Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385082/Gau-68751.inp" -scrdir="/scratch/webmo-1704971/385082/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 68752. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 15-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; ------------------------- C3H5O(-1) acetone enolate ------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 O 2 B5 1 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.54 B2 1.309 B3 1.09 B4 1.09 B5 1.5 B6 1.09 B7 1.09 B8 1.09 A1 120. A2 120. A3 120. A4 120. A5 109.47122 A6 109.47122 A7 109.47122 D1 0. D2 180. D3 180. D4 180. D5 -60. D6 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,7) 1.09 estimate D2E/DX2 ! ! R3 R(1,8) 1.09 estimate D2E/DX2 ! ! R4 R(1,9) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.309 estimate D2E/DX2 ! ! R6 R(2,6) 1.5 estimate D2E/DX2 ! ! R7 R(3,4) 1.09 estimate D2E/DX2 ! ! R8 R(3,5) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A5 A(7,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(8,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,6) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,5) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,5) 120.0 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(7,1,2,6) 0.0 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(8,1,2,6) 120.0 estimate D2E/DX2 ! ! D5 D(9,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(9,1,2,6) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,5) 180.0 estimate D2E/DX2 ! ! D9 D(6,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(6,2,3,5) 0.0 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= 40 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 1.540000 3 6 0 1.133627 0.000000 2.194500 4 1 0 2.077595 0.000000 1.649500 5 1 0 1.133627 0.000000 3.284500 6 8 0 -1.299038 0.000000 2.290000 7 1 0 -1.027662 0.000000 -0.363333 8 1 0 0.513831 0.889981 -0.363333 9 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.470008 1.309000 0.000000 4 H 2.652782 2.080479 1.090000 0.000000 5 H 3.474630 2.080479 1.090000 1.887935 0.000000 6 O 2.632793 1.500000 2.434539 3.436843 2.628096 7 H 1.090000 2.163046 3.348684 3.700556 4.240030 8 H 1.090000 2.163046 2.778259 2.699800 3.805641 9 H 1.090000 2.163046 2.778259 2.699800 3.805641 6 7 8 9 6 O 0.000000 7 H 2.667175 0.000000 8 H 3.334477 1.779963 0.000000 9 H 3.334477 1.779963 1.779963 0.000000 Stoichiometry C3H5O(1-) Framework group CS[SG(C3H3O),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183027 -1.426130 0.000000 2 6 0 0.000000 0.102956 0.000000 3 6 0 -1.047806 0.887547 0.000000 4 1 0 -2.049856 0.458598 0.000000 5 1 0 -0.918261 1.969821 0.000000 6 8 0 1.378967 0.693251 0.000000 7 1 0 0.794170 -1.909024 0.000000 8 1 0 -0.736397 -1.725820 0.889981 9 1 0 -0.736397 -1.725820 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3772374 8.3681614 4.7721950 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 105 symmetry adapted cartesian basis functions of A' symmetry. There are 41 symmetry adapted cartesian basis functions of A" symmetry. There are 97 symmetry adapted basis functions of A' symmetry. There are 41 symmetry adapted basis functions of A" symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 108.0951820194 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 138 RedAO= T EigKep= 5.84D-05 NBF= 97 41 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 97 41 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=69692413. 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. EnCoef did 2 forward-backward iterations EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -192.586291434 A.U. after 16 cycles NFock= 16 Conv=0.28D-08 -V/T= 2.0051 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.83602 -10.01362 -9.99845 -9.93966 -0.67019 Alpha occ. eigenvalues -- -0.56641 -0.49980 -0.32156 -0.25586 -0.25556 Alpha occ. eigenvalues -- -0.24320 -0.18323 -0.12015 -0.09546 -0.00163 Alpha occ. eigenvalues -- 0.01125 Alpha virt. eigenvalues -- 0.13344 0.15404 0.16988 0.18178 0.19101 Alpha virt. eigenvalues -- 0.20283 0.20508 0.23993 0.24963 0.26053 Alpha virt. eigenvalues -- 0.27226 0.27323 0.28263 0.32603 0.33853 Alpha virt. eigenvalues -- 0.35086 0.36715 0.37463 0.40785 0.42274 Alpha virt. eigenvalues -- 0.44560 0.46918 0.50371 0.53382 0.55155 Alpha virt. eigenvalues -- 0.57343 0.59405 0.63461 0.67375 0.70318 Alpha virt. eigenvalues -- 0.71741 0.73726 0.76292 0.76546 0.78221 Alpha virt. eigenvalues -- 0.80457 0.82601 0.86775 0.88008 0.92223 Alpha virt. eigenvalues -- 0.94258 0.97223 0.99055 1.01777 1.05577 Alpha virt. eigenvalues -- 1.17928 1.20129 1.21382 1.26834 1.29246 Alpha virt. eigenvalues -- 1.29427 1.32551 1.37586 1.41265 1.43821 Alpha virt. eigenvalues -- 1.46365 1.51118 1.60744 1.61361 1.65588 Alpha virt. eigenvalues -- 1.68514 1.82888 1.88320 1.88887 1.92775 Alpha virt. eigenvalues -- 1.94086 1.97902 2.05326 2.06730 2.14380 Alpha virt. eigenvalues -- 2.22553 2.29038 2.36566 2.37264 2.38464 Alpha virt. eigenvalues -- 2.48226 2.50890 2.52557 2.58022 2.64663 Alpha virt. eigenvalues -- 2.72275 2.79203 2.82285 2.95780 2.98402 Alpha virt. eigenvalues -- 2.98729 3.03236 3.10569 3.26000 3.26986 Alpha virt. eigenvalues -- 3.34009 3.42300 3.45466 3.53244 3.59604 Alpha virt. eigenvalues -- 3.60091 3.65540 3.69950 3.70920 3.75186 Alpha virt. eigenvalues -- 3.79979 3.91111 3.91860 4.02348 4.04256 Alpha virt. eigenvalues -- 4.31619 4.38114 4.41772 4.49599 5.03082 Alpha virt. eigenvalues -- 5.30301 5.44835 5.76657 7.05840 7.08463 Alpha virt. eigenvalues -- 7.22350 7.38553 7.56221 23.87993 24.17119 Alpha virt. eigenvalues -- 24.41434 50.21187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.210919 1.000218 -3.890177 0.128572 0.003363 -0.215481 2 C 1.000218 7.221967 -2.952318 0.112735 -0.055392 0.827422 3 C -3.890177 -2.952318 12.797190 0.072848 0.441117 -0.388067 4 H 0.128572 0.112735 0.072848 0.722461 -0.057503 0.015180 5 H 0.003363 -0.055392 0.441117 -0.057503 0.629611 -0.014043 6 O -0.215481 0.827422 -0.388067 0.015180 -0.014043 8.551026 7 H 0.454276 -0.051701 -0.014855 0.000116 -0.000250 -0.003778 8 H 0.298263 -0.047705 0.097646 -0.002149 -0.000156 0.004874 9 H 0.298263 -0.047705 0.097646 -0.002149 -0.000156 0.004874 7 8 9 1 C 0.454276 0.298263 0.298263 2 C -0.051701 -0.047705 -0.047705 3 C -0.014855 0.097646 0.097646 4 H 0.000116 -0.002149 -0.002149 5 H -0.000250 -0.000156 -0.000156 6 O -0.003778 0.004874 0.004874 7 H 0.567201 -0.032901 -0.032901 8 H -0.032901 0.644868 -0.043077 9 H -0.032901 -0.043077 0.644868 Mulliken charges: 1 1 C -0.288216 2 C -0.007520 3 C -0.261029 4 H 0.009890 5 H 0.053411 6 O -0.782008 7 H 0.114795 8 H 0.080338 9 H 0.080338 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012744 2 C -0.007520 3 C -0.197728 6 O -0.782008 Electronic spatial extent (au): = 309.1152 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5210 Y= -3.3454 Z= -0.0000 Tot= 4.8569 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6876 YY= -33.4181 ZZ= -31.0570 XY= -2.3446 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9667 YY= 1.3028 ZZ= 3.6639 XY= -2.3446 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5405 YYY= 0.9754 ZZZ= -0.0000 XYY= 0.8009 XXY= -8.2883 XXZ= 0.0000 XZZ= 2.3869 YZZ= -3.4952 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -226.0268 YYYY= -246.4607 ZZZZ= -53.3680 XXXY= -3.6740 XXXZ= -0.0000 YYYX= -7.4615 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -79.3508 XXZZ= -47.8029 YYZZ= -49.9739 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.4899 N-N= 1.080951820194D+02 E-N=-6.733532300509D+02 KE= 1.916091569856D+02 Symmetry A' KE= 1.835072880881D+02 Symmetry A" KE= 8.101868897528D+00 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 -0.011030187 -0.000000000 0.016705520 2 6 -0.124586686 -0.000000000 0.035414054 3 6 0.043905953 0.000000000 0.021983078 4 1 0.002366361 0.000000000 0.003640696 5 1 0.002955033 -0.000000000 -0.004643475 6 8 0.083720627 0.000000000 -0.065054010 7 1 0.000060683 -0.000000000 -0.000808433 8 1 0.001304108 0.001365559 -0.003618715 9 1 0.001304108 -0.001365559 -0.003618715 ------------------------------------------------------------------- Cartesian Forces: Max 0.124586686 RMS 0.033836218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105031128 RMS 0.022305556 Search for a local minimum. Step number 1 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.03293 0.03293 0.07243 Eigenvalues --- 0.07243 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.25000 0.25000 0.28519 0.32377 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.64754 RFO step: Lambda=-3.83602633D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.932 Iteration 1 RMS(Cart)= 0.05906674 RMS(Int)= 0.01398437 Iteration 2 RMS(Cart)= 0.01325878 RMS(Int)= 0.00004725 Iteration 3 RMS(Cart)= 0.00004625 RMS(Int)= 0.00003683 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003683 ClnCor: largest displacement from symmetrization is 6.01D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00866 0.00000 -0.02493 -0.02493 2.88524 R2 2.05980 0.00021 0.00000 0.00051 0.00051 2.06031 R3 2.05980 0.00294 0.00000 0.00708 0.00708 2.06688 R4 2.05980 0.00294 0.00000 0.00708 0.00708 2.06688 R5 2.47365 0.05312 0.00000 0.07215 0.07215 2.54580 R6 2.83459 -0.10503 0.00000 -0.27020 -0.27020 2.56439 R7 2.05980 0.00023 0.00000 0.00055 0.00055 2.06035 R8 2.05980 -0.00464 0.00000 -0.01119 -0.01119 2.04861 A1 1.91063 -0.00011 0.00000 -0.00086 -0.00087 1.90976 A2 1.91063 0.00334 0.00000 0.01587 0.01579 1.92643 A3 1.91063 0.00334 0.00000 0.01587 0.01579 1.92643 A4 1.91063 -0.00173 0.00000 -0.00844 -0.00845 1.90219 A5 1.91063 -0.00173 0.00000 -0.00844 -0.00845 1.90219 A6 1.91063 -0.00312 0.00000 -0.01400 -0.01414 1.89649 A7 2.09440 0.00495 0.00000 0.01600 0.01600 2.11040 A8 2.09440 -0.02300 0.00000 -0.07430 -0.07430 2.02010 A9 2.09440 0.01804 0.00000 0.05830 0.05830 2.15269 A10 2.09440 0.00393 0.00000 0.01844 0.01844 2.11284 A11 2.09440 0.00108 0.00000 0.00507 0.00507 2.09947 A12 2.09440 -0.00501 0.00000 -0.02351 -0.02351 2.07088 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04720 -0.00014 0.00000 -0.00114 -0.00119 -1.04839 D4 2.09440 -0.00014 0.00000 -0.00114 -0.00119 2.09320 D5 1.04720 0.00014 0.00000 0.00114 0.00119 1.04839 D6 -2.09440 0.00014 0.00000 0.00114 0.00119 -2.09320 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.105031 0.000450 NO RMS Force 0.022306 0.000300 NO Maximum Displacement 0.272539 0.001800 NO RMS Displacement 0.066277 0.001200 NO Predicted change in Energy=-2.081680D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027174 0.000000 0.017141 2 6 0 -0.011503 0.000000 1.543866 3 6 0 1.151305 0.000000 2.224143 4 1 0 2.108430 0.000000 1.701986 5 1 0 1.150578 0.000000 3.308220 6 8 0 -1.227722 0.000000 2.145779 7 1 0 -1.059074 0.000000 -0.334813 8 1 0 0.480485 0.888552 -0.368911 9 1 0 0.480485 -0.888552 -0.368911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526806 0.000000 3 C 2.501933 1.347181 0.000000 4 H 2.720204 2.125821 1.090292 0.000000 5 H 3.495469 2.112670 1.084077 1.870151 0.000000 6 O 2.443853 1.357014 2.380317 3.365540 2.647183 7 H 1.090270 2.151009 3.381424 3.765851 4.260780 8 H 1.093745 2.165708 2.821959 2.779990 3.841853 9 H 1.093745 2.165708 2.821959 2.779990 3.841853 6 7 8 9 6 O 0.000000 7 H 2.486318 0.000000 8 H 3.167201 1.777901 0.000000 9 H 3.167201 1.777901 1.777105 0.000000 Stoichiometry C3H5O(1-) Framework group CS[SG(C3H3O),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155224 -1.387857 0.000000 2 6 0 -0.000000 0.131038 -0.000000 3 6 0 -1.220146 0.702125 -0.000000 4 1 0 -2.125510 0.094628 -0.000000 5 1 0 -1.318562 1.781726 -0.000000 6 8 0 1.156078 0.841652 0.000000 7 1 0 1.214987 -1.643968 0.000000 8 1 0 -0.315003 -1.818716 0.888552 9 1 0 -0.315003 -1.818716 -0.888552 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3487772 9.2394014 5.0361592 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 105 symmetry adapted cartesian basis functions of A' symmetry. There are 41 symmetry adapted cartesian basis functions of A" symmetry. There are 97 symmetry adapted basis functions of A' symmetry. There are 41 symmetry adapted basis functions of A" symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 110.5734597900 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 138 RedAO= T EigKep= 6.28D-05 NBF= 97 41 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 97 41 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385082/Gau-68752.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.995102 -0.000000 -0.000000 -0.098851 Ang= -11.35 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') 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=69692413. 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) = -192.614701645 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0045 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 0.000774801 -0.000000000 0.001359158 2 6 -0.076135273 0.000000000 0.030117376 3 6 0.024636331 -0.000000000 0.003267165 4 1 -0.000460572 0.000000000 0.001899406 5 1 0.000623212 -0.000000000 -0.000556103 6 8 0.048419531 -0.000000000 -0.031302427 7 1 -0.000014865 -0.000000000 0.000796113 8 1 0.001078418 0.000154150 -0.002790344 9 1 0.001078418 -0.000154150 -0.002790344 ------------------------------------------------------------------- Cartesian Forces: Max 0.076135273 RMS 0.019880287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057280218 RMS 0.011736867 Search for a local minimum. Step number 2 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.84D-02 DEPred=-2.08D-02 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0003D-01 Trust test= 1.36D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01571 0.03293 0.03293 0.07073 Eigenvalues --- 0.07174 0.15008 0.16000 0.16000 0.16000 Eigenvalues --- 0.16065 0.17874 0.25612 0.26693 0.29968 Eigenvalues --- 0.34808 0.34813 0.34813 0.34813 0.34917 Eigenvalues --- 0.63217 RFO step: Lambda=-2.58922042D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.55678. Iteration 1 RMS(Cart)= 0.02961374 RMS(Int)= 0.00062411 Iteration 2 RMS(Cart)= 0.00103523 RMS(Int)= 0.00007409 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00007409 ClnCor: largest displacement from symmetrization is 2.32D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88524 0.00340 -0.01388 0.04105 0.02716 2.91241 R2 2.06031 -0.00024 0.00028 -0.00151 -0.00122 2.05909 R3 2.06688 0.00161 0.00394 0.00122 0.00516 2.07204 R4 2.06688 0.00161 0.00394 0.00122 0.00516 2.07204 R5 2.54580 0.02373 0.04017 0.00743 0.04760 2.59340 R6 2.56439 -0.05728 -0.15045 -0.04009 -0.19053 2.37385 R7 2.06035 -0.00131 0.00031 -0.00629 -0.00598 2.05437 R8 2.04861 -0.00056 -0.00623 0.00690 0.00067 2.04928 A1 1.90976 -0.00213 -0.00049 -0.01941 -0.01981 1.88995 A2 1.92643 0.00307 0.00879 0.01023 0.01893 1.94535 A3 1.92643 0.00307 0.00879 0.01023 0.01893 1.94535 A4 1.90219 -0.00055 -0.00470 0.00491 0.00030 1.90248 A5 1.90219 -0.00055 -0.00470 0.00491 0.00030 1.90248 A6 1.89649 -0.00299 -0.00787 -0.01083 -0.01894 1.87755 A7 2.11040 -0.00774 0.00891 -0.06314 -0.05423 2.05617 A8 2.02010 -0.00456 -0.04137 0.04370 0.00233 2.02243 A9 2.15269 0.01230 0.03246 0.01944 0.05189 2.20458 A10 2.11284 0.00156 0.01027 -0.00759 0.00268 2.11551 A11 2.09947 -0.00014 0.00282 -0.00757 -0.00474 2.09472 A12 2.07088 -0.00142 -0.01309 0.01516 0.00207 2.07295 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04839 -0.00012 -0.00066 0.00015 -0.00064 -1.04903 D4 2.09320 -0.00012 -0.00066 0.00015 -0.00064 2.09256 D5 1.04839 0.00012 0.00066 -0.00015 0.00064 1.04903 D6 -2.09320 0.00012 0.00066 -0.00015 0.00064 -2.09256 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.057280 0.000450 NO RMS Force 0.011737 0.000300 NO Maximum Displacement 0.088063 0.001800 NO RMS Displacement 0.029508 0.001200 NO Predicted change in Energy=-9.447622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029348 -0.000000 0.028654 2 6 0 -0.054734 -0.000000 1.569625 3 6 0 1.148416 0.000000 2.229801 4 1 0 2.089550 0.000000 1.685644 5 1 0 1.172354 0.000000 3.313970 6 8 0 -1.193849 -0.000000 2.099178 7 1 0 -1.058175 -0.000000 -0.330227 8 1 0 0.485798 0.884675 -0.364072 9 1 0 0.485798 -0.884675 -0.364072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541181 0.000000 3 C 2.496433 1.372371 0.000000 4 H 2.689859 2.147420 1.087125 0.000000 5 H 3.498197 2.132717 1.084433 1.868875 0.000000 6 O 2.375529 1.256189 2.345905 3.309339 2.659819 7 H 1.089624 2.148565 3.379761 3.737902 4.272637 8 H 1.096475 2.194085 2.819555 2.748819 3.844737 9 H 1.096475 2.194085 2.819555 2.748819 3.844737 6 7 8 9 6 O 0.000000 7 H 2.433190 0.000000 8 H 3.109898 1.779789 0.000000 9 H 3.109898 1.779789 1.769349 0.000000 Stoichiometry C3H5O(1-) Framework group CS[SG(C3H3O),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477968 -1.296123 0.000000 2 6 0 -0.000000 0.169068 0.000000 3 6 0 -1.352577 0.401311 0.000000 4 1 0 -2.065120 -0.419739 0.000000 5 1 0 -1.728375 1.418548 0.000000 6 8 0 0.904483 1.040802 0.000000 7 1 0 1.567584 -1.300290 0.000000 8 1 0 0.118850 -1.835236 0.884675 9 1 0 0.118850 -1.835236 -0.884675 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7424184 9.3893704 5.1719868 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 105 symmetry adapted cartesian basis functions of A' symmetry. There are 41 symmetry adapted cartesian basis functions of A" symmetry. There are 97 symmetry adapted basis functions of A' symmetry. There are 41 symmetry adapted basis functions of A" symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 112.2222611047 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 138 RedAO= T EigKep= 7.52D-05 NBF= 97 41 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 97 41 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385082/Gau-68752.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.993074 -0.000000 0.000000 -0.117490 Ang= -13.49 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') 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=69692413. 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) = -192.620968153 A.U. after 13 cycles NFock= 13 Conv=0.22D-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 0.003160655 0.000000000 -0.004492280 2 6 0.005038967 0.000000000 -0.002515731 3 6 0.012501071 0.000000000 0.001026546 4 1 0.000051943 0.000000000 0.001167439 5 1 0.000748141 0.000000000 0.000145389 6 8 -0.020237103 0.000000000 0.006797387 7 1 -0.000819761 -0.000000000 -0.000966360 8 1 -0.000221957 -0.000271579 -0.000581195 9 1 -0.000221957 0.000271579 -0.000581195 ------------------------------------------------------------------- Cartesian Forces: Max 0.020237103 RMS 0.005016416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021216443 RMS 0.004904386 Search for a local minimum. Step number 3 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.27D-03 DEPred=-9.45D-03 R= 6.63D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 8.4853D-01 6.4719D-01 Trust test= 6.63D-01 RLast= 2.16D-01 DXMaxT set to 6.47D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01624 0.03293 0.03293 0.06891 Eigenvalues --- 0.07208 0.15885 0.16000 0.16000 0.16002 Eigenvalues --- 0.16059 0.22124 0.25823 0.27945 0.34767 Eigenvalues --- 0.34809 0.34813 0.34813 0.34843 0.47443 Eigenvalues --- 0.62292 RFO step: Lambda=-1.07082846D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.12727. Iteration 1 RMS(Cart)= 0.01530413 RMS(Int)= 0.00009343 Iteration 2 RMS(Cart)= 0.00014486 RMS(Int)= 0.00000631 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000631 ClnCor: largest displacement from symmetrization is 2.65D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91241 0.00665 -0.00346 0.02261 0.01915 2.93156 R2 2.05909 0.00109 0.00016 0.00253 0.00268 2.06177 R3 2.07204 -0.00012 -0.00066 0.00098 0.00032 2.07236 R4 2.07204 -0.00012 -0.00066 0.00098 0.00032 2.07236 R5 2.59340 0.01279 -0.00606 0.02727 0.02121 2.61462 R6 2.37385 0.02122 0.02425 0.00777 0.03202 2.40587 R7 2.05437 -0.00054 0.00076 -0.00222 -0.00146 2.05291 R8 2.04928 0.00016 -0.00009 -0.00023 -0.00031 2.04897 A1 1.88995 0.00060 0.00252 -0.00116 0.00135 1.89130 A2 1.94535 0.00068 -0.00241 0.00910 0.00668 1.95204 A3 1.94535 0.00068 -0.00241 0.00910 0.00668 1.95204 A4 1.90248 -0.00069 -0.00004 -0.00474 -0.00479 1.89769 A5 1.90248 -0.00069 -0.00004 -0.00474 -0.00479 1.89769 A6 1.87755 -0.00066 0.00241 -0.00810 -0.00570 1.87185 A7 2.05617 -0.00525 0.00690 -0.02594 -0.01904 2.03714 A8 2.02243 -0.00019 -0.00030 -0.00585 -0.00615 2.01628 A9 2.20458 0.00543 -0.00660 0.03179 0.02519 2.22977 A10 2.11551 0.00091 -0.00034 0.00716 0.00682 2.12233 A11 2.09472 0.00031 0.00060 0.00119 0.00179 2.09651 A12 2.07295 -0.00122 -0.00026 -0.00835 -0.00861 2.06434 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D3 -1.04903 -0.00005 0.00008 -0.00107 -0.00098 -1.05001 D4 2.09256 -0.00005 0.00008 -0.00107 -0.00098 2.09158 D5 1.04903 0.00005 -0.00008 0.00107 0.00098 1.05001 D6 -2.09256 0.00005 -0.00008 0.00107 0.00098 -2.09158 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.021216 0.000450 NO RMS Force 0.004904 0.000300 NO Maximum Displacement 0.062246 0.001800 NO RMS Displacement 0.015300 0.001200 NO Predicted change in Energy=-6.927751D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027614 -0.000000 0.029203 2 6 0 -0.065016 -0.000000 1.580065 3 6 0 1.155482 0.000000 2.231771 4 1 0 2.093449 0.000000 1.683698 5 1 0 1.193711 0.000000 3.315364 6 8 0 -1.226788 -0.000000 2.100790 7 1 0 -1.054511 -0.000000 -0.339389 8 1 0 0.488549 0.882963 -0.366502 9 1 0 0.488549 -0.882963 -0.366502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551313 0.000000 3 C 2.500205 1.383595 0.000000 4 H 2.690030 2.160952 1.086355 0.000000 5 H 3.505780 2.143748 1.084267 1.863294 0.000000 6 O 2.393636 1.273134 2.385868 3.346333 2.708138 7 H 1.091044 2.159492 3.390418 3.741996 4.290889 8 H 1.096646 2.207981 2.824083 2.749299 3.851365 9 H 1.096646 2.207981 2.824083 2.749299 3.851365 6 7 8 9 6 O 0.000000 7 H 2.446253 0.000000 8 H 3.132018 1.778031 0.000000 9 H 3.132018 1.778031 1.765927 0.000000 Stoichiometry C3H5O(1-) Framework group CS[SG(C3H3O),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468679 -1.301355 0.000000 2 6 0 -0.000000 0.177467 0.000000 3 6 0 -1.366049 0.397114 -0.000000 4 1 0 -2.074963 -0.426055 -0.000000 5 1 0 -1.754385 1.409454 -0.000000 6 8 0 0.929457 1.047512 0.000000 7 1 0 1.559622 -1.316182 0.000000 8 1 0 0.109147 -1.843336 0.882963 9 1 0 0.109147 -1.843336 -0.882963 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4028983 9.3764482 5.0875477 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 105 symmetry adapted cartesian basis functions of A' symmetry. There are 41 symmetry adapted cartesian basis functions of A" symmetry. There are 97 symmetry adapted basis functions of A' symmetry. There are 41 symmetry adapted basis functions of A" symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.3623768877 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 138 RedAO= T EigKep= 7.94D-05 NBF= 97 41 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 97 41 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385082/Gau-68752.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001606 Ang= 0.18 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') 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=69692413. 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) = -192.621599594 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0041 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 0.000923131 0.000000000 -0.001588141 2 6 -0.001269491 0.000000000 0.000720529 3 6 -0.000506988 0.000000000 -0.000161025 4 1 -0.000700679 0.000000000 -0.000040331 5 1 0.000346427 0.000000000 0.000578670 6 8 0.001842559 0.000000000 0.000121718 7 1 -0.000247824 -0.000000000 -0.000334474 8 1 -0.000193567 0.000005696 0.000351526 9 1 -0.000193567 -0.000005696 0.000351526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842559 RMS 0.000627777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001631706 RMS 0.000565036 Search for a local minimum. Step number 4 out of a maximum of 40 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 4 DE= -6.31D-04 DEPred=-6.93D-04 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 5.64D-02 DXNew= 1.0884D+00 1.6927D-01 Trust test= 9.11D-01 RLast= 5.64D-02 DXMaxT set to 6.47D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01657 0.03293 0.03293 0.06814 Eigenvalues --- 0.07168 0.15549 0.15996 0.16000 0.16013 Eigenvalues --- 0.16248 0.19106 0.26391 0.27826 0.34735 Eigenvalues --- 0.34809 0.34813 0.34813 0.34926 0.51179 Eigenvalues --- 0.67047 RFO step: Lambda=-2.92148819D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.05294. Iteration 1 RMS(Cart)= 0.00402574 RMS(Int)= 0.00000927 Iteration 2 RMS(Cart)= 0.00000959 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 ClnCor: largest displacement from symmetrization is 3.75D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93156 0.00123 -0.00101 0.00594 0.00493 2.93649 R2 2.06177 0.00035 -0.00014 0.00120 0.00106 2.06283 R3 2.07236 -0.00021 -0.00002 -0.00055 -0.00057 2.07179 R4 2.07236 -0.00021 -0.00002 -0.00055 -0.00057 2.07179 R5 2.61462 -0.00058 -0.00112 0.00141 0.00029 2.61491 R6 2.40587 -0.00163 -0.00170 -0.00183 -0.00353 2.40235 R7 2.05291 -0.00058 0.00008 -0.00174 -0.00167 2.05125 R8 2.04897 0.00059 0.00002 0.00159 0.00161 2.05057 A1 1.89130 0.00045 -0.00007 0.00292 0.00285 1.89415 A2 1.95204 -0.00040 -0.00035 -0.00196 -0.00231 1.94973 A3 1.95204 -0.00040 -0.00035 -0.00196 -0.00231 1.94973 A4 1.89769 -0.00003 0.00025 -0.00045 -0.00019 1.89750 A5 1.89769 -0.00003 0.00025 -0.00045 -0.00019 1.89750 A6 1.87185 0.00042 0.00030 0.00189 0.00219 1.87404 A7 2.03714 -0.00039 0.00101 -0.00331 -0.00230 2.03483 A8 2.01628 0.00124 0.00033 0.00429 0.00461 2.02089 A9 2.22977 -0.00085 -0.00133 -0.00097 -0.00231 2.22747 A10 2.12233 -0.00076 -0.00036 -0.00398 -0.00434 2.11799 A11 2.09651 0.00071 -0.00009 0.00438 0.00428 2.10080 A12 2.06434 0.00004 0.00046 -0.00040 0.00005 2.06440 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.05001 0.00001 0.00005 0.00016 0.00021 -1.04980 D4 2.09158 0.00001 0.00005 0.00016 0.00021 2.09179 D5 1.05001 -0.00001 -0.00005 -0.00016 -0.00021 1.04980 D6 -2.09158 -0.00001 -0.00005 -0.00016 -0.00021 -2.09179 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001632 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.011325 0.001800 NO RMS Displacement 0.004026 0.001200 NO Predicted change in Energy=-1.649618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027355 -0.000000 0.027953 2 6 0 -0.067279 -0.000000 1.581361 3 6 0 1.153824 0.000000 2.232260 4 1 0 2.088249 0.000000 1.679898 5 1 0 1.197509 0.000000 3.316497 6 8 0 -1.225768 -0.000000 2.104833 7 1 0 -1.053132 -0.000000 -0.345382 8 1 0 0.489882 0.883433 -0.364459 9 1 0 0.489882 -0.883433 -0.364459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553921 0.000000 3 C 2.500830 1.383749 0.000000 4 H 2.684158 2.157779 1.085473 0.000000 5 H 3.509247 2.147181 1.085117 1.863296 0.000000 6 O 2.397837 1.271266 2.383001 3.341148 2.709317 7 H 1.091603 2.164312 3.393360 3.737651 4.298226 8 H 1.096346 2.208416 2.822095 2.741282 3.851056 9 H 1.096346 2.208416 2.822095 2.741282 3.851056 6 7 8 9 6 O 0.000000 7 H 2.456289 0.000000 8 H 3.133897 1.778119 0.000000 9 H 3.133897 1.778119 1.766865 0.000000 Stoichiometry C3H5O(1-) Framework group CS[SG(C3H3O),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.481251 -1.299147 0.000000 2 6 0 0.000000 0.178374 -0.000000 3 6 0 -1.368385 0.384004 -0.000000 4 1 0 -2.064635 -0.448755 -0.000000 5 1 0 -1.771727 1.391375 -0.000000 6 8 0 0.917094 1.058747 -0.000000 7 1 0 1.572815 -1.308401 0.000000 8 1 0 0.124799 -1.841792 0.883433 9 1 0 0.124799 -1.841792 -0.883433 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4119389 9.3601408 5.0850712 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 105 symmetry adapted cartesian basis functions of A' symmetry. There are 41 symmetry adapted cartesian basis functions of A" symmetry. There are 97 symmetry adapted basis functions of A' symmetry. There are 41 symmetry adapted basis functions of A" symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.3539365431 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 138 RedAO= T EigKep= 8.01D-05 NBF= 97 41 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 97 41 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385082/Gau-68752.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999988 -0.000000 0.000000 -0.004994 Ang= -0.57 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=69692413. 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) = -192.621618473 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0041 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 0.000354534 -0.000000000 -0.000585956 2 6 0.000155955 0.000000000 0.000429444 3 6 -0.000371247 -0.000000000 -0.000063739 4 1 0.000034837 0.000000000 -0.000114593 5 1 0.000053600 0.000000000 -0.000058384 6 8 0.000020202 -0.000000000 0.000009045 7 1 -0.000028219 -0.000000000 -0.000015226 8 1 -0.000109831 0.000001448 0.000199705 9 1 -0.000109831 -0.000001448 0.000199705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585956 RMS 0.000187153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360265 RMS 0.000137816 Search for a local minimum. Step number 5 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.89D-05 DEPred=-1.65D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 1.0884D+00 3.5090D-02 Trust test= 1.14D+00 RLast= 1.17D-02 DXMaxT set to 6.47D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01651 0.03293 0.03293 0.06843 Eigenvalues --- 0.07161 0.13102 0.15782 0.16000 0.16025 Eigenvalues --- 0.16121 0.18163 0.25821 0.28707 0.34546 Eigenvalues --- 0.34812 0.34813 0.34819 0.36445 0.53612 Eigenvalues --- 0.65678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.97121753D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28081 -0.28081 Iteration 1 RMS(Cart)= 0.00189639 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 ClnCor: largest displacement from symmetrization is 2.22D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93649 0.00020 0.00138 -0.00017 0.00121 2.93770 R2 2.06283 0.00003 0.00030 -0.00011 0.00019 2.06302 R3 2.07179 -0.00012 -0.00016 -0.00028 -0.00044 2.07135 R4 2.07179 -0.00012 -0.00016 -0.00028 -0.00044 2.07135 R5 2.61491 -0.00036 0.00008 -0.00048 -0.00040 2.61450 R6 2.40235 -0.00001 -0.00099 0.00059 -0.00040 2.40194 R7 2.05125 0.00009 -0.00047 0.00066 0.00020 2.05144 R8 2.05057 -0.00006 0.00045 -0.00057 -0.00011 2.05046 A1 1.89415 0.00006 0.00080 -0.00025 0.00055 1.89470 A2 1.94973 -0.00020 -0.00065 -0.00085 -0.00150 1.94823 A3 1.94973 -0.00020 -0.00065 -0.00085 -0.00150 1.94823 A4 1.89750 0.00005 -0.00005 0.00029 0.00023 1.89773 A5 1.89750 0.00005 -0.00005 0.00029 0.00023 1.89773 A6 1.87404 0.00024 0.00061 0.00143 0.00205 1.87609 A7 2.03483 -0.00034 -0.00065 -0.00115 -0.00180 2.03303 A8 2.02089 0.00019 0.00129 -0.00026 0.00104 2.02193 A9 2.22747 0.00015 -0.00065 0.00141 0.00076 2.22823 A10 2.11799 -0.00015 -0.00122 -0.00010 -0.00132 2.11668 A11 2.10080 0.00013 0.00120 0.00006 0.00126 2.10206 A12 2.06440 0.00002 0.00002 0.00004 0.00006 2.06445 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04980 -0.00002 0.00006 -0.00033 -0.00027 -1.05008 D4 2.09179 -0.00002 0.00006 -0.00033 -0.00027 2.09152 D5 1.04980 0.00002 -0.00006 0.00033 0.00027 1.05008 D6 -2.09179 0.00002 -0.00006 0.00033 0.00027 -2.09152 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.004879 0.001800 NO RMS Displacement 0.001897 0.001200 NO Predicted change in Energy=-1.485689D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026898 -0.000000 0.027946 2 6 0 -0.068347 -0.000000 1.581954 3 6 0 1.153108 0.000000 2.231738 4 1 0 2.086432 0.000000 1.677316 5 1 0 1.199061 0.000000 3.315821 6 8 0 -1.226606 -0.000000 2.105415 7 1 0 -1.052201 -0.000000 -0.346982 8 1 0 0.490630 0.883909 -0.362354 9 1 0 0.490630 -0.883909 -0.362354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554561 0.000000 3 C 2.499823 1.383536 0.000000 4 H 2.680781 2.156889 1.085577 0.000000 5 H 3.509003 2.147701 1.085057 1.863364 0.000000 6 O 2.398996 1.271052 2.383064 3.340582 2.710893 7 H 1.091704 2.165355 3.393109 3.734810 4.299338 8 H 1.096113 2.207733 2.819483 2.736446 3.848655 9 H 1.096113 2.207733 2.819483 2.736446 3.848655 6 7 8 9 6 O 0.000000 7 H 2.458591 0.000000 8 H 3.133701 1.778161 0.000000 9 H 3.133701 1.778161 1.767818 0.000000 Stoichiometry C3H5O(1-) Framework group CS[SG(C3H3O),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483943 -1.298293 -0.000000 2 6 0 -0.000000 0.179022 0.000000 3 6 0 -1.368884 0.379845 -0.000000 4 1 0 -2.061187 -0.456332 -0.000000 5 1 0 -1.776986 1.385231 -0.000000 6 8 0 0.914537 1.061743 0.000000 7 1 0 1.575618 -1.306304 0.000000 8 1 0 0.127951 -1.839992 0.883909 9 1 0 0.127951 -1.839992 -0.883909 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4056800 9.3650519 5.0851997 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 105 symmetry adapted cartesian basis functions of A' symmetry. There are 41 symmetry adapted cartesian basis functions of A" symmetry. There are 97 symmetry adapted basis functions of A' symmetry. There are 41 symmetry adapted basis functions of A" symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.3556311091 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 138 RedAO= T EigKep= 8.03D-05 NBF= 97 41 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 97 41 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385082/Gau-68752.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000000 0.000000 -0.001305 Ang= -0.15 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=69692413. 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) = -192.621620139 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0041 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 0.000039014 0.000000000 -0.000177051 2 6 0.000195270 -0.000000000 0.000154581 3 6 -0.000133541 0.000000000 -0.000051682 4 1 0.000026880 -0.000000000 -0.000011792 5 1 0.000011925 0.000000000 -0.000020765 6 8 -0.000105039 -0.000000000 0.000004766 7 1 0.000012198 0.000000000 0.000021304 8 1 -0.000023354 -0.000006491 0.000040319 9 1 -0.000023354 0.000006491 0.000040319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195270 RMS 0.000070164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122571 RMS 0.000039017 Search for a local minimum. Step number 6 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.67D-06 DEPred=-1.49D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-03 DXNew= 1.0884D+00 1.3382D-02 Trust test= 1.12D+00 RLast= 4.46D-03 DXMaxT set to 6.47D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.01651 0.03293 0.03293 0.06792 Eigenvalues --- 0.07166 0.11639 0.15750 0.15983 0.16000 Eigenvalues --- 0.16236 0.18108 0.26762 0.28925 0.34351 Eigenvalues --- 0.34810 0.34813 0.34849 0.36901 0.50588 Eigenvalues --- 0.65707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.68810014D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26322 -0.30148 0.03826 Iteration 1 RMS(Cart)= 0.00026897 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 4.17D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93770 0.00007 0.00013 0.00025 0.00038 2.93808 R2 2.06302 -0.00002 0.00001 -0.00005 -0.00004 2.06298 R3 2.07135 -0.00003 -0.00009 -0.00004 -0.00013 2.07122 R4 2.07135 -0.00003 -0.00009 -0.00004 -0.00013 2.07122 R5 2.61450 -0.00012 -0.00012 -0.00015 -0.00026 2.61424 R6 2.40194 0.00010 0.00003 0.00014 0.00017 2.40211 R7 2.05144 0.00003 0.00012 -0.00003 0.00009 2.05153 R8 2.05046 -0.00002 -0.00009 0.00004 -0.00005 2.05041 A1 1.89470 -0.00001 0.00004 -0.00012 -0.00008 1.89462 A2 1.94823 -0.00003 -0.00031 -0.00001 -0.00031 1.94792 A3 1.94823 -0.00003 -0.00031 -0.00001 -0.00031 1.94792 A4 1.89773 0.00002 0.00007 0.00004 0.00011 1.89784 A5 1.89773 0.00002 0.00007 0.00004 0.00011 1.89784 A6 1.87609 0.00004 0.00046 0.00006 0.00052 1.87661 A7 2.03303 -0.00004 -0.00039 0.00018 -0.00021 2.03282 A8 2.02193 -0.00003 0.00010 -0.00017 -0.00007 2.02185 A9 2.22823 0.00007 0.00029 -0.00001 0.00028 2.22851 A10 2.11668 -0.00000 -0.00018 0.00004 -0.00014 2.11653 A11 2.10206 0.00002 0.00017 0.00008 0.00024 2.10230 A12 2.06445 -0.00001 0.00001 -0.00011 -0.00010 2.06435 D1 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.05008 -0.00001 -0.00008 -0.00003 -0.00011 -1.05019 D4 2.09152 -0.00001 -0.00008 -0.00003 -0.00011 2.09140 D5 1.05008 0.00001 0.00008 0.00003 0.00011 1.05019 D6 -2.09152 0.00001 0.00008 0.00003 0.00011 -2.09140 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000622 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-8.414824D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5546 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0961 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0961 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3835 -DE/DX = -0.0001 ! ! R6 R(2,6) 1.2711 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.0856 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0851 -DE/DX = 0.0 ! ! A1 A(2,1,7) 108.5583 -DE/DX = 0.0 ! ! A2 A(2,1,8) 111.6255 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.6255 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.732 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.732 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.492 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.484 -DE/DX = 0.0 ! ! A8 A(1,2,6) 115.8479 -DE/DX = 0.0 ! ! A9 A(3,2,6) 127.6681 -DE/DX = 0.0001 ! ! A10 A(2,3,4) 121.2766 -DE/DX = 0.0 ! ! A11 A(2,3,5) 120.4391 -DE/DX = 0.0 ! ! A12 A(4,3,5) 118.2843 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -60.165 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 119.835 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) 60.165 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -119.835 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) 180.0 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026898 -0.000000 0.027946 2 6 0 -0.068347 -0.000000 1.581954 3 6 0 1.153108 0.000000 2.231738 4 1 0 2.086432 0.000000 1.677316 5 1 0 1.199061 0.000000 3.315821 6 8 0 -1.226606 -0.000000 2.105415 7 1 0 -1.052201 -0.000000 -0.346982 8 1 0 0.490630 0.883909 -0.362354 9 1 0 0.490630 -0.883909 -0.362354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554561 0.000000 3 C 2.499823 1.383536 0.000000 4 H 2.680781 2.156889 1.085577 0.000000 5 H 3.509003 2.147701 1.085057 1.863364 0.000000 6 O 2.398996 1.271052 2.383064 3.340582 2.710893 7 H 1.091704 2.165355 3.393109 3.734810 4.299338 8 H 1.096113 2.207733 2.819483 2.736446 3.848655 9 H 1.096113 2.207733 2.819483 2.736446 3.848655 6 7 8 9 6 O 0.000000 7 H 2.458591 0.000000 8 H 3.133701 1.778161 0.000000 9 H 3.133701 1.778161 1.767818 0.000000 Stoichiometry C3H5O(1-) Framework group CS[SG(C3H3O),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483943 -1.298293 0.000000 2 6 0 0.000000 0.179022 -0.000000 3 6 0 -1.368884 0.379845 -0.000000 4 1 0 -2.061187 -0.456332 -0.000000 5 1 0 -1.776986 1.385231 -0.000000 6 8 0 0.914537 1.061743 -0.000000 7 1 0 1.575618 -1.306304 0.000000 8 1 0 0.127951 -1.839992 0.883909 9 1 0 0.127951 -1.839992 -0.883909 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4056800 9.3650519 5.0851997 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.85279 -10.01572 -9.98499 -9.92551 -0.77013 Alpha occ. eigenvalues -- -0.55064 -0.47971 -0.31077 -0.24587 -0.24295 Alpha occ. eigenvalues -- -0.23753 -0.18280 -0.15756 -0.13122 -0.02229 Alpha occ. eigenvalues -- 0.01505 Alpha virt. eigenvalues -- 0.13777 0.15978 0.17849 0.18522 0.19208 Alpha virt. eigenvalues -- 0.20338 0.21339 0.23914 0.24733 0.26048 Alpha virt. eigenvalues -- 0.26379 0.27552 0.28722 0.33122 0.35239 Alpha virt. eigenvalues -- 0.35601 0.37386 0.38141 0.42518 0.43613 Alpha virt. eigenvalues -- 0.44589 0.47562 0.49985 0.53357 0.58167 Alpha virt. eigenvalues -- 0.59365 0.61644 0.65475 0.67863 0.71486 Alpha virt. eigenvalues -- 0.73916 0.74789 0.75260 0.77736 0.80072 Alpha virt. eigenvalues -- 0.81658 0.83177 0.87856 0.88502 0.94178 Alpha virt. eigenvalues -- 0.94664 0.96965 1.00320 1.01745 1.02362 Alpha virt. eigenvalues -- 1.16975 1.21637 1.23117 1.25222 1.28865 Alpha virt. eigenvalues -- 1.29756 1.33514 1.33816 1.42258 1.43527 Alpha virt. eigenvalues -- 1.43960 1.48454 1.56637 1.62702 1.67437 Alpha virt. eigenvalues -- 1.72045 1.85078 1.89989 1.90850 1.95528 Alpha virt. eigenvalues -- 1.95805 2.00443 2.08669 2.09646 2.21900 Alpha virt. eigenvalues -- 2.26021 2.33098 2.37919 2.38346 2.47661 Alpha virt. eigenvalues -- 2.49910 2.55362 2.60340 2.64388 2.66165 Alpha virt. eigenvalues -- 2.78821 2.81141 2.84547 2.96641 3.00415 Alpha virt. eigenvalues -- 3.03612 3.09761 3.10310 3.30432 3.30716 Alpha virt. eigenvalues -- 3.33419 3.44946 3.48942 3.49777 3.57208 Alpha virt. eigenvalues -- 3.59971 3.62681 3.70281 3.70335 3.73517 Alpha virt. eigenvalues -- 3.80905 3.83272 3.90222 4.02471 4.08555 Alpha virt. eigenvalues -- 4.34677 4.37029 4.42150 4.46595 4.93078 Alpha virt. eigenvalues -- 5.30251 5.50002 6.16087 7.05859 7.09376 Alpha virt. eigenvalues -- 7.28225 7.47360 7.47903 24.06382 24.15224 Alpha virt. eigenvalues -- 24.32422 50.25509 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.568565 0.830352 -1.986202 0.082405 0.021859 -0.255601 2 C 0.830352 5.697947 -1.295872 0.057228 -0.020543 0.648256 3 C -1.986202 -1.295872 9.273059 0.201647 0.377261 -0.235254 4 H 0.082405 0.057228 0.201647 0.694219 -0.052883 0.009300 5 H 0.021859 -0.020543 0.377261 -0.052883 0.647319 -0.002534 6 O -0.255601 0.648256 -0.235254 0.009300 -0.002534 8.512350 7 H 0.434556 -0.037344 -0.008197 0.000602 -0.000409 -0.006335 8 H 0.328300 -0.052967 0.074480 -0.002816 -0.000101 0.008690 9 H 0.328300 -0.052967 0.074480 -0.002816 -0.000101 0.008690 7 8 9 1 C 0.434556 0.328300 0.328300 2 C -0.037344 -0.052967 -0.052967 3 C -0.008197 0.074480 0.074480 4 H 0.000602 -0.002816 -0.002816 5 H -0.000409 -0.000101 -0.000101 6 O -0.006335 0.008690 0.008690 7 H 0.590841 -0.035001 -0.035001 8 H -0.035001 0.646486 -0.042097 9 H -0.035001 -0.042097 0.646486 Mulliken charges: 1 1 C -0.352533 2 C 0.225909 3 C -0.475403 4 H 0.013115 5 H 0.030133 6 O -0.687563 7 H 0.096289 8 H 0.075026 9 H 0.075026 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.106193 2 C 0.225909 3 C -0.432154 6 O -0.687563 Electronic spatial extent (au): = 297.7946 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0345 Y= -3.3753 Z= -0.0000 Tot= 3.3755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.6606 YY= -35.2564 ZZ= -31.6640 XY= -1.7737 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8003 YY= -0.3960 ZZ= 3.1963 XY= -1.7737 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.6799 YYY= 1.3875 ZZZ= -0.0000 XYY= -3.1772 XXY= -4.6293 XXZ= -0.0000 XZZ= 7.4301 YZZ= -1.3380 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -236.1243 YYYY= -229.2725 ZZZZ= -58.8695 XXXY= 13.6635 XXXZ= -0.0000 YYYX= 12.8502 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -75.5847 XXZZ= -55.3327 YYZZ= -44.8132 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 6.9367 N-N= 1.113556311091D+02 E-N=-6.799171819038D+02 KE= 1.918282901643D+02 Symmetry A' KE= 1.838888791633D+02 Symmetry A" KE= 7.939411000965D+00 B after Tr= -0.060664 0.000000 0.046330 Rot= 0.999951 0.000000 -0.009893 0.000000 Ang= -1.13 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 O,2,B5,1,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.55456136 B2=1.38353625 B3=1.08557698 B4=1.08505676 B5=1.27105232 B6=1.09170377 B7=1.09611322 B8=1.09611322 A1=116.48398584 A2=121.27659645 A3=120.43910658 A4=115.84789343 A5=108.55834667 A6=111.62551591 A7=111.62551591 D1=0. D2=180. D3=180. D4=180. D5=-60.16498489 D6=60.16498489 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C3H5O1(1-)\ESSELMAN\15- May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C3H5O(-1) acetone enolate \\-1,1\C,-0.0268975914,0.,0.0279456025\C,-0.0683472499,0.,1.5819542748 \C,1.1531082872,0.,2.231738019\H,2.0864324273,0.,1.6773163045\H,1.1990 613077,0.,3.315821272\O,-1.2266056618,0.,2.1054153144\H,-1.0522005365, 0.,-0.346982392\H,0.4906301801,0.883909085,-0.3623541981\H,0.490630180 1,-0.883909085,-0.3623541981\\Version=ES64L-G16RevC.01\State=1-A'\HF=- 192.6216201\RMSD=2.612e-09\RMSF=7.016e-05\Dipole=0.4596716,0.,-1.24593 24\Quadrupole=-2.7153225,2.3763792,0.3389433,0.,0.453566,0.\PG=CS [SG( C3H3O1),X(H2)]\\@ The archive entry for this job was punched. IF I AM NOT FOR MYSELF, WHO WILL BE? BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 0 days 0 hours 4 minutes 56.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 17:05:08 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-1704971/385082/Gau-68752.chk" ------------------------- C3H5O(-1) acetone enolate ------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0268975914,0.,0.0279456025 C,0,-0.0683472499,0.,1.5819542748 C,0,1.1531082872,0.,2.231738019 H,0,2.0864324273,0.,1.6773163045 H,0,1.1990613077,0.,3.315821272 O,0,-1.2266056618,0.,2.1054153144 H,0,-1.0522005365,0.,-0.346982392 H,0,0.4906301801,0.883909085,-0.3623541981 H,0,0.4906301801,-0.883909085,-0.3623541981 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5546 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0917 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0961 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0961 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3835 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.2711 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0856 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0851 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 108.5583 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 111.6255 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 111.6255 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.732 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.732 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.492 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.484 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 115.8479 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 127.6681 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.2766 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 120.4391 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 118.2843 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -60.165 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,6) 119.835 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,3) 60.165 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) -119.835 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) 180.0 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,5) 0.0 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 -0.026898 -0.000000 0.027946 2 6 0 -0.068347 -0.000000 1.581954 3 6 0 1.153108 0.000000 2.231738 4 1 0 2.086432 0.000000 1.677316 5 1 0 1.199061 0.000000 3.315821 6 8 0 -1.226606 -0.000000 2.105415 7 1 0 -1.052201 -0.000000 -0.346982 8 1 0 0.490630 0.883909 -0.362354 9 1 0 0.490630 -0.883909 -0.362354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554561 0.000000 3 C 2.499823 1.383536 0.000000 4 H 2.680781 2.156889 1.085577 0.000000 5 H 3.509003 2.147701 1.085057 1.863364 0.000000 6 O 2.398996 1.271052 2.383064 3.340582 2.710893 7 H 1.091704 2.165355 3.393109 3.734810 4.299338 8 H 1.096113 2.207733 2.819483 2.736446 3.848655 9 H 1.096113 2.207733 2.819483 2.736446 3.848655 6 7 8 9 6 O 0.000000 7 H 2.458591 0.000000 8 H 3.133701 1.778161 0.000000 9 H 3.133701 1.778161 1.767818 0.000000 Stoichiometry C3H5O(1-) Framework group CS[SG(C3H3O),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483943 -1.298293 0.000000 2 6 0 0.000000 0.179022 0.000000 3 6 0 -1.368884 0.379845 -0.000000 4 1 0 -2.061187 -0.456332 -0.000000 5 1 0 -1.776986 1.385231 -0.000000 6 8 0 0.914537 1.061743 0.000000 7 1 0 1.575618 -1.306304 0.000000 8 1 0 0.127951 -1.839992 0.883909 9 1 0 0.127951 -1.839992 -0.883909 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4056800 9.3650519 5.0851997 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 105 symmetry adapted cartesian basis functions of A' symmetry. There are 41 symmetry adapted cartesian basis functions of A" symmetry. There are 97 symmetry adapted basis functions of A' symmetry. There are 41 symmetry adapted basis functions of A" symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.3556311091 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 138 RedAO= T EigKep= 8.03D-05 NBF= 97 41 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 97 41 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385082/Gau-68752.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') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=69692413. 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) = -192.621620139 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 138 NBasis= 138 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 138 NOA= 16 NOB= 16 NVA= 122 NVB= 122 **** Warning!!: The largest alpha MO coefficient is 0.36847558D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 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=69696542. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.23D-15 3.70D-09 XBig12= 9.16D+01 5.02D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.23D-15 3.70D-09 XBig12= 2.15D+01 1.83D+00. 27 vectors produced by pass 2 Test12= 7.23D-15 3.70D-09 XBig12= 1.68D-01 1.20D-01. 27 vectors produced by pass 3 Test12= 7.23D-15 3.70D-09 XBig12= 1.06D-03 6.53D-03. 27 vectors produced by pass 4 Test12= 7.23D-15 3.70D-09 XBig12= 2.59D-06 4.02D-04. 23 vectors produced by pass 5 Test12= 7.23D-15 3.70D-09 XBig12= 4.09D-09 1.58D-05. 11 vectors produced by pass 6 Test12= 7.23D-15 3.70D-09 XBig12= 4.45D-12 3.87D-07. 3 vectors produced by pass 7 Test12= 7.23D-15 3.70D-09 XBig12= 4.01D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 172 with 27 vectors. Isotropic polarizability for W= 0.000000 63.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.85279 -10.01572 -9.98499 -9.92551 -0.77013 Alpha occ. eigenvalues -- -0.55064 -0.47971 -0.31077 -0.24587 -0.24295 Alpha occ. eigenvalues -- -0.23753 -0.18280 -0.15756 -0.13122 -0.02229 Alpha occ. eigenvalues -- 0.01505 Alpha virt. eigenvalues -- 0.13777 0.15978 0.17849 0.18522 0.19208 Alpha virt. eigenvalues -- 0.20338 0.21339 0.23914 0.24733 0.26048 Alpha virt. eigenvalues -- 0.26379 0.27552 0.28722 0.33122 0.35239 Alpha virt. eigenvalues -- 0.35601 0.37386 0.38141 0.42518 0.43613 Alpha virt. eigenvalues -- 0.44589 0.47562 0.49985 0.53357 0.58167 Alpha virt. eigenvalues -- 0.59365 0.61644 0.65475 0.67863 0.71486 Alpha virt. eigenvalues -- 0.73916 0.74789 0.75260 0.77736 0.80072 Alpha virt. eigenvalues -- 0.81658 0.83177 0.87856 0.88502 0.94178 Alpha virt. eigenvalues -- 0.94664 0.96965 1.00320 1.01745 1.02362 Alpha virt. eigenvalues -- 1.16975 1.21637 1.23117 1.25222 1.28865 Alpha virt. eigenvalues -- 1.29756 1.33514 1.33816 1.42258 1.43527 Alpha virt. eigenvalues -- 1.43960 1.48454 1.56637 1.62702 1.67437 Alpha virt. eigenvalues -- 1.72045 1.85078 1.89989 1.90850 1.95528 Alpha virt. eigenvalues -- 1.95805 2.00443 2.08669 2.09646 2.21900 Alpha virt. eigenvalues -- 2.26021 2.33098 2.37919 2.38346 2.47661 Alpha virt. eigenvalues -- 2.49910 2.55362 2.60340 2.64388 2.66165 Alpha virt. eigenvalues -- 2.78821 2.81141 2.84547 2.96641 3.00415 Alpha virt. eigenvalues -- 3.03612 3.09761 3.10310 3.30432 3.30716 Alpha virt. eigenvalues -- 3.33419 3.44946 3.48942 3.49777 3.57208 Alpha virt. eigenvalues -- 3.59971 3.62681 3.70281 3.70335 3.73517 Alpha virt. eigenvalues -- 3.80905 3.83272 3.90222 4.02471 4.08555 Alpha virt. eigenvalues -- 4.34677 4.37029 4.42150 4.46595 4.93078 Alpha virt. eigenvalues -- 5.30251 5.50002 6.16087 7.05859 7.09376 Alpha virt. eigenvalues -- 7.28225 7.47360 7.47903 24.06382 24.15224 Alpha virt. eigenvalues -- 24.32422 50.25509 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.568565 0.830352 -1.986202 0.082405 0.021859 -0.255601 2 C 0.830352 5.697947 -1.295872 0.057228 -0.020543 0.648256 3 C -1.986202 -1.295872 9.273059 0.201648 0.377261 -0.235254 4 H 0.082405 0.057228 0.201648 0.694219 -0.052883 0.009300 5 H 0.021859 -0.020543 0.377261 -0.052883 0.647319 -0.002534 6 O -0.255601 0.648256 -0.235254 0.009300 -0.002534 8.512350 7 H 0.434556 -0.037344 -0.008197 0.000602 -0.000409 -0.006335 8 H 0.328300 -0.052967 0.074480 -0.002816 -0.000101 0.008690 9 H 0.328300 -0.052967 0.074480 -0.002816 -0.000101 0.008690 7 8 9 1 C 0.434556 0.328300 0.328300 2 C -0.037344 -0.052967 -0.052967 3 C -0.008197 0.074480 0.074480 4 H 0.000602 -0.002816 -0.002816 5 H -0.000409 -0.000101 -0.000101 6 O -0.006335 0.008690 0.008690 7 H 0.590841 -0.035001 -0.035001 8 H -0.035001 0.646486 -0.042097 9 H -0.035001 -0.042097 0.646486 Mulliken charges: 1 1 C -0.352533 2 C 0.225909 3 C -0.475403 4 H 0.013115 5 H 0.030133 6 O -0.687563 7 H 0.096289 8 H 0.075026 9 H 0.075026 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.106193 2 C 0.225909 3 C -0.432154 6 O -0.687563 APT charges: 1 1 C -0.028479 2 C 0.983180 3 C -0.727925 4 H 0.001136 5 H -0.017933 6 O -1.059927 7 H -0.033570 8 H -0.058241 9 H -0.058241 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.178530 2 C 0.983180 3 C -0.744723 6 O -1.059927 Electronic spatial extent (au): = 297.7946 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0345 Y= -3.3753 Z= -0.0000 Tot= 3.3755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.6606 YY= -35.2564 ZZ= -31.6640 XY= -1.7737 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8003 YY= -0.3960 ZZ= 3.1963 XY= -1.7737 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.6799 YYY= 1.3875 ZZZ= 0.0000 XYY= -3.1772 XXY= -4.6293 XXZ= 0.0000 XZZ= 7.4301 YZZ= -1.3380 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -236.1243 YYYY= -229.2725 ZZZZ= -58.8695 XXXY= 13.6635 XXXZ= -0.0000 YYYX= 12.8502 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -75.5847 XXZZ= -55.3327 YYZZ= -44.8132 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 6.9367 N-N= 1.113556311091D+02 E-N=-6.799171819448D+02 KE= 1.918282901733D+02 Symmetry A' KE= 1.838888791742D+02 Symmetry A" KE= 7.939410999093D+00 Exact polarizability: 74.901 -3.258 60.020 -0.000 -0.000 54.804 Approx polarizability: 104.098 4.899 75.342 -0.000 0.000 70.537 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 --- -190.5295 -5.7958 -4.2182 -0.0007 -0.0006 0.0002 Low frequencies --- 5.5335 413.4578 490.0304 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 9.4172628 5.0051220 18.6521986 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- -190.5293 413.4578 490.0303 Red. masses -- 1.0663 2.1748 1.2196 Frc consts -- 0.0228 0.2190 0.1725 IR Inten -- 0.0401 4.0212 160.7240 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.17 0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.01 -0.09 -0.09 -0.00 0.00 -0.00 -0.03 3 6 -0.00 -0.00 0.04 -0.06 0.17 0.00 0.00 0.00 -0.13 4 1 -0.00 0.00 0.12 -0.33 0.40 -0.00 -0.00 0.00 0.80 5 1 -0.00 0.00 -0.02 0.28 0.31 0.00 0.00 0.00 0.57 6 8 0.00 -0.00 -0.05 -0.07 -0.12 0.00 -0.00 0.00 0.03 7 1 0.00 0.00 0.55 0.17 0.37 -0.00 0.00 -0.00 0.04 8 1 -0.46 -0.19 -0.30 0.36 -0.12 0.00 -0.02 0.05 0.02 9 1 0.46 0.19 -0.30 0.36 -0.12 -0.00 0.02 -0.05 0.02 4 5 6 A' A" A" Frequencies -- 524.7929 539.6862 665.7397 Red. masses -- 3.4612 1.6308 1.4437 Frc consts -- 0.5616 0.2799 0.3770 IR Inten -- 8.4605 0.1716 6.3074 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.24 0.00 0.00 -0.00 -0.02 0.00 0.00 0.04 2 6 0.10 -0.09 -0.00 0.00 -0.00 0.22 0.00 -0.00 0.15 3 6 0.15 0.07 0.00 0.00 0.00 -0.08 0.00 -0.00 -0.08 4 1 -0.13 0.31 -0.00 -0.00 0.00 0.47 -0.00 0.00 -0.54 5 1 0.54 0.23 0.00 0.00 0.00 -0.61 0.00 0.00 0.74 6 8 -0.20 0.21 0.00 -0.00 0.00 -0.04 -0.00 0.00 -0.08 7 1 0.01 -0.53 0.00 0.00 -0.00 -0.25 0.00 -0.00 -0.07 8 1 -0.13 -0.16 -0.01 0.16 -0.31 -0.14 0.06 -0.22 -0.08 9 1 -0.13 -0.16 0.01 -0.16 0.31 -0.14 -0.06 0.22 -0.08 7 8 9 A' A' A" Frequencies -- 788.0730 962.3718 1007.4314 Red. masses -- 2.8900 1.4985 1.6641 Frc consts -- 1.0575 0.8177 0.9951 IR Inten -- 18.2734 14.3524 0.6402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.28 0.00 -0.14 -0.02 -0.00 0.00 0.00 -0.15 2 6 0.05 -0.18 -0.00 -0.01 -0.02 0.00 0.00 -0.00 0.18 3 6 0.15 -0.11 0.00 0.14 0.03 -0.00 -0.00 -0.00 -0.03 4 1 -0.18 0.17 0.00 0.39 -0.17 -0.00 -0.00 0.00 -0.05 5 1 0.63 0.08 -0.00 -0.08 -0.06 0.00 0.00 0.00 -0.01 6 8 -0.09 -0.06 0.00 -0.04 0.01 -0.00 0.00 0.00 -0.03 7 1 -0.08 0.12 -0.00 -0.13 0.68 0.00 0.00 -0.00 0.28 8 1 -0.20 0.37 -0.01 0.29 -0.23 0.05 -0.16 0.61 0.17 9 1 -0.20 0.37 0.01 0.29 -0.23 -0.05 0.16 -0.61 0.17 10 11 12 A' A' A' Frequencies -- 1037.2959 1277.9789 1330.9981 Red. masses -- 1.8094 2.6605 1.2677 Frc consts -- 1.1471 2.5602 1.3232 IR Inten -- 38.5152 106.3908 25.1550 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 -0.00 0.03 -0.01 -0.00 0.04 -0.14 -0.00 2 6 0.01 -0.02 0.00 -0.16 0.29 0.00 -0.01 0.04 0.00 3 6 0.08 0.15 -0.00 0.10 -0.10 -0.00 0.01 -0.01 0.00 4 1 0.59 -0.28 -0.00 0.26 -0.17 -0.00 -0.01 0.00 0.00 5 1 -0.49 -0.10 -0.00 0.79 0.18 -0.00 0.07 0.01 0.00 6 8 -0.12 -0.10 -0.00 -0.05 -0.11 -0.00 -0.01 -0.01 0.00 7 1 0.08 -0.35 0.00 0.04 -0.25 0.00 0.03 0.58 0.00 8 1 -0.18 0.17 -0.03 0.03 -0.12 -0.05 -0.26 0.46 0.21 9 1 -0.18 0.17 0.03 0.03 -0.12 0.05 -0.26 0.46 -0.21 13 14 15 A' A' A" Frequencies -- 1446.7178 1468.9826 1477.6557 Red. masses -- 1.5642 1.1120 1.0526 Frc consts -- 1.9289 1.4137 1.3541 IR Inten -- 112.5889 28.0417 5.0889 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 -0.06 -0.01 -0.00 0.00 0.00 -0.06 2 6 -0.09 -0.13 0.00 0.02 -0.02 -0.00 -0.00 0.00 -0.01 3 6 -0.09 0.04 -0.00 -0.07 0.02 0.00 0.00 -0.00 0.00 4 1 0.53 -0.47 0.00 0.19 -0.20 -0.00 -0.00 0.00 -0.01 5 1 0.46 0.25 -0.00 0.20 0.12 0.00 -0.00 -0.00 0.01 6 8 0.07 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.13 -0.00 -0.04 -0.32 0.00 0.00 0.00 0.74 8 1 -0.22 -0.09 -0.15 0.40 0.30 0.36 0.45 -0.14 0.07 9 1 -0.22 -0.09 0.15 0.40 0.30 -0.36 -0.45 0.14 0.07 16 17 18 A' A' A" Frequencies -- 1573.8978 2988.0026 3034.7437 Red. masses -- 4.4200 1.0361 1.1006 Frc consts -- 6.4510 5.4500 5.9722 IR Inten -- 580.3197 66.8585 45.0562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.00 0.01 0.05 0.00 -0.00 0.00 -0.09 2 6 0.44 0.13 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 -0.25 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 1 0.14 -0.32 -0.00 0.02 0.02 0.00 0.00 0.00 -0.00 5 1 0.37 0.29 -0.00 0.00 -0.02 -0.00 0.00 -0.00 0.00 6 8 -0.13 -0.11 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 1 -0.02 0.39 0.00 0.37 0.01 0.00 0.00 0.00 -0.03 8 1 -0.12 -0.23 -0.19 -0.22 -0.30 0.54 -0.24 -0.35 0.56 9 1 -0.12 -0.23 0.19 -0.22 -0.30 -0.54 0.24 0.35 0.56 19 20 21 A' A' A' Frequencies -- 3080.7384 3098.7597 3177.5869 Red. masses -- 1.0985 1.0535 1.1148 Frc consts -- 6.1424 5.9604 6.6320 IR Inten -- 40.5283 20.3007 67.6170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 0.06 -0.00 0.00 -0.01 -0.10 0.00 4 1 -0.01 -0.01 0.00 -0.47 -0.59 -0.00 0.42 0.49 0.00 5 1 0.00 -0.01 -0.00 -0.23 0.61 0.00 -0.30 0.70 0.00 6 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 1 0.93 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.00 0.00 8 1 0.07 0.12 -0.21 -0.01 -0.01 0.02 0.00 0.00 -0.01 9 1 0.07 0.12 0.21 -0.01 -0.01 -0.02 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 57.03404 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 173.438084 192.710220 354.900751 X -0.546445 0.837495 0.000000 Y 0.837495 0.546445 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.49939 0.44945 0.24405 Rotational constants (GHZ): 10.40568 9.36505 5.08520 1 imaginary frequencies ignored. Zero-point vibrational energy 181742.3 (Joules/Mol) 43.43745 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 594.87 705.04 755.06 776.49 957.85 (Kelvin) 1133.86 1384.64 1449.47 1492.44 1838.73 1915.01 2081.50 2113.54 2126.02 2264.49 4299.07 4366.32 4432.50 4458.42 4571.84 Zero-point correction= 0.069222 (Hartree/Particle) Thermal correction to Energy= 0.073348 Thermal correction to Enthalpy= 0.074292 Thermal correction to Gibbs Free Energy= 0.043054 Sum of electronic and zero-point Energies= -192.552398 Sum of electronic and thermal Energies= -192.548273 Sum of electronic and thermal Enthalpies= -192.547328 Sum of electronic and thermal Free Energies= -192.578566 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.026 14.332 65.745 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.044 Rotational 0.889 2.981 23.988 Vibrational 44.249 8.371 3.713 Vibration 1 0.777 1.441 0.914 Vibration 2 0.846 1.272 0.684 Vibration 3 0.880 1.195 0.599 Vibration 4 0.895 1.162 0.566 Q Log10(Q) Ln(Q) Total Bot 0.157197D-19 -19.803557 -45.599375 Total V=0 0.108723D+13 12.036320 27.714651 Vib (Bot) 0.238158D-31 -31.623135 -72.814960 Vib (Bot) 1 0.426798D+00 -0.369777 -0.851443 Vib (Bot) 2 0.338349D+00 -0.470635 -1.083677 Vib (Bot) 3 0.306222D+00 -0.513964 -1.183445 Vib (Bot) 4 0.293655D+00 -0.532162 -1.225349 Vib (V=0) 0.164718D+01 0.216741 0.499066 Vib (V=0) 1 0.115739D+01 0.063478 0.146164 Vib (V=0) 2 0.110372D+01 0.042860 0.098688 Vib (V=0) 3 0.108632D+01 0.035958 0.082796 Vib (V=0) 4 0.107986D+01 0.033366 0.076828 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.169299D+08 7.228655 16.644593 Rotational 0.389873D+05 4.590924 10.570992 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039015 0.000000000 -0.000177052 2 6 0.000195272 -0.000000000 0.000154581 3 6 -0.000133540 -0.000000000 -0.000051683 4 1 0.000026879 -0.000000000 -0.000011792 5 1 0.000011925 -0.000000000 -0.000020765 6 8 -0.000105040 -0.000000000 0.000004767 7 1 0.000012197 -0.000000000 0.000021304 8 1 -0.000023354 -0.000006492 0.000040320 9 1 -0.000023354 0.000006492 0.000040320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195272 RMS 0.000070164 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000122571 RMS 0.000039017 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 --- -0.00244 0.01058 0.02177 0.03879 0.05691 Eigenvalues --- 0.05702 0.09590 0.10823 0.11001 0.12397 Eigenvalues --- 0.12720 0.17311 0.23687 0.27888 0.32015 Eigenvalues --- 0.32950 0.33788 0.34989 0.35221 0.42779 Eigenvalues --- 0.61098 Eigenvalue 1 is -2.44D-03 should be greater than 0.000000 Eigenvector: D4 D6 D3 D5 D2 1 0.42836 0.42836 0.40262 0.40262 0.40123 D1 D7 D8 D9 D10 1 0.37549 0.05106 0.04870 0.02180 0.01944 Angle between quadratic step and forces= 34.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024567 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.56D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93770 0.00007 0.00000 0.00052 0.00052 2.93821 R2 2.06302 -0.00002 0.00000 -0.00007 -0.00007 2.06295 R3 2.07135 -0.00003 0.00000 -0.00013 -0.00013 2.07123 R4 2.07135 -0.00003 0.00000 -0.00013 -0.00013 2.07123 R5 2.61450 -0.00012 0.00000 -0.00034 -0.00034 2.61416 R6 2.40194 0.00010 0.00000 0.00016 0.00016 2.40210 R7 2.05144 0.00003 0.00000 0.00009 0.00009 2.05153 R8 2.05046 -0.00002 0.00000 -0.00005 -0.00005 2.05041 A1 1.89470 -0.00001 0.00000 -0.00023 -0.00023 1.89447 A2 1.94823 -0.00003 0.00000 -0.00030 -0.00030 1.94793 A3 1.94823 -0.00003 0.00000 -0.00030 -0.00030 1.94793 A4 1.89773 0.00002 0.00000 0.00017 0.00017 1.89790 A5 1.89773 0.00002 0.00000 0.00017 0.00017 1.89790 A6 1.87609 0.00004 0.00000 0.00051 0.00051 1.87660 A7 2.03303 -0.00004 0.00000 -0.00021 -0.00021 2.03282 A8 2.02193 -0.00003 0.00000 -0.00015 -0.00015 2.02178 A9 2.22823 0.00007 0.00000 0.00036 0.00036 2.22858 A10 2.11668 -0.00000 0.00000 -0.00007 -0.00007 2.11660 A11 2.10206 0.00002 0.00000 0.00025 0.00025 2.10231 A12 2.06445 -0.00001 0.00000 -0.00018 -0.00018 2.06427 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.05008 -0.00001 0.00000 -0.00012 -0.00012 -1.05020 D4 2.09152 -0.00001 0.00000 -0.00012 -0.00012 2.09140 D5 1.05008 0.00001 0.00000 0.00012 0.00012 1.05020 D6 -2.09152 0.00001 0.00000 0.00012 0.00012 -2.09140 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000498 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-1.025725D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5546 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0961 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0961 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3835 -DE/DX = -0.0001 ! ! R6 R(2,6) 1.2711 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.0856 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0851 -DE/DX = 0.0 ! ! A1 A(2,1,7) 108.5583 -DE/DX = 0.0 ! ! A2 A(2,1,8) 111.6255 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.6255 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.732 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.732 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.492 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.484 -DE/DX = 0.0 ! ! A8 A(1,2,6) 115.8479 -DE/DX = 0.0 ! ! A9 A(3,2,6) 127.6681 -DE/DX = 0.0001 ! ! A10 A(2,3,4) 121.2766 -DE/DX = 0.0 ! ! A11 A(2,3,5) 120.4391 -DE/DX = 0.0 ! ! A12 A(4,3,5) 118.2843 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -60.165 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 119.835 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) 60.165 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -119.835 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) 180.0 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) 0.0 -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 0.132802D+01 0.337550D+01 0.112594D+02 x 0.459672D+00 0.116837D+01 0.389726D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.124593D+01 -0.316684D+01 -0.105635D+02 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 0.632417D+02 0.937146D+01 0.104272D+02 aniso 0.189238D+02 0.280422D+01 0.312011D+01 xx 0.711504D+02 0.105434D+02 0.117311D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.548039D+02 0.812111D+01 0.903595D+01 zx 0.723589D+01 0.107225D+01 0.119304D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.637708D+02 0.944986D+01 0.105144D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02940804 0.00000000 -0.06713874 6 0.91357483 -0.00000000 -2.84937462 6 3.50413095 -0.00000000 -3.20243722 1 4.79618991 -0.00000000 -1.60901236 1 4.29469531 -0.00000000 -5.09436604 8 -0.79752449 0.00000000 -4.53503729 1 -2.09242065 0.00000000 -0.07306930 1 0.63283103 -1.67034609 0.96334169 1 0.63283103 1.67034609 0.96334169 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.132802D+01 0.337550D+01 0.112594D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.132802D+01 0.337550D+01 0.112594D+02 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 0.632417D+02 0.937146D+01 0.104272D+02 aniso 0.189238D+02 0.280422D+01 0.312011D+01 xx 0.749658D+02 0.111088D+02 0.123602D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.548039D+02 0.812111D+01 0.903595D+01 zx -0.310562D+01 -0.460206D+00 -0.512048D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.599554D+02 0.888448D+01 0.988531D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C3H5O1(1-)\ESSELMAN\15- May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C3H5O(-1) acetone enolate\\-1,1\C,-0.0268975914,0.,0. 0279456025\C,-0.0683472499,0.,1.5819542748\C,1.1531082872,0.,2.2317380 19\H,2.0864324273,0.,1.6773163045\H,1.1990613077,0.,3.315821272\O,-1.2 266056618,0.,2.1054153144\H,-1.0522005365,0.,-0.346982392\H,0.49063018 01,0.883909085,-0.3623541981\H,0.4906301801,-0.883909085,-0.3623541981 \\Version=ES64L-G16RevC.01\State=1-A'\HF=-192.6216201\RMSD=1.595e-09\R MSF=7.016e-05\ZeroPoint=0.069222\Thermal=0.0733476\ETot=-192.5482725\H Tot=-192.5473283\GTot=-192.5785659\Dipole=0.4596716,0.,-1.2459324\Dipo leDeriv=0.1684583,0.,0.0069088,0.,0.2334568,0.,0.0330001,0.,-0.4873532 ,2.1458756,0.,0.1565854,0.,-0.2648158,0.,-0.0945691,0.,1.0684804,-0.94 98077,0.,-0.3728317,0.,-0.8999476,0.,-0.5895494,0.,-0.3340203,-0.19116 17,0.,0.0603547,0.,0.2568994,0.,0.1366655,0.,-0.0623303,-0.0142573,0., -0.0015573,0.,0.222469,0.,-0.0501361,0.,-0.262012,-1.9920895,0.,0.1326 824,0.,-0.3927732,0.,0.6144852,0.,-0.794918,-0.15641,0.,-0.1286301,0., 0.0628613,0.,-0.049076,0.,-0.0071607,-0.0053038,-0.0940438,0.0732439,- 0.0857368,-0.1090749,0.1582476,-0.0004101,0.0285118,-0.0603429,-0.0053 038,0.0940438,0.0732439,0.0857368,-0.1090749,-0.1582476,-0.0004101,-0. 0285118,-0.0603429\Polar=71.1504395,0.,54.8039367,7.2358904,0.,63.7707 99\Quadrupole=-2.7153225,2.3763792,0.3389433,0.,0.453566,0.\PG=CS [SG( C3H3O1),X(H2)]\NImag=1\\0.56736009,0.,0.51068743,0.00684358,0.,0.39782 740,-0.07498850,0.,-0.02788494,0.76943705,0.,-0.07364451,0.,0.,0.19777 195,-0.01787092,0.,-0.12664885,0.00918974,0.,0.49524434,0.00385608,0., -0.00441713,-0.28161251,0.,-0.12629889,0.66259321,0.,0.00704190,0.,0., -0.05245427,0.,0.,0.03932275,-0.02551709,0.,-0.02675620,-0.10208740,0. ,-0.17405919,0.01619411,0.,0.63409678,0.00050363,0.,-0.00003767,-0.017 22482,0.,0.02312299,-0.25028858,0.,0.11624997,0.26888487,0.,0.00004746 ,0.,0.,-0.00782395,0.,0.,-0.00602391,0.,0.,0.00987532,-0.00069168,0.,- 0.00030906,-0.01161551,0.,0.00805644,0.12256568,0.,-0.12749493,-0.1305 1407,0.,0.12865241,-0.00407599,0.,-0.00196324,0.00390141,0.,-0.0271309 7,-0.05338803,0.,-0.00767838,0.00281088,0.,0.02327561,0.04811165,0.,0. 00480020,0.,0.,0.00222880,0.,0.,-0.01113389,0.,0.,-0.00320053,0.,0.,0. 01154994,-0.00430041,0.,-0.00001919,0.00595741,0.,-0.01625036,-0.01233 518,0.,-0.32571037,-0.00229048,0.,-0.00991244,0.01322524,0.,0.34916838 ,-0.01186486,0.,0.03322333,-0.38754871,0.,0.13911117,-0.08365836,0.,0. 00704002,-0.00521781,0.,-0.00278039,0.00263914,0.,-0.00036121,0.480654 13,0.,0.01618865,0.,0.,-0.06745436,0.,0.,0.01906549,0.,0.,0.00934306,0 .,0.,-0.00602067,0.,0.,0.02963924,0.04151445,0.,-0.03205806,0.12913116 ,0.,-0.16377829,0.00378482,0.,0.02739993,-0.00542810,0.,0.00077609,0.0 0189558,0.,0.00344907,-0.17908695,0.,0.16952939,-0.27737517,0.,-0.0842 4149,-0.00552905,0.,0.00213130,0.00120671,0.,-0.00169801,0.00054403,0. ,0.00027225,-0.00005382,0.,-0.00036784,0.00356598,0.,0.00205655,0.3021 7302,0.,-0.04650195,0.,0.,-0.00138860,0.,0.,0.00078155,0.,0.,-0.000846 95,0.,0.,0.00101052,0.,0.,-0.00032630,0.,0.,0.04588124,-0.08033190,0., -0.07042732,-0.03466717,0.,-0.01158675,0.00293050,0.,-0.00639982,0.000 12647,0.,0.00034062,-0.00152374,0.,-0.00131789,0.00159029,0.,0.0049988 9,0.09038191,0.,0.07836768,-0.10170764,-0.09674346,0.03923878,-0.00321 744,-0.00000855,-0.00112721,0.00064574,0.00011392,-0.00125161,-0.00000 610,-0.00049050,-0.00025594,0.00002738,0.00042927,0.00023624,0.0007152 4,0.00121852,0.00306625,-0.01226585,-0.02573775,0.01074682,0.10727948, -0.09582207,-0.20930959,0.06988782,-0.00144699,0.00138247,-0.00257228, 0.00047450,0.00170019,0.00062281,0.00054046,-0.00068525,-0.00020226,0. 00029685,0.00038281,0.00011931,0.00099383,-0.00021756,0.00092841,0.000 08313,0.00069525,-0.00117925,0.10804942,0.22818083,0.04017698,0.074259 43,-0.07080436,0.01598836,0.02577433,-0.00548867,-0.00121195,-0.001958 57,-0.00053810,-0.00061455,0.00033843,-0.00005456,-0.00005006,-0.00088 970,0.00029640,0.00063187,-0.00300926,-0.00515851,-0.00426732,-0.00957 190,0.00301230,-0.04472223,-0.07627365,0.07549084,-0.10170764,0.096743 46,0.03923878,-0.00321744,0.00000855,-0.00112721,0.00064574,-0.0001139 2,-0.00125161,-0.00000610,0.00049050,-0.00025594,0.00002738,-0.0004292 7,0.00023624,0.00071524,-0.00121852,0.00306625,-0.01226585,0.02573775, 0.01074682,0.00852919,-0.01316913,-0.00593109,0.10727948,0.09582207,-0 .20930959,-0.06988782,0.00144699,0.00138247,0.00257228,-0.00047450,0.0 0170019,-0.00062281,-0.00054046,-0.00068525,0.00020226,-0.00029685,0.0 0038281,-0.00011931,-0.00099383,-0.00021756,-0.00092841,-0.00008313,0. 00069525,0.00117925,0.01316913,-0.02212915,-0.00866909,-0.10804942,0.2 2818083,0.04017698,-0.07425943,-0.07080436,0.01598836,-0.02577433,-0.0 0548867,-0.00121195,0.00195857,-0.00053810,-0.00061455,-0.00033843,-0. 00005456,-0.00005006,0.00088970,0.00029640,0.00063187,0.00300926,-0.00 515851,-0.00426732,0.00957190,0.00301230,-0.00593109,0.00866909,0.0032 4467,-0.04472223,0.07627365,0.07549084\\-0.00003902,0.,0.00017705,-0.0 0019527,0.,-0.00015458,0.00013354,0.,0.00005168,-0.00002688,0.,0.00001 179,-0.00001192,0.,0.00002076,0.00010504,0.,-0.00000477,-0.00001220,0. ,-0.00002130,0.00002335,0.00000649,-0.00004032,0.00002335,-0.00000649, -0.00004032\\\@ The archive entry for this job was punched. THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 3 minutes 43.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 14.5 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 17:05:23 2026.