Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379132/Gau-6510.inp" -scrdir="/scratch/webmo-13362/379132/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6511. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 21-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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 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): 10.6716235 8.6242686 4.9178674 Standard basis: 6-31G(d) (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 105.8636024959 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= 66 RedAO= T EigKep= 8.89D-03 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=3765246. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -228.451640627 A.U. after 16 cycles NFock= 16 Conv=0.53D-08 -V/T= 2.0101 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.87157 -18.83244 -10.05856 -10.00566 -0.75530 Alpha occ. eigenvalues -- -0.61128 -0.53455 -0.29443 -0.24766 -0.23687 Alpha occ. eigenvalues -- -0.18153 -0.12649 -0.11122 -0.00597 0.01869 Alpha occ. eigenvalues -- 0.03488 Alpha virt. eigenvalues -- 0.24052 0.27996 0.32801 0.35159 0.40013 Alpha virt. eigenvalues -- 0.49646 0.55429 0.74470 0.75016 0.77274 Alpha virt. eigenvalues -- 0.83805 0.85069 0.87958 0.99191 1.03954 Alpha virt. eigenvalues -- 1.04650 1.12275 1.12367 1.17786 1.21347 Alpha virt. eigenvalues -- 1.28841 1.32130 1.32730 1.40152 1.62281 Alpha virt. eigenvalues -- 1.67567 1.70413 1.73847 1.96870 2.01594 Alpha virt. eigenvalues -- 2.04490 2.06379 2.12544 2.13414 2.18232 Alpha virt. eigenvalues -- 2.19306 2.25758 2.40615 2.42695 2.58582 Alpha virt. eigenvalues -- 2.59923 2.75309 2.80794 3.00423 3.14051 Alpha virt. eigenvalues -- 3.19333 3.93842 4.13095 4.32185 4.63160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.531007 0.188171 -0.105563 -0.085006 0.299049 0.329962 2 C 0.188171 4.531937 0.444557 0.401226 -0.005894 -0.016125 3 O -0.105563 0.444557 8.320982 -0.076214 0.004509 0.003797 4 O -0.085006 0.401226 -0.076214 8.469044 0.012860 0.001478 5 H 0.299049 -0.005894 0.004509 0.012860 0.627166 -0.028500 6 H 0.329962 -0.016125 0.003797 0.001478 -0.028500 0.632834 7 H 0.329962 -0.016125 0.003797 0.001478 -0.028500 -0.031821 7 1 C 0.329962 2 C -0.016125 3 O 0.003797 4 O 0.001478 5 H -0.028500 6 H -0.031821 7 H 0.632834 Mulliken charges: 1 1 C -0.487583 2 C 0.472253 3 O -0.595865 4 O -0.724866 5 H 0.119310 6 H 0.108375 7 H 0.108375 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.151523 2 C 0.472253 3 O -0.595865 4 O -0.724866 Electronic spatial extent (au): = 275.9284 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6283 Y= -3.6451 Z= 0.0000 Tot= 4.4939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5105 YY= -30.2790 ZZ= -24.3266 XY= 0.5687 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8051 YY= -0.5736 ZZ= 5.3787 XY= 0.5687 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.5476 YYY= 2.7661 ZZZ= 0.0000 XYY= 3.8969 XXY= -2.4466 XXZ= 0.0000 XZZ= -0.2885 YZZ= 1.5321 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.4605 YYYY= -179.2323 ZZZZ= -28.5327 XXXY= -14.3995 XXXZ= 0.0000 YYYX= -14.2058 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -56.9675 XXZZ= -29.1587 YYZZ= -32.6737 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.8857 N-N= 1.058636024959D+02 E-N=-7.561227281038D+02 KE= 2.261611546930D+02 Symmetry A' KE= 2.163985877111D+02 Symmetry A" KE= 9.762566981899D+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 -0.012633394 0.000000000 0.015105519 2 6 -0.071350965 0.000000000 0.117049503 3 8 -0.028813765 0.000000000 -0.037865704 4 8 0.106335658 0.000000000 -0.085670477 5 1 -0.002380013 0.000000000 -0.002330530 6 1 0.004421239 0.002602064 -0.003144156 7 1 0.004421239 -0.002602064 -0.003144156 ------------------------------------------------------------------- Cartesian Forces: Max 0.117049503 RMS 0.043738169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.134930211 RMS 0.032498524 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=-5.69054311D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.05366531 RMS(Int)= 0.01731429 Iteration 2 RMS(Cart)= 0.01548939 RMS(Int)= 0.00002281 Iteration 3 RMS(Cart)= 0.00001761 RMS(Int)= 0.00001957 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001957 ClnCor: largest displacement from symmetrization is 1.11D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00649 0.00000 -0.01467 -0.01467 2.89551 R2 2.05980 0.00303 0.00000 0.00578 0.00578 2.06558 R3 2.05980 0.00525 0.00000 0.01004 0.01004 2.06984 R4 2.05980 0.00525 0.00000 0.01004 0.01004 2.06984 R5 2.40940 -0.04388 0.00000 -0.04226 -0.04226 2.36714 R6 2.83459 -0.13493 0.00000 -0.27425 -0.27425 2.56034 A1 1.91063 0.00228 0.00000 0.01024 0.01020 1.92083 A2 1.91063 0.00111 0.00000 0.00288 0.00286 1.91349 A3 1.91063 0.00111 0.00000 0.00288 0.00286 1.91349 A4 1.91063 -0.00059 0.00000 0.00000 -0.00004 1.91059 A5 1.91063 -0.00059 0.00000 0.00000 -0.00004 1.91059 A6 1.91063 -0.00330 0.00000 -0.01601 -0.01601 1.89462 A7 2.09440 -0.00970 0.00000 -0.02446 -0.02446 2.06994 A8 2.09440 -0.02493 0.00000 -0.06285 -0.06285 2.03155 A9 2.09440 0.03463 0.00000 0.08730 0.08730 2.18170 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 0.00134 0.00000 0.00804 0.00805 -1.03914 D4 2.09440 0.00134 0.00000 0.00804 0.00805 2.10245 D5 1.04720 -0.00134 0.00000 -0.00804 -0.00805 1.03914 D6 -2.09440 -0.00134 0.00000 -0.00804 -0.00805 -2.10245 Item Value Threshold Converged? Maximum Force 0.134930 0.000450 NO RMS Force 0.032499 0.000300 NO Maximum Displacement 0.223826 0.001800 NO RMS Displacement 0.064984 0.001200 NO Predicted change in Energy=-2.956428D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016615 0.000000 0.032777 2 6 0 -0.011378 0.000000 1.565005 3 8 0 1.090470 0.000000 2.160844 4 8 0 -1.222896 0.000000 2.171556 5 1 0 -1.044666 0.000000 -0.338557 6 1 0 0.505115 0.889227 -0.337062 7 1 0 0.505115 -0.889227 -0.337062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532237 0.000000 3 O 2.398813 1.252635 0.000000 4 O 2.455503 1.354873 2.313391 0.000000 5 H 1.093059 2.165925 3.287219 2.516432 0.000000 6 H 1.095312 2.162256 2.715309 3.173313 1.786770 7 H 1.095312 2.162256 2.715309 3.173313 1.786770 6 7 6 H 0.000000 7 H 1.778455 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 -0.254730 -1.338024 0.000000 2 6 0 0.000000 0.172891 0.000000 3 8 0 -0.984819 0.946987 0.000000 4 8 0 1.296844 0.565160 0.000000 5 1 0 0.695441 -1.878351 0.000000 6 1 0 -0.831630 -1.614011 0.889227 7 1 0 -0.831630 -1.614011 -0.889227 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0421129 9.6917273 5.3351625 Standard basis: 6-31G(d) (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 109.7824096068 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= 66 RedAO= T EigKep= 7.21D-03 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/379132/Gau-6511.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994658 0.000000 0.000000 -0.103228 Ang= -11.85 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=3765246. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -228.487818486 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0089 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 -0.005292703 0.000000000 -0.000390014 2 6 -0.070428039 0.000000000 0.065441090 3 8 0.002997156 0.000000000 -0.011540218 4 8 0.067937462 0.000000000 -0.045795515 5 1 -0.000536046 0.000000000 -0.002046675 6 1 0.002661085 0.000499244 -0.002834334 7 1 0.002661085 -0.000499244 -0.002834334 ------------------------------------------------------------------- Cartesian Forces: Max 0.070428039 RMS 0.027741066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081248333 RMS 0.018536901 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= -3.62D-02 DEPred=-2.96D-02 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0128D-01 Trust test= 1.22D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.07131 0.07218 0.15602 Eigenvalues --- 0.16000 0.16000 0.18411 0.25351 0.25812 Eigenvalues --- 0.30350 0.34812 0.34813 0.34824 0.80269 RFO step: Lambda=-3.33523666D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.62446. Iteration 1 RMS(Cart)= 0.03439654 RMS(Int)= 0.00609616 Iteration 2 RMS(Cart)= 0.00539542 RMS(Int)= 0.00006051 Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00006048 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006048 ClnCor: largest displacement from symmetrization is 1.21D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89551 0.00811 -0.00916 0.06526 0.05610 2.95161 R2 2.06558 0.00120 0.00361 -0.00156 0.00205 2.06763 R3 2.06984 0.00263 0.00627 -0.00016 0.00611 2.07595 R4 2.06984 0.00263 0.00627 -0.00016 0.00611 2.07595 R5 2.36714 -0.00286 -0.02639 0.03375 0.00736 2.37450 R6 2.56034 -0.08125 -0.17126 -0.05608 -0.22734 2.33300 A1 1.92083 0.00232 0.00637 0.00537 0.01161 1.93244 A2 1.91349 0.00185 0.00178 0.01262 0.01430 1.92779 A3 1.91349 0.00185 0.00178 0.01262 0.01430 1.92779 A4 1.91059 -0.00127 -0.00003 -0.01146 -0.01161 1.89898 A5 1.91059 -0.00127 -0.00003 -0.01146 -0.01161 1.89898 A6 1.89462 -0.00356 -0.01000 -0.00794 -0.01802 1.87660 A7 2.06994 -0.00926 -0.01527 -0.02434 -0.03962 2.03032 A8 2.03155 -0.00886 -0.03924 0.03313 -0.00611 2.02543 A9 2.18170 0.01813 0.05452 -0.00879 0.04573 2.22743 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 -1.03914 0.00106 0.00503 -0.00280 0.00224 -1.03690 D4 2.10245 0.00106 0.00503 -0.00280 0.00224 2.10469 D5 1.03914 -0.00106 -0.00503 0.00280 -0.00224 1.03690 D6 -2.10245 -0.00106 -0.00503 0.00280 -0.00224 -2.10469 Item Value Threshold Converged? Maximum Force 0.081248 0.000450 NO RMS Force 0.018537 0.000300 NO Maximum Displacement 0.125207 0.001800 NO RMS Displacement 0.039062 0.001200 NO Predicted change in Energy=-1.500322D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027399 0.000000 0.041003 2 6 0 -0.042342 0.000000 1.602856 3 8 0 1.078456 0.000000 2.170903 4 8 0 -1.156640 0.000000 2.134366 5 1 0 -1.047020 0.000000 -0.355891 6 1 0 0.500044 0.886038 -0.337869 7 1 0 0.500044 -0.886038 -0.337869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561925 0.000000 3 O 2.399873 1.256529 0.000000 4 O 2.378520 1.234570 2.235395 0.000000 5 H 1.094145 2.201379 3.301869 2.492669 0.000000 6 H 1.098546 2.201286 2.722785 3.105094 1.782918 7 H 1.098546 2.201286 2.722785 3.105094 1.782918 6 7 6 H 0.000000 7 H 1.772075 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 0.039024 -1.354383 0.000000 2 6 0 0.000000 0.207055 0.000000 3 8 0 -1.139753 0.736042 0.000000 4 8 0 1.095271 0.776743 0.000000 5 1 0 1.071748 -1.715815 0.000000 6 1 0 -0.475016 -1.751250 0.886038 7 1 0 -0.475016 -1.751250 -0.886038 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7170452 9.8769902 5.5454231 Standard basis: 6-31G(d) (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 112.1181284263 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= 66 RedAO= T EigKep= 6.11D-03 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/379132/Gau-6511.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994802 0.000000 0.000000 -0.101831 Ang= -11.69 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=3765246. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -228.496662422 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0077 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 0.000232329 0.000000000 -0.002438519 2 6 0.020821710 0.000000000 0.001421922 3 8 0.010340185 0.000000000 -0.005163944 4 8 -0.033041336 0.000000000 0.009290159 5 1 -0.001589526 0.000000000 -0.001671444 6 1 0.001618319 -0.000258959 -0.000719087 7 1 0.001618319 0.000258959 -0.000719087 ------------------------------------------------------------------- Cartesian Forces: Max 0.033041336 RMS 0.009167528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033825715 RMS 0.008408156 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= -8.84D-03 DEPred=-1.50D-02 R= 5.89D-01 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 8.4853D-01 7.3374D-01 Trust test= 5.89D-01 RLast= 2.45D-01 DXMaxT set to 7.34D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.06973 0.07072 0.15929 Eigenvalues --- 0.16000 0.16004 0.22631 0.25453 0.28736 Eigenvalues --- 0.34795 0.34812 0.34813 0.53389 0.83083 RFO step: Lambda=-1.88414213D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.17481. Iteration 1 RMS(Cart)= 0.02280644 RMS(Int)= 0.00043557 Iteration 2 RMS(Cart)= 0.00039388 RMS(Int)= 0.00003071 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003071 ClnCor: largest displacement from symmetrization is 1.97D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95161 0.00557 -0.00981 0.02716 0.01735 2.96896 R2 2.06763 0.00208 -0.00036 0.00592 0.00557 2.07320 R3 2.07595 0.00082 -0.00107 0.00428 0.00321 2.07916 R4 2.07595 0.00082 -0.00107 0.00428 0.00321 2.07916 R5 2.37450 0.00689 -0.00129 0.00565 0.00436 2.37886 R6 2.33300 0.03383 0.03974 0.00489 0.04463 2.37763 A1 1.93244 0.00180 -0.00203 0.01927 0.01717 1.94961 A2 1.92779 0.00007 -0.00250 0.00271 0.00016 1.92795 A3 1.92779 0.00007 -0.00250 0.00271 0.00016 1.92795 A4 1.89898 -0.00023 0.00203 -0.00007 0.00189 1.90087 A5 1.89898 -0.00023 0.00203 -0.00007 0.00189 1.90087 A6 1.87660 -0.00158 0.00315 -0.02591 -0.02279 1.85381 A7 2.03032 -0.01013 0.00693 -0.04576 -0.03884 1.99148 A8 2.02543 -0.00175 0.00107 -0.01520 -0.01414 2.01130 A9 2.22743 0.01189 -0.00799 0.06097 0.05297 2.28040 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 -1.03690 0.00094 -0.00039 0.01435 0.01398 -1.02292 D4 2.10469 0.00094 -0.00039 0.01435 0.01398 2.11867 D5 1.03690 -0.00094 0.00039 -0.01435 -0.01398 1.02292 D6 -2.10469 -0.00094 0.00039 -0.01435 -0.01398 -2.11867 Item Value Threshold Converged? Maximum Force 0.033826 0.000450 NO RMS Force 0.008408 0.000300 NO Maximum Displacement 0.057925 0.001800 NO RMS Displacement 0.022763 0.001200 NO Predicted change in Energy=-1.476362D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031755 0.000000 0.046894 2 6 0 -0.044800 0.000000 1.617947 3 8 0 1.099968 0.000000 2.141564 4 8 0 -1.187292 0.000000 2.144963 5 1 0 -1.047661 0.000000 -0.367282 6 1 0 0.508343 0.879938 -0.333293 7 1 0 0.508343 -0.879938 -0.333293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571107 0.000000 3 O 2.380849 1.258837 0.000000 4 O 2.395237 1.258187 2.287263 0.000000 5 H 1.097090 2.224155 3.302518 2.516122 0.000000 6 H 1.100245 2.210790 2.692440 3.129093 1.787903 7 H 1.100245 2.210790 2.692440 3.129093 1.787903 6 7 6 H 0.000000 7 H 1.759877 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 0.032398 -1.347810 0.000000 2 6 0 0.000000 0.222963 0.000000 3 8 0 -1.159433 0.713253 0.000000 4 8 0 1.126772 0.782801 0.000000 5 1 0 1.059857 -1.732432 0.000000 6 1 0 -0.496479 -1.743458 0.879938 7 1 0 -0.496479 -1.743458 -0.879938 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2307765 9.9867127 5.4645486 Standard basis: 6-31G(d) (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.2446425943 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= 66 RedAO= T EigKep= 6.02D-03 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/379132/Gau-6511.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000077 Ang= -0.01 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=3765246. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -228.497828199 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0082 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 -0.000485154 0.000000000 -0.002528759 2 6 -0.000059034 0.000000000 -0.001669518 3 8 -0.002802768 0.000000000 0.001923270 4 8 0.003294748 0.000000000 0.002102022 5 1 -0.000132556 0.000000000 -0.000646719 6 1 0.000092382 0.000129939 0.000409852 7 1 0.000092382 -0.000129939 0.000409852 ------------------------------------------------------------------- Cartesian Forces: Max 0.003294748 RMS 0.001328653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004917702 RMS 0.001580618 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= -1.17D-03 DEPred=-1.48D-03 R= 7.90D-01 TightC=F SS= 1.41D+00 RLast= 9.21D-02 DXNew= 1.2340D+00 2.7627D-01 Trust test= 7.90D-01 RLast= 9.21D-02 DXMaxT set to 7.34D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.06800 0.06844 0.15312 Eigenvalues --- 0.16000 0.16056 0.20481 0.25912 0.32566 Eigenvalues --- 0.34755 0.34813 0.34844 0.61608 0.86638 RFO step: Lambda=-9.85804794D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.13679. Iteration 1 RMS(Cart)= 0.00710249 RMS(Int)= 0.00003155 Iteration 2 RMS(Cart)= 0.00002969 RMS(Int)= 0.00000831 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000831 ClnCor: largest displacement from symmetrization is 2.96D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96896 0.00235 -0.00237 0.00797 0.00559 2.97455 R2 2.07320 0.00036 -0.00076 0.00170 0.00094 2.07414 R3 2.07916 0.00001 -0.00044 0.00044 0.00000 2.07916 R4 2.07916 0.00001 -0.00044 0.00044 0.00000 2.07916 R5 2.37886 -0.00175 -0.00060 -0.00162 -0.00222 2.37664 R6 2.37763 -0.00211 -0.00610 0.00497 -0.00113 2.37649 A1 1.94961 0.00111 -0.00235 0.00844 0.00611 1.95572 A2 1.92795 -0.00074 -0.00002 -0.00457 -0.00459 1.92336 A3 1.92795 -0.00074 -0.00002 -0.00457 -0.00459 1.92336 A4 1.90087 -0.00004 -0.00026 0.00106 0.00081 1.90168 A5 1.90087 -0.00004 -0.00026 0.00106 0.00081 1.90168 A6 1.85381 0.00041 0.00312 -0.00181 0.00129 1.85510 A7 1.99148 0.00204 0.00531 0.00182 0.00713 1.99862 A8 2.01130 0.00288 0.00193 0.00720 0.00913 2.02043 A9 2.28040 -0.00492 -0.00725 -0.00902 -0.01626 2.26414 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 -1.02292 0.00020 -0.00191 0.00391 0.00199 -1.02094 D4 2.11867 0.00020 -0.00191 0.00391 0.00199 2.12066 D5 1.02292 -0.00020 0.00191 -0.00391 -0.00199 1.02094 D6 -2.11867 -0.00020 0.00191 -0.00391 -0.00199 -2.12066 Item Value Threshold Converged? Maximum Force 0.004918 0.000450 NO RMS Force 0.001581 0.000300 NO Maximum Displacement 0.019295 0.001800 NO RMS Displacement 0.007102 0.001200 NO Predicted change in Energy=-7.659608D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033652 0.000000 0.042641 2 6 0 -0.044869 0.000000 1.616667 3 8 0 1.095696 0.000000 2.146598 4 8 0 -1.181327 0.000000 2.155173 5 1 0 -1.047965 0.000000 -0.376728 6 1 0 0.508630 0.880366 -0.333426 7 1 0 0.508630 -0.880366 -0.333426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574066 0.000000 3 O 2.387899 1.257663 0.000000 4 O 2.404152 1.257587 2.277039 0.000000 5 H 1.097589 2.231552 3.310960 2.535411 0.000000 6 H 1.100246 2.210039 2.696333 3.134346 1.788828 7 H 1.100246 2.210039 2.696333 3.134346 1.788828 6 7 6 H 0.000000 7 H 1.760731 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 0.036072 -1.354514 0.000000 2 6 0 0.000000 0.219139 0.000000 3 8 0 -1.155970 0.714568 0.000000 4 8 0 1.119767 0.791542 0.000000 5 1 0 1.062525 -1.743223 0.000000 6 1 0 -0.494668 -1.746702 0.880366 7 1 0 -0.494668 -1.746702 -0.880366 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3243878 9.8880391 5.4568793 Standard basis: 6-31G(d) (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.2153054504 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= 66 RedAO= T EigKep= 6.12D-03 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/379132/Gau-6511.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001175 Ang= -0.13 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") Keep R1 ints in memory in symmetry-blocked form, NReq=3765246. 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) = -228.497905812 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0082 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 -0.000007923 0.000000000 -0.000690379 2 6 -0.001049571 0.000000000 0.001278855 3 8 0.000162408 0.000000000 -0.000408713 4 8 0.000867534 0.000000000 -0.000522813 5 1 0.000066848 0.000000000 -0.000082534 6 1 -0.000019648 -0.000007422 0.000212792 7 1 -0.000019648 0.000007422 0.000212792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001278855 RMS 0.000464750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001003401 RMS 0.000309245 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= -7.76D-05 DEPred=-7.66D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 1.2340D+00 6.9406D-02 Trust test= 1.01D+00 RLast= 2.31D-02 DXMaxT set to 7.34D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.06717 0.06773 0.14619 Eigenvalues --- 0.15383 0.16000 0.20616 0.25739 0.33792 Eigenvalues --- 0.34791 0.34813 0.35192 0.62595 0.87182 RFO step: Lambda=-8.70304425D-06 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.00910. Iteration 1 RMS(Cart)= 0.00247870 RMS(Int)= 0.00000448 Iteration 2 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 ClnCor: largest displacement from symmetrization is 5.01D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97455 0.00035 -0.00005 0.00292 0.00287 2.97742 R2 2.07414 -0.00003 -0.00001 0.00017 0.00016 2.07430 R3 2.07916 -0.00009 0.00000 -0.00014 -0.00014 2.07902 R4 2.07916 -0.00009 0.00000 -0.00014 -0.00014 2.07902 R5 2.37664 -0.00003 0.00002 0.00003 0.00005 2.37669 R6 2.37649 -0.00100 0.00001 -0.00227 -0.00226 2.37424 A1 1.95572 0.00028 -0.00006 0.00312 0.00307 1.95879 A2 1.92336 -0.00029 0.00004 -0.00224 -0.00220 1.92116 A3 1.92336 -0.00029 0.00004 -0.00224 -0.00220 1.92116 A4 1.90168 0.00005 -0.00001 0.00054 0.00053 1.90221 A5 1.90168 0.00005 -0.00001 0.00054 0.00053 1.90221 A6 1.85510 0.00020 -0.00001 0.00019 0.00017 1.85527 A7 1.99862 -0.00059 -0.00006 -0.00318 -0.00325 1.99537 A8 2.02043 0.00017 -0.00008 0.00146 0.00138 2.02181 A9 2.26414 0.00043 0.00015 0.00172 0.00187 2.26601 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 -1.02094 0.00005 -0.00002 0.00123 0.00121 -1.01972 D4 2.12066 0.00005 -0.00002 0.00123 0.00121 2.12187 D5 1.02094 -0.00005 0.00002 -0.00123 -0.00121 1.01972 D6 -2.12066 -0.00005 0.00002 -0.00123 -0.00121 -2.12187 Item Value Threshold Converged? Maximum Force 0.001003 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.006933 0.001800 NO RMS Displacement 0.002479 0.001200 NO Predicted change in Energy=-4.356754D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034716 0.000000 0.042157 2 6 0 -0.046011 0.000000 1.617699 3 8 0 1.096272 0.000000 2.143984 4 8 0 -1.180670 0.000000 2.157208 5 1 0 -1.047798 0.000000 -0.380397 6 1 0 0.509033 0.880362 -0.331575 7 1 0 0.509033 -0.880362 -0.331575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575582 0.000000 3 O 2.386799 1.257691 0.000000 4 O 2.405546 1.256392 2.276981 0.000000 5 H 1.097673 2.235165 3.312028 2.541081 0.000000 6 H 1.100171 2.209701 2.692263 3.134354 1.789174 7 H 1.100171 2.209701 2.692263 3.134354 1.789174 6 7 6 H 0.000000 7 H 1.760724 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 0.043418 -1.354737 0.000000 2 6 0 0.000000 0.220247 0.000000 3 8 0 -1.159868 0.706552 0.000000 4 8 0 1.115242 0.798828 0.000000 5 1 0 1.070560 -1.741860 0.000000 6 1 0 -0.487027 -1.747123 0.880362 7 1 0 -0.487027 -1.747123 -0.880362 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3269118 9.8849141 5.4565118 Standard basis: 6-31G(d) (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.2203729389 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= 66 RedAO= T EigKep= 6.10D-03 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/379132/Gau-6511.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002819 Ang= -0.32 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") Keep R1 ints in memory in symmetry-blocked form, NReq=3765246. 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) = -228.497911082 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0082 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 0.000090439 0.000000000 -0.000220163 2 6 0.000101549 0.000000000 -0.000049074 3 8 0.000063252 0.000000000 -0.000033638 4 8 -0.000141858 0.000000000 0.000081045 5 1 0.000029118 0.000000000 0.000017142 6 1 -0.000071250 -0.000009250 0.000102344 7 1 -0.000071250 0.000009250 0.000102344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220163 RMS 0.000079765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167345 RMS 0.000065632 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= -5.27D-06 DEPred=-4.36D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.41D-03 DXNew= 1.2340D+00 2.2231D-02 Trust test= 1.21D+00 RLast= 7.41D-03 DXMaxT set to 7.34D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.06758 0.06956 0.12122 Eigenvalues --- 0.15650 0.16000 0.20856 0.25801 0.33723 Eigenvalues --- 0.34758 0.34813 0.35185 0.64665 0.87954 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.81212723D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07067 -0.07067 Iteration 1 RMS(Cart)= 0.00055710 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000020 ClnCor: largest displacement from symmetrization is 9.79D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97742 0.00000 0.00020 -0.00007 0.00014 2.97756 R2 2.07430 -0.00004 0.00001 -0.00011 -0.00010 2.07420 R3 2.07902 -0.00008 -0.00001 -0.00023 -0.00024 2.07879 R4 2.07902 -0.00008 -0.00001 -0.00023 -0.00024 2.07879 R5 2.37669 0.00004 0.00000 0.00000 0.00000 2.37669 R6 2.37424 0.00017 -0.00016 0.00033 0.00017 2.37441 A1 1.95879 0.00004 0.00022 0.00017 0.00039 1.95918 A2 1.92116 -0.00010 -0.00016 -0.00065 -0.00081 1.92035 A3 1.92116 -0.00010 -0.00016 -0.00065 -0.00081 1.92035 A4 1.90221 0.00003 0.00004 0.00013 0.00017 1.90238 A5 1.90221 0.00003 0.00004 0.00013 0.00017 1.90238 A6 1.85527 0.00012 0.00001 0.00092 0.00093 1.85621 A7 1.99537 -0.00008 -0.00023 -0.00015 -0.00038 1.99499 A8 2.02181 0.00004 0.00010 0.00020 0.00029 2.02210 A9 2.26601 0.00004 0.00013 -0.00004 0.00009 2.26610 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 -1.01972 -0.00001 0.00009 -0.00017 -0.00009 -1.01981 D4 2.12187 -0.00001 0.00009 -0.00017 -0.00009 2.12178 D5 1.01972 0.00001 -0.00009 0.00017 0.00009 1.01981 D6 -2.12187 0.00001 -0.00009 0.00017 0.00009 -2.12178 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.001229 0.001800 YES RMS Displacement 0.000557 0.001200 YES Predicted change in Energy=-2.097360D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5756 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1002 -DE/DX = -0.0001 ! ! R4 R(1,7) 1.1002 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.2577 -DE/DX = 0.0 ! ! R6 R(2,4) 1.2564 -DE/DX = 0.0002 ! ! A1 A(2,1,5) 112.2301 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.0743 -DE/DX = -0.0001 ! ! A3 A(2,1,7) 110.0743 -DE/DX = -0.0001 ! ! A4 A(5,1,6) 108.9887 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.9887 -DE/DX = 0.0 ! ! A6 A(6,1,7) 106.2993 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 114.3262 -DE/DX = -0.0001 ! ! A8 A(1,2,4) 115.841 -DE/DX = 0.0 ! ! A9 A(3,2,4) 129.8328 -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) -58.4258 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 121.5742 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 58.4258 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -121.5742 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034716 0.000000 0.042157 2 6 0 -0.046011 0.000000 1.617699 3 8 0 1.096272 0.000000 2.143984 4 8 0 -1.180670 0.000000 2.157208 5 1 0 -1.047798 0.000000 -0.380397 6 1 0 0.509033 0.880362 -0.331575 7 1 0 0.509033 -0.880362 -0.331575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575582 0.000000 3 O 2.386799 1.257691 0.000000 4 O 2.405546 1.256392 2.276981 0.000000 5 H 1.097673 2.235165 3.312028 2.541081 0.000000 6 H 1.100171 2.209701 2.692263 3.134354 1.789174 7 H 1.100171 2.209701 2.692263 3.134354 1.789174 6 7 6 H 0.000000 7 H 1.760724 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 0.043418 -1.354737 0.000000 2 6 0 0.000000 0.220247 0.000000 3 8 0 -1.159868 0.706552 0.000000 4 8 0 1.115242 0.798828 0.000000 5 1 0 1.070560 -1.741860 0.000000 6 1 0 -0.487027 -1.747123 0.880362 7 1 0 -0.487027 -1.747123 -0.880362 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3269118 9.8849141 5.4565118 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.84707 -18.84431 -10.04015 -9.98111 -0.77714 Alpha occ. eigenvalues -- -0.69294 -0.50605 -0.27072 -0.22301 -0.21512 Alpha occ. eigenvalues -- -0.18662 -0.15119 -0.12941 -0.00780 0.00297 Alpha occ. eigenvalues -- 0.00958 Alpha virt. eigenvalues -- 0.28427 0.29369 0.34652 0.37166 0.43655 Alpha virt. eigenvalues -- 0.54552 0.61689 0.74737 0.77793 0.81531 Alpha virt. eigenvalues -- 0.84668 0.86358 0.91815 1.00221 1.05103 Alpha virt. eigenvalues -- 1.05660 1.11189 1.13712 1.16286 1.21577 Alpha virt. eigenvalues -- 1.30628 1.30930 1.32262 1.38892 1.64285 Alpha virt. eigenvalues -- 1.70646 1.77077 1.83688 1.97681 2.03607 Alpha virt. eigenvalues -- 2.04193 2.09215 2.12096 2.14784 2.18938 Alpha virt. eigenvalues -- 2.24075 2.33776 2.43576 2.44329 2.65318 Alpha virt. eigenvalues -- 2.68659 2.97262 3.04437 3.14382 3.16542 Alpha virt. eigenvalues -- 3.34935 4.07506 4.32687 4.38056 4.65406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.633863 0.213966 -0.149302 -0.139621 0.288158 0.327635 2 C 0.213966 4.280841 0.490867 0.529930 -0.007985 -0.014477 3 O -0.149302 0.490867 8.370476 -0.088275 0.005270 0.005733 4 O -0.139621 0.529930 -0.088275 8.318646 0.013713 0.002382 5 H 0.288158 -0.007985 0.005270 0.013713 0.681244 -0.032060 6 H 0.327635 -0.014477 0.005733 0.002382 -0.032060 0.655538 7 H 0.327635 -0.014477 0.005733 0.002382 -0.032060 -0.033220 7 1 C 0.327635 2 C -0.014477 3 O 0.005733 4 O 0.002382 5 H -0.032060 6 H -0.033220 7 H 0.655538 Mulliken charges: 1 1 C -0.502334 2 C 0.521335 3 O -0.640503 4 O -0.639156 5 H 0.083720 6 H 0.088469 7 H 0.088469 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.241677 2 C 0.521335 3 O -0.640503 4 O -0.639156 Electronic spatial extent (au): = 256.4427 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0764 Y= -3.1844 Z= 0.0000 Tot= 3.1853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4641 YY= -30.5903 ZZ= -24.2107 XY= -0.0242 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0424 YY= -1.1686 ZZ= 5.2110 XY= -0.0242 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5535 YYY= 7.6741 ZZZ= 0.0000 XYY= -0.7555 XXY= -4.2227 XXZ= 0.0000 XZZ= -0.2819 YZZ= 2.1104 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.2540 YYYY= -187.2710 ZZZZ= -28.5257 XXXY= -0.1188 XXXZ= 0.0000 YYYX= 0.4940 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.6565 XXZZ= -25.0445 YYZZ= -33.5208 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5875 N-N= 1.112203729389D+02 E-N=-7.672540374739D+02 KE= 2.266352212117D+02 Symmetry A' KE= 2.168419881971D+02 Symmetry A" KE= 9.793233014570D+00 B after Tr= -0.023140 0.000000 0.034418 Rot= 1.000000 0.000000 -0.000116 0.000000 Ang= -0.01 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=1.57558216 B2=1.25769125 B3=1.25639187 B4=1.09767299 B5=1.10017122 B6=1.10017122 A1=114.32623028 A2=115.84095537 A3=112.23014598 A4=110.0742622 A5=110.0742622 D1=180. D2=180. D3=-58.42578622 D4=58.42578622 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C2H3O2(1-)\BESSELMAN\21-May- 2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H3O2(-1) aceta te\\-1,1\C,-0.0343925567,0.,0.0421657857\C,-0.045687407,0.,1.617707461 3\O,1.0965960435,0.,2.1439923735\O,-1.1803461606,0.,2.157216546\H,-1.0 474742065,0.,-0.3803878255\H,0.5093569844,0.8803621674,-0.3315662092\H ,0.5093569844,-0.8803621674,-0.3315662092\\Version=EM64L-G09RevD.01\St ate=1-A'\HF=-228.4979111\RMSD=2.707e-09\RMSF=7.976e-05\Dipole=0.013469 ,0.,-1.2531139\Quadrupole=-3.0040976,3.8742515,-0.8701539,0.,-0.056159 6,0.\PG=CS [SG(C2H1O2),X(H2)]\\@ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 1 minutes 37.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 20:19:25 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/379132/Gau-6511.chk" ------------------ C2H3O2(-1) acetate ------------------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0347161849,0.,0.0421569396 C,0,-0.0460110351,0.,1.6176986152 O,0,1.0962724153,0.,2.1439835274 O,0,-1.1806697887,0.,2.1572076999 H,0,-1.0477978347,0.,-0.3803966716 H,0,0.5090333562,0.8803621674,-0.3315750552 H,0,0.5090333562,-0.8803621674,-0.3315750552 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5756 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0977 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.1002 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.1002 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2577 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.2564 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 112.2301 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 110.0743 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 110.0743 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 108.9887 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 108.9887 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 106.2993 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.3262 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 115.841 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 129.8328 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) -58.4258 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 121.5742 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 58.4258 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,4) -121.5742 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.034716 0.000000 0.042157 2 6 0 -0.046011 0.000000 1.617699 3 8 0 1.096272 0.000000 2.143984 4 8 0 -1.180670 0.000000 2.157208 5 1 0 -1.047798 0.000000 -0.380397 6 1 0 0.509033 0.880362 -0.331575 7 1 0 0.509033 -0.880362 -0.331575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575582 0.000000 3 O 2.386799 1.257691 0.000000 4 O 2.405546 1.256392 2.276981 0.000000 5 H 1.097673 2.235165 3.312028 2.541081 0.000000 6 H 1.100171 2.209701 2.692263 3.134354 1.789174 7 H 1.100171 2.209701 2.692263 3.134354 1.789174 6 7 6 H 0.000000 7 H 1.760724 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 0.043418 -1.354737 0.000000 2 6 0 0.000000 0.220247 0.000000 3 8 0 -1.159868 0.706552 0.000000 4 8 0 1.115242 0.798828 0.000000 5 1 0 1.070560 -1.741860 0.000000 6 1 0 -0.487027 -1.747123 0.880362 7 1 0 -0.487027 -1.747123 -0.880362 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3269118 9.8849141 5.4565118 Standard basis: 6-31G(d) (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.2203729389 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= 66 RedAO= T EigKep= 6.10D-03 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/379132/Gau-6511.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') Keep R1 ints in memory in symmetry-blocked form, NReq=3765246. 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) = -228.497911082 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0082 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 66 NOA= 16 NOB= 16 NVA= 50 NVB= 50 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=3734683. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 3.81D-15 4.76D-09 XBig12= 3.34D+01 3.95D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 3.81D-15 4.76D-09 XBig12= 1.28D+01 8.99D-01. 21 vectors produced by pass 2 Test12= 3.81D-15 4.76D-09 XBig12= 1.11D-01 9.72D-02. 21 vectors produced by pass 3 Test12= 3.81D-15 4.76D-09 XBig12= 4.08D-04 5.77D-03. 21 vectors produced by pass 4 Test12= 3.81D-15 4.76D-09 XBig12= 8.36D-07 2.72D-04. 13 vectors produced by pass 5 Test12= 3.81D-15 4.76D-09 XBig12= 8.61D-10 5.96D-06. 3 vectors produced by pass 6 Test12= 3.81D-15 4.76D-09 XBig12= 7.48D-13 2.01D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 121 with 21 vectors. Isotropic polarizability for W= 0.000000 27.90 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.84707 -18.84431 -10.04015 -9.98111 -0.77714 Alpha occ. eigenvalues -- -0.69294 -0.50605 -0.27072 -0.22301 -0.21512 Alpha occ. eigenvalues -- -0.18662 -0.15119 -0.12941 -0.00780 0.00297 Alpha occ. eigenvalues -- 0.00958 Alpha virt. eigenvalues -- 0.28427 0.29369 0.34652 0.37166 0.43655 Alpha virt. eigenvalues -- 0.54552 0.61689 0.74737 0.77793 0.81531 Alpha virt. eigenvalues -- 0.84668 0.86358 0.91815 1.00221 1.05103 Alpha virt. eigenvalues -- 1.05660 1.11189 1.13712 1.16286 1.21577 Alpha virt. eigenvalues -- 1.30628 1.30930 1.32262 1.38892 1.64285 Alpha virt. eigenvalues -- 1.70646 1.77077 1.83688 1.97681 2.03607 Alpha virt. eigenvalues -- 2.04193 2.09215 2.12096 2.14784 2.18938 Alpha virt. eigenvalues -- 2.24075 2.33776 2.43576 2.44329 2.65318 Alpha virt. eigenvalues -- 2.68659 2.97262 3.04437 3.14382 3.16542 Alpha virt. eigenvalues -- 3.34935 4.07506 4.32687 4.38056 4.65406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.633863 0.213966 -0.149302 -0.139621 0.288158 0.327635 2 C 0.213966 4.280841 0.490867 0.529930 -0.007985 -0.014477 3 O -0.149302 0.490867 8.370476 -0.088275 0.005270 0.005733 4 O -0.139621 0.529930 -0.088275 8.318646 0.013713 0.002382 5 H 0.288158 -0.007985 0.005270 0.013713 0.681244 -0.032060 6 H 0.327635 -0.014477 0.005733 0.002382 -0.032060 0.655538 7 H 0.327635 -0.014477 0.005733 0.002382 -0.032060 -0.033220 7 1 C 0.327635 2 C -0.014477 3 O 0.005733 4 O 0.002382 5 H -0.032060 6 H -0.033220 7 H 0.655538 Mulliken charges: 1 1 C -0.502334 2 C 0.521335 3 O -0.640503 4 O -0.639156 5 H 0.083720 6 H 0.088469 7 H 0.088469 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.241677 2 C 0.521335 3 O -0.640503 4 O -0.639156 APT charges: 1 1 C -0.008008 2 C 1.141939 3 O -0.952099 4 O -0.931517 5 H -0.092457 6 H -0.078929 7 H -0.078929 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.258323 2 C 1.141939 3 O -0.952099 4 O -0.931517 Electronic spatial extent (au): = 256.4427 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0764 Y= -3.1844 Z= 0.0000 Tot= 3.1853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4641 YY= -30.5903 ZZ= -24.2107 XY= -0.0242 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0424 YY= -1.1686 ZZ= 5.2110 XY= -0.0242 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5535 YYY= 7.6741 ZZZ= 0.0000 XYY= -0.7555 XXY= -4.2227 XXZ= 0.0000 XZZ= -0.2819 YZZ= 2.1104 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.2540 YYYY= -187.2710 ZZZZ= -28.5257 XXXY= -0.1188 XXXZ= 0.0000 YYYX= 0.4940 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.6565 XXZZ= -25.0445 YYZZ= -33.5208 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5875 N-N= 1.112203729389D+02 E-N=-7.672540376814D+02 KE= 2.266352212806D+02 Symmetry A' KE= 2.168419882476D+02 Symmetry A" KE= 9.793233032947D+00 Exact polarizability: 33.270 0.384 29.953 0.000 0.000 20.463 Approx polarizability: 57.799 1.415 37.466 0.000 0.000 27.851 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 --- -6.6534 -0.0013 -0.0008 -0.0006 5.2759 5.3871 Low frequencies --- 45.7361 420.1667 606.2518 Diagonal vibrational polarizability: 4.3091202 7.0577071 4.5337182 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 -- 43.9864 420.1661 606.2515 Red. masses -- 1.0876 2.9063 2.2717 Frc consts -- 0.0012 0.3023 0.4919 IR Inten -- 0.2719 1.3748 4.4289 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.18 -0.01 0.00 0.00 0.00 0.04 2 6 0.00 0.00 0.02 -0.14 -0.01 0.00 0.00 0.00 0.29 3 8 0.00 0.00 0.04 -0.06 0.21 0.00 0.00 0.00 -0.11 4 8 0.00 0.00 -0.06 -0.05 -0.20 0.00 0.00 0.00 -0.09 5 1 0.00 0.00 0.53 0.37 0.52 0.00 0.00 0.00 -0.36 6 1 -0.50 -0.05 -0.32 0.38 -0.28 0.01 0.07 -0.59 -0.18 7 1 0.50 0.05 -0.32 0.38 -0.28 -0.01 -0.07 0.59 -0.18 4 5 6 A' A' A' Frequencies -- 613.7198 864.8696 995.4875 Red. masses -- 5.3027 8.2311 1.4789 Frc consts -- 1.1768 3.6275 0.8635 IR Inten -- 4.3787 70.8232 3.5617 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.44 0.00 0.00 0.30 0.00 0.17 0.00 0.00 2 6 -0.01 0.03 0.00 0.02 -0.46 0.00 -0.02 0.01 0.00 3 8 -0.15 -0.21 0.00 0.36 0.04 0.00 -0.04 0.05 0.00 4 8 0.15 -0.23 0.00 -0.37 0.01 0.00 -0.04 -0.05 0.00 5 1 0.01 0.48 0.00 0.01 0.38 0.00 -0.11 -0.77 0.00 6 1 -0.01 0.47 0.00 -0.04 0.38 0.01 -0.20 0.37 -0.06 7 1 -0.01 0.47 0.00 -0.04 0.38 -0.01 -0.20 0.37 0.06 7 8 9 A" A' A' Frequencies -- 1031.3060 1336.0331 1377.1144 Red. masses -- 1.9580 1.4687 4.9651 Frc consts -- 1.2270 1.5446 5.5478 IR Inten -- 7.7201 30.6888 251.1731 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 -0.01 -0.15 0.00 2 6 0.00 0.00 -0.23 0.00 0.10 0.00 -0.02 0.41 0.00 3 8 0.00 0.00 0.05 0.06 -0.04 0.00 0.21 -0.13 0.00 4 8 0.00 0.00 0.05 -0.06 -0.04 0.00 -0.20 -0.15 0.00 5 1 0.00 0.00 -0.28 -0.21 -0.51 0.00 0.19 0.41 0.00 6 1 -0.05 -0.62 -0.16 0.12 -0.53 -0.18 -0.02 0.43 0.23 7 1 0.05 0.62 -0.16 0.12 -0.53 0.18 -0.02 0.43 -0.23 10 11 12 A' A" A' Frequencies -- 1500.1283 1512.4632 1757.1447 Red. masses -- 1.0694 1.0556 10.1144 Frc consts -- 1.4179 1.4227 18.3995 IR Inten -- 6.6718 0.0640 423.1885 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 0.02 -0.01 0.00 0.00 0.00 -0.02 0.77 0.04 0.00 3 8 -0.02 0.01 0.00 0.00 0.00 0.00 -0.27 0.10 0.00 4 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.27 -0.13 0.00 5 1 -0.15 -0.31 0.00 0.00 0.00 0.75 0.13 0.32 0.00 6 1 0.52 0.14 0.39 0.37 -0.28 0.07 -0.11 -0.16 -0.14 7 1 0.52 0.14 -0.39 -0.37 0.28 0.07 -0.11 -0.16 0.14 13 14 15 A' A" A' Frequencies -- 2999.9291 3057.6622 3082.0557 Red. masses -- 1.0330 1.0999 1.1036 Frc consts -- 5.4772 6.0590 6.1764 IR Inten -- 45.2117 80.5261 95.0336 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 0.01 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 0.47 -0.15 0.00 0.00 0.00 0.02 0.82 -0.29 0.00 6 1 -0.30 -0.20 0.50 0.35 0.24 -0.56 0.15 0.12 -0.28 7 1 -0.30 -0.20 -0.50 -0.35 -0.24 -0.56 0.15 0.12 0.28 ------------------- - 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 -- 159.332149 182.575306 330.749988 X 0.043061 0.999072 0.000000 Y 0.999072 -0.043061 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.54361 0.47440 0.26187 Rotational constants (GHZ): 11.32691 9.88491 5.45651 Zero-point vibrational energy 126794.1 (Joules/Mol) 30.30452 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 63.29 604.52 872.26 883.00 1244.35 (Kelvin) 1432.28 1483.82 1922.25 1981.36 2158.35 2176.09 2528.14 4316.22 4399.29 4434.39 Zero-point correction= 0.048293 (Hartree/Particle) Thermal correction to Energy= 0.052734 Thermal correction to Enthalpy= 0.053678 Thermal correction to Gibbs Free Energy= 0.020817 Sum of electronic and zero-point Energies= -228.449618 Sum of electronic and thermal Energies= -228.445177 Sum of electronic and thermal Enthalpies= -228.444233 Sum of electronic and thermal Free Energies= -228.477094 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 33.091 13.088 69.162 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.146 Rotational 0.889 2.981 23.780 Vibrational 31.313 7.126 7.236 Vibration 1 0.595 1.980 5.071 Vibration 2 0.783 1.426 0.891 Vibration 3 0.965 1.019 0.439 Vibration 4 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.266072D-09 -9.575000 -22.047253 Total V=0 0.434849D+13 12.638338 29.100849 Vib (Bot) 0.425256D-21 -21.371349 -49.209350 Vib (Bot) 1 0.470228D+01 0.672309 1.548048 Vib (Bot) 2 0.417852D+00 -0.378978 -0.872629 Vib (Bot) 3 0.244715D+00 -0.611339 -1.407661 Vib (Bot) 4 0.239864D+00 -0.620036 -1.427685 Vib (V=0) 0.695006D+01 0.841989 1.938751 Vib (V=0) 1 0.522879D+01 0.718401 1.654180 Vib (V=0) 2 0.115161D+01 0.061307 0.141164 Vib (V=0) 3 0.105667D+01 0.023941 0.055126 Vib (V=0) 4 0.105456D+01 0.023070 0.053122 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.178189D+08 7.250880 16.695768 Rotational 0.351131D+05 4.545469 10.466329 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090451 0.000000000 -0.000220165 2 6 0.000101584 0.000000000 -0.000049075 3 8 0.000063241 0.000000000 -0.000033643 4 8 -0.000141878 0.000000000 0.000081052 5 1 0.000029110 0.000000000 0.000017139 6 1 -0.000071254 -0.000009253 0.000102346 7 1 -0.000071254 0.000009253 0.000102346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220165 RMS 0.000079770 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000167367 RMS 0.000065634 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 --- 0.00006 0.05525 0.05971 0.07814 0.11018 Eigenvalues --- 0.11360 0.13139 0.17469 0.23482 0.32530 Eigenvalues --- 0.32879 0.33486 0.33994 0.60033 0.75434 Angle between quadratic step and forces= 32.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00061810 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 7.01D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97742 0.00000 0.00000 0.00011 0.00011 2.97753 R2 2.07430 -0.00004 0.00000 -0.00010 -0.00010 2.07420 R3 2.07902 -0.00008 0.00000 -0.00031 -0.00031 2.07871 R4 2.07902 -0.00008 0.00000 -0.00031 -0.00031 2.07871 R5 2.37669 0.00004 0.00000 0.00006 0.00006 2.37675 R6 2.37424 0.00017 0.00000 0.00021 0.00021 2.37445 A1 1.95879 0.00004 0.00000 0.00029 0.00029 1.95908 A2 1.92116 -0.00010 0.00000 -0.00091 -0.00091 1.92025 A3 1.92116 -0.00010 0.00000 -0.00091 -0.00091 1.92025 A4 1.90221 0.00003 0.00000 0.00022 0.00022 1.90243 A5 1.90221 0.00003 0.00000 0.00022 0.00022 1.90243 A6 1.85527 0.00012 0.00000 0.00114 0.00114 1.85642 A7 1.99537 -0.00008 0.00000 -0.00046 -0.00046 1.99491 A8 2.02181 0.00004 0.00000 0.00036 0.00036 2.02217 A9 2.26601 0.00004 0.00000 0.00009 0.00009 2.26610 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 -1.01972 -0.00001 0.00000 -0.00016 -0.00016 -1.01988 D4 2.12187 -0.00001 0.00000 -0.00016 -0.00016 2.12171 D5 1.01972 0.00001 0.00000 0.00016 0.00016 1.01988 D6 -2.12187 0.00001 0.00000 0.00016 0.00016 -2.12171 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.001395 0.001800 YES RMS Displacement 0.000618 0.001200 YES Predicted change in Energy=-2.480382D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5756 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1002 -DE/DX = -0.0001 ! ! R4 R(1,7) 1.1002 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.2577 -DE/DX = 0.0 ! ! R6 R(2,4) 1.2564 -DE/DX = 0.0002 ! ! A1 A(2,1,5) 112.2301 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.0743 -DE/DX = -0.0001 ! ! A3 A(2,1,7) 110.0743 -DE/DX = -0.0001 ! ! A4 A(5,1,6) 108.9887 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.9887 -DE/DX = 0.0 ! ! A6 A(6,1,7) 106.2993 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 114.3262 -DE/DX = -0.0001 ! ! A8 A(1,2,4) 115.841 -DE/DX = 0.0 ! ! A9 A(3,2,4) 129.8328 -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) -58.4258 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 121.5742 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 58.4258 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -121.5742 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C2H3O2(1-)\BESSELMAN\21-May- 2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C2H3O2(-1) acetate\\-1,1\C,-0.0347161849,0.,0.0421569396\C,-0. 0460110351,0.,1.6176986152\O,1.0962724153,0.,2.1439835274\O,-1.1806697 887,0.,2.1572076999\H,-1.0477978347,0.,-0.3803966716\H,0.5090333562,0. 8803621674,-0.3315750552\H,0.5090333562,-0.8803621674,-0.3315750552\\V ersion=EM64L-G09RevD.01\State=1-A'\HF=-228.4979111\RMSD=1.039e-09\RMSF =7.977e-05\ZeroPoint=0.0482933\Thermal=0.0527336\Dipole=0.0134693,0.,- 1.2531139\DipoleDeriv=0.217917,0.,0.0444046,0.,0.1823358,0.,0.0239751, 0.,-0.4242755,1.6977986,0.,-0.0025756,0.,0.1108115,0.,0.004924,0.,1.61 72071,-1.312913,0.,-0.274917,0.,-0.5253643,0.,-0.3806297,0.,-1.0180206 ,-1.2999754,0.,0.2672037,0.,-0.4923173,0.,0.3776782,0.,-1.0022572,-0.2 047032,0.,-0.1436921,0.,0.010208,0.,-0.1187504,0.,-0.0828771,-0.049062 ,-0.1179579,0.0547882,-0.1062998,-0.1428368,0.1094435,0.0464014,0.0852 535,-0.0448884,-0.049062,0.1179579,0.0547882,0.1062998,-0.1428368,-0.1 094435,0.0464014,-0.0852535,-0.0448884\Polar=33.2928655,0.,20.4625655, -0.2681631,0.,29.9299807\PG=CS [SG(C2H1O2),X(H2)]\NImag=0\\0.58192452, 0.,0.51534830,0.01209365,0.,0.39267855,-0.06370879,0.,0.00160338,0.999 71999,0.,-0.08569642,0.,0.,0.23950520,-0.00063671,0.,-0.10520103,-0.00 494358,0.,0.52273658,-0.01441106,0.,-0.02481711,-0.46010713,0.,-0.1737 7926,0.56459220,0.,0.01836835,0.,0.,-0.07993865,0.,0.,0.02950423,-0.04 272459,0.,-0.03330429,-0.17997548,0.,-0.20194585,0.21476155,0.,0.20187 723,-0.01364808,0.,0.02268579,-0.45953037,0.,0.17682431,-0.09638985,0. ,0.01205476,0.56196333,0.,0.02285482,0.,0.,-0.07479134,0.,0.,0.0270656 2,0.,0.,0.02503399,0.03909114,0.,-0.03390114,0.18258008,0.,-0.20836521 ,-0.00946210,0.,0.04376384,-0.21906806,0.,0.20901046,-0.27048007,0.,-0 .08836137,-0.00615650,0.,0.00321313,0.00318221,0.,-0.00262720,0.004487 55,0.,0.00115757,0.29494580,0.,-0.05108537,0.,0.,-0.00322931,0.,0.,0.0 0301817,0.,0.,0.00015170,0.,0.,0.04892235,-0.08623830,0.,-0.07990374,- 0.03517804,0.,0.00075898,-0.00216227,0.,-0.01301083,0.00509210,0.,0.00 288017,0.09720197,0.,0.08274689,-0.10983826,-0.10270581,0.03839783,-0. 00510860,-0.00106264,-0.00033895,0.00156681,0.00072272,-0.00074452,0.0 0155871,0.00135714,0.00285069,-0.01298950,-0.02557218,0.01064227,0.116 03317,-0.10085499,-0.20989484,0.06685332,-0.00168252,0.00207526,-0.003 06920,0.00220479,0.00099114,0.00068265,0.00083264,-0.00015739,0.000872 63,0.00072501,0.00111123,-0.00141277,0.11301792,0.22871862,0.03920741, 0.07403566,-0.07018417,0.01795682,0.02892008,-0.00399174,-0.00227040,- 0.00493339,0.00130995,0.00120556,-0.00449482,-0.00669405,-0.00529205,- 0.01128711,0.00326426,-0.04469768,-0.07308352,0.07294863,-0.10983826,0 .10270581,0.03839783,-0.00510860,0.00106264,-0.00033895,0.00156681,-0. 00072272,-0.00074452,0.00155871,-0.00135714,0.00285069,-0.01298950,0.0 2557218,0.01064227,0.00877766,-0.01424285,-0.00610965,0.11603317,0.100 85499,-0.20989484,-0.06685332,0.00168252,0.00207526,0.00306920,-0.0022 0479,0.00099114,-0.00068265,-0.00083264,-0.00015739,-0.00087263,-0.000 72501,0.00111123,0.00141277,0.01424285,-0.02284402,-0.00915689,-0.1130 1792,0.22871862,0.03920741,-0.07403566,-0.07018417,0.01795682,-0.02892 008,-0.00399174,-0.00227040,0.00493339,0.00130995,0.00120556,0.0044948 2,-0.00669405,-0.00529205,0.01128711,0.00326426,-0.00610965,0.00915689 ,0.00334711,-0.04469768,0.07308352,0.07294863\\-0.00009045,0.,0.000220 16,-0.00010158,0.,0.00004908,-0.00006324,0.,0.00003364,0.00014188,0.,- 0.00008105,-0.00002911,0.,-0.00001714,0.00007125,0.00000925,-0.0001023 5,0.00007125,-0.00000925,-0.00010235\\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 49.9 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 20:19:29 2019.