Alpha virt. eigenvalues -- 3.54005 3.55115 3.87129 3.91376 4.20042 Alpha virt. eigenvalues -- 4.22502 4.43701 5.02894 5.07312 5.34578 Alpha virt. eigenvalues -- 5.38451 5.74643 5.75334 6.85819 6.88355 Alpha virt. eigenvalues -- 6.96285 6.96475 7.01941 7.03581 7.13155 Alpha virt. eigenvalues -- 7.14941 7.30383 7.31698 23.88957 23.96314 Alpha virt. eigenvalues -- 49.91557 49.95084 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.868091 0.314342 -0.033818 -0.020942 -0.052690 -0.042031 2 C 0.314342 4.868091 0.145768 0.009022 0.427599 0.414818 3 O -0.033818 0.145768 8.129292 0.267662 -0.051855 -0.033621 4 H -0.020942 0.009022 0.267662 0.475315 0.009720 -0.015064 5 H -0.052690 0.427599 -0.051855 0.009720 0.592385 -0.039079 6 H -0.042031 0.414818 -0.033621 -0.015064 -0.039079 0.604932 7 O 0.145768 -0.033818 0.023016 0.005835 0.009672 -0.002687 8 H 0.009022 -0.020942 0.005835 -0.000868 -0.000267 -0.000388 9 H 0.427599 -0.052690 0.009672 -0.000267 0.001361 -0.005640 10 H 0.414818 -0.042031 -0.002687 -0.000388 -0.005640 0.008104 7 8 9 10 1 C 0.145768 0.009022 0.427599 0.414818 2 C -0.033818 -0.020942 -0.052690 -0.042031 3 O 0.023016 0.005835 0.009672 -0.002687 4 H 0.005835 -0.000868 -0.000267 -0.000388 5 H 0.009672 -0.000267 0.001361 -0.005640 6 H -0.002687 -0.000388 -0.005640 0.008104 7 O 8.129292 0.267662 -0.051855 -0.033621 8 H 0.267662 0.475315 0.009720 -0.015064 9 H -0.051855 0.009720 0.592385 -0.039079 10 H -0.033621 -0.015064 -0.039079 0.604932 Mulliken charges: 1 1 C -0.030159 2 C -0.030159 3 O -0.459265 4 H 0.269974 5 H 0.108793 6 H 0.110657 7 O -0.459265 8 H 0.269974 9 H 0.108793 10 H 0.110657 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.189290 2 C 0.189290 3 O -0.189290 7 O -0.189290 APT charges: 1 1 C 0.447081 2 C 0.447081 3 O -0.614202 4 H 0.250086 5 H -0.028910 6 H -0.054055 7 O -0.614202 8 H 0.250086 9 H -0.028910 10 H -0.054055 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.364116 2 C 0.364116 3 O -0.364116 7 O -0.364116 Electronic spatial extent (au): = 305.9598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.1215 Tot= 0.1215 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.8369 YY= -33.1893 ZZ= -20.6174 XY= -1.3501 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0443 YY= -7.3081 ZZ= 5.2638 XY= -1.3501 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -10.8836 XYY= 0.0000 XXY= 0.0000 XXZ= -4.3535 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.1443 XYZ= -0.8685 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -98.6253 YYYY= -202.8698 ZZZZ= -87.3264 XXXY= -43.2666 XXXZ= -0.0000 YYYX= -49.4933 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -51.2500 XXZZ= -28.6568 YYZZ= -43.2963 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -8.8035 N-N= 1.323556662724D+02 E-N=-8.056131543120D+02 KE= 2.294924120915D+02 Symmetry A KE= 1.159006945809D+02 Symmetry B KE= 1.135917175106D+02 Exact polarizability: 34.993 2.013 35.653 0.000 -0.000 38.001 Approx polarizability: 44.612 -0.636 46.228 -0.000 0.000 50.592 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -64.9948 -4.5062 -3.6971 0.0007 0.0009 0.0010 Low frequencies --- 5.2067 147.9931 315.1691 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1475.0006988 192.5859635 18.0675193 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B A A Frequencies -- -64.9853 147.9929 315.1691 Red. masses -- 1.1150 2.8598 2.5306 Frc consts -- 0.0028 0.0369 0.1481 IR Inten -- 260.9350 10.3743 0.5487 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.05 0.07 -0.10 0.07 -0.12 -0.01 2 6 0.01 -0.01 -0.01 0.05 -0.07 -0.10 -0.07 0.12 -0.01 3 8 -0.05 -0.01 -0.02 0.03 0.20 0.10 0.15 0.11 -0.01 4 1 0.63 0.28 0.14 0.04 0.40 -0.03 0.24 0.08 0.05 5 1 0.03 -0.02 0.01 0.23 -0.26 0.05 -0.41 0.16 -0.05 6 1 0.02 0.00 -0.05 -0.02 -0.20 -0.33 0.03 0.32 0.28 7 8 -0.05 -0.01 0.02 -0.03 -0.20 0.10 -0.15 -0.11 -0.01 8 1 0.63 0.28 -0.14 -0.04 -0.40 -0.03 -0.24 -0.08 0.05 9 1 0.03 -0.02 -0.01 -0.23 0.26 0.05 0.41 -0.16 -0.05 10 1 0.02 0.00 0.05 0.02 0.20 -0.33 -0.03 -0.32 0.28 4 5 6 A B A Frequencies -- 383.9359 525.3677 863.9049 Red. masses -- 1.0819 2.3817 2.8082 Frc consts -- 0.0940 0.3873 1.2348 IR Inten -- 2.9952 10.0816 30.9059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 0.14 0.06 -0.12 -0.14 -0.11 0.15 2 6 0.00 -0.01 0.00 0.14 0.06 0.12 0.14 0.11 0.15 3 8 -0.04 -0.03 -0.01 -0.10 -0.07 0.04 0.01 0.09 -0.11 4 1 0.64 0.22 0.17 -0.08 -0.10 0.07 0.05 -0.10 0.03 5 1 0.03 -0.03 0.03 -0.24 0.13 0.06 0.56 0.23 0.08 6 1 -0.01 -0.02 -0.02 0.31 0.37 0.34 0.08 0.01 -0.17 7 8 0.04 0.03 -0.01 -0.10 -0.07 -0.04 -0.01 -0.09 -0.11 8 1 -0.64 -0.22 0.17 -0.08 -0.10 -0.07 -0.05 0.10 0.03 9 1 -0.03 0.03 0.03 -0.24 0.13 -0.06 -0.56 -0.23 0.08 10 1 0.01 0.02 -0.02 0.31 0.37 -0.34 -0.08 -0.01 -0.17 7 8 9 B B A Frequencies -- 870.4532 1031.9093 1046.5800 Red. masses -- 1.6052 3.4208 1.5883 Frc consts -- 0.7166 2.1462 1.0250 IR Inten -- 6.7272 103.0408 51.7325 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.13 -0.05 -0.01 0.09 0.22 0.15 -0.00 0.03 2 6 -0.00 0.13 0.05 -0.01 0.09 -0.22 -0.15 0.00 0.03 3 8 -0.02 -0.07 0.05 0.01 -0.11 0.16 0.02 0.03 -0.03 4 1 0.04 -0.22 0.19 -0.03 0.36 -0.16 0.05 -0.36 0.23 5 1 0.45 -0.00 0.17 -0.06 0.30 -0.37 0.08 -0.27 0.24 6 1 -0.20 -0.23 -0.25 -0.02 0.09 0.09 -0.20 -0.11 -0.31 7 8 -0.02 -0.07 -0.05 0.01 -0.11 -0.16 -0.02 -0.03 -0.03 8 1 0.04 -0.22 -0.19 -0.03 0.36 0.16 -0.05 0.36 0.23 9 1 0.45 -0.00 -0.17 -0.06 0.30 0.37 -0.08 0.27 0.24 10 1 -0.20 -0.23 0.25 -0.02 0.09 -0.09 0.20 0.11 -0.31 10 11 12 A B A Frequencies -- 1094.8867 1187.3282 1246.9141 Red. masses -- 3.2956 1.1622 1.3224 Frc consts -- 2.3277 0.9653 1.2114 IR Inten -- 52.0041 9.2664 20.9570 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.22 0.14 -0.02 0.01 0.08 0.11 -0.02 0.03 2 6 -0.02 -0.22 0.14 -0.02 0.01 -0.08 -0.11 0.02 0.03 3 8 -0.02 0.10 -0.13 0.01 0.01 0.02 0.02 -0.02 0.01 4 1 -0.01 0.14 -0.17 0.08 -0.33 0.27 -0.04 0.31 -0.23 5 1 -0.31 -0.08 0.03 -0.15 -0.21 0.09 0.25 0.33 -0.19 6 1 -0.04 -0.21 0.46 0.19 0.34 -0.27 -0.26 -0.23 -0.02 7 8 0.02 -0.10 -0.13 0.01 0.01 -0.02 -0.02 0.02 0.01 8 1 0.01 -0.14 -0.17 0.08 -0.33 -0.27 0.04 -0.31 -0.23 9 1 0.31 0.08 0.03 -0.15 -0.21 -0.09 -0.25 -0.33 -0.19 10 1 0.04 0.21 0.46 0.19 0.34 0.27 0.26 0.23 -0.02 13 14 15 B A B Frequencies -- 1380.7305 1383.6443 1397.3648 Red. masses -- 1.2563 1.1599 1.2113 Frc consts -- 1.4111 1.3084 1.3935 IR Inten -- 16.0628 14.4979 15.7872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.06 0.01 -0.03 0.04 -0.05 -0.07 -0.05 2 6 -0.05 0.02 0.06 -0.01 0.03 0.04 -0.05 -0.07 0.05 3 8 0.03 -0.05 -0.01 0.02 -0.04 -0.02 0.00 0.01 0.01 4 1 -0.08 0.35 -0.31 -0.07 0.35 -0.31 0.03 -0.10 0.10 5 1 0.05 -0.12 0.18 -0.04 -0.32 0.32 0.35 0.42 -0.30 6 1 0.13 0.30 -0.33 0.09 0.18 -0.16 0.16 0.24 -0.09 7 8 0.03 -0.05 0.01 -0.02 0.04 -0.02 0.00 0.01 -0.01 8 1 -0.08 0.35 0.31 0.07 -0.35 -0.31 0.03 -0.10 -0.10 9 1 0.05 -0.12 -0.18 0.04 0.32 0.32 0.35 0.42 0.30 10 1 0.13 0.30 0.33 -0.09 -0.18 -0.16 0.16 0.24 0.09 16 17 18 A B A Frequencies -- 1408.2069 1487.5545 1491.9841 Red. masses -- 1.3312 1.0814 1.0935 Frc consts -- 1.5554 1.4098 1.4341 IR Inten -- 15.7235 7.7240 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.10 0.02 -0.04 -0.00 0.04 0.03 -0.01 -0.05 2 6 -0.06 -0.10 0.02 -0.04 -0.00 -0.04 -0.03 0.01 -0.05 3 8 0.01 0.00 0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.00 4 1 0.02 -0.01 0.02 -0.00 0.02 -0.02 -0.01 -0.02 0.01 5 1 0.21 0.16 -0.16 0.40 -0.24 0.18 0.43 -0.20 0.14 6 1 0.31 0.50 -0.19 0.08 0.20 0.45 0.01 0.11 0.50 7 8 -0.01 -0.00 0.01 -0.00 0.00 0.01 0.01 -0.00 -0.00 8 1 -0.02 0.01 0.02 -0.00 0.02 0.02 0.01 0.02 0.01 9 1 -0.21 -0.16 -0.16 0.40 -0.24 -0.18 -0.43 0.20 0.14 10 1 -0.31 -0.50 -0.19 0.08 0.20 -0.45 -0.01 -0.11 0.50 19 20 21 A B A Frequencies -- 3012.0699 3016.7702 3070.0044 Red. masses -- 1.0671 1.0586 1.0968 Frc consts -- 5.7041 5.6762 6.0906 IR Inten -- 24.1842 42.6402 40.8746 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.01 -0.04 0.00 0.03 -0.02 0.04 -0.04 2 6 -0.05 0.02 -0.01 -0.04 0.00 -0.03 0.02 -0.04 -0.04 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 0.00 -0.00 0.00 -0.01 -0.00 5 1 -0.02 0.13 0.17 -0.03 0.24 0.32 -0.03 0.41 0.54 6 1 0.57 -0.35 0.02 0.50 -0.31 0.01 -0.17 0.10 -0.01 7 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 9 1 0.02 -0.13 0.17 -0.03 0.24 -0.32 0.03 -0.41 0.54 10 1 -0.57 0.35 0.02 0.50 -0.31 -0.01 0.17 -0.10 -0.01 22 23 24 B B A Frequencies -- 3075.7677 3837.6352 3839.4867 Red. masses -- 1.1079 1.0666 1.0665 Frc consts -- 6.1753 9.2548 9.2629 IR Inten -- 38.6107 14.7507 56.8149 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 0.03 -0.05 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 8 -0.00 0.00 0.00 0.02 -0.02 -0.03 0.02 -0.02 -0.03 4 1 0.00 -0.01 -0.00 -0.28 0.35 0.55 -0.28 0.35 0.55 5 1 -0.02 0.35 0.47 -0.00 0.00 0.01 -0.00 0.01 0.01 6 1 -0.34 0.20 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 7 8 -0.00 0.00 -0.00 0.02 -0.02 0.03 -0.02 0.02 -0.03 8 1 0.00 -0.01 0.00 -0.28 0.35 -0.55 0.28 -0.35 0.55 9 1 -0.02 0.35 -0.47 -0.00 0.00 -0.01 0.00 -0.01 0.01 10 1 -0.34 0.20 0.01 -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 -- 118.953674 331.988440 402.707827 X 0.504888 0.000000 0.863185 Y 0.863185 -0.000000 -0.504888 Z 0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.72813 0.26089 0.21508 Rotational constants (GHZ): 15.17180 5.43616 4.48152 1 imaginary frequencies ignored. Zero-point vibrational energy 222001.0 (Joules/Mol) 53.05950 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 212.93 453.46 552.40 755.89 1242.97 (Kelvin) 1252.39 1484.69 1505.80 1575.30 1708.30 1794.03 1986.56 1990.76 2010.50 2026.10 2140.26 2146.63 4333.70 4340.46 4417.05 4425.34 5521.50 5524.16 Zero-point correction= 0.084556 (Hartree/Particle) Thermal correction to Energy= 0.089251 Thermal correction to Enthalpy= 0.090196 Thermal correction to Gibbs Free Energy= 0.058092 Sum of electronic and zero-point Energies= -230.254089 Sum of electronic and thermal Energies= -230.249394 Sum of electronic and thermal Enthalpies= -230.248450 Sum of electronic and thermal Free Energies= -230.280554 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.006 15.239 67.568 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.295 Rotational 0.889 2.981 22.901 Vibrational 54.229 9.277 6.372 Vibration 1 0.617 1.905 2.698 Vibration 2 0.703 1.645 1.335 Vibration 3 0.753 1.504 1.024 Vibration 4 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.190437D-26 -26.720248 -61.525645 Total V=0 0.148812D+13 12.172639 28.028537 Vib (Bot) 0.439302D-38 -38.357237 -88.320801 Vib (Bot) 1 0.137091D+01 0.137010 0.315477 Vib (Bot) 2 0.598161D+00 -0.223182 -0.513895 Vib (Bot) 3 0.469626D+00 -0.328248 -0.755819 Vib (Bot) 4 0.305724D+00 -0.514670 -1.185071 Vib (V=0) 0.343281D+01 0.535650 1.233380 Vib (V=0) 1 0.195925D+01 0.292089 0.672560 Vib (V=0) 2 0.127961D+01 0.107079 0.246558 Vib (V=0) 3 0.118597D+01 0.074072 0.170557 Vib (V=0) 4 0.108606D+01 0.035854 0.082557 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.192056D+08 7.283428 16.770712 Rotational 0.225715D+05 4.353561 10.024445 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006233 -0.000005760 -0.000018892 2 6 0.000008336 -0.000001591 0.000018892 3 8 -0.000007789 -0.000003931 -0.000008486 4 1 0.000001472 0.000002341 0.000001034 5 1 -0.000000847 0.000001338 -0.000003215 6 1 -0.000001114 0.000001958 -0.000005571 7 8 -0.000001466 0.000008601 0.000008486 8 1 -0.000001008 -0.000002575 -0.000001034 9 1 -0.000001579 -0.000000113 0.000003215 10 1 -0.000002237 -0.000000267 0.000005571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018892 RMS 0.000006505 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008760 RMS 0.000003380 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 --- -0.00014 0.00252 0.00645 0.04631 0.04730 Eigenvalues --- 0.05230 0.05875 0.09798 0.10104 0.12015 Eigenvalues --- 0.13259 0.16350 0.16603 0.21833 0.24183 Eigenvalues --- 0.28206 0.32045 0.32104 0.32818 0.33172 Eigenvalues --- 0.36246 0.37354 0.52966 0.53048 Eigenvalue 1 is -1.45D-04 should be greater than 0.000000 Eigenvector: D15 D12 D13 D10 D14 1 0.41076 -0.41076 0.40922 -0.40922 0.40346 D11 A14 A13 A7 A1 1 -0.40346 0.01929 -0.01929 0.01615 -0.01615 Angle between quadratic step and forces= 57.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.65D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87034 0.00000 0.00000 0.00004 0.00004 2.87038 R2 2.69837 -0.00001 0.00000 -0.00004 -0.00004 2.69833 R3 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R4 2.06986 -0.00000 0.00000 -0.00001 -0.00001 2.06985 R5 2.69837 -0.00001 0.00000 -0.00004 -0.00004 2.69833 R6 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R7 2.06986 -0.00000 0.00000 -0.00001 -0.00001 2.06985 R8 1.81915 -0.00000 0.00000 -0.00000 -0.00000 1.81914 R9 1.81915 -0.00000 0.00000 -0.00000 -0.00000 1.81914 A1 1.95375 -0.00000 0.00000 -0.00002 -0.00002 1.95373 A2 1.91261 -0.00000 0.00000 -0.00003 -0.00003 1.91259 A3 1.91799 -0.00000 0.00000 -0.00004 -0.00004 1.91795 A4 1.85963 0.00000 0.00000 0.00003 0.00003 1.85965 A5 1.92931 0.00001 0.00000 0.00005 0.00005 1.92935 A6 1.88860 0.00000 0.00000 0.00002 0.00002 1.88862 A7 1.95375 -0.00000 0.00000 -0.00002 -0.00002 1.95373 A8 1.91261 -0.00000 0.00000 -0.00003 -0.00003 1.91259 A9 1.91799 -0.00000 0.00000 -0.00004 -0.00004 1.91795 A10 1.85963 0.00000 0.00000 0.00003 0.00003 1.85965 A11 1.92931 0.00001 0.00000 0.00005 0.00005 1.92935 A12 1.88860 0.00000 0.00000 0.00002 0.00002 1.88862 A13 1.88765 0.00000 0.00000 0.00003 0.00003 1.88768 A14 1.88765 0.00000 0.00000 0.00003 0.00003 1.88768 D1 1.06396 0.00000 0.00000 -0.00007 -0.00007 1.06389 D2 3.12320 0.00000 0.00000 -0.00007 -0.00007 3.12314 D3 -1.08687 -0.00000 0.00000 -0.00009 -0.00009 -1.08696 D4 3.12320 0.00000 0.00000 -0.00007 -0.00007 3.12314 D5 -1.10074 0.00000 0.00000 -0.00007 -0.00007 -1.10080 D6 0.97237 -0.00000 0.00000 -0.00008 -0.00008 0.97229 D7 -1.08687 -0.00000 0.00000 -0.00009 -0.00009 -1.08696 D8 0.97237 -0.00000 0.00000 -0.00008 -0.00008 0.97229 D9 3.04548 -0.00000 0.00000 -0.00010 -0.00010 3.04538 D10 -1.43104 0.00000 0.00000 -0.00001 -0.00001 -1.43105 D11 2.76156 0.00000 0.00000 0.00002 0.00002 2.76158 D12 0.71338 -0.00000 0.00000 -0.00004 -0.00004 0.71334 D13 -1.43104 0.00000 0.00000 -0.00001 -0.00001 -1.43105 D14 2.76156 0.00000 0.00000 0.00002 0.00002 2.76158 D15 0.71338 -0.00000 0.00000 -0.00004 -0.00004 0.71334 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000091 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-1.604408D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5189 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4279 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4279 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0953 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9627 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9627 -DE/DX = 0.0 ! ! A1 A(2,1,7) 111.9418 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.5847 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.8927 -DE/DX = 0.0 ! ! A4 A(7,1,9) 106.5487 -DE/DX = 0.0 ! ! A5 A(7,1,10) 110.5411 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.2088 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9418 -DE/DX = 0.0 ! ! A8 A(1,2,5) 109.5847 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.8927 -DE/DX = 0.0 ! ! A10 A(3,2,5) 106.5487 -DE/DX = 0.0 ! ! A11 A(3,2,6) 110.5411 -DE/DX = 0.0 ! ! A12 A(5,2,6) 108.2088 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.1545 -DE/DX = 0.0 ! ! A14 A(1,7,8) 108.1545 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 60.9604 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) 178.9463 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -62.2731 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 178.9463 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -63.0677 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 55.7128 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -62.2731 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) 55.7128 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) 174.4934 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -81.9926 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) 158.2259 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) 40.8739 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -81.9926 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 158.2259 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) 40.8739 -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 0.477959D-01 0.121485D+00 0.405231D+00 x -0.426722D-01 -0.108462D+00 -0.361790D+00 y 0.215299D-01 0.547235D-01 0.182538D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.362154D+02 0.536657D+01 0.597112D+01 aniso 0.443250D+01 0.656829D+00 0.730821D+00 xx 0.370704D+02 0.549326D+01 0.611208D+01 yx -0.184363D+01 -0.273198D+00 -0.303974D+00 yy 0.343465D+02 0.508962D+01 0.566297D+01 zx 0.326063D+00 0.483175D-01 0.537605D-01 zy 0.646255D+00 0.957652D-01 0.106553D+00 zz 0.372295D+02 0.551684D+01 0.613831D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.01043376 0.01729902 -0.01785659 6 2.55467412 -1.31150191 -0.01785659 8 4.03614449 -0.65293885 -2.17487637 1 3.48756582 -1.67833683 -3.57377613 1 3.63944829 -0.72993462 1.64064895 1 2.27894041 -3.36077851 0.07563832 8 -1.47103660 -0.64126403 -2.17487637 1 -0.92245793 0.38413395 -3.57377613 1 -1.07434040 -0.56426826 1.64064895 1 0.28616747 2.06657563 0.07563832 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.477959D-01 0.121485D+00 0.405231D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.477959D-01 0.121485D+00 0.405231D+00 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 0.362154D+02 0.536657D+01 0.597112D+01 aniso 0.443250D+01 0.656829D+00 0.730821D+00 xx 0.370379D+02 0.548846D+01 0.610673D+01 yx -0.110342D+01 -0.163510D+00 -0.181930D+00 yy 0.336078D+02 0.498016D+01 0.554118D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.380006D+02 0.563110D+01 0.626544D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H6O2\ESSELMAN\30-May- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H6O2 1,2-ethanediol g'Gg'\\0,1\C,0.0132381784,0.0052607 707,0.0008058519\C,0.0036344876,-0.0137737277,1.5195765031\O,1.3219425 302,0.065122355,2.0625141788\H,1.7057261626,-0.8175955702,2.0477628835 \H,-0.5396803757,0.8577289851,1.8934488835\H,-0.5062643001,-0.91455783 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The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 0 hours 3 minutes 58.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 15.5 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 17:23:13 2026.