Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379188/Gau-28044.inp" -scrdir="/scratch/webmo-13362/379188/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 28045. 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 23-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; --------------------------- C2H4O2 fluoroacetic acid Cs --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 H 4 B4 2 A3 1 D2 0 H 1 B5 2 A4 3 D3 0 F 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.50825 B2 1.21007 B3 1.35865 B4 0.9757 B5 1.09498 B6 1.09015 B7 1.09498 A1 126.17785 A2 111.38315 A3 105.89077 A4 110.0078 A5 109.5039 A6 110.0078 D1 180. D2 180. D3 -120.99769 D4 0. D5 120.99769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5082 estimate D2E/DX2 ! ! R2 R(1,6) 1.095 estimate D2E/DX2 ! ! R3 R(1,7) 1.0901 estimate D2E/DX2 ! ! R4 R(1,8) 1.095 estimate D2E/DX2 ! ! R5 R(2,3) 1.2101 estimate D2E/DX2 ! ! R6 R(2,4) 1.3587 estimate D2E/DX2 ! ! R7 R(4,5) 0.9757 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.0078 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.5039 estimate D2E/DX2 ! ! A3 A(2,1,8) 110.0078 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.9939 estimate D2E/DX2 ! ! A5 A(6,1,8) 107.3081 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.9939 estimate D2E/DX2 ! ! A7 A(1,2,3) 126.1779 estimate D2E/DX2 ! ! A8 A(1,2,4) 111.3832 estimate D2E/DX2 ! ! A9 A(3,2,4) 122.439 estimate D2E/DX2 ! ! A10 A(2,4,5) 105.8908 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -120.9977 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 59.0023 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(7,1,2,4) 180.0 estimate D2E/DX2 ! ! D5 D(8,1,2,3) 120.9977 estimate D2E/DX2 ! ! D6 D(8,1,2,4) -59.0023 estimate D2E/DX2 ! ! D7 D(1,2,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(3,2,4,5) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 35 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 1.508247 3 8 0 0.976753 0.000000 2.222543 4 8 0 -1.265126 0.000000 2.003616 5 1 0 -1.171739 0.000000 2.974838 6 1 0 -0.529883 0.881954 -0.374645 7 9 0 1.027592 0.000000 -0.363968 8 1 0 -0.529883 -0.881954 -0.374645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508247 0.000000 3 O 2.427703 1.210068 0.000000 4 O 2.369604 1.358652 2.252543 0.000000 5 H 3.197285 1.877194 2.276393 0.975701 0.000000 6 H 1.094978 2.145670 3.129405 2.640937 3.522620 7 F 1.090146 2.135682 2.587011 3.295757 3.998085 8 H 1.094978 2.145670 3.129405 2.640937 3.522620 6 7 8 6 H 0.000000 7 F 1.789884 0.000000 8 H 1.763908 1.789884 0.000000 Stoichiometry C2H3FO2 Framework group CS[SG(C2HFO2),X(H2)] Deg. of freedom 12 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 0.371707 -0.983957 0.000000 2 6 0 0.000000 0.477769 0.000000 3 8 0 -1.122664 0.929312 0.000000 4 8 0 1.104021 1.269648 0.000000 5 1 0 0.774157 2.187898 0.000000 6 1 0 0.977577 -1.216457 0.881954 7 9 0 -0.534490 -1.589949 0.000000 8 1 0 0.977577 -1.216457 -0.881954 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8946447 4.3699374 3.1804617 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 59 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 185.0820515057 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 81 RedAO= T EigKep= 3.70D-03 NBF= 59 22 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 59 22 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 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") (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=8454185. 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) = -328.192462912 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0043 ********************************************************************** 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') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.72897 -19.19786 -19.14793 -10.31593 -10.27778 Alpha occ. eigenvalues -- -1.38422 -1.10733 -1.01928 -0.74708 -0.64560 Alpha occ. eigenvalues -- -0.60164 -0.60097 -0.54946 -0.48182 -0.44164 Alpha occ. eigenvalues -- -0.42795 -0.35790 -0.32756 -0.32333 -0.27893 Alpha virt. eigenvalues -- 0.00324 0.07537 0.10450 0.18404 0.20622 Alpha virt. eigenvalues -- 0.25477 0.30797 0.36874 0.51034 0.52628 Alpha virt. eigenvalues -- 0.61275 0.64449 0.65174 0.70169 0.77297 Alpha virt. eigenvalues -- 0.78777 0.81377 0.85950 0.91282 0.92297 Alpha virt. eigenvalues -- 0.92384 0.96352 1.03416 1.04922 1.10383 Alpha virt. eigenvalues -- 1.27372 1.28677 1.35843 1.39325 1.45129 Alpha virt. eigenvalues -- 1.46898 1.59135 1.64308 1.66133 1.74476 Alpha virt. eigenvalues -- 1.76279 1.78852 1.78992 1.85417 1.91134 Alpha virt. eigenvalues -- 1.91732 2.00583 2.12564 2.21847 2.24122 Alpha virt. eigenvalues -- 2.39957 2.47952 2.49532 2.58614 2.63663 Alpha virt. eigenvalues -- 2.74042 2.74285 2.92303 3.00212 3.09902 Alpha virt. eigenvalues -- 3.38759 3.79637 4.04306 4.17525 4.46738 Alpha virt. eigenvalues -- 5.03868 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.800320 0.287234 -0.062842 -0.081396 0.008471 0.369317 2 C 0.287234 4.592123 0.594540 0.203076 0.001637 -0.051844 3 O -0.062842 0.594540 8.000237 -0.090296 0.012950 0.000268 4 O -0.081396 0.203076 -0.090296 8.308251 0.208970 0.006902 5 H 0.008471 0.001637 0.012950 0.208970 0.359756 -0.000595 6 H 0.369317 -0.051844 0.000268 0.006902 -0.000595 0.679406 7 F 0.375105 -0.063582 0.001059 0.001498 -0.000151 -0.055321 8 H 0.369317 -0.051844 0.000268 0.006902 -0.000595 -0.056274 7 8 1 C 0.375105 0.369317 2 C -0.063582 -0.051844 3 O 0.001059 0.000268 4 O 0.001498 0.006902 5 H -0.000151 -0.000595 6 H -0.055321 -0.056274 7 F 8.825594 -0.055321 8 H -0.055321 0.679406 Mulliken charges: 1 1 C -0.065526 2 C 0.488658 3 O -0.456184 4 O -0.563908 5 H 0.409558 6 H 0.108141 7 F -0.028882 8 H 0.108141 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.150757 2 C 0.488658 3 O -0.456184 4 O -0.154349 7 F -0.028882 Electronic spatial extent (au): = 363.1617 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6271 Y= -0.1569 Z= 0.0000 Tot= 1.6346 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.9714 YY= -22.8807 ZZ= -26.3885 XY= 1.1732 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8912 YY= 4.1995 ZZ= 0.6917 XY= 1.1732 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.2066 YYY= 9.8927 ZZZ= 0.0000 XYY= 4.8101 XXY= -5.2930 XXZ= 0.0000 XZZ= -1.6674 YZZ= -1.9750 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -132.7247 YYYY= -193.2205 ZZZZ= -27.8602 XXXY= -8.4433 XXXZ= 0.0000 YYYX= 3.3978 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.3992 XXZZ= -25.5854 YYZZ= -42.6211 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.3155 N-N= 1.850820515057D+02 E-N=-1.144296481277D+03 KE= 3.267774739853D+02 Symmetry A' KE= 3.098449842163D+02 Symmetry A" KE= 1.693248976907D+01 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 -0.429909852 0.000000000 0.145869125 2 6 -0.025670098 0.000000000 0.032706732 3 8 0.002152327 0.000000000 -0.008908448 4 8 0.000349236 0.000000000 0.000266154 5 1 -0.000856111 0.000000000 0.000147784 6 1 -0.025265353 0.009667096 0.005296969 7 9 0.504465205 0.000000000 -0.180675285 8 1 -0.025265353 -0.009667096 0.005296969 ------------------------------------------------------------------- Cartesian Forces: Max 0.504465205 RMS 0.143840523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.535841816 RMS 0.107783858 Search for a local minimum. Step number 1 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00657 0.01026 0.02239 0.07364 0.07748 Eigenvalues --- 0.16000 0.16000 0.16000 0.22431 0.25000 Eigenvalues --- 0.25000 0.31527 0.34244 0.34244 0.52229 Eigenvalues --- 0.53221 0.99923 1.87039 RFO step: Lambda=-1.51907905D-01 EMin= 6.56850359D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.984 Iteration 1 RMS(Cart)= 0.05999136 RMS(Int)= 0.01217936 Iteration 2 RMS(Cart)= 0.01137398 RMS(Int)= 0.00144512 Iteration 3 RMS(Cart)= 0.00004079 RMS(Int)= 0.00144486 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00144486 ClnCor: largest displacement from symmetrization is 6.95D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85017 0.02421 0.00000 0.05097 0.05097 2.90115 R2 2.06921 0.01820 0.00000 0.03621 0.03621 2.10542 R3 2.06008 0.53584 0.00000 0.26063 0.26063 2.32070 R4 2.06921 0.01820 0.00000 0.03621 0.03621 2.10542 R5 2.28670 -0.00352 0.00000 -0.00301 -0.00301 2.28369 R6 2.56748 0.00063 0.00000 0.00090 0.00090 2.56838 R7 1.84381 0.00006 0.00000 0.00009 0.00009 1.84390 A1 1.92000 -0.01948 0.00000 -0.06397 -0.06567 1.85432 A2 1.91120 0.01558 0.00000 0.04767 0.04805 1.95925 A3 1.92000 -0.01948 0.00000 -0.06397 -0.06567 1.85432 A4 1.91976 0.01137 0.00000 0.04777 0.04815 1.96791 A5 1.87288 0.00018 0.00000 -0.01686 -0.02178 1.85110 A6 1.91976 0.01137 0.00000 0.04777 0.04815 1.96791 A7 2.20222 -0.01253 0.00000 -0.03066 -0.03066 2.17156 A8 1.94400 0.00572 0.00000 0.01399 0.01399 1.95799 A9 2.13696 0.00681 0.00000 0.01668 0.01668 2.15364 A10 1.84814 0.00160 0.00000 0.00505 0.00505 1.85320 D1 -2.11181 -0.01169 0.00000 -0.04910 -0.04677 -2.15857 D2 1.02978 -0.01169 0.00000 -0.04910 -0.04677 0.98302 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.11181 0.01169 0.00000 0.04910 0.04677 2.15857 D6 -1.02978 0.01169 0.00000 0.04910 0.04677 -0.98302 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.535842 0.000450 NO RMS Force 0.107784 0.000300 NO Maximum Displacement 0.249335 0.001800 NO RMS Displacement 0.070517 0.001200 NO Predicted change in Energy=-8.340732D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014630 0.000000 -0.013513 2 6 0 -0.013519 0.000000 1.521451 3 8 0 0.970667 0.000000 2.222729 4 8 0 -1.281232 0.000000 2.011484 5 1 0 -1.196977 0.000000 2.983590 6 1 0 -0.572695 0.890143 -0.336010 7 9 0 1.159535 0.000000 -0.457735 8 1 0 -0.572695 -0.890143 -0.336010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535222 0.000000 3 O 2.432033 1.208476 0.000000 4 O 2.404137 1.359128 2.261786 0.000000 5 H 3.232741 1.881069 2.297301 0.975750 0.000000 6 H 1.114141 2.134291 3.117927 2.608661 3.493111 7 F 1.228064 2.300703 2.687110 3.471943 4.170835 8 H 1.114141 2.134291 3.117927 2.608661 3.493111 6 7 8 6 H 0.000000 7 F 1.951356 0.000000 8 H 1.780287 1.951356 0.000000 Stoichiometry C2H3FO2 Framework group CS[SG(C2HFO2),X(H2)] Deg. of freedom 12 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 0.430029 -0.956708 0.000000 2 6 0 0.000000 0.517057 0.000000 3 8 0 -1.148319 0.893590 0.000000 4 8 0 1.064384 1.362229 0.000000 5 1 0 0.694588 2.265190 0.000000 6 1 0 1.086727 -1.089761 0.890143 7 9 0 -0.530749 -1.721590 0.000000 8 1 0 1.086727 -1.089761 -0.890143 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8333240 3.9943298 2.9731623 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 59 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.0526258128 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 81 RedAO= T EigKep= 4.84D-03 NBF= 59 22 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 59 22 Initial guess from the checkpoint file: "/scratch/webmo-13362/379188/Gau-28045.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999783 0.000000 0.000000 -0.020810 Ang= -2.38 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (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") ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 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=8454185. 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) = -328.280442168 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0070 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 -0.152744375 0.000000000 0.056049225 2 6 0.003118415 0.000000000 0.005349263 3 8 -0.001346506 0.000000000 -0.001955654 4 8 0.002260123 0.000000000 -0.005334785 5 1 0.000482397 0.000000000 -0.000327775 6 1 0.001285337 -0.004048076 0.000453666 7 9 0.145659272 0.000000000 -0.054687605 8 1 0.001285337 0.004048076 0.000453666 ------------------------------------------------------------------- Cartesian Forces: Max 0.152744375 RMS 0.046004570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.155582920 RMS 0.031207464 Search for a local minimum. Step number 2 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.80D-02 DEPred=-8.34D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4579D-01 Trust test= 1.05D+00 RLast= 3.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00657 0.01045 0.02239 0.07184 0.08654 Eigenvalues --- 0.16000 0.16000 0.16447 0.22767 0.24973 Eigenvalues --- 0.25177 0.31839 0.34244 0.34824 0.52229 Eigenvalues --- 0.53215 0.99907 1.39984 RFO step: Lambda=-1.87626896D-02 EMin= 6.56850359D-03 Quartic linear search produced a step of 0.81629. Iteration 1 RMS(Cart)= 0.11816423 RMS(Int)= 0.01451985 Iteration 2 RMS(Cart)= 0.01094576 RMS(Int)= 0.00901662 Iteration 3 RMS(Cart)= 0.00007217 RMS(Int)= 0.00901648 Iteration 4 RMS(Cart)= 0.00000203 RMS(Int)= 0.00901648 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00901648 ClnCor: largest displacement from symmetrization is 1.50D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90115 -0.00236 0.04161 0.00044 0.04205 2.94320 R2 2.10542 -0.00405 0.02956 -0.01407 0.01549 2.12091 R3 2.32070 0.15558 0.21275 -0.03504 0.17771 2.49842 R4 2.10542 -0.00405 0.02956 -0.01407 0.01549 2.12091 R5 2.28369 -0.00223 -0.00246 -0.00238 -0.00483 2.27886 R6 2.56838 -0.00459 0.00073 -0.01522 -0.01449 2.55389 R7 1.84390 -0.00029 0.00008 -0.00099 -0.00092 1.84298 A1 1.85432 0.00147 -0.05361 -0.08757 -0.14738 1.70695 A2 1.95925 -0.00310 0.03922 0.04700 0.08383 2.04308 A3 1.85432 0.00147 -0.05361 -0.08757 -0.14738 1.70695 A4 1.96791 0.00088 0.03930 0.13249 0.16943 2.13733 A5 1.85110 -0.00145 -0.01778 -0.17023 -0.22035 1.63075 A6 1.96791 0.00088 0.03930 0.13249 0.16943 2.13733 A7 2.17156 0.00217 -0.02503 -0.00208 -0.02711 2.14445 A8 1.95799 -0.00616 0.01142 -0.03383 -0.02242 1.93557 A9 2.15364 0.00400 0.01361 0.03591 0.04953 2.20317 A10 1.85320 -0.00092 0.00413 -0.00281 0.00131 1.85451 D1 -2.15857 -0.00018 -0.03817 -0.13444 -0.15767 -2.31625 D2 0.98302 -0.00018 -0.03817 -0.13444 -0.15767 0.82534 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.15857 0.00018 0.03817 0.13444 0.15767 2.31625 D6 -0.98302 0.00018 0.03817 0.13444 0.15767 -0.82534 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.155583 0.000450 NO RMS Force 0.031207 0.000300 NO Maximum Displacement 0.246140 0.001800 NO RMS Displacement 0.119924 0.001200 NO Predicted change in Energy=-1.623579D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083592 0.000000 -0.027443 2 6 0 0.005087 0.000000 1.528051 3 8 0 0.983695 0.000000 2.232726 4 8 0 -1.280149 0.000000 1.945921 5 1 0 -1.250273 0.000000 2.920728 6 1 0 -0.662012 0.817043 -0.217604 7 9 0 1.289787 0.000000 -0.568788 8 1 0 -0.662012 -0.817043 -0.217604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557473 0.000000 3 O 2.432807 1.205919 0.000000 4 O 2.398740 1.351462 2.281940 0.000000 5 H 3.235878 1.874961 2.337511 0.975264 0.000000 6 H 1.122340 2.039581 3.062683 2.393845 3.295866 7 F 1.322104 2.459103 2.818187 3.595599 4.316089 8 H 1.122340 2.039581 3.062683 2.393845 3.295866 6 7 8 6 H 0.000000 7 F 2.144856 0.000000 8 H 1.634085 2.144856 0.000000 Stoichiometry C2H3FO2 Framework group CS[SG(C2HFO2),X(H2)] Deg. of freedom 12 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 0.409995 -0.941553 0.000000 2 6 0 0.000000 0.560988 0.000000 3 8 0 -1.149439 0.925722 0.000000 4 8 0 1.091094 1.358461 0.000000 5 1 0 0.759016 2.275448 0.000000 6 1 0 1.177736 -0.889967 0.817043 7 9 0 -0.567523 -1.831732 0.000000 8 1 0 1.177736 -0.889967 -0.817043 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6787288 3.7432946 2.8132285 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 59 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 175.3997929982 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 81 RedAO= T EigKep= 5.36D-03 NBF= 59 22 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 59 22 Initial guess from the checkpoint file: "/scratch/webmo-13362/379188/Gau-28045.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001301 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (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") ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 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=8454185. 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) = -328.278465186 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0081 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 -0.094767728 0.000000000 0.052513898 2 6 0.034705738 0.000000000 -0.022472166 3 8 -0.005286178 0.000000000 0.010585345 4 8 0.001238582 0.000000000 0.000214112 5 1 -0.000197936 0.000000000 0.000341525 6 1 0.027907452 0.009371606 -0.017348071 7 9 0.008492617 0.000000000 -0.006486573 8 1 0.027907452 -0.009371606 -0.017348071 ------------------------------------------------------------------- Cartesian Forces: Max 0.094767728 RMS 0.025851551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031346931 RMS 0.013847794 Search for a local minimum. Step number 3 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.98D-03 DEPred=-1.62D-02 R=-1.22D-01 Trust test=-1.22D-01 RLast= 5.42D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55000. Iteration 1 RMS(Cart)= 0.06654039 RMS(Int)= 0.00391421 Iteration 2 RMS(Cart)= 0.00318433 RMS(Int)= 0.00177513 Iteration 3 RMS(Cart)= 0.00000333 RMS(Int)= 0.00177513 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00177513 ClnCor: largest displacement from symmetrization is 6.96D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94320 -0.01285 -0.02313 0.00000 -0.02313 2.92007 R2 2.12091 -0.00878 -0.00852 0.00000 -0.00852 2.11239 R3 2.49842 0.01041 -0.09774 0.00000 -0.09774 2.40067 R4 2.12091 -0.00878 -0.00852 0.00000 -0.00852 2.11239 R5 2.27886 0.00189 0.00266 0.00000 0.00266 2.28151 R6 2.55389 -0.00081 0.00797 0.00000 0.00797 2.56186 R7 1.84298 0.00033 0.00050 0.00000 0.00050 1.84349 A1 1.70695 0.03135 0.08106 0.00000 0.08289 1.78984 A2 2.04308 -0.01547 -0.04611 0.00000 -0.04585 1.99723 A3 1.70695 0.03135 0.08106 0.00000 0.08289 1.78984 A4 2.13733 -0.02130 -0.09318 0.00000 -0.09293 2.04440 A5 1.63075 0.01469 0.12119 0.00000 0.12747 1.75821 A6 2.13733 -0.02130 -0.09318 0.00000 -0.09293 2.04440 A7 2.14445 0.01718 0.01491 0.00000 0.01491 2.15936 A8 1.93557 -0.00772 0.01233 0.00000 0.01233 1.94790 A9 2.20317 -0.00946 -0.02724 0.00000 -0.02724 2.17593 A10 1.85451 0.00040 -0.00072 0.00000 -0.00072 1.85379 D1 -2.31625 0.01214 0.08672 0.00000 0.08387 -2.23238 D2 0.82534 0.01214 0.08672 0.00000 0.08387 0.90922 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.31625 -0.01214 -0.08672 0.00000 -0.08387 2.23238 D6 -0.82534 -0.01214 -0.08672 0.00000 -0.08387 -0.90922 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.031347 0.000450 NO RMS Force 0.013848 0.000300 NO Maximum Displacement 0.131586 0.001800 NO RMS Displacement 0.066430 0.001200 NO Predicted change in Energy=-5.148108D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046787 0.000000 -0.019506 2 6 0 -0.004342 0.000000 1.524883 3 8 0 0.977112 0.000000 2.228005 4 8 0 -1.280590 0.000000 1.982108 5 1 0 -1.221098 0.000000 2.955824 6 1 0 -0.615155 0.860918 -0.284456 7 9 0 1.220154 0.000000 -0.506415 8 1 0 -0.615155 -0.860918 -0.284456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545235 0.000000 3 O 2.432450 1.207325 0.000000 4 O 2.401747 1.355678 2.271054 0.000000 5 H 3.234211 1.878320 2.315567 0.975532 0.000000 6 H 1.117830 2.094750 3.096604 2.514219 3.407016 7 F 1.270382 2.371827 2.745200 3.527955 4.236367 8 H 1.117830 2.094750 3.096604 2.514219 3.407016 6 7 8 6 H 0.000000 7 F 2.039315 0.000000 8 H 1.721837 2.039315 0.000000 Stoichiometry C2H3FO2 Framework group CS[SG(C2HFO2),X(H2)] Deg. of freedom 12 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 0.421044 -0.950010 0.000000 2 6 0 0.000000 0.536756 0.000000 3 8 0 -1.148818 0.908039 0.000000 4 8 0 1.076706 1.360508 0.000000 5 1 0 0.723862 2.269993 0.000000 6 1 0 1.132210 -1.001066 0.860918 7 9 0 -0.548628 -1.770747 0.000000 8 1 0 1.132210 -1.001066 -0.860918 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7528262 3.8799951 2.9000734 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 59 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.3215565789 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 81 RedAO= T EigKep= 5.27D-03 NBF= 59 22 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 59 22 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/379188/Gau-28045.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000701 Ang= 0.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000582 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (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") Keep R1 ints in memory in symmetry-blocked form, NReq=8454185. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -328.286535480 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0076 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 -0.119800652 0.000000000 0.052468805 2 6 0.017464991 0.000000000 -0.008219733 3 8 -0.003120196 0.000000000 0.003695395 4 8 0.002039760 0.000000000 -0.003042406 5 1 0.000231194 0.000000000 -0.000000019 6 1 0.014970039 0.000329454 -0.007028215 7 9 0.073244824 0.000000000 -0.030845612 8 1 0.014970039 -0.000329454 -0.007028215 ------------------------------------------------------------------- Cartesian Forces: Max 0.119800652 RMS 0.031870893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079479095 RMS 0.017340939 Search for a local minimum. Step number 4 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00657 0.01059 0.02239 0.06925 0.09030 Eigenvalues --- 0.15996 0.16000 0.17925 0.22685 0.24934 Eigenvalues --- 0.25713 0.31663 0.34244 0.34709 0.52230 Eigenvalues --- 0.53139 0.96770 1.00205 RFO step: Lambda=-1.28358746D-02 EMin= 6.56850359D-03 Quartic linear search produced a step of 0.00153. Iteration 1 RMS(Cart)= 0.02934392 RMS(Int)= 0.00214341 Iteration 2 RMS(Cart)= 0.00160649 RMS(Int)= 0.00148885 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00148885 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00148885 ClnCor: largest displacement from symmetrization is 1.51D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92007 -0.00812 0.00003 -0.02332 -0.02329 2.89678 R2 2.11239 -0.00695 0.00001 -0.02080 -0.02079 2.09160 R3 2.40067 0.07948 0.00012 0.08198 0.08210 2.48277 R4 2.11239 -0.00695 0.00001 -0.02080 -0.02079 2.09160 R5 2.28151 -0.00039 0.00000 -0.00146 -0.00146 2.28005 R6 2.56186 -0.00315 -0.00001 -0.00847 -0.00848 2.55338 R7 1.84349 0.00001 0.00000 -0.00023 -0.00023 1.84326 A1 1.78984 0.01498 -0.00010 0.07284 0.07094 1.86078 A2 1.99723 -0.00866 0.00006 -0.04318 -0.04287 1.95436 A3 1.78984 0.01498 -0.00010 0.07284 0.07094 1.86078 A4 2.04440 -0.00961 0.00012 -0.06198 -0.06161 1.98279 A5 1.75821 0.00412 -0.00014 0.05776 0.05249 1.81071 A6 2.04440 -0.00961 0.00012 -0.06198 -0.06161 1.98279 A7 2.15936 0.00902 -0.00002 0.03041 0.03039 2.18974 A8 1.94790 -0.00702 -0.00002 -0.03159 -0.03160 1.91630 A9 2.17593 -0.00200 0.00003 0.00118 0.00121 2.17714 A10 1.85379 -0.00040 0.00000 -0.00473 -0.00473 1.84906 D1 -2.23238 0.00647 -0.00011 0.05154 0.05380 -2.17858 D2 0.90922 0.00647 -0.00011 0.05154 0.05380 0.96302 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.23238 -0.00647 0.00011 -0.05154 -0.05380 2.17858 D6 -0.90922 -0.00647 0.00011 -0.05154 -0.05380 -0.96302 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.079479 0.000450 NO RMS Force 0.017341 0.000300 NO Maximum Displacement 0.086607 0.001800 NO RMS Displacement 0.028653 0.001200 NO Predicted change in Energy=-6.813650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000956 0.000000 0.000376 2 6 0 -0.001576 0.000000 1.533285 3 8 0 0.979990 0.000000 2.234923 4 8 0 -1.273672 0.000000 1.988792 5 1 0 -1.209744 0.000000 2.962104 6 1 0 -0.604183 0.870679 -0.317104 7 9 0 1.220126 0.000000 -0.489286 8 1 0 -0.604183 -0.870679 -0.317104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532910 0.000000 3 O 2.439611 1.206552 0.000000 4 O 2.361880 1.351191 2.267063 0.000000 5 H 3.199629 1.871148 2.307320 0.975409 0.000000 6 H 1.106828 2.131937 3.127383 2.554105 3.446446 7 F 1.313828 2.362911 2.734772 3.515665 4.220943 8 H 1.106828 2.131937 3.127383 2.554105 3.446446 6 7 8 6 H 0.000000 7 F 2.028751 0.000000 8 H 1.741358 2.028751 0.000000 Stoichiometry C2H3FO2 Framework group CS[SG(C2HFO2),X(H2)] Deg. of freedom 12 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 0.447811 -0.932108 0.000000 2 6 0 0.000000 0.533934 0.000000 3 8 0 -1.144352 0.916330 0.000000 4 8 0 1.082203 1.342979 0.000000 5 1 0 0.735222 2.254586 0.000000 6 1 0 1.119507 -1.057850 0.870679 7 9 0 -0.573768 -1.758257 0.000000 8 1 0 1.119507 -1.057850 -0.870679 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6143142 3.9211638 2.9138237 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 59 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.0325089217 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 81 RedAO= T EigKep= 5.56D-03 NBF= 59 22 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 59 22 Initial guess from the checkpoint file: "/scratch/webmo-13362/379188/Gau-28045.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 0.004284 Ang= 0.49 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (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") ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 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=8454185. 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) = -328.295711498 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0078 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 -0.056689556 0.000000000 0.023429200 2 6 0.008690684 0.000000000 -0.007545167 3 8 -0.002711339 0.000000000 0.000385579 4 8 -0.000850148 0.000000000 0.002061226 5 1 -0.001014018 0.000000000 0.000748226 6 1 0.007606110 0.000791240 -0.001569305 7 9 0.037362157 0.000000000 -0.015940454 8 1 0.007606110 -0.000791240 -0.001569305 ------------------------------------------------------------------- Cartesian Forces: Max 0.056689556 RMS 0.015385413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040616196 RMS 0.008608536 Search for a local minimum. Step number 5 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -9.18D-03 DEPred=-6.81D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 4.2426D-01 6.2924D-01 Trust test= 1.35D+00 RLast= 2.10D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00657 0.01047 0.02239 0.07110 0.07534 Eigenvalues --- 0.15941 0.16000 0.17413 0.22706 0.25200 Eigenvalues --- 0.25623 0.31340 0.34244 0.34254 0.52225 Eigenvalues --- 0.53664 0.66994 1.00108 RFO step: Lambda=-1.14097368D-03 EMin= 6.56850359D-03 Quartic linear search produced a step of 0.95928. Iteration 1 RMS(Cart)= 0.03353277 RMS(Int)= 0.00346352 Iteration 2 RMS(Cart)= 0.00187521 RMS(Int)= 0.00292192 Iteration 3 RMS(Cart)= 0.00000601 RMS(Int)= 0.00292192 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00292192 ClnCor: largest displacement from symmetrization is 2.23D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89678 -0.00436 -0.02234 -0.00688 -0.02922 2.86756 R2 2.09160 -0.00309 -0.01994 -0.00196 -0.02191 2.06970 R3 2.48277 0.04062 0.07876 0.00967 0.08843 2.57120 R4 2.09160 -0.00309 -0.01994 -0.00196 -0.02191 2.06970 R5 2.28005 -0.00198 -0.00140 -0.00376 -0.00516 2.27489 R6 2.55338 0.00272 -0.00813 0.01466 0.00652 2.55990 R7 1.84326 0.00067 -0.00022 0.00247 0.00224 1.84550 A1 1.86078 0.00428 0.06805 -0.01519 0.04821 1.90899 A2 1.95436 -0.00215 -0.04112 0.00459 -0.03605 1.91831 A3 1.86078 0.00428 0.06805 -0.01519 0.04821 1.90899 A4 1.98279 -0.00417 -0.05910 -0.01244 -0.07107 1.91172 A5 1.81071 0.00319 0.05036 0.05283 0.09331 1.90402 A6 1.98279 -0.00417 -0.05910 -0.01244 -0.07107 1.91172 A7 2.18974 0.00185 0.02915 -0.01559 0.01357 2.20331 A8 1.91630 0.00064 -0.03032 0.02657 -0.00375 1.91255 A9 2.17714 -0.00249 0.00116 -0.01098 -0.00982 2.16732 A10 1.84906 0.00198 -0.00453 0.02491 0.02038 1.86944 D1 -2.17858 0.00364 0.05161 0.02329 0.07914 -2.09944 D2 0.96302 0.00364 0.05161 0.02329 0.07914 1.04216 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.17858 -0.00364 -0.05161 -0.02329 -0.07914 2.09944 D6 -0.96302 -0.00364 -0.05161 -0.02329 -0.07914 -1.04216 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.040616 0.000450 NO RMS Force 0.008609 0.000300 NO Maximum Displacement 0.088444 0.001800 NO RMS Displacement 0.032855 0.001200 NO Predicted change in Energy=-2.740622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045846 0.000000 0.011538 2 6 0 -0.009993 0.000000 1.528560 3 8 0 0.977485 0.000000 2.217088 4 8 0 -1.275210 0.000000 2.012586 5 1 0 -1.210077 0.000000 2.987007 6 1 0 -0.575390 0.892159 -0.339429 7 9 0 1.222134 0.000000 -0.481934 8 1 0 -0.575390 -0.892159 -0.339429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517446 0.000000 3 O 2.431390 1.203820 0.000000 4 O 2.348516 1.354642 2.261959 0.000000 5 H 3.195129 1.888721 2.319095 0.976595 0.000000 6 H 1.095236 2.145927 3.121401 2.611066 3.501992 7 F 1.360621 2.358013 2.710088 3.529782 4.236650 8 H 1.095236 2.145927 3.121401 2.611066 3.501992 6 7 8 6 H 0.000000 7 F 2.011803 0.000000 8 H 1.784319 2.011803 0.000000 Stoichiometry C2H3FO2 Framework group CS[SG(C2HFO2),X(H2)] Deg. of freedom 12 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 0.489442 -0.909732 0.000000 2 6 0 0.000000 0.526613 0.000000 3 8 0 -1.148586 0.887077 0.000000 4 8 0 1.061654 1.368008 0.000000 5 1 0 0.707110 2.277973 0.000000 6 1 0 1.099901 -1.085613 0.892159 7 9 0 -0.572013 -1.760968 0.000000 8 1 0 1.099901 -1.085613 -0.892159 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6504306 3.9170425 2.9168256 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 59 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.6181997465 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 81 RedAO= T EigKep= 5.59D-03 NBF= 59 22 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 59 22 Initial guess from the checkpoint file: "/scratch/webmo-13362/379188/Gau-28045.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000000 -0.005807 Ang= -0.67 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (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") ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 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=8454185. 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) = -328.298867182 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0079 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 -0.003281449 0.000000000 0.001269443 2 6 -0.001118125 0.000000000 0.002551353 3 8 0.001286787 0.000000000 -0.000011339 4 8 -0.002154131 0.000000000 0.000522850 5 1 0.000963406 0.000000000 -0.001077544 6 1 -0.002534263 0.000195948 -0.000047149 7 9 0.009372038 0.000000000 -0.003160465 8 1 -0.002534263 -0.000195948 -0.000047149 ------------------------------------------------------------------- Cartesian Forces: Max 0.009372038 RMS 0.002411325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009885166 RMS 0.002220862 Search for a local minimum. Step number 6 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 5 6 DE= -3.16D-03 DEPred=-2.74D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 7.1352D-01 7.3624D-01 Trust test= 1.15D+00 RLast= 2.45D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00657 0.01037 0.02239 0.07337 0.07417 Eigenvalues --- 0.16000 0.16178 0.17192 0.22733 0.25010 Eigenvalues --- 0.25513 0.31533 0.34244 0.34390 0.52246 Eigenvalues --- 0.53697 0.57827 1.00095 RFO step: Lambda=-2.74313290D-04 EMin= 6.56850359D-03 Quartic linear search produced a step of 0.00120. Iteration 1 RMS(Cart)= 0.00629950 RMS(Int)= 0.00002707 Iteration 2 RMS(Cart)= 0.00002466 RMS(Int)= 0.00001045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001045 ClnCor: largest displacement from symmetrization is 1.92D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86756 0.00196 -0.00003 0.00559 0.00556 2.87311 R2 2.06970 0.00140 -0.00003 0.00327 0.00324 2.07294 R3 2.57120 0.00989 0.00011 0.01494 0.01504 2.58625 R4 2.06970 0.00140 -0.00003 0.00327 0.00324 2.07294 R5 2.27489 0.00105 -0.00001 0.00086 0.00086 2.27575 R6 2.55990 0.00093 0.00001 0.00148 0.00149 2.56140 R7 1.84550 -0.00102 0.00000 -0.00197 -0.00196 1.84354 A1 1.90899 -0.00070 0.00006 -0.00125 -0.00121 1.90777 A2 1.91831 0.00003 -0.00004 0.00120 0.00115 1.91946 A3 1.90899 -0.00070 0.00006 -0.00125 -0.00121 1.90777 A4 1.91172 0.00122 -0.00009 0.00779 0.00770 1.91942 A5 1.90402 -0.00109 0.00011 -0.01442 -0.01434 1.88967 A6 1.91172 0.00122 -0.00009 0.00779 0.00770 1.91942 A7 2.20331 -0.00092 0.00002 -0.00124 -0.00123 2.20208 A8 1.91255 0.00017 0.00000 -0.00150 -0.00151 1.91105 A9 2.16732 0.00075 -0.00001 0.00275 0.00273 2.17006 A10 1.86944 -0.00188 0.00002 -0.01132 -0.01130 1.85814 D1 -2.09944 -0.00109 0.00009 -0.00954 -0.00944 -2.10887 D2 1.04216 -0.00109 0.00009 -0.00954 -0.00944 1.03272 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.09944 0.00109 -0.00009 0.00954 0.00944 2.10887 D6 -1.04216 0.00109 -0.00009 0.00954 0.00944 -1.03272 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.009885 0.000450 NO RMS Force 0.002221 0.000300 NO Maximum Displacement 0.018931 0.001800 NO RMS Displacement 0.006303 0.001200 NO Predicted change in Energy=-1.373219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043600 0.000000 0.011390 2 6 0 -0.010507 0.000000 1.531416 3 8 0 0.976907 0.000000 2.220828 4 8 0 -1.278085 0.000000 2.011457 5 1 0 -1.205307 0.000000 2.984296 6 1 0 -0.581923 0.888971 -0.339668 7 9 0 1.232152 0.000000 -0.484063 8 1 0 -0.581923 -0.888971 -0.339668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520386 0.000000 3 O 2.433732 1.204274 0.000000 4 O 2.350366 1.355432 2.264692 0.000000 5 H 3.191822 1.881065 2.311913 0.975557 0.000000 6 H 1.096952 2.148893 3.126718 2.608199 3.496800 7 F 1.368582 2.367774 2.716907 3.539620 4.239188 8 H 1.096952 2.148893 3.126718 2.608199 3.496800 6 7 8 6 H 0.000000 7 F 2.025336 0.000000 8 H 1.777942 2.025336 0.000000 Stoichiometry C2H3FO2 Framework group CS[SG(C2HFO2),X(H2)] Deg. of freedom 12 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 0.491205 -0.909226 0.000000 2 6 0 0.000000 0.529625 0.000000 3 8 0 -1.149664 0.888162 0.000000 4 8 0 1.063065 1.370511 0.000000 5 1 0 0.699503 2.275793 0.000000 6 1 0 1.110485 -1.081057 0.888971 7 9 0 -0.574990 -1.767273 0.000000 8 1 0 1.110485 -1.081057 -0.888971 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6186084 3.8988306 2.9039576 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 59 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.2741406374 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 81 RedAO= T EigKep= 5.71D-03 NBF= 59 22 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 59 22 Initial guess from the checkpoint file: "/scratch/webmo-13362/379188/Gau-28045.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000269 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (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") Keep R1 ints in memory in symmetry-blocked form, NReq=8454185. 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) = -328.299026604 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0080 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 -0.001029274 0.000000000 0.000521976 2 6 -0.000063727 0.000000000 -0.000435785 3 8 -0.000139976 0.000000000 -0.000100201 4 8 -0.000213941 0.000000000 0.000263456 5 1 -0.000044223 0.000000000 0.000287729 6 1 -0.000364022 0.000075302 0.000127782 7 9 0.002219184 0.000000000 -0.000792737 8 1 -0.000364022 -0.000075302 0.000127782 ------------------------------------------------------------------- Cartesian Forces: Max 0.002219184 RMS 0.000563383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002360539 RMS 0.000524830 Search for a local minimum. Step number 7 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 5 6 7 DE= -1.59D-04 DEPred=-1.37D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-02 DXNew= 1.2000D+00 9.9881D-02 Trust test= 1.16D+00 RLast= 3.33D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00657 0.01039 0.02239 0.07320 0.07381 Eigenvalues --- 0.16000 0.16378 0.17152 0.22576 0.25007 Eigenvalues --- 0.26337 0.31745 0.34244 0.34448 0.44819 Eigenvalues --- 0.52513 0.53825 1.00298 RFO step: Lambda=-8.12697863D-06 EMin= 6.56850359D-03 Quartic linear search produced a step of 0.19358. Iteration 1 RMS(Cart)= 0.00163439 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000210 ClnCor: largest displacement from symmetrization is 2.54D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87311 0.00000 0.00108 -0.00126 -0.00018 2.87293 R2 2.07294 0.00020 0.00063 -0.00022 0.00041 2.07335 R3 2.58625 0.00236 0.00291 0.00217 0.00509 2.59133 R4 2.07294 0.00020 0.00063 -0.00022 0.00041 2.07335 R5 2.27575 -0.00017 0.00017 -0.00041 -0.00025 2.27550 R6 2.56140 0.00045 0.00029 0.00066 0.00095 2.56235 R7 1.84354 0.00028 -0.00038 0.00095 0.00057 1.84410 A1 1.90777 -0.00028 -0.00024 -0.00062 -0.00086 1.90691 A2 1.91946 0.00005 0.00022 -0.00021 0.00001 1.91947 A3 1.90777 -0.00028 -0.00024 -0.00062 -0.00086 1.90691 A4 1.91942 0.00025 0.00149 -0.00004 0.00145 1.92087 A5 1.88967 0.00000 -0.00278 0.00155 -0.00123 1.88844 A6 1.91942 0.00025 0.00149 -0.00004 0.00145 1.92087 A7 2.20208 -0.00029 -0.00024 -0.00046 -0.00070 2.20139 A8 1.91105 0.00059 -0.00029 0.00235 0.00206 1.91311 A9 2.17006 -0.00031 0.00053 -0.00189 -0.00136 2.16869 A10 1.85814 0.00014 -0.00219 0.00291 0.00073 1.85887 D1 -2.10887 -0.00016 -0.00183 0.00057 -0.00125 -2.11012 D2 1.03272 -0.00016 -0.00183 0.00057 -0.00125 1.03147 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.10887 0.00016 0.00183 -0.00057 0.00125 2.11012 D6 -1.03272 0.00016 0.00183 -0.00057 0.00125 -1.03147 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002361 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.006041 0.001800 NO RMS Displacement 0.001634 0.001200 NO Predicted change in Energy=-8.369308D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043255 0.000000 0.010821 2 6 0 -0.011231 0.000000 1.530774 3 8 0 0.976072 0.000000 2.220118 4 8 0 -1.278627 0.000000 2.012715 5 1 0 -1.205212 0.000000 2.985807 6 1 0 -0.582691 0.888750 -0.339764 7 9 0 1.235349 0.000000 -0.484721 8 1 0 -0.582691 -0.888750 -0.339764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520290 0.000000 3 O 2.433109 1.204143 0.000000 4 O 2.352387 1.355935 2.264217 0.000000 5 H 3.193851 1.882209 2.311769 0.975857 0.000000 6 H 1.097168 2.148338 3.126118 2.609283 3.498118 7 F 1.371273 2.369849 2.717237 3.543623 4.242747 8 H 1.097168 2.148338 3.126118 2.609283 3.498118 6 7 8 6 H 0.000000 7 F 2.028832 0.000000 8 H 1.777500 2.028832 0.000000 Stoichiometry C2H3FO2 Framework group CS[SG(C2HFO2),X(H2)] Deg. of freedom 12 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 0.493322 -0.908507 0.000000 2 6 0 0.000000 0.529518 0.000000 3 8 0 -1.150321 0.885499 0.000000 4 8 0 1.060463 1.374490 0.000000 5 1 0 0.694233 2.279018 0.000000 6 1 0 1.113893 -1.078188 0.888750 7 9 0 -0.573676 -1.769846 0.000000 8 1 0 1.113893 -1.078188 -0.888750 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6281198 3.8916906 2.9006772 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 59 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.1882340526 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 81 RedAO= T EigKep= 5.73D-03 NBF= 59 22 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 59 22 Initial guess from the checkpoint file: "/scratch/webmo-13362/379188/Gau-28045.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000923 Ang= -0.11 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (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") Keep R1 ints in memory in symmetry-blocked form, NReq=8454185. 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) = -328.299035254 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0080 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 -0.000126253 0.000000000 0.000121464 2 6 -0.000104736 0.000000000 0.000031373 3 8 0.000152401 0.000000000 -0.000015066 4 8 -0.000100746 0.000000000 -0.000062410 5 1 0.000094389 0.000000000 -0.000064932 6 1 0.000023054 0.000017090 0.000005272 7 9 0.000038838 0.000000000 -0.000020972 8 1 0.000023054 -0.000017090 0.000005272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152401 RMS 0.000063548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161188 RMS 0.000059745 Search for a local minimum. Step number 8 out of a maximum of 35 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 4 5 6 7 8 DE= -8.65D-06 DEPred=-8.37D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.94D-03 DXNew= 1.2000D+00 2.0811D-02 Trust test= 1.03D+00 RLast= 6.94D-03 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00657 0.01039 0.02239 0.07381 0.07484 Eigenvalues --- 0.16000 0.16222 0.17156 0.22499 0.24972 Eigenvalues --- 0.26989 0.31267 0.34244 0.34424 0.43958 Eigenvalues --- 0.52599 0.53668 1.00497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.72969603D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97870 0.02130 Iteration 1 RMS(Cart)= 0.00035738 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.14D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87293 -0.00012 0.00000 -0.00039 -0.00039 2.87255 R2 2.07335 0.00000 -0.00001 0.00000 -0.00001 2.07334 R3 2.59133 0.00005 -0.00011 0.00039 0.00028 2.59161 R4 2.07335 0.00000 -0.00001 0.00000 -0.00001 2.07334 R5 2.27550 0.00011 0.00001 0.00009 0.00010 2.27560 R6 2.56235 -0.00003 -0.00002 0.00002 0.00000 2.56234 R7 1.84410 -0.00006 -0.00001 -0.00009 -0.00011 1.84400 A1 1.90691 0.00000 0.00002 0.00002 0.00004 1.90695 A2 1.91947 -0.00002 0.00000 -0.00017 -0.00017 1.91930 A3 1.90691 0.00000 0.00002 0.00002 0.00004 1.90695 A4 1.92087 -0.00001 -0.00003 -0.00015 -0.00018 1.92069 A5 1.88844 0.00003 0.00003 0.00042 0.00045 1.88889 A6 1.92087 -0.00001 -0.00003 -0.00015 -0.00018 1.92069 A7 2.20139 -0.00007 0.00001 -0.00032 -0.00030 2.20108 A8 1.91311 -0.00006 -0.00004 -0.00013 -0.00017 1.91293 A9 2.16869 0.00013 0.00003 0.00045 0.00048 2.16917 A10 1.85887 -0.00016 -0.00002 -0.00094 -0.00095 1.85792 D1 -2.11012 0.00002 0.00003 0.00027 0.00030 -2.10983 D2 1.03147 0.00002 0.00003 0.00027 0.00030 1.03177 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.11012 -0.00002 -0.00003 -0.00027 -0.00030 2.10983 D6 -1.03147 -0.00002 -0.00003 -0.00027 -0.00030 -1.03177 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000915 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-1.843821D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5203 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.0972 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3713 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0972 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2041 -DE/DX = 0.0001 ! ! R6 R(2,4) 1.3559 -DE/DX = 0.0 ! ! R7 R(4,5) 0.9759 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 109.258 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.9776 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.258 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.0576 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.1997 -DE/DX = 0.0 ! ! A6 A(7,1,8) 110.0576 -DE/DX = 0.0 ! ! A7 A(1,2,3) 126.1301 -DE/DX = -0.0001 ! ! A8 A(1,2,4) 109.6129 -DE/DX = -0.0001 ! ! A9 A(3,2,4) 124.2571 -DE/DX = 0.0001 ! ! A10 A(2,4,5) 106.5053 -DE/DX = -0.0002 ! ! D1 D(6,1,2,3) -120.9012 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 59.0988 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 180.0 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 120.9012 -DE/DX = 0.0 ! ! D6 D(8,1,2,4) -59.0988 -DE/DX = 0.0 ! ! D7 D(1,2,4,5) 180.0 -DE/DX = 0.0 ! ! D8 D(3,2,4,5) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043255 0.000000 0.010821 2 6 0 -0.011231 0.000000 1.530774 3 8 0 0.976072 0.000000 2.220118 4 8 0 -1.278627 0.000000 2.012715 5 1 0 -1.205212 0.000000 2.985807 6 1 0 -0.582691 0.888750 -0.339764 7 9 0 1.235349 0.000000 -0.484721 8 1 0 -0.582691 -0.888750 -0.339764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520290 0.000000 3 O 2.433109 1.204143 0.000000 4 O 2.352387 1.355935 2.264217 0.000000 5 H 3.193851 1.882209 2.311769 0.975857 0.000000 6 H 1.097168 2.148338 3.126118 2.609283 3.498118 7 F 1.371273 2.369849 2.717237 3.543623 4.242747 8 H 1.097168 2.148338 3.126118 2.609283 3.498118 6 7 8 6 H 0.000000 7 F 2.028832 0.000000 8 H 1.777500 2.028832 0.000000 Stoichiometry C2H3FO2 Framework group CS[SG(C2HFO2),X(H2)] Deg. of freedom 12 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 0.493322 -0.908507 0.000000 2 6 0 0.000000 0.529518 0.000000 3 8 0 -1.150321 0.885499 0.000000 4 8 0 1.060463 1.374490 0.000000 5 1 0 0.694233 2.279018 0.000000 6 1 0 1.113893 -1.078188 0.888750 7 9 0 -0.573676 -1.769846 0.000000 8 1 0 1.113893 -1.078188 -0.888750 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6281198 3.8916906 2.9006772 ********************************************************************** 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') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.68975 -19.21196 -19.15518 -10.33505 -10.28574 Alpha occ. eigenvalues -- -1.20137 -1.11917 -1.03171 -0.76103 -0.62280 Alpha occ. eigenvalues -- -0.52948 -0.51659 -0.50349 -0.48380 -0.43981 Alpha occ. eigenvalues -- -0.42395 -0.36623 -0.35202 -0.33398 -0.28988 Alpha virt. eigenvalues -- -0.00299 0.05991 0.09380 0.13402 0.16242 Alpha virt. eigenvalues -- 0.22096 0.28598 0.35804 0.51807 0.51972 Alpha virt. eigenvalues -- 0.52650 0.60371 0.65513 0.66473 0.70646 Alpha virt. eigenvalues -- 0.76391 0.80407 0.84960 0.88347 0.91625 Alpha virt. eigenvalues -- 0.93596 0.95555 1.02184 1.05103 1.15979 Alpha virt. eigenvalues -- 1.24913 1.28739 1.34493 1.38328 1.42165 Alpha virt. eigenvalues -- 1.46846 1.54259 1.64995 1.68169 1.75939 Alpha virt. eigenvalues -- 1.75999 1.77365 1.81842 1.82288 1.89222 Alpha virt. eigenvalues -- 1.89342 1.97230 2.04864 2.09410 2.14984 Alpha virt. eigenvalues -- 2.19429 2.38507 2.41083 2.43096 2.44432 Alpha virt. eigenvalues -- 2.65392 2.69887 2.82120 2.94149 3.04231 Alpha virt. eigenvalues -- 3.07554 3.76116 4.04450 4.15350 4.28898 Alpha virt. eigenvalues -- 4.47526 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.912220 0.270843 -0.069429 -0.087083 0.009078 0.353043 2 C 0.270843 4.493637 0.602110 0.215500 0.000745 -0.040108 3 O -0.069429 0.602110 7.972604 -0.085216 0.011238 0.000277 4 O -0.087083 0.215500 -0.085216 8.292427 0.212894 0.006186 5 H 0.009078 0.000745 0.011238 0.212894 0.349691 -0.000492 6 H 0.353043 -0.040108 0.000277 0.006186 -0.000492 0.582582 7 F 0.267499 -0.023817 -0.001986 0.000757 -0.000061 -0.029374 8 H 0.353043 -0.040108 0.000277 0.006186 -0.000492 -0.044282 7 8 1 C 0.267499 0.353043 2 C -0.023817 -0.040108 3 O -0.001986 0.000277 4 O 0.000757 0.006186 5 H -0.000061 -0.000492 6 H -0.029374 -0.044282 7 F 9.098559 -0.029374 8 H -0.029374 0.582582 Mulliken charges: 1 1 C -0.009212 2 C 0.521198 3 O -0.429873 4 O -0.561650 5 H 0.417401 6 H 0.172169 7 F -0.282202 8 H 0.172169 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.335127 2 C 0.521198 3 O -0.429873 4 O -0.144249 7 F -0.282202 Electronic spatial extent (au): = 390.3479 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5938 Y= 1.0056 Z= 0.0000 Tot= 2.7819 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2943 YY= -24.3751 ZZ= -26.1254 XY= -0.4123 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0294 YY= 2.8899 ZZ= 1.1395 XY= -0.4123 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.7918 YYY= 16.5165 ZZZ= 0.0000 XYY= 5.4660 XXY= -6.2592 XXZ= 0.0000 XZZ= -0.7682 YZZ= -2.1854 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.4987 YYYY= -215.8954 ZZZZ= -26.5259 XXXY= -13.1678 XXXZ= 0.0000 YYYX= -2.4020 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -65.9954 XXZZ= -25.2195 YYZZ= -46.1086 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.3491 N-N= 1.761882340526D+02 E-N=-1.126375871661D+03 KE= 3.257008933742D+02 Symmetry A' KE= 3.088775758292D+02 Symmetry A" KE= 1.682331754497D+01 B after Tr= -0.088449 0.000000 0.039770 Rot= 0.999975 0.000000 -0.007094 0.000000 Ang= -0.81 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,4,B4,2,A3,1,D2,0 H,1,B5,2,A4,3,D3,0 F,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.52029029 B2=1.20414333 B3=1.35593475 B4=0.97585697 B5=1.09716794 B6=1.37127315 B7=1.09716794 A1=126.13008989 A2=109.61285862 A3=106.50534065 A4=109.25796829 A5=109.97759897 A6=109.25796829 D1=180. D2=180. D3=-120.90122202 D4=0. D5=120.90122202 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C2H3F1O2\BESSELMAN\23-May-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H4O2 fluoroaceti c acid Cs\\0,1\C,-0.0287084984,0.,0.0085897554\C,0.0033155805,0.,1.528 5427189\O,0.9906181909,0.,2.2178864049\O,-1.2640801287,0.,2.0104837474 \H,-1.1906651576,0.,2.9835752507\H,-0.5681446451,0.8887498837,-0.34199 51658\F,1.249895399,0.,-0.4869524894\H,-0.5681446451,-0.8887498837,-0. 3419951658\\Version=EM64L-G09RevD.01\State=1-A'\HF=-328.2990353\RMSD=8 .290e-09\RMSF=6.355e-05\Dipole=-1.0924737,0.,0.0661147\Quadrupole=-2.6 966193,0.8472192,1.8494001,0.,-1.2423245,0.\PG=CS [SG(C2H1F1O2),X(H2)] \\@ I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 0 hours 2 minutes 33.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 07:35:30 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-13362/379188/Gau-28045.chk" --------------------------- C2H4O2 fluoroacetic acid Cs --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0432549566,0.,0.0108211728 C,0,-0.0112308778,0.,1.5307741362 O,0,0.9760717327,0.,2.2201178222 O,0,-1.2786265869,0.,2.0127151647 H,0,-1.2052116158,0.,2.985806668 H,0,-0.5826911033,0.8887498837,-0.3397637485 F,0,1.2353489407,0.,-0.4847210721 H,0,-0.5826911033,-0.8887498837,-0.3397637485 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5203 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0972 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3713 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0972 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2041 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.3559 calculate D2E/DX2 analytically ! ! R7 R(4,5) 0.9759 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.258 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.9776 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 109.258 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.0576 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 108.1997 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 110.0576 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 126.1301 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 109.6129 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 124.2571 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 106.5053 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -120.9012 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) 59.0988 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 120.9012 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,4) -59.0988 calculate D2E/DX2 analytically ! ! D7 D(1,2,4,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(3,2,4,5) 0.0 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 -0.043255 0.000000 0.010821 2 6 0 -0.011231 0.000000 1.530774 3 8 0 0.976072 0.000000 2.220118 4 8 0 -1.278627 0.000000 2.012715 5 1 0 -1.205212 0.000000 2.985807 6 1 0 -0.582691 0.888750 -0.339764 7 9 0 1.235349 0.000000 -0.484721 8 1 0 -0.582691 -0.888750 -0.339764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520290 0.000000 3 O 2.433109 1.204143 0.000000 4 O 2.352387 1.355935 2.264217 0.000000 5 H 3.193851 1.882209 2.311769 0.975857 0.000000 6 H 1.097168 2.148338 3.126118 2.609283 3.498118 7 F 1.371273 2.369849 2.717237 3.543623 4.242747 8 H 1.097168 2.148338 3.126118 2.609283 3.498118 6 7 8 6 H 0.000000 7 F 2.028832 0.000000 8 H 1.777500 2.028832 0.000000 Stoichiometry C2H3FO2 Framework group CS[SG(C2HFO2),X(H2)] Deg. of freedom 12 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 0.493322 -0.908507 0.000000 2 6 0 0.000000 0.529518 0.000000 3 8 0 -1.150321 0.885499 0.000000 4 8 0 1.060463 1.374490 0.000000 5 1 0 0.694233 2.279018 0.000000 6 1 0 1.113893 -1.078188 0.888750 7 9 0 -0.573676 -1.769846 0.000000 8 1 0 1.113893 -1.078188 -0.888750 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6281198 3.8916906 2.9006772 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 59 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.1882340526 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 81 RedAO= T EigKep= 5.73D-03 NBF= 59 22 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 59 22 Initial guess from the checkpoint file: "/scratch/webmo-13362/379188/Gau-28045.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') (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') Keep R1 ints in memory in symmetry-blocked form, NReq=8454185. 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) = -328.299035254 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0080 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 81 NOA= 20 NOB= 20 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=8417051. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 5.08D-15 4.17D-09 XBig12= 2.66D+01 3.58D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 5.08D-15 4.17D-09 XBig12= 9.04D+00 7.17D-01. 24 vectors produced by pass 2 Test12= 5.08D-15 4.17D-09 XBig12= 6.15D-02 5.27D-02. 24 vectors produced by pass 3 Test12= 5.08D-15 4.17D-09 XBig12= 2.11D-04 2.78D-03. 24 vectors produced by pass 4 Test12= 5.08D-15 4.17D-09 XBig12= 2.53D-07 9.47D-05. 15 vectors produced by pass 5 Test12= 5.08D-15 4.17D-09 XBig12= 1.94D-10 2.96D-06. 3 vectors produced by pass 6 Test12= 5.08D-15 4.17D-09 XBig12= 1.87D-13 8.54D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 138 with 24 vectors. Isotropic polarizability for W= 0.000000 26.84 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') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.68975 -19.21196 -19.15518 -10.33505 -10.28574 Alpha occ. eigenvalues -- -1.20137 -1.11917 -1.03171 -0.76103 -0.62280 Alpha occ. eigenvalues -- -0.52948 -0.51659 -0.50349 -0.48380 -0.43981 Alpha occ. eigenvalues -- -0.42395 -0.36623 -0.35202 -0.33398 -0.28988 Alpha virt. eigenvalues -- -0.00299 0.05991 0.09380 0.13402 0.16242 Alpha virt. eigenvalues -- 0.22096 0.28598 0.35804 0.51807 0.51972 Alpha virt. eigenvalues -- 0.52650 0.60371 0.65513 0.66473 0.70646 Alpha virt. eigenvalues -- 0.76391 0.80407 0.84960 0.88347 0.91625 Alpha virt. eigenvalues -- 0.93596 0.95555 1.02184 1.05103 1.15979 Alpha virt. eigenvalues -- 1.24913 1.28739 1.34493 1.38328 1.42165 Alpha virt. eigenvalues -- 1.46846 1.54259 1.64995 1.68169 1.75939 Alpha virt. eigenvalues -- 1.75999 1.77365 1.81842 1.82288 1.89222 Alpha virt. eigenvalues -- 1.89342 1.97230 2.04864 2.09410 2.14984 Alpha virt. eigenvalues -- 2.19429 2.38507 2.41083 2.43096 2.44432 Alpha virt. eigenvalues -- 2.65392 2.69887 2.82120 2.94149 3.04231 Alpha virt. eigenvalues -- 3.07554 3.76116 4.04450 4.15350 4.28898 Alpha virt. eigenvalues -- 4.47526 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.912220 0.270843 -0.069429 -0.087083 0.009078 0.353043 2 C 0.270843 4.493636 0.602110 0.215500 0.000745 -0.040108 3 O -0.069429 0.602110 7.972604 -0.085216 0.011238 0.000277 4 O -0.087083 0.215500 -0.085216 8.292428 0.212894 0.006186 5 H 0.009078 0.000745 0.011238 0.212894 0.349691 -0.000492 6 H 0.353043 -0.040108 0.000277 0.006186 -0.000492 0.582582 7 F 0.267499 -0.023817 -0.001986 0.000757 -0.000061 -0.029374 8 H 0.353043 -0.040108 0.000277 0.006186 -0.000492 -0.044282 7 8 1 C 0.267499 0.353043 2 C -0.023817 -0.040108 3 O -0.001986 0.000277 4 O 0.000757 0.006186 5 H -0.000061 -0.000492 6 H -0.029374 -0.044282 7 F 9.098559 -0.029374 8 H -0.029374 0.582582 Mulliken charges: 1 1 C -0.009212 2 C 0.521198 3 O -0.429874 4 O -0.561650 5 H 0.417401 6 H 0.172169 7 F -0.282202 8 H 0.172169 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.335127 2 C 0.521198 3 O -0.429874 4 O -0.144249 7 F -0.282202 APT charges: 1 1 C 0.492688 2 C 1.039049 3 O -0.670680 4 O -0.688763 5 H 0.290329 6 H -0.017328 7 F -0.427967 8 H -0.017328 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.458032 2 C 1.039049 3 O -0.670680 4 O -0.398434 7 F -0.427967 Electronic spatial extent (au): = 390.3479 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5938 Y= 1.0056 Z= 0.0000 Tot= 2.7819 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2943 YY= -24.3751 ZZ= -26.1254 XY= -0.4123 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0294 YY= 2.8899 ZZ= 1.1395 XY= -0.4123 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.7918 YYY= 16.5165 ZZZ= 0.0000 XYY= 5.4660 XXY= -6.2592 XXZ= 0.0000 XZZ= -0.7682 YZZ= -2.1854 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.4987 YYYY= -215.8954 ZZZZ= -26.5259 XXXY= -13.1678 XXXZ= 0.0000 YYYX= -2.4020 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -65.9954 XXZZ= -25.2195 YYZZ= -46.1086 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.3491 N-N= 1.761882340526D+02 E-N=-1.126375871066D+03 KE= 3.257008932562D+02 Symmetry A' KE= 3.088775756192D+02 Symmetry A" KE= 1.682331763704D+01 Exact polarizability: 30.663 -0.441 30.763 0.000 0.000 19.091 Approx polarizability: 51.974 -0.538 38.014 0.000 0.000 26.063 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 --- -10.4258 0.0009 0.0010 0.0011 4.2306 8.6287 Low frequencies --- 86.1245 255.7993 460.7134 Diagonal vibrational polarizability: 6.2921848 8.5781959 23.3654968 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 -- 86.1210 255.7988 460.7134 Red. masses -- 2.9647 10.9361 6.7918 Frc consts -- 0.0130 0.4216 0.8494 IR Inten -- 3.8302 0.1586 10.5884 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.25 -0.14 0.09 0.00 -0.09 -0.21 0.00 2 6 0.00 0.00 0.04 -0.23 0.10 0.00 0.17 0.04 0.00 3 8 0.00 0.00 0.12 -0.10 0.51 0.00 0.20 0.12 0.00 4 8 0.00 0.00 -0.17 0.06 -0.23 0.00 -0.07 0.38 0.00 5 1 0.00 0.00 -0.20 0.38 -0.10 0.00 -0.61 0.17 0.00 6 1 -0.38 0.02 0.52 -0.07 0.31 -0.01 -0.11 -0.30 0.00 7 9 0.00 0.00 -0.18 0.26 -0.39 0.00 -0.11 -0.30 0.00 8 1 0.38 -0.02 0.52 -0.07 0.31 0.01 -0.11 -0.30 0.00 4 5 6 A" A' A" Frequencies -- 501.3032 637.0067 666.2132 Red. masses -- 1.6852 5.3263 1.4731 Frc consts -- 0.2495 1.2734 0.3852 IR Inten -- 18.9048 40.2664 121.6903 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.21 -0.17 0.00 0.00 0.00 -0.04 2 6 0.00 0.00 0.23 -0.02 -0.20 0.00 0.00 0.00 -0.14 3 8 0.00 0.00 -0.07 0.11 0.26 0.00 0.00 0.00 0.07 4 8 0.00 0.00 -0.02 -0.28 -0.12 0.00 0.00 0.00 0.11 5 1 0.00 0.00 -0.77 -0.68 -0.28 0.00 0.00 0.00 -0.92 6 1 0.24 -0.28 -0.20 0.19 -0.19 0.01 -0.14 0.18 0.09 7 9 0.00 0.00 -0.03 0.03 0.16 0.00 0.00 0.00 0.01 8 1 -0.24 0.28 -0.20 0.19 -0.19 -0.01 0.14 -0.18 0.09 7 8 9 A' A" A' Frequencies -- 869.2831 1055.4155 1136.1928 Red. masses -- 3.6282 2.0806 5.5651 Frc consts -- 1.6153 1.3655 4.2328 IR Inten -- 7.4242 0.1350 295.6570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 0.26 0.00 0.00 0.00 0.22 0.32 0.23 0.00 2 6 0.12 -0.12 0.00 0.00 0.00 -0.21 0.09 0.17 0.00 3 8 0.20 -0.06 0.00 0.00 0.00 0.04 0.10 -0.03 0.00 4 8 -0.09 -0.08 0.00 0.00 0.00 0.03 -0.20 -0.12 0.00 5 1 -0.55 -0.26 0.00 0.00 0.00 0.01 0.62 0.20 0.00 6 1 -0.17 0.42 -0.02 0.54 -0.33 -0.23 0.27 0.21 0.01 7 9 0.04 -0.01 0.00 0.00 0.00 -0.04 -0.23 -0.17 0.00 8 1 -0.17 0.42 0.02 -0.54 0.33 -0.23 0.27 0.21 -0.01 10 11 12 A' A" A' Frequencies -- 1175.6569 1264.7626 1341.4984 Red. masses -- 2.6427 1.0813 1.6360 Frc consts -- 2.1521 1.0191 1.7347 IR Inten -- 80.8672 0.6046 23.4254 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.09 0.00 0.00 0.00 0.04 -0.03 -0.06 0.00 2 6 -0.09 -0.18 0.00 0.00 0.00 0.05 -0.07 -0.18 0.00 3 8 -0.07 0.03 0.00 0.00 0.00 -0.01 0.06 0.01 0.00 4 8 0.17 0.06 0.00 0.00 0.00 -0.01 -0.03 0.08 0.00 5 1 -0.67 -0.26 0.00 0.00 0.00 0.01 0.71 0.34 0.00 6 1 0.19 0.37 0.02 0.34 0.62 -0.06 0.03 0.40 0.05 7 9 -0.11 -0.05 0.00 0.00 0.00 -0.04 0.00 0.01 0.00 8 1 0.19 0.37 -0.02 -0.34 -0.62 -0.06 0.03 0.40 -0.05 13 14 15 A' A' A' Frequencies -- 1453.1477 1517.7736 1883.2967 Red. masses -- 1.7976 1.0918 10.4076 Frc consts -- 2.2365 1.4819 21.7489 IR Inten -- 8.3810 5.8984 277.5603 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.19 0.00 0.08 0.02 0.00 -0.03 0.05 0.00 2 6 -0.07 -0.16 0.00 -0.01 -0.01 0.00 0.69 -0.27 0.00 3 8 0.02 0.02 0.00 0.01 0.00 0.00 -0.44 0.15 0.00 4 8 0.01 0.04 0.00 0.00 0.00 0.00 -0.06 0.01 0.00 5 1 0.25 0.13 0.00 -0.01 0.00 0.00 0.40 0.17 0.00 6 1 -0.03 -0.64 -0.14 -0.56 0.00 0.42 -0.06 0.11 0.05 7 9 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 8 1 -0.03 -0.64 0.14 -0.56 0.00 -0.42 -0.06 0.11 -0.05 16 17 18 A' A" A' Frequencies -- 3056.4465 3099.4880 3688.9909 Red. masses -- 1.0563 1.1078 1.0642 Frc consts -- 5.8139 6.2704 8.5330 IR Inten -- 16.5562 18.4402 55.7532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.02 -0.06 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.35 0.93 0.00 6 1 0.38 -0.11 0.58 0.40 -0.13 0.57 0.00 0.00 0.00 7 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.38 -0.11 -0.58 -0.40 0.13 0.57 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 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 9 and mass 18.99840 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 78.01171 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 169.808135 463.742206 622.179254 X 0.251317 0.967905 0.000000 Y 0.967905 -0.251317 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.51007 0.18677 0.13921 Rotational constants (GHZ): 10.62812 3.89169 2.90068 Zero-point vibrational energy 144443.7 (Joules/Mol) 34.52288 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 123.91 368.04 662.86 721.26 916.51 (Kelvin) 958.53 1250.70 1518.51 1634.73 1691.51 1819.71 1930.11 2090.75 2183.73 2709.64 4397.54 4459.47 5307.63 Zero-point correction= 0.055016 (Hartree/Particle) Thermal correction to Energy= 0.059998 Thermal correction to Enthalpy= 0.060942 Thermal correction to Gibbs Free Energy= 0.026551 Sum of electronic and zero-point Energies= -328.244020 Sum of electronic and thermal Energies= -328.239037 Sum of electronic and thermal Enthalpies= -328.238093 Sum of electronic and thermal Free Energies= -328.272485 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 37.649 15.916 72.383 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.978 Rotational 0.889 2.981 25.397 Vibrational 35.872 9.954 8.009 Vibration 1 0.601 1.959 3.746 Vibration 2 0.666 1.753 1.690 Vibration 3 0.819 1.337 0.764 Vibration 4 0.857 1.247 0.655 Q Log10(Q) Ln(Q) Total Bot 0.613137D-12 -12.212443 -28.120188 Total V=0 0.123873D+14 13.092977 30.147694 Vib (Bot) 0.285720D-24 -24.544059 -56.514785 Vib (Bot) 1 0.238898D+01 0.378212 0.870864 Vib (Bot) 2 0.760873D+00 -0.118688 -0.273289 Vib (Bot) 3 0.368966D+00 -0.433013 -0.997050 Vib (Bot) 4 0.327472D+00 -0.484825 -1.116352 Vib (V=0) 0.577246D+01 0.761361 1.753098 Vib (V=0) 1 0.294074D+01 0.468456 1.078661 Vib (V=0) 2 0.141045D+01 0.149359 0.343912 Vib (V=0) 3 0.112140D+01 0.049760 0.114577 Vib (V=0) 4 0.109769D+01 0.040481 0.093212 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270829D+08 7.432695 17.114412 Rotational 0.792359D+05 4.898922 11.280184 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126188 0.000000000 0.000121472 2 6 -0.000104680 0.000000000 0.000031389 3 8 0.000152331 0.000000000 -0.000015112 4 8 -0.000100726 0.000000000 -0.000062390 5 1 0.000094378 0.000000000 -0.000064940 6 1 0.000023036 0.000017097 0.000005269 7 9 0.000038814 0.000000000 -0.000020958 8 1 0.000023036 -0.000017097 0.000005269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152331 RMS 0.000063530 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000161168 RMS 0.000059736 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 --- 0.00168 0.02063 0.04496 0.06777 0.09251 Eigenvalues --- 0.14025 0.14598 0.14987 0.17589 0.23295 Eigenvalues --- 0.26366 0.32828 0.33313 0.33590 0.40213 Eigenvalues --- 0.43522 0.49631 0.92140 Angle between quadratic step and forces= 36.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031014 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.34D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87293 -0.00012 0.00000 -0.00038 -0.00038 2.87255 R2 2.07335 0.00000 0.00000 -0.00002 -0.00002 2.07333 R3 2.59133 0.00005 0.00000 0.00022 0.00022 2.59155 R4 2.07335 0.00000 0.00000 -0.00002 -0.00002 2.07333 R5 2.27550 0.00011 0.00000 0.00013 0.00013 2.27563 R6 2.56235 -0.00003 0.00000 -0.00003 -0.00003 2.56232 R7 1.84410 -0.00006 0.00000 -0.00008 -0.00008 1.84403 A1 1.90691 0.00000 0.00000 0.00010 0.00010 1.90702 A2 1.91947 -0.00002 0.00000 -0.00011 -0.00011 1.91936 A3 1.90691 0.00000 0.00000 0.00010 0.00010 1.90702 A4 1.92087 -0.00001 0.00000 -0.00023 -0.00023 1.92064 A5 1.88844 0.00003 0.00000 0.00036 0.00036 1.88880 A6 1.92087 -0.00001 0.00000 -0.00023 -0.00023 1.92064 A7 2.20139 -0.00007 0.00000 -0.00029 -0.00029 2.20110 A8 1.91311 -0.00006 0.00000 -0.00003 -0.00003 1.91307 A9 2.16869 0.00013 0.00000 0.00032 0.00032 2.16902 A10 1.85887 -0.00016 0.00000 -0.00082 -0.00082 1.85805 D1 -2.11012 0.00002 0.00000 0.00028 0.00028 -2.10984 D2 1.03147 0.00002 0.00000 0.00028 0.00028 1.03175 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.11012 -0.00002 0.00000 -0.00028 -0.00028 2.10984 D6 -1.03147 -0.00002 0.00000 -0.00028 -0.00028 -1.03175 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000908 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-1.555464D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5203 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.0972 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3713 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0972 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2041 -DE/DX = 0.0001 ! ! R6 R(2,4) 1.3559 -DE/DX = 0.0 ! ! R7 R(4,5) 0.9759 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 109.258 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.9776 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.258 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.0576 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.1997 -DE/DX = 0.0 ! ! A6 A(7,1,8) 110.0576 -DE/DX = 0.0 ! ! A7 A(1,2,3) 126.1301 -DE/DX = -0.0001 ! ! A8 A(1,2,4) 109.6129 -DE/DX = -0.0001 ! ! A9 A(3,2,4) 124.2571 -DE/DX = 0.0001 ! ! A10 A(2,4,5) 106.5053 -DE/DX = -0.0002 ! ! D1 D(6,1,2,3) -120.9012 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 59.0988 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 180.0 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 120.9012 -DE/DX = 0.0 ! ! D6 D(8,1,2,4) -59.0988 -DE/DX = 0.0 ! ! D7 D(1,2,4,5) 180.0 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 07:35:36 2019.