Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385094/Gau-163585.inp" -scrdir="/scratch/webmo-1704971/385094/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 163586. 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 Cs ---------------------------- 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 1.54403 B2 1.38336 B3 1.08441 B4 1.08555 B5 1.27154 B6 1.09581 B7 1.09581 B8 1.09541 A1 117.03008 A2 121.52961 A3 120.22394 A4 115.26184 A5 109.17449 A6 109.17449 A7 113.41604 D1 0. D2 180. D3 -180. D4 121.6937 D5 -121.6937 D6 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.544 estimate D2E/DX2 ! ! R2 R(1,7) 1.0958 estimate D2E/DX2 ! ! R3 R(1,8) 1.0958 estimate D2E/DX2 ! ! R4 R(1,9) 1.0954 estimate D2E/DX2 ! ! R5 R(2,3) 1.3834 estimate D2E/DX2 ! ! R6 R(2,6) 1.2715 estimate D2E/DX2 ! ! R7 R(3,4) 1.0844 estimate D2E/DX2 ! ! R8 R(3,5) 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,7) 109.1745 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.1745 estimate D2E/DX2 ! ! A3 A(2,1,9) 113.416 estimate D2E/DX2 ! ! A4 A(7,1,8) 106.963 estimate D2E/DX2 ! ! A5 A(7,1,9) 108.9557 estimate D2E/DX2 ! ! A6 A(8,1,9) 108.9557 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.0301 estimate D2E/DX2 ! ! A8 A(1,2,6) 115.2618 estimate D2E/DX2 ! ! A9 A(3,2,6) 127.7081 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.5296 estimate D2E/DX2 ! ! A11 A(2,3,5) 120.2239 estimate D2E/DX2 ! ! A12 A(4,3,5) 118.2464 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 121.6937 estimate D2E/DX2 ! ! D2 D(7,1,2,6) -58.3063 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -121.6937 estimate D2E/DX2 ! ! D4 D(8,1,2,6) 58.3063 estimate D2E/DX2 ! ! D5 D(9,1,2,3) 0.0 estimate D2E/DX2 ! ! D6 D(9,1,2,6) 180.0 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 1.544034 3 6 0 1.232250 0.000000 2.172712 4 1 0 2.157449 -0.000000 1.607074 5 1 0 1.292731 0.000000 3.256579 6 8 0 -1.149937 0.000000 2.086670 7 1 0 -0.543777 -0.880667 -0.359915 8 1 0 -0.543777 0.880667 -0.359915 9 1 0 1.005197 0.000000 -0.435322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544034 0.000000 3 C 2.497823 1.383357 0.000000 4 H 2.690218 2.158370 1.084407 0.000000 5 H 3.503778 2.145685 1.085553 1.862418 0.000000 6 O 2.382550 1.271538 2.383741 3.341978 2.708379 7 H 1.095813 2.167092 3.216216 3.455611 4.150586 8 H 1.095813 2.167092 3.216216 3.455611 4.150586 9 H 1.095411 2.219971 2.617898 2.345009 3.703081 6 7 8 9 6 O 0.000000 7 H 2.669978 0.000000 8 H 2.669978 1.761333 0.000000 9 H 3.317385 1.783418 1.783418 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 -0.447092 -1.303894 0.000000 2 6 0 0.000000 0.173993 0.000000 3 6 0 1.361501 0.418927 0.000000 4 1 0 2.083277 -0.390380 0.000000 5 1 0 1.733237 1.438847 0.000000 6 8 0 -0.943547 1.026359 0.000000 7 1 0 -1.071791 -1.490933 0.880667 8 1 0 -1.071791 -1.490933 -0.880667 9 1 0 0.388990 -2.011632 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4639879 9.4006099 5.1084171 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 111.5449789126 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= 7.66D-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 3 forward-backward iterations SCF Done: E(RB3LYP) = -192.624608360 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0041 ********************************************************************** 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 -- -18.85081 -10.01544 -9.98543 -9.92949 -0.76918 Alpha occ. eigenvalues -- -0.55110 -0.48142 -0.31224 -0.24748 -0.24170 Alpha occ. eigenvalues -- -0.23970 -0.18260 -0.15835 -0.12790 -0.02195 Alpha occ. eigenvalues -- 0.01182 Alpha virt. eigenvalues -- 0.13786 0.15991 0.18076 0.18255 0.19226 Alpha virt. eigenvalues -- 0.20315 0.21491 0.24254 0.24867 0.26085 Alpha virt. eigenvalues -- 0.26264 0.26699 0.28626 0.33697 0.34197 Alpha virt. eigenvalues -- 0.35708 0.38109 0.39119 0.41879 0.43354 Alpha virt. eigenvalues -- 0.45020 0.47193 0.50415 0.54338 0.57289 Alpha virt. eigenvalues -- 0.59100 0.60676 0.65158 0.67806 0.72169 Alpha virt. eigenvalues -- 0.72973 0.74588 0.78039 0.78381 0.80278 Alpha virt. eigenvalues -- 0.82361 0.83663 0.87323 0.88561 0.89236 Alpha virt. eigenvalues -- 0.94341 0.97488 0.99540 1.02476 1.05670 Alpha virt. eigenvalues -- 1.08897 1.20803 1.23445 1.27428 1.28354 Alpha virt. eigenvalues -- 1.31187 1.34861 1.35100 1.41447 1.44074 Alpha virt. eigenvalues -- 1.45079 1.49095 1.56899 1.63075 1.66416 Alpha virt. eigenvalues -- 1.69557 1.86247 1.90057 1.91489 1.95822 Alpha virt. eigenvalues -- 1.97644 2.02193 2.02938 2.09716 2.21204 Alpha virt. eigenvalues -- 2.31796 2.32630 2.41359 2.42042 2.49350 Alpha virt. eigenvalues -- 2.50061 2.51016 2.54977 2.63406 2.69859 Alpha virt. eigenvalues -- 2.78152 2.80751 2.83788 2.96314 3.00416 Alpha virt. eigenvalues -- 3.02953 3.07677 3.11810 3.31878 3.35749 Alpha virt. eigenvalues -- 3.39106 3.40887 3.42450 3.51830 3.52511 Alpha virt. eigenvalues -- 3.58384 3.59796 3.64919 3.69460 3.78498 Alpha virt. eigenvalues -- 3.82556 3.84441 3.89020 3.99583 4.12875 Alpha virt. eigenvalues -- 4.35317 4.38002 4.43477 4.47981 4.95061 Alpha virt. eigenvalues -- 5.30443 5.47800 6.16444 7.05874 7.09737 Alpha virt. eigenvalues -- 7.28364 7.47337 7.47733 24.07307 24.15338 Alpha virt. eigenvalues -- 24.33682 50.26507 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.493459 0.726510 -1.816419 0.076009 0.023328 -0.270989 2 C 0.726510 5.592480 -1.103890 0.054413 -0.023185 0.658590 3 C -1.816419 -1.103890 8.925488 0.209862 0.379326 -0.219265 4 H 0.076009 0.054413 0.209862 0.694296 -0.053597 0.009292 5 H 0.023328 -0.023185 0.379326 -0.053597 0.648620 -0.004079 6 O -0.270989 0.658590 -0.219265 0.009292 -0.004079 8.498563 7 H 0.406331 -0.033755 -0.017707 0.000906 -0.000459 0.002136 8 H 0.406331 -0.033755 -0.017707 0.000906 -0.000459 0.002136 9 H 0.289415 -0.067977 0.135579 -0.007404 0.000247 0.013379 7 8 9 1 C 0.406331 0.406331 0.289415 2 C -0.033755 -0.033755 -0.067977 3 C -0.017707 -0.017707 0.135579 4 H 0.000906 0.000906 -0.007404 5 H -0.000459 -0.000459 0.000247 6 O 0.002136 0.002136 0.013379 7 H 0.649633 -0.047325 -0.039797 8 H -0.047325 0.649633 -0.039797 9 H -0.039797 -0.039797 0.653573 Mulliken charges: 1 1 C -0.333975 2 C 0.230570 3 C -0.475267 4 H 0.015317 5 H 0.030258 6 O -0.689762 7 H 0.080038 8 H 0.080038 9 H 0.062783 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.111117 2 C 0.230570 3 C -0.429691 6 O -0.689762 Electronic spatial extent (au): = 296.8295 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2659 Y= -3.2548 Z= 0.0000 Tot= 3.2656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7655 YY= -35.0999 ZZ= -31.6287 XY= 1.8240 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9341 YY= -0.2686 ZZ= 3.2027 XY= 1.8240 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.7201 YYY= 1.7457 ZZZ= 0.0000 XYY= 2.9642 XXY= -4.9736 XXZ= -0.0000 XZZ= -7.9765 YZZ= -0.9849 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -237.4679 YYYY= -227.6219 ZZZZ= -58.6120 XXXY= -15.2610 XXXZ= -0.0000 YYYX= -13.1966 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -74.8319 XXZZ= -53.8615 YYZZ= -45.7644 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -5.6319 N-N= 1.115449789126D+02 E-N=-6.802870291382D+02 KE= 1.918291809317D+02 Symmetry A' KE= 1.838765840064D+02 Symmetry A" KE= 7.952596925361D+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 0.000023561 0.000000000 0.000032697 2 6 0.000018486 -0.000000000 -0.000042357 3 6 0.000005286 0.000000000 0.000017387 4 1 0.000002548 -0.000000000 0.000000068 5 1 -0.000002880 0.000000000 0.000002267 6 8 -0.000012326 0.000000000 0.000010965 7 1 -0.000003475 0.000005145 -0.000010311 8 1 -0.000003475 -0.000005145 -0.000010311 9 1 -0.000027724 0.000000000 -0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042357 RMS 0.000014196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029502 RMS 0.000010686 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.01198 0.02309 0.02309 0.06678 Eigenvalues --- 0.07310 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.25000 0.25000 0.28165 0.34149 Eigenvalues --- 0.34149 0.34195 0.35332 0.35467 0.48494 Eigenvalues --- 0.75760 RFO step: Lambda=-1.44174937D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010846 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.22D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91780 -0.00001 0.00000 -0.00004 -0.00004 2.91776 R2 2.07079 0.00000 0.00000 0.00000 0.00000 2.07079 R3 2.07079 0.00000 0.00000 0.00000 0.00000 2.07079 R4 2.07003 -0.00003 0.00000 -0.00007 -0.00007 2.06995 R5 2.61417 0.00001 0.00000 0.00003 0.00003 2.61419 R6 2.40286 0.00002 0.00000 0.00002 0.00002 2.40288 R7 2.04923 0.00000 0.00000 0.00001 0.00001 2.04924 R8 2.05140 0.00000 0.00000 0.00001 0.00001 2.05140 A1 1.90545 0.00001 0.00000 0.00005 0.00005 1.90551 A2 1.90545 0.00001 0.00000 0.00005 0.00005 1.90551 A3 1.97948 0.00001 0.00000 0.00010 0.00010 1.97958 A4 1.86686 -0.00001 0.00000 -0.00012 -0.00012 1.86673 A5 1.90164 -0.00001 0.00000 -0.00005 -0.00005 1.90159 A6 1.90164 -0.00001 0.00000 -0.00005 -0.00005 1.90159 A7 2.04256 0.00003 0.00000 0.00012 0.00012 2.04268 A8 2.01170 -0.00001 0.00000 -0.00004 -0.00004 2.01166 A9 2.22893 -0.00002 0.00000 -0.00008 -0.00008 2.22885 A10 2.12109 0.00000 0.00000 0.00003 0.00003 2.12112 A11 2.09830 -0.00001 0.00000 -0.00003 -0.00003 2.09827 A12 2.06379 0.00000 0.00000 0.00001 0.00001 2.06380 D1 2.12396 0.00000 0.00000 0.00004 0.00004 2.12400 D2 -1.01764 0.00000 0.00000 0.00004 0.00004 -1.01759 D3 -2.12396 -0.00000 0.00000 -0.00004 -0.00004 -2.12400 D4 1.01764 -0.00000 0.00000 -0.00004 -0.00004 1.01759 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000030 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000271 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-7.208789D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.544 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0958 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0954 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,6) 1.2715 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0844 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.1745 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.1745 -DE/DX = 0.0 ! ! A3 A(2,1,9) 113.416 -DE/DX = 0.0 ! ! A4 A(7,1,8) 106.963 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.9557 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.9557 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0301 -DE/DX = 0.0 ! ! A8 A(1,2,6) 115.2618 -DE/DX = 0.0 ! ! A9 A(3,2,6) 127.7081 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.5296 -DE/DX = 0.0 ! ! A11 A(2,3,5) 120.2239 -DE/DX = 0.0 ! ! A12 A(4,3,5) 118.2464 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 121.6937 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) -58.3063 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -121.6937 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 58.3063 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) 0.0 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 180.0 -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 -0.000000 -0.000000 -0.000000 2 6 0 0.000000 0.000000 1.544034 3 6 0 1.232250 0.000000 2.172712 4 1 0 2.157449 -0.000000 1.607074 5 1 0 1.292731 0.000000 3.256579 6 8 0 -1.149937 0.000000 2.086670 7 1 0 -0.543777 -0.880667 -0.359915 8 1 0 -0.543777 0.880666 -0.359915 9 1 0 1.005197 -0.000000 -0.435322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544034 0.000000 3 C 2.497823 1.383357 0.000000 4 H 2.690218 2.158370 1.084407 0.000000 5 H 3.503778 2.145685 1.085553 1.862418 0.000000 6 O 2.382550 1.271538 2.383741 3.341978 2.708379 7 H 1.095813 2.167092 3.216216 3.455611 4.150586 8 H 1.095813 2.167092 3.216216 3.455611 4.150586 9 H 1.095411 2.219971 2.617898 2.345009 3.703081 6 7 8 9 6 O 0.000000 7 H 2.669978 0.000000 8 H 2.669978 1.761333 0.000000 9 H 3.317385 1.783418 1.783418 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 -0.447092 -1.303894 0.000000 2 6 0 0.000000 0.173993 0.000000 3 6 0 1.361501 0.418927 0.000000 4 1 0 2.083277 -0.390380 0.000000 5 1 0 1.733237 1.438847 0.000000 6 8 0 -0.943547 1.026359 0.000000 7 1 0 -1.071791 -1.490933 0.880667 8 1 0 -1.071791 -1.490933 -0.880667 9 1 0 0.388990 -2.011632 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4639879 9.4006099 5.1084171 B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 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=1.54403367 B2=1.38335718 B3=1.08440735 B4=1.08555309 B5=1.27153807 B6=1.09581295 B7=1.09581295 B8=1.09541144 A1=117.0300817 A2=121.5296138 A3=120.2239442 A4=115.2618407 A5=109.17448668 A6=109.17448668 A7=113.4160435 D1=0. D2=180. D3=180. D4=121.69370021 D5=-121.69370021 D6=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\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 Cs\\-1,1\C,0.,-0.0000000015,0.\C,0.,0.0000000002,1.544033672\C,1.2322 503701,0.,2.1727117375\H,2.1574494641,-0.0000000013,1.6070740941\H,1.2 92731474,0.0000000012,3.2565786742\O,-1.1499370321,0.0000000017,2.0866 697201\H,-0.5437769594,-0.8806665021,-0.3599154789\H,-0.5437769581,0.8 806664991,-0.3599154809\H,1.0051970565,-0.0000000027,-0.4353218254\\Ve rsion=ES64L-G16RevC.01\State=1-A'\HF=-192.6246084\RMSD=5.308e-09\RMSF= 1.420e-05\Dipole=0.4709357,0.,-1.1953744\Quadrupole=-2.7669966,2.38111 43,0.3858824,0.,0.5794444,0.\PG=CS [SG(C3H3O1),X(H2)]\\@ The archive entry for this job was punched. NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 0 days 0 hours 1 minutes 4.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 18:53:14 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-1704971/385094/Gau-163586.chk" ---------------------------- C3H5O(-1) acetone enolate Cs ---------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,-0.0000000015,0. C,0,0.,0.0000000002,1.544033672 C,0,1.2322503701,0.,2.1727117375 H,0,2.1574494641,-0.0000000013,1.6070740941 H,0,1.292731474,0.0000000012,3.2565786742 O,0,-1.1499370321,0.0000000017,2.0866697201 H,0,-0.5437769594,-0.8806665021,-0.3599154789 H,0,-0.5437769581,0.8806664991,-0.3599154809 H,0,1.0051970565,-0.0000000027,-0.4353218254 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.544 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0958 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0958 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0954 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3834 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.2715 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0844 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0856 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 109.1745 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 109.1745 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 113.416 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 106.963 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.9557 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 108.9557 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.0301 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 115.2618 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 127.7081 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.5296 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 120.2239 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 118.2464 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 121.6937 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) -58.3063 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -121.6937 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,6) 58.3063 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 180.0 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 -0.000000 -0.000000 -0.000000 2 6 0 0.000000 0.000000 1.544034 3 6 0 1.232250 0.000000 2.172712 4 1 0 2.157449 -0.000000 1.607074 5 1 0 1.292731 0.000000 3.256579 6 8 0 -1.149937 0.000000 2.086670 7 1 0 -0.543777 -0.880667 -0.359915 8 1 0 -0.543777 0.880666 -0.359915 9 1 0 1.005197 -0.000000 -0.435322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544034 0.000000 3 C 2.497823 1.383357 0.000000 4 H 2.690218 2.158370 1.084407 0.000000 5 H 3.503778 2.145685 1.085553 1.862418 0.000000 6 O 2.382550 1.271538 2.383741 3.341978 2.708379 7 H 1.095813 2.167092 3.216216 3.455611 4.150586 8 H 1.095813 2.167092 3.216216 3.455611 4.150586 9 H 1.095411 2.219971 2.617898 2.345009 3.703081 6 7 8 9 6 O 0.000000 7 H 2.669978 0.000000 8 H 2.669978 1.761333 0.000000 9 H 3.317385 1.783418 1.783418 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 -0.447092 -1.303894 0.000000 2 6 0 0.000000 0.173993 -0.000000 3 6 0 1.361501 0.418927 0.000000 4 1 0 2.083277 -0.390380 0.000000 5 1 0 1.733237 1.438847 -0.000000 6 8 0 -0.943547 1.026359 -0.000000 7 1 0 -1.071791 -1.490933 0.880667 8 1 0 -1.071791 -1.490933 -0.880667 9 1 0 0.388990 -2.011632 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4639879 9.4006099 5.1084171 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 111.5449789126 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= 7.66D-05 NBF= 97 41 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 97 41 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385094/Gau-163586.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) = -192.624608360 A.U. after 2 cycles NFock= 2 Conv=0.70D-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 0.37413235D+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= 9.29D+01 4.81D+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= 2.21D+01 1.95D+00. 27 vectors produced by pass 2 Test12= 7.23D-15 3.70D-09 XBig12= 2.03D-01 1.07D-01. 27 vectors produced by pass 3 Test12= 7.23D-15 3.70D-09 XBig12= 1.51D-03 7.70D-03. 27 vectors produced by pass 4 Test12= 7.23D-15 3.70D-09 XBig12= 3.56D-06 5.49D-04. 22 vectors produced by pass 5 Test12= 7.23D-15 3.70D-09 XBig12= 5.17D-09 2.49D-05. 10 vectors produced by pass 6 Test12= 7.23D-15 3.70D-09 XBig12= 6.43D-12 5.31D-07. 3 vectors produced by pass 7 Test12= 7.23D-15 3.70D-09 XBig12= 6.72D-15 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 170 with 27 vectors. Isotropic polarizability for W= 0.000000 64.03 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 -- -18.85081 -10.01544 -9.98543 -9.92949 -0.76918 Alpha occ. eigenvalues -- -0.55110 -0.48142 -0.31224 -0.24748 -0.24170 Alpha occ. eigenvalues -- -0.23970 -0.18260 -0.15835 -0.12790 -0.02195 Alpha occ. eigenvalues -- 0.01182 Alpha virt. eigenvalues -- 0.13786 0.15991 0.18076 0.18255 0.19226 Alpha virt. eigenvalues -- 0.20315 0.21491 0.24254 0.24867 0.26085 Alpha virt. eigenvalues -- 0.26264 0.26699 0.28626 0.33697 0.34197 Alpha virt. eigenvalues -- 0.35708 0.38109 0.39119 0.41879 0.43354 Alpha virt. eigenvalues -- 0.45020 0.47193 0.50415 0.54338 0.57289 Alpha virt. eigenvalues -- 0.59100 0.60676 0.65158 0.67806 0.72169 Alpha virt. eigenvalues -- 0.72973 0.74588 0.78039 0.78381 0.80278 Alpha virt. eigenvalues -- 0.82361 0.83663 0.87323 0.88561 0.89236 Alpha virt. eigenvalues -- 0.94341 0.97488 0.99540 1.02476 1.05670 Alpha virt. eigenvalues -- 1.08897 1.20803 1.23445 1.27428 1.28354 Alpha virt. eigenvalues -- 1.31187 1.34861 1.35100 1.41447 1.44074 Alpha virt. eigenvalues -- 1.45079 1.49095 1.56899 1.63075 1.66416 Alpha virt. eigenvalues -- 1.69557 1.86247 1.90057 1.91489 1.95822 Alpha virt. eigenvalues -- 1.97644 2.02193 2.02938 2.09716 2.21204 Alpha virt. eigenvalues -- 2.31796 2.32630 2.41359 2.42042 2.49350 Alpha virt. eigenvalues -- 2.50061 2.51016 2.54977 2.63406 2.69859 Alpha virt. eigenvalues -- 2.78152 2.80751 2.83788 2.96314 3.00416 Alpha virt. eigenvalues -- 3.02953 3.07677 3.11810 3.31878 3.35749 Alpha virt. eigenvalues -- 3.39106 3.40887 3.42450 3.51830 3.52511 Alpha virt. eigenvalues -- 3.58384 3.59796 3.64919 3.69460 3.78498 Alpha virt. eigenvalues -- 3.82556 3.84441 3.89020 3.99583 4.12875 Alpha virt. eigenvalues -- 4.35317 4.38002 4.43477 4.47981 4.95061 Alpha virt. eigenvalues -- 5.30443 5.47800 6.16444 7.05874 7.09737 Alpha virt. eigenvalues -- 7.28364 7.47337 7.47733 24.07307 24.15338 Alpha virt. eigenvalues -- 24.33682 50.26507 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.493459 0.726510 -1.816419 0.076010 0.023328 -0.270990 2 C 0.726510 5.592480 -1.103890 0.054413 -0.023185 0.658590 3 C -1.816419 -1.103890 8.925489 0.209862 0.379326 -0.219265 4 H 0.076010 0.054413 0.209862 0.694296 -0.053597 0.009292 5 H 0.023328 -0.023185 0.379326 -0.053597 0.648620 -0.004079 6 O -0.270990 0.658590 -0.219265 0.009292 -0.004079 8.498563 7 H 0.406331 -0.033755 -0.017707 0.000906 -0.000459 0.002136 8 H 0.406331 -0.033755 -0.017707 0.000906 -0.000459 0.002136 9 H 0.289415 -0.067977 0.135579 -0.007404 0.000247 0.013379 7 8 9 1 C 0.406331 0.406331 0.289415 2 C -0.033755 -0.033755 -0.067977 3 C -0.017707 -0.017707 0.135579 4 H 0.000906 0.000906 -0.007404 5 H -0.000459 -0.000459 0.000247 6 O 0.002136 0.002136 0.013379 7 H 0.649633 -0.047325 -0.039797 8 H -0.047325 0.649633 -0.039797 9 H -0.039797 -0.039797 0.653573 Mulliken charges: 1 1 C -0.333975 2 C 0.230570 3 C -0.475267 4 H 0.015317 5 H 0.030258 6 O -0.689762 7 H 0.080038 8 H 0.080038 9 H 0.062783 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.111117 2 C 0.230570 3 C -0.429691 6 O -0.689762 APT charges: 1 1 C 0.026493 2 C 0.952683 3 C -0.708596 4 H 0.002355 5 H -0.018860 6 O -1.059227 7 H -0.063363 8 H -0.063363 9 H -0.068122 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.168356 2 C 0.952683 3 C -0.725101 6 O -1.059227 Electronic spatial extent (au): = 296.8295 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2659 Y= -3.2548 Z= 0.0000 Tot= 3.2656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7655 YY= -35.0999 ZZ= -31.6287 XY= 1.8240 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9341 YY= -0.2686 ZZ= 3.2027 XY= 1.8240 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.7201 YYY= 1.7457 ZZZ= -0.0000 XYY= 2.9642 XXY= -4.9736 XXZ= 0.0000 XZZ= -7.9765 YZZ= -0.9849 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -237.4680 YYYY= -227.6219 ZZZZ= -58.6120 XXXY= -15.2610 XXXZ= 0.0000 YYYX= -13.1966 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -74.8319 XXZZ= -53.8615 YYZZ= -45.7644 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -5.6319 N-N= 1.115449789126D+02 E-N=-6.802870283022D+02 KE= 1.918291806487D+02 Symmetry A' KE= 1.838765838360D+02 Symmetry A" KE= 7.952596812651D+00 Exact polarizability: 75.905 5.019 61.616 -0.000 -0.000 54.582 Approx polarizability: 106.233 -1.130 77.253 -0.000 0.000 70.175 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 --- -5.0278 -0.0003 0.0006 0.0009 4.0208 8.7435 Low frequencies --- 173.7719 423.6608 512.1672 Diagonal vibrational polarizability: 9.1300625 4.5963553 16.1599387 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 -- 173.7712 423.6608 512.1672 Red. masses -- 1.0654 2.2711 3.1873 Frc consts -- 0.0190 0.2402 0.4926 IR Inten -- 0.1277 3.7974 9.5924 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.18 -0.02 0.00 -0.04 -0.22 0.00 2 6 -0.00 0.00 0.02 -0.11 0.07 0.00 -0.07 -0.11 0.00 3 6 -0.00 -0.00 -0.05 -0.07 -0.17 0.00 -0.14 0.10 0.00 4 1 -0.00 -0.00 -0.05 -0.29 -0.36 -0.00 0.17 0.37 -0.00 5 1 0.00 -0.00 -0.12 0.23 -0.28 -0.00 -0.56 0.25 -0.00 6 8 -0.00 0.00 0.04 -0.05 0.15 -0.00 0.20 0.19 -0.00 7 1 -0.48 0.14 -0.31 0.25 -0.27 0.01 0.01 -0.36 0.01 8 1 0.48 -0.14 -0.31 0.25 -0.27 -0.01 0.01 -0.36 -0.01 9 1 0.00 0.00 0.54 0.43 0.29 -0.00 0.10 -0.05 -0.00 4 5 6 A" A" A" Frequencies -- 516.7274 528.9040 699.9249 Red. masses -- 1.2270 1.5666 1.5324 Frc consts -- 0.1930 0.2582 0.4423 IR Inten -- 151.0665 1.8500 8.3265 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.03 2 6 -0.00 -0.00 -0.01 0.00 -0.00 0.21 0.00 -0.00 0.17 3 6 -0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 -0.00 -0.10 4 1 -0.00 0.00 0.88 0.00 0.00 0.33 0.00 0.00 -0.53 5 1 -0.00 0.00 0.46 -0.00 0.00 -0.67 -0.00 0.00 0.78 6 8 0.00 0.00 0.03 0.00 -0.00 -0.06 0.00 -0.00 -0.08 7 1 -0.00 0.01 0.00 -0.07 -0.37 -0.14 -0.06 -0.16 -0.05 8 1 0.00 -0.01 0.00 0.07 0.37 -0.14 0.06 0.16 -0.05 9 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.28 0.00 0.00 -0.03 7 8 9 A' A' A" Frequencies -- 798.9211 970.5488 1029.9664 Red. masses -- 2.9178 1.5276 1.6203 Frc consts -- 1.0973 0.8478 1.0127 IR Inten -- 12.1836 7.6916 0.8203 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.28 -0.00 -0.14 0.04 0.00 0.00 -0.00 -0.16 2 6 -0.04 -0.18 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.17 3 6 -0.15 -0.12 0.00 0.15 -0.04 0.00 0.00 -0.00 -0.02 4 1 0.16 0.17 0.00 0.43 0.21 0.00 0.00 0.00 0.04 5 1 -0.64 0.06 -0.00 -0.10 0.06 0.00 -0.00 0.00 -0.12 6 8 0.09 -0.06 0.00 -0.05 -0.01 0.00 -0.00 0.00 -0.03 7 1 0.11 0.24 0.01 0.06 -0.38 0.05 0.28 0.56 0.17 8 1 0.11 0.24 -0.01 0.06 -0.38 -0.05 -0.28 -0.56 0.17 9 1 0.20 0.43 -0.00 0.31 0.56 -0.00 -0.00 -0.00 0.30 10 11 12 A' A' A' Frequencies -- 1046.3463 1287.5947 1346.8002 Red. masses -- 1.7595 2.5501 1.2959 Frc consts -- 1.1350 2.4910 1.3849 IR Inten -- 35.7624 89.5140 26.9284 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.05 0.00 -0.04 -0.00 -0.00 -0.05 -0.14 -0.00 2 6 0.01 0.02 -0.00 0.14 0.29 -0.00 0.01 0.05 0.00 3 6 0.08 -0.14 0.00 -0.09 -0.09 0.00 -0.01 -0.02 -0.00 4 1 0.55 0.28 -0.00 -0.25 -0.18 0.00 0.01 0.01 0.00 5 1 -0.50 0.09 0.00 -0.76 0.14 -0.00 -0.06 0.00 -0.00 6 8 -0.12 0.10 0.00 0.06 -0.10 0.00 0.01 -0.01 0.00 7 1 -0.05 0.22 -0.04 0.06 -0.27 0.02 0.10 0.52 0.22 8 1 -0.05 0.22 0.04 0.06 -0.27 -0.02 0.10 0.52 -0.22 9 1 -0.21 -0.40 -0.00 -0.08 -0.08 0.00 0.38 0.41 0.00 13 14 15 A' A" A' Frequencies -- 1447.5935 1462.1653 1474.0402 Red. masses -- 1.6302 1.0502 1.0857 Frc consts -- 2.0128 1.3228 1.3899 IR Inten -- 115.5106 3.0081 17.3233 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.00 0.00 -0.00 -0.06 -0.05 0.03 -0.00 2 6 -0.10 0.14 0.00 0.00 -0.00 -0.02 0.01 0.00 -0.00 3 6 -0.09 -0.05 -0.00 0.00 0.00 0.00 -0.06 -0.01 0.00 4 1 0.53 0.50 -0.00 -0.00 -0.00 0.01 0.18 0.20 -0.00 5 1 0.46 -0.23 0.00 -0.00 0.00 0.00 0.22 -0.11 0.00 6 8 0.08 -0.08 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 1 -0.22 -0.01 -0.17 0.26 -0.40 0.06 0.49 -0.04 0.35 8 1 -0.22 -0.01 0.17 -0.26 0.40 0.06 0.49 -0.04 -0.35 9 1 0.04 0.01 0.00 0.00 0.00 0.73 -0.25 -0.25 0.00 16 17 18 A' A' A" Frequencies -- 1573.1604 2983.3654 3035.4970 Red. masses -- 4.4476 1.0319 1.1002 Frc consts -- 6.4851 5.4114 5.9726 IR Inten -- 577.4836 84.1851 43.2702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.01 0.04 -0.00 -0.00 0.00 -0.09 2 6 0.45 -0.10 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.26 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 1 0.14 0.34 0.00 -0.02 0.02 -0.00 -0.00 0.00 -0.00 5 1 0.38 -0.29 -0.00 -0.00 -0.02 0.00 0.00 0.00 0.00 6 8 -0.13 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.24 -0.10 -0.17 -0.32 -0.08 0.47 -0.41 -0.11 0.56 8 1 -0.24 -0.10 0.17 -0.32 -0.08 -0.47 0.41 0.11 0.56 9 1 0.24 0.29 -0.00 0.46 -0.37 -0.00 0.00 -0.00 -0.02 19 20 21 A' A' A' Frequencies -- 3046.8367 3103.1226 3181.4159 Red. masses -- 1.1018 1.0535 1.1151 Frc consts -- 6.0263 5.9770 6.6497 IR Inten -- 78.3370 24.5517 67.7881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 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 0.01 -0.00 -0.00 -0.06 -0.02 -0.00 0.02 -0.10 -0.00 4 1 -0.04 0.05 0.00 0.44 -0.51 0.00 -0.49 0.54 -0.00 5 1 -0.00 -0.02 -0.00 0.24 0.69 -0.00 0.24 0.63 0.00 6 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 1 0.22 0.07 -0.35 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 8 1 0.22 0.07 0.35 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 9 1 0.62 -0.51 0.00 0.05 -0.04 -0.00 -0.03 0.03 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 -- 172.471644 191.981290 353.287751 X 0.596779 0.802406 0.000000 Y 0.802406 -0.596779 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.50219 0.45116 0.24517 Rotational constants (GHZ): 10.46399 9.40061 5.10842 Zero-point vibrational energy 183283.0 (Joules/Mol) 43.80570 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 250.02 609.55 736.89 743.46 760.97 (Kelvin) 1007.04 1149.47 1396.40 1481.89 1505.46 1852.56 1937.75 2082.76 2103.73 2120.82 2263.43 4292.40 4367.40 4383.72 4464.70 4577.35 Zero-point correction= 0.069809 (Hartree/Particle) Thermal correction to Energy= 0.074501 Thermal correction to Enthalpy= 0.075445 Thermal correction to Gibbs Free Energy= 0.043131 Sum of electronic and zero-point Energies= -192.554800 Sum of electronic and thermal Energies= -192.550108 Sum of electronic and thermal Enthalpies= -192.549164 Sum of electronic and thermal Free Energies= -192.581477 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.750 16.041 68.009 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.044 Rotational 0.889 2.981 23.974 Vibrational 44.972 10.080 5.991 Vibration 1 0.627 1.875 2.394 Vibration 2 0.786 1.419 0.880 Vibration 3 0.867 1.223 0.628 Vibration 4 0.872 1.213 0.618 Vibration 5 0.884 1.186 0.590 Q Log10(Q) Ln(Q) Total Bot 0.144862D-19 -19.839045 -45.681089 Total V=0 0.186533D+13 12.270755 28.254458 Vib (Bot) 0.221005D-31 -31.655598 -72.889708 Vib (Bot) 1 0.115828D+01 0.063813 0.146934 Vib (Bot) 2 0.413295D+00 -0.383740 -0.883595 Vib (Bot) 3 0.317415D+00 -0.498372 -1.147544 Vib (Bot) 4 0.313313D+00 -0.504022 -1.160553 Vib (Bot) 5 0.302686D+00 -0.519007 -1.195059 Vib (V=0) 0.284578D+01 0.454202 1.045838 Vib (V=0) 1 0.176159D+01 0.245905 0.566216 Vib (V=0) 2 0.114870D+01 0.060207 0.138631 Vib (V=0) 3 0.109224D+01 0.038320 0.088234 Vib (V=0) 4 0.109006D+01 0.037448 0.086228 Vib (V=0) 5 0.108448D+01 0.035222 0.081102 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.169299D+08 7.228655 16.644593 Rotational 0.387167D+05 4.587898 10.564026 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023565 0.000000000 0.000032699 2 6 0.000018469 -0.000000000 -0.000042344 3 6 0.000005287 0.000000000 0.000017382 4 1 0.000002548 -0.000000000 0.000000068 5 1 -0.000002881 0.000000000 0.000002263 6 8 -0.000012314 0.000000000 0.000010959 7 1 -0.000003475 0.000005145 -0.000010311 8 1 -0.000003475 -0.000005145 -0.000010311 9 1 -0.000027724 0.000000000 -0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042344 RMS 0.000014193 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029492 RMS 0.000010684 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 --- 0.00202 0.01171 0.02297 0.03874 0.05460 Eigenvalues --- 0.05826 0.09653 0.11115 0.11158 0.12758 Eigenvalues --- 0.13151 0.17881 0.23328 0.27980 0.32063 Eigenvalues --- 0.32778 0.33304 0.35136 0.35349 0.43192 Eigenvalues --- 0.61114 Angle between quadratic step and forces= 29.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012915 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.54D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91780 -0.00001 0.00000 -0.00012 -0.00012 2.91768 R2 2.07079 0.00000 0.00000 0.00001 0.00001 2.07080 R3 2.07079 0.00000 0.00000 0.00001 0.00001 2.07080 R4 2.07003 -0.00003 0.00000 -0.00007 -0.00007 2.06996 R5 2.61417 0.00001 0.00000 0.00002 0.00002 2.61419 R6 2.40286 0.00002 0.00000 0.00005 0.00005 2.40291 R7 2.04923 0.00000 0.00000 0.00001 0.00001 2.04924 R8 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 A1 1.90545 0.00001 0.00000 0.00007 0.00007 1.90552 A2 1.90545 0.00001 0.00000 0.00007 0.00007 1.90552 A3 1.97948 0.00001 0.00000 0.00014 0.00014 1.97962 A4 1.86686 -0.00001 0.00000 -0.00016 -0.00016 1.86669 A5 1.90164 -0.00001 0.00000 -0.00007 -0.00007 1.90157 A6 1.90164 -0.00001 0.00000 -0.00007 -0.00007 1.90157 A7 2.04256 0.00003 0.00000 0.00014 0.00014 2.04270 A8 2.01170 -0.00001 0.00000 -0.00003 -0.00003 2.01166 A9 2.22893 -0.00002 0.00000 -0.00011 -0.00011 2.22882 A10 2.12109 0.00000 0.00000 0.00004 0.00004 2.12113 A11 2.09830 -0.00001 0.00000 -0.00007 -0.00007 2.09824 A12 2.06379 0.00000 0.00000 0.00003 0.00003 2.06382 D1 2.12396 0.00000 0.00000 0.00006 0.00006 2.12401 D2 -1.01764 0.00000 0.00000 0.00006 0.00006 -1.01758 D3 -2.12396 -0.00000 0.00000 -0.00006 -0.00006 -2.12401 D4 1.01764 -0.00000 0.00000 -0.00006 -0.00006 1.01758 D5 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.000029 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000324 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-9.556265D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.544 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0958 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0954 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,6) 1.2715 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0844 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.1745 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.1745 -DE/DX = 0.0 ! ! A3 A(2,1,9) 113.416 -DE/DX = 0.0 ! ! A4 A(7,1,8) 106.963 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.9557 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.9557 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0301 -DE/DX = 0.0 ! ! A8 A(1,2,6) 115.2618 -DE/DX = 0.0 ! ! A9 A(3,2,6) 127.7081 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.5296 -DE/DX = 0.0 ! ! A11 A(2,3,5) 120.2239 -DE/DX = 0.0 ! ! A12 A(4,3,5) 118.2464 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 121.6937 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) -58.3063 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -121.6937 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 58.3063 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) 0.0 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 180.0 -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 0.128480D+01 0.326562D+01 0.108930D+02 x 0.470935D+00 0.119700D+01 0.399276D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.119537D+01 -0.303834D+01 -0.101348D+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 0.640342D+02 0.948889D+01 0.105578D+02 aniso 0.207307D+02 0.307197D+01 0.341803D+01 xx 0.719252D+02 0.106582D+02 0.118589D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.545816D+02 0.808816D+01 0.899929D+01 zx 0.813786D+01 0.120591D+01 0.134175D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.655958D+02 0.972029D+01 0.108153D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 0.00000000 -0.00000000 6 1.06950541 0.00000000 -2.71472273 6 3.67151647 0.00000000 -2.96652306 1 4.90640306 0.00000001 -1.33116053 1 4.52861629 0.00000001 -4.83028639 8 -0.57644833 0.00000000 -4.46531298 1 -1.20537217 1.66421850 0.25614618 1 -1.20537217 -1.66421849 0.25614618 1 1.46580498 0.00000000 1.46165319 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.128480D+01 0.326562D+01 0.108930D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.128480D+01 0.326562D+01 0.108930D+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 0.640342D+02 0.948889D+01 0.105578D+02 aniso 0.207307D+02 0.307197D+01 0.341803D+01 xx 0.766254D+02 0.113547D+02 0.126338D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.545816D+02 0.808816D+01 0.899929D+01 zx -0.379258D+01 -0.562003D+00 -0.625312D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.608956D+02 0.902379D+01 0.100403D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\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 Cs\\-1,1\C,0.,-0.0000000015 ,0.\C,0.,0.0000000002,1.544033672\C,1.2322503701,0.,2.1727117375\H,2.1 574494641,-0.0000000013,1.6070740941\H,1.292731474,0.0000000012,3.2565 786742\O,-1.1499370321,0.0000000017,2.0866697201\H,-0.5437769594,-0.88 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this job was punched. UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 3 minutes 40.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 14.4 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 18:53:28 2026.