Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385439/Gau-63807.inp" -scrdir="/scratch/webmo-1704971/385439/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 63808. 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 6-Jun-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; ------------------ C2H3O2(-1) acetate ------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.54 B2 1.275 B3 1.5 B4 1.09 B5 1.09 B6 1.09 A1 120. A2 120. A3 109.47122 A4 109.47122 A5 109.47122 D1 180. D2 180. D3 -60. D4 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(1,5) 1.09 estimate D2E/DX2 ! ! R3 R(1,6) 1.09 estimate D2E/DX2 ! ! R4 R(1,7) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.275 estimate D2E/DX2 ! ! R6 R(2,4) 1.5 estimate D2E/DX2 ! ! A1 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(5,1,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,4) 120.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 120.0 estimate D2E/DX2 ! ! D5 D(7,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(7,1,2,4) -120.0 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= 31 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 8 0 1.104182 0.000000 2.177500 4 8 0 -1.299038 0.000000 2.290000 5 1 0 -1.027662 0.000000 -0.363333 6 1 0 0.513831 0.889981 -0.363333 7 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 O 2.441460 1.275000 0.000000 4 O 2.632793 1.500000 2.405852 0.000000 5 H 1.090000 2.163046 3.316714 2.667175 0.000000 6 H 1.090000 2.163046 2.756160 3.334477 1.779963 7 H 1.090000 2.163046 2.756160 3.334477 1.779963 6 7 6 H 0.000000 7 H 1.779963 0.000000 Stoichiometry C2H3O2(1-) Framework group CS[SG(C2HO2),X(H2)] Deg. of freedom 10 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 -0.577960 -1.293445 -0.000000 2 6 0 -0.000000 0.133988 0.000000 3 8 0 -0.784218 1.139287 0.000000 4 8 0 1.485558 0.341638 -0.000000 5 1 0 0.238225 -2.015900 -0.000000 6 1 0 -1.190591 -1.437379 0.889981 7 1 0 -1.190591 -1.437379 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6716236 8.6242687 4.9178675 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 105.8636029620 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 126 RedAO= T EigKep= 1.79D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=48407949. 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 1 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -228.564411432 A.U. after 14 cycles NFock= 14 Conv=0.19D-08 -V/T= 2.0058 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.89262 -18.85825 -10.08593 -10.01229 -0.80295 Alpha occ. eigenvalues -- -0.66145 -0.56073 -0.32992 -0.27087 -0.26111 Alpha occ. eigenvalues -- -0.22666 -0.17335 -0.15470 -0.05481 -0.03418 Alpha occ. eigenvalues -- -0.01788 Alpha virt. eigenvalues -- 0.13139 0.17721 0.17816 0.18505 0.19840 Alpha virt. eigenvalues -- 0.22015 0.22783 0.23310 0.27035 0.29943 Alpha virt. eigenvalues -- 0.30775 0.35158 0.35414 0.38721 0.39102 Alpha virt. eigenvalues -- 0.39232 0.44408 0.45266 0.45406 0.46796 Alpha virt. eigenvalues -- 0.48465 0.53787 0.56795 0.58376 0.60449 Alpha virt. eigenvalues -- 0.65315 0.70906 0.74784 0.75149 0.81125 Alpha virt. eigenvalues -- 0.83943 0.84270 0.86054 0.95974 0.98923 Alpha virt. eigenvalues -- 1.00972 1.09428 1.20368 1.20725 1.25592 Alpha virt. eigenvalues -- 1.28035 1.28065 1.29751 1.33075 1.34923 Alpha virt. eigenvalues -- 1.37518 1.38310 1.45143 1.52837 1.57510 Alpha virt. eigenvalues -- 1.59783 1.75614 1.78132 1.80209 1.81417 Alpha virt. eigenvalues -- 1.86170 1.89693 1.92360 1.97352 2.06558 Alpha virt. eigenvalues -- 2.10666 2.21055 2.23269 2.35859 2.40229 Alpha virt. eigenvalues -- 2.45978 2.50026 2.51895 2.58549 2.68378 Alpha virt. eigenvalues -- 2.74156 2.79775 2.82653 2.96807 3.00258 Alpha virt. eigenvalues -- 3.25317 3.33315 3.40061 3.46900 3.51793 Alpha virt. eigenvalues -- 3.57671 3.60205 3.62545 3.66640 3.75693 Alpha virt. eigenvalues -- 3.87557 4.05813 4.36542 4.39754 4.46283 Alpha virt. eigenvalues -- 5.22543 5.28235 5.32635 5.36359 5.58765 Alpha virt. eigenvalues -- 6.06332 6.98264 7.02681 7.04637 7.05498 Alpha virt. eigenvalues -- 7.20497 7.23957 7.25084 7.42616 7.50008 Alpha virt. eigenvalues -- 7.52865 24.01467 24.16000 50.16781 50.17146 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.069844 0.196236 -0.076955 -0.082584 0.431838 0.392010 2 C 0.196236 4.739250 0.414258 0.416790 -0.051292 -0.031001 3 O -0.076955 0.414258 8.348785 -0.105554 0.006917 -0.004265 4 O -0.082584 0.416790 -0.105554 8.524564 -0.005833 0.000794 5 H 0.431838 -0.051292 0.006917 -0.005833 0.578266 -0.037738 6 H 0.392010 -0.031001 -0.004265 0.000794 -0.037738 0.622531 7 H 0.392010 -0.031001 -0.004265 0.000794 -0.037738 -0.036306 7 1 C 0.392010 2 C -0.031001 3 O -0.004265 4 O 0.000794 5 H -0.037738 6 H -0.036306 7 H 0.622531 Mulliken charges: 1 1 C -0.322401 2 C 0.346760 3 O -0.578921 4 O -0.748970 5 H 0.115580 6 H 0.093976 7 H 0.093976 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018869 2 C 0.346760 3 O -0.578921 4 O -0.748970 Electronic spatial extent (au): = 281.7491 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1071 Y= -4.0550 Z= 0.0000 Tot= 5.1085 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0465 YY= -32.4914 ZZ= -26.4071 XY= 0.6661 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7314 YY= -0.1764 ZZ= 5.9079 XY= 0.6661 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.3867 YYY= -0.6601 ZZZ= -0.0000 XYY= 2.7716 XXY= -3.7038 XXZ= -0.0000 XZZ= -1.8595 YZZ= 0.5064 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -199.0898 YYYY= -201.2129 ZZZZ= -38.3985 XXXY= -14.3039 XXXZ= -0.0000 YYYX= -16.1320 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -66.1207 XXZZ= -36.2694 YYZZ= -37.8435 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -3.6434 N-N= 1.058636029620D+02 E-N=-7.563080708211D+02 KE= 2.272519491486D+02 Symmetry A' KE= 2.174201425211D+02 Symmetry A" KE= 9.831806627495D+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 -0.012848404 -0.000000000 0.014652582 2 6 -0.053151849 -0.000000000 0.104569041 3 8 -0.039416530 -0.000000000 -0.038725367 4 8 0.100012163 0.000000000 -0.078085457 5 1 0.000085253 0.000000000 -0.001260763 6 1 0.002659684 0.000658279 -0.000575017 7 1 0.002659684 -0.000658279 -0.000575017 ------------------------------------------------------------------- Cartesian Forces: Max 0.104569041 RMS 0.039826973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.125655802 RMS 0.030952907 Search for a local minimum. Step number 1 out of a maximum of 31 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 0.00237 0.07243 0.07243 0.16000 Eigenvalues --- 0.16000 0.16000 0.25000 0.25000 0.28519 Eigenvalues --- 0.32377 0.34813 0.34813 0.34813 0.74643 RFO step: Lambda=-5.06511385D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.822 Iteration 1 RMS(Cart)= 0.05651147 RMS(Int)= 0.01746590 Iteration 2 RMS(Cart)= 0.01561934 RMS(Int)= 0.00002085 Iteration 3 RMS(Cart)= 0.00001412 RMS(Int)= 0.00001862 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001862 ClnCor: largest displacement from symmetrization is 9.15D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01224 0.00000 -0.02995 -0.02995 2.88023 R2 2.05980 0.00034 0.00000 0.00070 0.00070 2.06050 R3 2.05980 0.00198 0.00000 0.00409 0.00409 2.06389 R4 2.05980 0.00198 0.00000 0.00409 0.00409 2.06389 R5 2.40940 -0.05350 0.00000 -0.05515 -0.05515 2.35425 R6 2.83459 -0.12566 0.00000 -0.27577 -0.27577 2.55882 A1 1.91063 0.00265 0.00000 0.01270 0.01269 1.92332 A2 1.91063 -0.00079 0.00000 -0.00427 -0.00431 1.90633 A3 1.91063 -0.00079 0.00000 -0.00427 -0.00431 1.90633 A4 1.91063 0.00014 0.00000 0.00292 0.00291 1.91354 A5 1.91063 0.00014 0.00000 0.00292 0.00291 1.91354 A6 1.91063 -0.00135 0.00000 -0.01000 -0.01006 1.90057 A7 2.09440 -0.00557 0.00000 -0.01521 -0.01521 2.07918 A8 2.09440 -0.02219 0.00000 -0.06064 -0.06064 2.03376 A9 2.09440 0.02775 0.00000 0.07585 0.07585 2.17025 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 0.00131 0.00000 0.00874 0.00872 -1.03847 D4 2.09440 0.00131 0.00000 0.00874 0.00872 2.10312 D5 1.04720 -0.00131 0.00000 -0.00874 -0.00872 1.03847 D6 -2.09440 -0.00131 0.00000 -0.00874 -0.00872 -2.10312 Item Value Threshold Converged? Maximum Force 0.125656 0.000450 NO RMS Force 0.030953 0.000300 NO Maximum Displacement 0.228911 0.001800 NO RMS Displacement 0.068325 0.001200 NO Predicted change in Energy=-2.680748D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017617 0.000000 0.032727 2 6 0 -0.008432 0.000000 1.556849 3 8 0 1.083462 0.000000 2.156702 4 8 0 -1.216299 -0.000000 2.168866 5 1 0 -1.043184 -0.000000 -0.337571 6 1 0 0.503607 0.888564 -0.330037 7 1 0 0.503607 -0.888564 -0.330037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524150 0.000000 3 O 2.392414 1.245815 0.000000 4 O 2.449475 1.354071 2.299793 0.000000 5 H 1.090371 2.158597 3.277807 2.512408 0.000000 6 H 1.092162 2.147573 2.703635 3.161034 1.783863 7 H 1.092162 2.147573 2.703635 3.161034 1.783863 6 7 6 H 0.000000 7 H 1.777128 0.000000 Stoichiometry C2H3O2(1-) Framework group CS[SG(C2HO2),X(H2)] Deg. of freedom 10 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 -0.281445 -1.329761 -0.000000 2 6 0 -0.000000 0.168178 -0.000000 3 8 0 -0.957564 0.965126 -0.000000 4 8 0 1.302366 0.538787 0.000000 5 1 0 0.654756 -1.888721 0.000000 6 1 0 -0.862251 -1.586543 0.888564 7 1 0 -0.862251 -1.586543 -0.888564 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1632944 9.7351401 5.3762888 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 110.1911685723 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 126 RedAO= T EigKep= 1.71D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385439/Gau-63808.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.995682 0.000000 -0.000000 -0.092826 Ang= -10.65 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') 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=48407949. 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) = -228.597995795 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0043 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 -0.004706276 0.000000000 -0.001073833 2 6 -0.064449972 0.000000000 0.057722322 3 8 0.002730948 0.000000000 -0.009995063 4 8 0.062109140 0.000000000 -0.041500731 5 1 0.000386953 0.000000000 -0.001349798 6 1 0.001964604 -0.000035309 -0.001901449 7 1 0.001964604 0.000035309 -0.001901449 ------------------------------------------------------------------- Cartesian Forces: Max 0.064449972 RMS 0.025083771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074160460 RMS 0.016805665 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.36D-02 DEPred=-2.68D-02 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0151D-01 Trust test= 1.25D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.07148 0.07293 0.15582 Eigenvalues --- 0.16000 0.16006 0.17653 0.25364 0.25707 Eigenvalues --- 0.30422 0.34812 0.34813 0.34814 0.82770 RFO step: Lambda=-4.08747987D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.58278. Iteration 1 RMS(Cart)= 0.03407575 RMS(Int)= 0.00688332 Iteration 2 RMS(Cart)= 0.00610455 RMS(Int)= 0.00005639 Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00005631 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005631 ClnCor: largest displacement from symmetrization is 2.47D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88023 0.00623 -0.01746 0.06710 0.04965 2.92987 R2 2.06050 0.00009 0.00041 -0.00028 0.00012 2.06063 R3 2.06389 0.00154 0.00238 0.00279 0.00517 2.06905 R4 2.06389 0.00154 0.00238 0.00279 0.00517 2.06905 R5 2.35425 -0.00242 -0.03214 0.03774 0.00560 2.35985 R6 2.55882 -0.07416 -0.16071 -0.07002 -0.23074 2.32809 A1 1.92332 0.00199 0.00740 0.00049 0.00780 1.93112 A2 1.90633 0.00124 -0.00251 0.01818 0.01556 1.92188 A3 1.90633 0.00124 -0.00251 0.01818 0.01556 1.92188 A4 1.91354 -0.00089 0.00170 -0.01245 -0.01083 1.90271 A5 1.91354 -0.00089 0.00170 -0.01245 -0.01083 1.90271 A6 1.90057 -0.00272 -0.00586 -0.01187 -0.01787 1.88270 A7 2.07918 -0.00818 -0.00887 -0.03293 -0.04179 2.03739 A8 2.03376 -0.00736 -0.03534 0.02572 -0.00962 2.02414 A9 2.17025 0.01554 0.04421 0.00721 0.05141 2.22166 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 -1.03847 0.00092 0.00508 -0.00356 0.00150 -1.03697 D4 2.10312 0.00092 0.00508 -0.00356 0.00150 2.10462 D5 1.03847 -0.00092 -0.00508 0.00356 -0.00150 1.03697 D6 -2.10312 -0.00092 -0.00508 0.00356 -0.00150 -2.10462 Item Value Threshold Converged? Maximum Force 0.074160 0.000450 NO RMS Force 0.016806 0.000300 NO Maximum Displacement 0.123847 0.001800 NO RMS Displacement 0.039418 0.001200 NO Predicted change in Energy=-1.348799D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027743 0.000000 0.043194 2 6 0 -0.039258 0.000000 1.593573 3 8 0 1.071831 0.000000 2.163596 4 8 0 -1.150762 -0.000000 2.124901 5 1 0 -1.045270 -0.000000 -0.348837 6 1 0 0.498173 0.885063 -0.329464 7 1 0 0.498173 -0.885063 -0.329464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550421 0.000000 3 O 2.388549 1.248777 0.000000 4 O 2.365307 1.231970 2.222930 0.000000 5 H 1.090436 2.187468 3.285489 2.475986 0.000000 6 H 1.094896 2.184088 2.706985 3.086459 1.779306 7 H 1.094896 2.184088 2.706985 3.086459 1.779306 6 7 6 H 0.000000 7 H 1.770126 0.000000 Stoichiometry C2H3O2(1-) Framework group CS[SG(C2HO2),X(H2)] Deg. of freedom 10 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 0.021715 -1.347644 0.000000 2 6 0 -0.000000 0.202626 -0.000000 3 8 0 -1.123051 0.748704 0.000000 4 8 0 1.099861 0.757654 -0.000000 5 1 0 1.047411 -1.717777 -0.000000 6 1 0 -0.496093 -1.731488 0.885063 7 1 0 -0.496093 -1.731488 -0.885063 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8437074 9.9834597 5.6069466 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 112.6873106946 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 126 RedAO= T EigKep= 1.89D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385439/Gau-63808.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.994412 0.000000 -0.000000 -0.105565 Ang= -12.12 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') 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=48407949. 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) = -228.605885020 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0030 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 0.001222025 -0.000000000 -0.004473102 2 6 0.013848180 0.000000000 -0.005252609 3 8 0.015229267 0.000000000 -0.000562913 4 8 -0.031559932 0.000000000 0.011333871 5 1 -0.001171656 0.000000000 -0.000941634 6 1 0.001216058 -0.000556057 -0.000051806 7 1 0.001216058 0.000556057 -0.000051806 ------------------------------------------------------------------- Cartesian Forces: Max 0.031559932 RMS 0.008738089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033361973 RMS 0.008403415 Search for a local minimum. Step number 3 out of a maximum of 31 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= -7.89D-03 DEPred=-1.35D-02 R= 5.85D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 8.4853D-01 7.4325D-01 Trust test= 5.85D-01 RLast= 2.48D-01 DXMaxT set to 7.43D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.07012 0.07136 0.15976 Eigenvalues --- 0.16000 0.16016 0.22608 0.25381 0.28789 Eigenvalues --- 0.34791 0.34813 0.34814 0.49038 0.87770 RFO step: Lambda=-1.35623531D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.19037. Iteration 1 RMS(Cart)= 0.02045847 RMS(Int)= 0.00029188 Iteration 2 RMS(Cart)= 0.00027095 RMS(Int)= 0.00001641 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001641 ClnCor: largest displacement from symmetrization is 6.83D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92987 0.00554 -0.00945 0.02264 0.01318 2.94306 R2 2.06063 0.00143 -0.00002 0.00335 0.00333 2.06395 R3 2.06905 0.00015 -0.00098 0.00183 0.00085 2.06990 R4 2.06905 0.00015 -0.00098 0.00183 0.00085 2.06990 R5 2.35985 0.01329 -0.00107 0.01058 0.00952 2.36936 R6 2.32809 0.03336 0.04393 0.00255 0.04648 2.37456 A1 1.93112 0.00117 -0.00148 0.01437 0.01286 1.94398 A2 1.92188 -0.00035 -0.00296 0.00006 -0.00294 1.91895 A3 1.92188 -0.00035 -0.00296 0.00006 -0.00294 1.91895 A4 1.90271 0.00022 0.00206 0.00237 0.00442 1.90713 A5 1.90271 0.00022 0.00206 0.00237 0.00442 1.90713 A6 1.88270 -0.00096 0.00340 -0.02005 -0.01669 1.86600 A7 2.03739 -0.00910 0.00796 -0.04041 -0.03245 2.00494 A8 2.02414 0.00061 0.00183 -0.00812 -0.00629 2.01784 A9 2.22166 0.00849 -0.00979 0.04853 0.03874 2.26040 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 -1.03697 0.00081 -0.00029 0.01232 0.01202 -1.02495 D4 2.10462 0.00081 -0.00029 0.01232 0.01202 2.11664 D5 1.03697 -0.00081 0.00029 -0.01232 -0.01202 1.02495 D6 -2.10462 -0.00081 0.00029 -0.01232 -0.01202 -2.11664 Item Value Threshold Converged? Maximum Force 0.033362 0.000450 NO RMS Force 0.008403 0.000300 NO Maximum Displacement 0.053309 0.001800 NO RMS Displacement 0.020462 0.001200 NO Predicted change in Energy=-1.315822D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031343 -0.000000 0.045712 2 6 0 -0.042151 0.000000 1.603073 3 8 0 1.091661 -0.000000 2.138348 4 8 0 -1.178972 0.000000 2.138416 5 1 0 -1.045575 0.000000 -0.359537 6 1 0 0.505763 0.880012 -0.324256 7 1 0 0.505763 -0.880012 -0.324256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557399 0.000000 3 O 2.374924 1.253814 0.000000 4 O 2.386727 1.256564 2.270633 0.000000 5 H 1.092197 2.204245 3.287431 2.501512 0.000000 6 H 1.095344 2.188430 2.679946 3.110868 1.783904 7 H 1.095344 2.188430 2.679946 3.110868 1.783904 6 7 6 H 0.000000 7 H 1.760023 0.000000 Stoichiometry C2H3O2(1-) Framework group CS[SG(C2HO2),X(H2)] Deg. of freedom 10 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 0.020630 -1.344429 -0.000000 2 6 0 0.000000 0.212833 0.000000 3 8 0 -1.144386 0.725112 0.000000 4 8 0 1.125783 0.771015 0.000000 5 1 0 1.042836 -1.729121 -0.000000 6 1 0 -0.508898 -1.725162 0.880012 7 1 0 -0.508898 -1.725162 -0.880012 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3839766 10.0497061 5.5196539 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.7597122782 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 126 RedAO= T EigKep= 1.96D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385439/Gau-63808.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.000000 0.000000 -0.002177 Ang= -0.25 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') 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=48407949. 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) = -228.606965801 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0035 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 -0.000041332 0.000000000 -0.002751619 2 6 -0.002684577 0.000000000 -0.002194752 3 8 0.000085149 0.000000000 0.002444231 4 8 0.002637839 -0.000000000 0.001845878 5 1 -0.000234149 -0.000000000 -0.000336094 6 1 0.000118535 0.000049655 0.000496178 7 1 0.000118535 -0.000049655 0.000496178 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751619 RMS 0.001320844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003928299 RMS 0.001280920 Search for a local minimum. Step number 4 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.08D-03 DEPred=-1.32D-03 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 7.82D-02 DXNew= 1.2500D+00 2.3448D-01 Trust test= 8.21D-01 RLast= 7.82D-02 DXMaxT set to 7.43D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.06892 0.06958 0.15734 Eigenvalues --- 0.16000 0.16021 0.19957 0.25998 0.31117 Eigenvalues --- 0.34771 0.34812 0.34813 0.59490 0.87487 RFO step: Lambda=-8.96819781D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.09067. Iteration 1 RMS(Cart)= 0.00614110 RMS(Int)= 0.00002628 Iteration 2 RMS(Cart)= 0.00002554 RMS(Int)= 0.00000556 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000556 ClnCor: largest displacement from symmetrization is 9.24D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94306 0.00210 -0.00120 0.00683 0.00563 2.94869 R2 2.06395 0.00034 -0.00030 0.00125 0.00095 2.06490 R3 2.06990 -0.00007 -0.00008 -0.00013 -0.00021 2.06970 R4 2.06990 -0.00007 -0.00008 -0.00013 -0.00021 2.06970 R5 2.36936 0.00112 -0.00086 0.00194 0.00108 2.37044 R6 2.37456 -0.00160 -0.00421 0.00279 -0.00143 2.37314 A1 1.94398 0.00066 -0.00117 0.00549 0.00433 1.94832 A2 1.91895 -0.00073 0.00027 -0.00506 -0.00480 1.91415 A3 1.91895 -0.00073 0.00027 -0.00506 -0.00480 1.91415 A4 1.90713 0.00019 -0.00040 0.00238 0.00198 1.90911 A5 1.90713 0.00019 -0.00040 0.00238 0.00198 1.90911 A6 1.86600 0.00043 0.00151 -0.00030 0.00120 1.86721 A7 2.00494 0.00122 0.00294 0.00132 0.00426 2.00920 A8 2.01784 0.00271 0.00057 0.00852 0.00909 2.02693 A9 2.26040 -0.00393 -0.00351 -0.00984 -0.01335 2.24705 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 -1.02495 0.00018 -0.00109 0.00320 0.00211 -1.02284 D4 2.11664 0.00018 -0.00109 0.00320 0.00211 2.11875 D5 1.02495 -0.00018 0.00109 -0.00320 -0.00211 1.02284 D6 -2.11664 -0.00018 0.00109 -0.00320 -0.00211 -2.11875 Item Value Threshold Converged? Maximum Force 0.003928 0.000450 NO RMS Force 0.001281 0.000300 NO Maximum Displacement 0.017492 0.001800 NO RMS Displacement 0.006140 0.001200 NO Predicted change in Energy=-5.462448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033120 -0.000000 0.041513 2 6 0 -0.043273 0.000000 1.601858 3 8 0 1.088996 -0.000000 2.141714 4 8 0 -1.174266 0.000000 2.147672 5 1 0 -1.046231 0.000000 -0.367876 6 1 0 0.506519 0.880317 -0.323691 7 1 0 0.506519 -0.880317 -0.323691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560378 0.000000 3 O 2.381174 1.254384 0.000000 4 O 2.395438 1.255810 2.263270 0.000000 5 H 1.092700 2.210379 3.295032 2.518804 0.000000 6 H 1.095235 2.187456 2.681876 3.115707 1.785481 7 H 1.095235 2.187456 2.681876 3.115707 1.785481 6 7 6 H 0.000000 7 H 1.760634 0.000000 Stoichiometry C2H3O2(1-) Framework group CS[SG(C2HO2),X(H2)] Deg. of freedom 10 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 0.030121 -1.350420 -0.000000 2 6 0 -0.000000 0.209668 -0.000000 3 8 0 -1.145825 0.720121 0.000000 4 8 0 1.116529 0.784490 -0.000000 5 1 0 1.053461 -1.733524 -0.000000 6 1 0 -0.499911 -1.729429 0.880317 7 1 0 -0.499911 -1.729429 -0.880317 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4528724 9.9624574 5.5093532 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.6958515701 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 126 RedAO= T EigKep= 1.97D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385439/Gau-63808.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999994 -0.000000 -0.000000 -0.003484 Ang= -0.40 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') Keep R1 ints in memory in symmetry-blocked form, NReq=48407949. 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) = -228.607022570 A.U. after 9 cycles NFock= 9 Conv=0.29D-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 0.000150542 0.000000000 -0.000696785 2 6 -0.001766326 -0.000000000 0.000410494 3 8 0.000947258 -0.000000000 0.000053298 4 8 0.000671378 -0.000000000 -0.000332981 5 1 0.000042955 -0.000000000 0.000061205 6 1 -0.000022903 -0.000019271 0.000252385 7 1 -0.000022903 0.000019271 0.000252385 ------------------------------------------------------------------- Cartesian Forces: Max 0.001766326 RMS 0.000506770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000877947 RMS 0.000317386 Search for a local minimum. Step number 5 out of a maximum of 31 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 5 DE= -5.68D-05 DEPred=-5.46D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 1.2500D+00 6.0494D-02 Trust test= 1.04D+00 RLast= 2.02D-02 DXMaxT set to 7.43D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.06856 0.06878 0.14597 Eigenvalues --- 0.15597 0.16000 0.19515 0.25480 0.33286 Eigenvalues --- 0.34781 0.34813 0.35391 0.57955 0.87435 RFO step: Lambda=-7.97307797D-06 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.02838. Iteration 1 RMS(Cart)= 0.00213903 RMS(Int)= 0.00000403 Iteration 2 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 ClnCor: largest displacement from symmetrization is 3.39D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94869 0.00013 0.00016 0.00167 0.00183 2.95052 R2 2.06490 -0.00006 0.00003 -0.00002 0.00001 2.06491 R3 2.06970 -0.00011 -0.00001 -0.00029 -0.00030 2.06940 R4 2.06970 -0.00011 -0.00001 -0.00029 -0.00030 2.06940 R5 2.37044 0.00088 0.00003 0.00159 0.00162 2.37206 R6 2.37314 -0.00075 -0.00004 -0.00208 -0.00212 2.37101 A1 1.94832 0.00007 0.00012 0.00119 0.00131 1.94963 A2 1.91415 -0.00029 -0.00014 -0.00218 -0.00232 1.91183 A3 1.91415 -0.00029 -0.00014 -0.00218 -0.00232 1.91183 A4 1.90911 0.00014 0.00006 0.00119 0.00124 1.91036 A5 1.90911 0.00014 0.00006 0.00119 0.00124 1.91036 A6 1.86721 0.00023 0.00003 0.00079 0.00082 1.86803 A7 2.00920 -0.00056 0.00012 -0.00331 -0.00319 2.00600 A8 2.02693 0.00027 0.00026 0.00167 0.00193 2.02886 A9 2.24705 0.00029 -0.00038 0.00164 0.00127 2.24832 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 -1.02284 0.00003 0.00006 0.00080 0.00085 -1.02199 D4 2.11875 0.00003 0.00006 0.00080 0.00085 2.11960 D5 1.02284 -0.00003 -0.00006 -0.00080 -0.00085 1.02199 D6 -2.11875 -0.00003 -0.00006 -0.00080 -0.00085 -2.11960 Item Value Threshold Converged? Maximum Force 0.000878 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.004759 0.001800 NO RMS Displacement 0.002140 0.001200 NO Predicted change in Energy=-4.029856D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033883 -0.000000 0.040807 2 6 0 -0.044694 0.000000 1.602119 3 8 0 1.089844 -0.000000 2.139196 4 8 0 -1.173851 0.000000 2.149151 5 1 0 -1.046288 0.000000 -0.370334 6 1 0 0.507008 0.880457 -0.321719 7 1 0 0.507008 -0.880457 -0.321719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561349 0.000000 3 O 2.380336 1.255241 0.000000 4 O 2.396798 1.254687 2.263717 0.000000 5 H 1.092703 2.212184 3.295573 2.522713 0.000000 6 H 1.095077 2.186489 2.677874 3.115396 1.786140 7 H 1.095077 2.186489 2.677874 3.115396 1.786140 6 7 6 H 0.000000 7 H 1.760915 0.000000 Stoichiometry C2H3O2(1-) Framework group CS[SG(C2HO2),X(H2)] Deg. of freedom 10 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 0.039430 -1.350577 0.000000 2 6 0 -0.000000 0.210274 -0.000000 3 8 0 -1.151232 0.710569 0.000000 4 8 0 1.110971 0.793355 -0.000000 5 1 0 1.064540 -1.728931 -0.000000 6 1 0 -0.489516 -1.730319 0.880457 7 1 0 -0.489516 -1.730319 -0.880457 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4498966 9.9615352 5.5084425 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.6901623235 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 126 RedAO= T EigKep= 1.98D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385439/Gau-63808.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999994 0.000000 0.000000 -0.003593 Ang= -0.41 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') Keep R1 ints in memory in symmetry-blocked form, NReq=48407949. 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) = -228.607026799 A.U. after 8 cycles NFock= 8 Conv=0.64D-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 0.000103473 -0.000000000 -0.000119446 2 6 -0.000018525 -0.000000000 -0.000186169 3 8 0.000110756 -0.000000000 0.000033585 4 8 -0.000102693 0.000000000 0.000060243 5 1 0.000029016 -0.000000000 0.000043479 6 1 -0.000061014 -0.000010355 0.000084153 7 1 -0.000061014 0.000010355 0.000084153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186169 RMS 0.000073063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118758 RMS 0.000058728 Search for a local minimum. Step number 6 out of a maximum of 31 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= -4.23D-06 DEPred=-4.03D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.73D-03 DXNew= 1.2500D+00 2.0202D-02 Trust test= 1.05D+00 RLast= 6.73D-03 DXMaxT set to 7.43D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.06878 0.07232 0.12403 Eigenvalues --- 0.15831 0.16000 0.20630 0.25294 0.33193 Eigenvalues --- 0.34738 0.34813 0.35386 0.59411 0.85638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-3.16954959D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06679 -0.06679 Iteration 1 RMS(Cart)= 0.00037792 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 8.41D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95052 -0.00009 0.00012 -0.00044 -0.00032 2.95020 R2 2.06491 -0.00004 0.00000 -0.00013 -0.00013 2.06478 R3 2.06940 -0.00007 -0.00002 -0.00020 -0.00022 2.06918 R4 2.06940 -0.00007 -0.00002 -0.00020 -0.00022 2.06918 R5 2.37206 0.00011 0.00011 0.00008 0.00018 2.37225 R6 2.37101 0.00012 -0.00014 0.00031 0.00016 2.37118 A1 1.94963 -0.00002 0.00009 -0.00026 -0.00018 1.94945 A2 1.91183 -0.00007 -0.00015 -0.00040 -0.00055 1.91128 A3 1.91183 -0.00007 -0.00015 -0.00040 -0.00055 1.91128 A4 1.91036 0.00004 0.00008 0.00013 0.00021 1.91057 A5 1.91036 0.00004 0.00008 0.00013 0.00021 1.91057 A6 1.86803 0.00010 0.00005 0.00085 0.00090 1.86893 A7 2.00600 -0.00003 -0.00021 0.00009 -0.00012 2.00589 A8 2.02886 0.00003 0.00013 0.00011 0.00023 2.02909 A9 2.24832 0.00001 0.00008 -0.00020 -0.00012 2.24820 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 -1.02199 -0.00002 0.00006 -0.00028 -0.00022 -1.02221 D4 2.11960 -0.00002 0.00006 -0.00028 -0.00022 2.11938 D5 1.02199 0.00002 -0.00006 0.00028 0.00022 1.02221 D6 -2.11960 0.00002 -0.00006 0.00028 0.00022 -2.11938 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000895 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-1.584764D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5613 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0951 -DE/DX = -0.0001 ! ! R4 R(1,7) 1.0951 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.2552 -DE/DX = 0.0001 ! ! R6 R(2,4) 1.2547 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 111.7055 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.5399 -DE/DX = -0.0001 ! ! A3 A(2,1,7) 109.5399 -DE/DX = -0.0001 ! ! A4 A(5,1,6) 109.4553 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4553 -DE/DX = 0.0 ! ! A6 A(6,1,7) 107.0303 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 114.9356 -DE/DX = 0.0 ! ! A8 A(1,2,4) 116.2451 -DE/DX = 0.0 ! ! A9 A(3,2,4) 128.8193 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -58.5557 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 121.4443 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 58.5557 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -121.4443 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033883 -0.000000 0.040807 2 6 0 -0.044694 0.000000 1.602119 3 8 0 1.089844 -0.000000 2.139196 4 8 0 -1.173851 0.000000 2.149151 5 1 0 -1.046288 0.000000 -0.370334 6 1 0 0.507008 0.880457 -0.321719 7 1 0 0.507008 -0.880457 -0.321719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561349 0.000000 3 O 2.380336 1.255241 0.000000 4 O 2.396798 1.254687 2.263717 0.000000 5 H 1.092703 2.212184 3.295573 2.522713 0.000000 6 H 1.095077 2.186489 2.677874 3.115396 1.786140 7 H 1.095077 2.186489 2.677874 3.115396 1.786140 6 7 6 H 0.000000 7 H 1.760915 0.000000 Stoichiometry C2H3O2(1-) Framework group CS[SG(C2HO2),X(H2)] Deg. of freedom 10 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 0.039430 -1.350577 0.000000 2 6 0 0.000000 0.210274 -0.000000 3 8 0 -1.151232 0.710569 0.000000 4 8 0 1.110971 0.793355 -0.000000 5 1 0 1.064540 -1.728931 -0.000000 6 1 0 -0.489516 -1.730319 0.880457 7 1 0 -0.489516 -1.730319 -0.880457 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4498966 9.9615352 5.5084425 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.86321 -18.86154 -10.05840 -9.98658 -0.82293 Alpha occ. eigenvalues -- -0.73775 -0.53402 -0.30606 -0.25147 -0.24297 Alpha occ. eigenvalues -- -0.22919 -0.19300 -0.16735 -0.05412 -0.04178 Alpha occ. eigenvalues -- -0.03489 Alpha virt. eigenvalues -- 0.13906 0.18396 0.18587 0.18764 0.21909 Alpha virt. eigenvalues -- 0.22526 0.22903 0.24451 0.27525 0.30959 Alpha virt. eigenvalues -- 0.31903 0.36001 0.37701 0.39489 0.39929 Alpha virt. eigenvalues -- 0.40636 0.44188 0.45481 0.46300 0.48704 Alpha virt. eigenvalues -- 0.49476 0.58010 0.59974 0.62883 0.66030 Alpha virt. eigenvalues -- 0.67430 0.72449 0.76489 0.79821 0.82880 Alpha virt. eigenvalues -- 0.84887 0.85518 0.89161 0.95901 1.00087 Alpha virt. eigenvalues -- 1.04358 1.07722 1.20480 1.23825 1.24510 Alpha virt. eigenvalues -- 1.25321 1.26167 1.32779 1.34502 1.36271 Alpha virt. eigenvalues -- 1.37868 1.38565 1.46517 1.54289 1.61976 Alpha virt. eigenvalues -- 1.69493 1.75495 1.77034 1.84001 1.87557 Alpha virt. eigenvalues -- 1.88773 1.91904 1.98843 2.02316 2.12269 Alpha virt. eigenvalues -- 2.19882 2.28250 2.31765 2.39172 2.44172 Alpha virt. eigenvalues -- 2.50096 2.55110 2.62991 2.68839 2.73506 Alpha virt. eigenvalues -- 2.82411 2.84601 2.89511 3.01037 3.05830 Alpha virt. eigenvalues -- 3.24308 3.35401 3.44653 3.50489 3.54362 Alpha virt. eigenvalues -- 3.58590 3.61328 3.65516 3.70415 3.75081 Alpha virt. eigenvalues -- 3.95461 4.06086 4.37201 4.40657 4.47136 Alpha virt. eigenvalues -- 5.25869 5.28587 5.37867 5.44056 5.95674 Alpha virt. eigenvalues -- 6.29353 6.99568 7.04870 7.07576 7.09528 Alpha virt. eigenvalues -- 7.25266 7.34107 7.34605 7.45304 7.45489 Alpha virt. eigenvalues -- 7.55849 24.13636 24.30426 50.18939 50.23935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.134531 0.248071 -0.115643 -0.097304 0.404824 0.403221 2 C 0.248071 4.547816 0.440542 0.427447 -0.022476 -0.036487 3 O -0.115643 0.440542 8.423994 -0.099425 0.012477 -0.009043 4 O -0.097304 0.427447 -0.099425 8.433703 -0.017077 0.005029 5 H 0.404824 -0.022476 0.012477 -0.017077 0.625598 -0.043282 6 H 0.403221 -0.036487 -0.009043 0.005029 -0.043282 0.631743 7 H 0.403221 -0.036487 -0.009043 0.005029 -0.043282 -0.034875 7 1 C 0.403221 2 C -0.036487 3 O -0.009043 4 O 0.005029 5 H -0.043282 6 H -0.034875 7 H 0.631743 Mulliken charges: 1 1 C -0.380920 2 C 0.431575 3 O -0.643859 4 O -0.657402 5 H 0.083217 6 H 0.083695 7 H 0.083695 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.130313 2 C 0.431575 3 O -0.643859 4 O -0.657402 Electronic spatial extent (au): = 259.8659 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1221 Y= -3.7377 Z= -0.0000 Tot= 3.7397 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2137 YY= -33.2030 ZZ= -25.9725 XY= -0.1408 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4173 YY= -1.4066 ZZ= 5.8239 XY= -0.1408 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0511 YYY= 4.6917 ZZZ= -0.0000 XYY= -0.4752 XXY= -5.6480 XXZ= 0.0000 XZZ= -0.4448 YZZ= 0.9416 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -156.8374 YYYY= -215.2620 ZZZZ= -36.9437 XXXY= -1.0305 XXXZ= -0.0000 YYYX= -0.0769 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -61.1327 XXZZ= -30.5761 YYZZ= -38.6081 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.8365 N-N= 1.116901623235D+02 E-N=-7.685337253099D+02 KE= 2.277961902161D+02 Symmetry A' KE= 2.179009502938D+02 Symmetry A" KE= 9.895239922295D+00 B after Tr= -0.025203 0.000000 0.045026 Rot= 1.000000 -0.000000 -0.000352 -0.000000 Ang= -0.04 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 O,2,B3,1,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 Variables: B1=1.56134913 B2=1.25524098 B3=1.25468685 B4=1.09270319 B5=1.09507709 B6=1.09507709 A1=114.93559421 A2=116.24513173 A3=111.70551394 A4=109.53988226 A5=109.53988226 D1=180. D2=180. D3=-58.55571518 D4=58.55571518 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H3O2(1-)\ESSELMAN\06- Jun-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H3O2(-1) acetate\\-1,1\ C,-0.0338831938,0.,0.0408068897\C,-0.0446943033,0.,1.6021185926\O,1.08 98443357,0.,2.1391958722\O,-1.1738507205,0.,2.1491513764\H,-1.04628787 69,0.,-0.3703342349\H,0.5070080214,0.8804574537,-0.321719248\H,0.50700 80214,-0.8804574537,-0.321719248\\Version=ES64L-G16RevC.01\State=1-A'\ HF=-228.6070268\RMSD=6.355e-09\RMSF=7.306e-05\Dipole=-0.0006993,0.,-1. 4713249\Quadrupole=-3.2885458,4.3299201,-1.0413743,0.,0.0324616,0.\PG= CS [SG(C2H1O2),X(H2)]\\@ The archive entry for this job was punched. IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 3 minutes 49.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 17.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 6 08:21:50 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-1704971/385439/Gau-63808.chk" ------------------ C2H3O2(-1) acetate ------------------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0338831938,0.,0.0408068897 C,0,-0.0446943033,0.,1.6021185926 O,0,1.0898443357,0.,2.1391958722 O,0,-1.1738507205,0.,2.1491513764 H,0,-1.0462878769,0.,-0.3703342349 H,0,0.5070080214,0.8804574537,-0.321719248 H,0,0.5070080214,-0.8804574537,-0.321719248 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5613 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0927 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0951 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.0951 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2552 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.2547 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 111.7055 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 109.5399 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 109.5399 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 109.4553 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 109.4553 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 107.0303 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.9356 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 116.2451 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 128.8193 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -58.5557 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 121.4443 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 58.5557 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,4) -121.4443 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 -0.033883 -0.000000 0.040807 2 6 0 -0.044694 0.000000 1.602119 3 8 0 1.089844 -0.000000 2.139196 4 8 0 -1.173851 0.000000 2.149151 5 1 0 -1.046288 0.000000 -0.370334 6 1 0 0.507008 0.880457 -0.321719 7 1 0 0.507008 -0.880457 -0.321719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561349 0.000000 3 O 2.380336 1.255241 0.000000 4 O 2.396798 1.254687 2.263717 0.000000 5 H 1.092703 2.212184 3.295573 2.522713 0.000000 6 H 1.095077 2.186489 2.677874 3.115396 1.786140 7 H 1.095077 2.186489 2.677874 3.115396 1.786140 6 7 6 H 0.000000 7 H 1.760915 0.000000 Stoichiometry C2H3O2(1-) Framework group CS[SG(C2HO2),X(H2)] Deg. of freedom 10 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 0.039430 -1.350577 0.000000 2 6 0 0.000000 0.210274 -0.000000 3 8 0 -1.151232 0.710569 0.000000 4 8 0 1.110971 0.793355 -0.000000 5 1 0 1.064540 -1.728931 -0.000000 6 1 0 -0.489516 -1.730319 0.880457 7 1 0 -0.489516 -1.730319 -0.880457 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4498966 9.9615352 5.5084425 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.6901623235 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 126 RedAO= T EigKep= 1.98D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385439/Gau-63808.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') Keep R1 ints in memory in symmetry-blocked form, NReq=48407949. 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) = -228.607026799 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.32235608D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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=1111111 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=48411262. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 8.38D-15 4.76D-09 XBig12= 4.33D+01 4.40D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 8.38D-15 4.76D-09 XBig12= 2.51D+01 1.68D+00. 21 vectors produced by pass 2 Test12= 8.38D-15 4.76D-09 XBig12= 2.79D-01 1.67D-01. 21 vectors produced by pass 3 Test12= 8.38D-15 4.76D-09 XBig12= 9.65D-04 9.06D-03. 21 vectors produced by pass 4 Test12= 8.38D-15 4.76D-09 XBig12= 3.01D-06 5.46D-04. 18 vectors produced by pass 5 Test12= 8.38D-15 4.76D-09 XBig12= 7.52D-09 1.53D-05. 9 vectors produced by pass 6 Test12= 8.38D-15 4.76D-09 XBig12= 1.19D-11 6.99D-07. 3 vectors produced by pass 7 Test12= 8.38D-15 4.76D-09 XBig12= 1.78D-14 4.02D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 135 with 21 vectors. Isotropic polarizability for W= 0.000000 43.79 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.86321 -18.86154 -10.05840 -9.98658 -0.82293 Alpha occ. eigenvalues -- -0.73775 -0.53402 -0.30606 -0.25147 -0.24297 Alpha occ. eigenvalues -- -0.22919 -0.19300 -0.16735 -0.05412 -0.04178 Alpha occ. eigenvalues -- -0.03489 Alpha virt. eigenvalues -- 0.13906 0.18396 0.18587 0.18764 0.21909 Alpha virt. eigenvalues -- 0.22526 0.22903 0.24451 0.27525 0.30959 Alpha virt. eigenvalues -- 0.31903 0.36001 0.37701 0.39489 0.39929 Alpha virt. eigenvalues -- 0.40636 0.44188 0.45481 0.46300 0.48704 Alpha virt. eigenvalues -- 0.49476 0.58010 0.59974 0.62883 0.66030 Alpha virt. eigenvalues -- 0.67430 0.72449 0.76489 0.79821 0.82880 Alpha virt. eigenvalues -- 0.84887 0.85518 0.89161 0.95901 1.00087 Alpha virt. eigenvalues -- 1.04358 1.07722 1.20480 1.23825 1.24510 Alpha virt. eigenvalues -- 1.25321 1.26167 1.32779 1.34502 1.36271 Alpha virt. eigenvalues -- 1.37868 1.38565 1.46517 1.54289 1.61976 Alpha virt. eigenvalues -- 1.69493 1.75495 1.77034 1.84001 1.87557 Alpha virt. eigenvalues -- 1.88773 1.91904 1.98843 2.02316 2.12269 Alpha virt. eigenvalues -- 2.19882 2.28250 2.31765 2.39172 2.44172 Alpha virt. eigenvalues -- 2.50096 2.55110 2.62991 2.68839 2.73506 Alpha virt. eigenvalues -- 2.82411 2.84601 2.89511 3.01037 3.05830 Alpha virt. eigenvalues -- 3.24308 3.35401 3.44653 3.50489 3.54362 Alpha virt. eigenvalues -- 3.58590 3.61328 3.65516 3.70415 3.75081 Alpha virt. eigenvalues -- 3.95461 4.06086 4.37201 4.40657 4.47136 Alpha virt. eigenvalues -- 5.25869 5.28587 5.37867 5.44056 5.95674 Alpha virt. eigenvalues -- 6.29353 6.99568 7.04870 7.07576 7.09528 Alpha virt. eigenvalues -- 7.25266 7.34107 7.34605 7.45304 7.45489 Alpha virt. eigenvalues -- 7.55849 24.13636 24.30426 50.18939 50.23935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.134531 0.248071 -0.115643 -0.097304 0.404824 0.403221 2 C 0.248071 4.547816 0.440542 0.427447 -0.022476 -0.036487 3 O -0.115643 0.440542 8.423994 -0.099425 0.012477 -0.009043 4 O -0.097304 0.427447 -0.099425 8.433703 -0.017077 0.005029 5 H 0.404824 -0.022476 0.012477 -0.017077 0.625598 -0.043282 6 H 0.403221 -0.036487 -0.009043 0.005029 -0.043282 0.631743 7 H 0.403221 -0.036487 -0.009043 0.005029 -0.043282 -0.034875 7 1 C 0.403221 2 C -0.036487 3 O -0.009043 4 O 0.005029 5 H -0.043282 6 H -0.034875 7 H 0.631743 Mulliken charges: 1 1 C -0.380920 2 C 0.431575 3 O -0.643859 4 O -0.657402 5 H 0.083217 6 H 0.083695 7 H 0.083695 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.130313 2 C 0.431575 3 O -0.643859 4 O -0.657402 APT charges: 1 1 C -0.058374 2 C 1.291230 3 O -1.038213 4 O -1.034386 5 H -0.059001 6 H -0.050628 7 H -0.050628 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.218631 2 C 1.291230 3 O -1.038213 4 O -1.034386 Electronic spatial extent (au): = 259.8659 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1221 Y= -3.7377 Z= -0.0000 Tot= 3.7397 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2137 YY= -33.2030 ZZ= -25.9725 XY= -0.1408 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4173 YY= -1.4066 ZZ= 5.8239 XY= -0.1408 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0511 YYY= 4.6917 ZZZ= -0.0000 XYY= -0.4752 XXY= -5.6480 XXZ= -0.0000 XZZ= -0.4448 YZZ= 0.9416 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -156.8373 YYYY= -215.2620 ZZZZ= -36.9437 XXXY= -1.0305 XXXZ= -0.0000 YYYX= -0.0769 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -61.1327 XXZZ= -30.5761 YYZZ= -38.6081 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8365 N-N= 1.116901623235D+02 E-N=-7.685337273794D+02 KE= 2.277961909083D+02 Symmetry A' KE= 2.179009508013D+02 Symmetry A" KE= 9.895240107046D+00 Exact polarizability: 47.436 0.617 52.283 -0.000 0.000 31.659 Approx polarizability: 69.166 1.394 60.638 0.000 0.000 42.587 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 --- -8.6622 -3.2223 -0.0002 0.0005 0.0009 7.1607 Low frequencies --- 25.9491 434.8435 615.0494 Diagonal vibrational polarizability: 7.6034434 7.5662877 4.1740916 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 -- 25.0863 434.8433 615.0494 Red. masses -- 1.0842 3.0414 5.6429 Frc consts -- 0.0004 0.3388 1.2577 IR Inten -- 0.0826 1.7463 5.1498 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.19 -0.01 -0.00 0.01 0.44 0.00 2 6 -0.00 0.00 0.01 -0.15 -0.01 -0.00 -0.01 0.06 0.00 3 8 -0.00 0.00 0.04 -0.06 0.22 0.00 -0.17 -0.22 -0.00 4 8 -0.00 -0.00 -0.05 -0.05 -0.20 0.00 0.17 -0.24 -0.00 5 1 0.00 0.00 0.53 0.37 0.51 -0.00 0.01 0.47 -0.00 6 1 -0.50 -0.05 -0.32 0.39 -0.27 0.01 -0.01 0.46 -0.00 7 1 0.50 0.05 -0.32 0.39 -0.27 -0.01 -0.01 0.46 0.00 4 5 6 A" A' A' Frequencies -- 616.6582 863.5250 995.8592 Red. masses -- 2.3262 7.8798 1.4506 Frc consts -- 0.5212 3.4619 0.8476 IR Inten -- 5.6825 61.0297 10.6546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.04 -0.00 -0.33 -0.00 -0.17 0.00 -0.00 2 6 0.00 -0.00 0.30 -0.01 0.43 0.00 0.01 -0.01 0.00 3 8 0.00 0.00 -0.11 -0.34 -0.02 -0.00 0.04 -0.05 -0.00 4 8 -0.00 0.00 -0.10 0.35 0.01 -0.00 0.04 0.05 -0.00 5 1 -0.00 -0.00 -0.34 -0.00 -0.37 0.00 0.11 0.76 0.00 6 1 0.05 -0.59 -0.19 0.04 -0.40 0.00 0.21 -0.37 0.06 7 1 -0.05 0.59 -0.19 0.04 -0.40 -0.00 0.21 -0.37 -0.06 7 8 9 A" A' A' Frequencies -- 1033.8049 1322.2888 1346.4053 Red. masses -- 1.9347 1.3557 6.5901 Frc consts -- 1.2183 1.3966 7.0387 IR Inten -- 1.9703 5.0947 319.9593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.16 0.00 -0.14 -0.00 -0.02 -0.15 0.00 2 6 -0.00 -0.00 0.23 0.00 -0.08 0.00 -0.02 0.50 -0.00 3 8 -0.00 0.00 -0.04 -0.05 0.03 -0.00 0.25 -0.16 0.00 4 8 -0.00 -0.00 -0.05 0.04 0.03 -0.00 -0.24 -0.18 0.00 5 1 -0.00 -0.00 0.32 0.21 0.51 0.00 0.16 0.34 -0.00 6 1 0.05 0.62 0.15 -0.10 0.53 0.20 0.02 0.39 0.24 7 1 -0.05 -0.62 0.15 -0.10 0.53 -0.20 0.02 0.39 -0.24 10 11 12 A' A" A' Frequencies -- 1462.6715 1476.2101 1637.5483 Red. masses -- 1.0746 1.0528 9.5954 Frc consts -- 1.3545 1.3517 15.1601 IR Inten -- 25.1466 2.8314 655.3833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.00 -0.00 0.00 -0.06 -0.04 -0.00 0.00 2 6 0.03 -0.01 0.00 -0.00 0.00 -0.02 0.75 0.04 -0.00 3 8 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.26 0.10 0.00 4 8 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.26 -0.12 0.00 5 1 -0.16 -0.33 -0.00 -0.00 -0.00 0.74 0.13 0.35 0.00 6 1 0.52 0.13 0.38 0.37 -0.29 0.06 -0.13 -0.17 -0.15 7 1 0.52 0.13 -0.38 -0.37 0.29 0.06 -0.13 -0.17 0.15 13 14 15 A' A" A' Frequencies -- 2996.8995 3053.4546 3071.4068 Red. masses -- 1.0322 1.1001 1.1034 Frc consts -- 5.4619 6.0431 6.1328 IR Inten -- 50.5724 54.0627 66.5740 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.00 0.00 -0.00 -0.09 -0.09 0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 3 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 5 1 0.48 -0.16 -0.00 -0.00 0.00 -0.02 0.81 -0.29 -0.00 6 1 -0.29 -0.19 0.50 -0.35 -0.24 0.56 0.16 0.12 -0.29 7 1 -0.29 -0.19 -0.50 0.35 0.24 0.56 0.16 0.12 0.29 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 59.01330 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 157.620743 181.170990 327.631851 X 0.035537 0.999368 0.000000 Y 0.999368 -0.035537 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.54951 0.47808 0.26436 Rotational constants (GHZ): 11.44990 9.96154 5.50844 Zero-point vibrational energy 125319.1 (Joules/Mol) 29.95198 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 36.09 625.64 884.92 887.23 1242.42 (Kelvin) 1432.82 1487.41 1902.48 1937.18 2104.46 2123.94 2356.07 4311.87 4393.24 4419.07 Zero-point correction= 0.047732 (Hartree/Particle) Thermal correction to Energy= 0.052197 Thermal correction to Enthalpy= 0.053141 Thermal correction to Gibbs Free Energy= 0.019792 Sum of electronic and zero-point Energies= -228.559295 Sum of electronic and thermal Energies= -228.554830 Sum of electronic and thermal Enthalpies= -228.553885 Sum of electronic and thermal Free Energies= -228.587235 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 32.754 13.090 70.190 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.146 Rotational 0.889 2.981 23.752 Vibrational 30.977 7.128 8.293 Vibration 1 0.593 1.985 6.184 Vibration 2 0.795 1.394 0.843 Vibration 3 0.975 1.000 0.424 Vibration 4 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.787814D-09 -9.103576 -20.961759 Total V=0 0.710191D+13 12.851375 29.591385 Vib (Bot) 0.127690D-20 -20.893845 -48.109855 Vib (Bot) 1 0.825541D+01 0.916739 2.110869 Vib (Bot) 2 0.399174D+00 -0.398838 -0.918358 Vib (Bot) 3 0.239012D+00 -0.621581 -1.431244 Vib (Bot) 4 0.237986D+00 -0.623449 -1.435544 Vib (V=0) 0.115108D+02 1.061107 2.443288 Vib (V=0) 1 0.877054D+01 0.943026 2.171398 Vib (V=0) 2 0.113980D+01 0.056827 0.130850 Vib (V=0) 3 0.105419D+01 0.022919 0.052773 Vib (V=0) 4 0.105375D+01 0.022737 0.052354 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.178188D+08 7.250879 16.695765 Rotational 0.346250D+05 4.539390 10.452331 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103479 -0.000000000 -0.000119460 2 6 -0.000018521 0.000000000 -0.000186153 3 8 0.000110767 0.000000000 0.000033587 4 8 -0.000102708 0.000000000 0.000060245 5 1 0.000029005 0.000000000 0.000043475 6 1 -0.000061012 -0.000010353 0.000084152 7 1 -0.000061012 0.000010353 0.000084152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186153 RMS 0.000073064 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000118772 RMS 0.000058728 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 --- 0.00001 0.05350 0.05727 0.07783 0.10878 Eigenvalues --- 0.11899 0.13034 0.18028 0.22450 0.32162 Eigenvalues --- 0.32439 0.33126 0.33755 0.53610 0.72430 Angle between quadratic step and forces= 36.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041232 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 1.25D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95052 -0.00009 0.00000 -0.00040 -0.00040 2.95013 R2 2.06491 -0.00004 0.00000 -0.00013 -0.00013 2.06478 R3 2.06940 -0.00007 0.00000 -0.00026 -0.00026 2.06914 R4 2.06940 -0.00007 0.00000 -0.00026 -0.00026 2.06914 R5 2.37206 0.00011 0.00000 0.00022 0.00022 2.37228 R6 2.37101 0.00012 0.00000 0.00019 0.00019 2.37120 A1 1.94963 -0.00002 0.00000 -0.00029 -0.00029 1.94934 A2 1.91183 -0.00007 0.00000 -0.00055 -0.00055 1.91128 A3 1.91183 -0.00007 0.00000 -0.00055 -0.00055 1.91128 A4 1.91036 0.00004 0.00000 0.00020 0.00020 1.91056 A5 1.91036 0.00004 0.00000 0.00020 0.00020 1.91056 A6 1.86803 0.00010 0.00000 0.00105 0.00105 1.86908 A7 2.00600 -0.00003 0.00000 -0.00014 -0.00014 2.00586 A8 2.02886 0.00003 0.00000 0.00024 0.00024 2.02910 A9 2.24832 0.00001 0.00000 -0.00010 -0.00010 2.24822 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 -1.02199 -0.00002 0.00000 -0.00031 -0.00031 -1.02230 D4 2.11960 -0.00002 0.00000 -0.00031 -0.00031 2.11929 D5 1.02199 0.00002 0.00000 0.00031 0.00031 1.02230 D6 -2.11960 0.00002 0.00000 0.00031 0.00031 -2.11929 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000939 0.001800 YES RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-1.799993D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5613 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0951 -DE/DX = -0.0001 ! ! R4 R(1,7) 1.0951 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.2552 -DE/DX = 0.0001 ! ! R6 R(2,4) 1.2547 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 111.7055 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.5399 -DE/DX = -0.0001 ! ! A3 A(2,1,7) 109.5399 -DE/DX = -0.0001 ! ! A4 A(5,1,6) 109.4553 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4553 -DE/DX = 0.0 ! ! A6 A(6,1,7) 107.0303 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 114.9356 -DE/DX = 0.0 ! ! A8 A(1,2,4) 116.2451 -DE/DX = 0.0 ! ! A9 A(3,2,4) 128.8193 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -58.5557 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 121.4443 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 58.5557 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -121.4443 -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 0.147133D+01 0.373974D+01 0.124744D+02 x -0.699127D-03 -0.177700D-02 -0.592744D-02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.147132D+01 -0.373973D+01 -0.124744D+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 0.437929D+02 0.648943D+01 0.722047D+01 aniso 0.187083D+02 0.277229D+01 0.308459D+01 xx 0.474811D+02 0.703597D+01 0.782857D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.316594D+02 0.469144D+01 0.521993D+01 zx -0.771169D+00 -0.114275D+00 -0.127149D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.522381D+02 0.774088D+01 0.861290D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.06406659 0.00000000 -0.07708341 6 -0.08589859 0.00000000 -3.02752488 8 2.05758622 0.00000000 -4.04347248 8 -2.22018593 -0.00000000 -4.06025300 1 -1.97686477 -0.00000000 0.70076970 1 0.95839508 -1.66382345 0.60750594 1 0.95839508 1.66382345 0.60750594 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.147133D+01 0.373974D+01 0.124744D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.147133D+01 0.373974D+01 0.124744D+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 0.437929D+02 0.648943D+01 0.722047D+01 aniso 0.187083D+02 0.277229D+01 0.308459D+01 xx 0.474818D+02 0.703608D+01 0.782869D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.316594D+02 0.469144D+01 0.521993D+01 zx 0.773429D+00 0.114610D+00 0.127521D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.522373D+02 0.774078D+01 0.861278D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H3O2(1-)\ESSELMAN\06- Jun-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C2H3O2(-1) acetate\\-1,1\C,-0.0338831938,0.,0.0408068 897\C,-0.0446943033,0.,1.6021185926\O,1.0898443357,0.,2.1391958722\O,- 1.1738507205,0.,2.1491513764\H,-1.0462878769,0.,-0.3703342349\H,0.5070 080214,0.8804574537,-0.321719248\H,0.5070080214,-0.8804574537,-0.32171 9248\\Version=ES64L-G16RevC.01\State=1-A'\HF=-228.6070268\RMSD=1.223e- 09\RMSF=7.306e-05\ZeroPoint=0.0477315\Thermal=0.0521972\ETot=-228.5548 296\HTot=-228.5538854\GTot=-228.587235\Dipole=-0.0006991,0.,-1.4713249 \DipoleDeriv=0.1880956,0.,0.0598685,0.,0.1992212,0.,0.0270582,0.,-0.56 24382,2.1724247,0.,0.008855,0.,0.0382742,0.,-0.0084957,0.,1.6629907,-1 .5806013,0.,-0.3433293,0.,-0.5189647,0.,-0.5002556,0.,-1.0150729,-1.57 62995,0.,0.3324365,0.,-0.5226419,0.,0.5115793,0.,-1.0042159,-0.1728285 ,0.,-0.1689845,0.,0.0504956,0.,-0.0805391,0.,-0.0546691,-0.0153955,-0. 0998724,0.0555769,-0.1048177,-0.1231921,0.13327,0.0253264,0.0381262,-0 .0132973,-0.0153955,0.0998724,0.0555769,0.1048177,-0.1231921,-0.13327, 0.0253264,-0.0381262,-0.0132973\Polar=47.4810619,0.,31.6594177,-0.7711 689,0.,52.238081\Quadrupole=-3.2885458,4.3299195,-1.0413737,0.,0.03246 15,0.\PG=CS [SG(C2H1O2),X(H2)]\NImag=0\\0.57204777,0.,0.51120721,0.012 13687,0.,0.38919393,-0.05945428,0.,0.00117284,0.86837139,0.,-0.0849963 8,0.,0.,0.24132348,-0.00176541,0.,-0.10776182,-0.00358806,0.,0.5107264 8,-0.01477799,0.,-0.02491584,-0.39740188,0.,-0.16643082,0.52044487,0., 0.01789876,0.,0.,-0.07837681,0.,0.,0.02842624,-0.04214021,0.,-0.034859 14,-0.15695753,0.,-0.19214200,0.19925543,0.,0.19349532,-0.01448768,0., 0.02316302,-0.39647135,0.,0.16829928,-0.11344549,0.,0.00461416,0.51817 223,0.,0.02351243,0.,0.,-0.07679232,0.,0.,0.02715336,0.,0.,0.02612777, 0.03977608,0.,-0.03475812,0.15867337,0.,-0.19695168,-0.00247124,0.,0.0 4238423,-0.20240841,0.,0.19901473,-0.26893270,0.,-0.08792877,-0.006776 56,0.,0.00390182,0.00301358,0.,-0.00275482,0.00435813,0.,0.00100211,0. 29380570,0.,-0.04870611,0.,0.,-0.00218311,0.,0.,0.00248652,0.,0.,-0.00 019125,0.,0.,0.04646592,-0.08424009,0.,-0.07708241,-0.03124225,0.,-0.0 0193993,-0.00312904,0.,-0.01169764,0.00293085,0.,0.00268523,0.09574650 ,0.,0.08188894,-0.10719756,-0.10391836,0.03818594,-0.00413366,-0.00022 778,-0.00020841,0.00108346,0.00039274,-0.00100851,0.00093708,0.0010274 5,0.00271405,-0.01273407,-0.02432929,0.00996701,0.11362770,-0.10143405 ,-0.20945795,0.06699233,-0.00250063,0.00051257,-0.00318825,0.00241664, 0.00120597,0.00074785,0.00089413,0.00009500,0.00089862,0.00034463,0.00 106401,-0.00135382,0.11366726,0.22850701,0.03811638,0.07170038,-0.0673 6622,0.01597081,0.02886898,-0.00596553,-0.00115424,-0.00417006,0.00140 961,0.00170055,-0.00442927,-0.00618719,-0.00498342,-0.01047529,0.00307 291,-0.04380616,-0.07279574,0.07207113,-0.10719756,0.10391836,0.038185 94,-0.00413366,0.00022778,-0.00020841,0.00108346,-0.00039274,-0.001008 51,0.00093708,-0.00102745,0.00271405,-0.01273407,0.02432929,0.00996701 ,0.00841706,-0.01338799,-0.00584393,0.11362770,0.10143405,-0.20945795, -0.06699233,0.00250063,0.00051257,0.00318825,-0.00241664,0.00120597,-0 .00074785,-0.00089413,0.00009500,-0.00089862,-0.00034463,0.00106401,0. 00135382,0.01338799,-0.02192660,-0.00869901,-0.11366726,0.22850701,0.0 3811638,-0.07170038,-0.06736622,0.01597081,-0.02886898,-0.00596553,-0. 00115424,0.00417006,0.00140961,0.00170055,0.00442927,-0.00618719,-0.00 498342,0.01047529,0.00307291,-0.00584393,0.00869901,0.00296529,-0.0438 0616,0.07279574,0.07207113\\-0.00010348,0.,0.00011946,0.00001852,0.,0. 00018615,-0.00011077,0.,-0.00003359,0.00010271,0.,-0.00006025,-0.00002 901,0.,-0.00004348,0.00006101,0.00001035,-0.00008415,0.00006101,-0.000 01035,-0.00008415\\\@ The archive entry for this job was punched. ... IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 0 days 0 hours 2 minutes 42.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.9 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 6 08:22:01 2026.