Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/261967/Gau-957388.inp" -scrdir="/scratch/webmo-1704971/261967/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 957389. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 15-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- C4H7O2Cl ethyl chloroacetate ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 5 A7 6 D6 0 H 4 B9 5 A8 6 D7 0 O 2 B10 1 A9 3 D8 0 Cl 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.54 B2 1.5 B3 1.5 B4 1.54 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.275 B11 1.76 B12 1.09 B13 1.09 A1 120. A2 120. A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 120. A10 109.47122 A11 109.47122 A12 109.47122 D1 -180. D2 180. D3 180. D4 -60. D5 60. D6 60. D7 -60. D8 180. D9 180. D10 -60. D11 60. 9 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,12) 1.76 estimate D2E/DX2 ! ! R3 R(1,13) 1.09 estimate D2E/DX2 ! ! R4 R(1,14) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(2,11) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.5 estimate D2E/DX2 ! ! R8 R(4,5) 1.54 estimate D2E/DX2 ! ! R9 R(4,9) 1.09 estimate D2E/DX2 ! ! R10 R(4,10) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.09 estimate D2E/DX2 ! ! R12 R(5,7) 1.09 estimate D2E/DX2 ! ! R13 R(5,8) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(12,1,13) 109.4712 estimate D2E/DX2 ! ! A5 A(12,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(13,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,11) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,11) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A12 A(3,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(3,4,10) 109.4712 estimate D2E/DX2 ! ! A14 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A15 A(5,4,10) 109.4712 estimate D2E/DX2 ! ! A16 A(9,4,10) 109.4712 estimate D2E/DX2 ! ! A17 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A18 A(4,5,7) 109.4712 estimate D2E/DX2 ! ! A19 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A20 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A21 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A22 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! D1 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(12,1,2,11) 0.0 estimate D2E/DX2 ! ! D3 D(13,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(13,1,2,11) 120.0 estimate D2E/DX2 ! ! D5 D(14,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(14,1,2,11) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(11,2,3,4) 0.0 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,4,9) -60.0 estimate D2E/DX2 ! ! D11 D(2,3,4,10) 60.0 estimate D2E/DX2 ! ! D12 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D13 D(3,4,5,7) -60.0 estimate D2E/DX2 ! ! D14 D(3,4,5,8) 60.0 estimate D2E/DX2 ! ! D15 D(9,4,5,6) 60.0 estimate D2E/DX2 ! ! D16 D(9,4,5,7) 180.0 estimate D2E/DX2 ! ! D17 D(9,4,5,8) -60.0 estimate D2E/DX2 ! ! D18 D(10,4,5,6) -60.0 estimate D2E/DX2 ! ! D19 D(10,4,5,7) 60.0 estimate D2E/DX2 ! ! D20 D(10,4,5,8) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 65 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 8 0 1.299038 0.000000 2.290000 4 6 0 1.299038 0.000000 3.790000 5 6 0 2.750964 0.000000 4.303333 6 1 0 2.750964 0.000000 5.393333 7 1 0 3.264795 -0.889981 3.940000 8 1 0 3.264795 0.889981 3.940000 9 1 0 0.785207 0.889981 4.153333 10 1 0 0.785207 -0.889981 4.153333 11 8 0 -1.104182 0.000000 2.177500 12 17 0 -1.659344 0.000000 -0.586667 13 1 0 0.513831 0.889981 -0.363333 14 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 O 2.632793 1.500000 0.000000 4 C 4.006445 2.598076 1.500000 0.000000 5 C 5.107493 3.899207 2.482257 1.540000 0.000000 6 H 6.054407 4.734552 3.426188 2.163046 1.090000 7 H 5.193703 4.148609 2.716389 2.163046 1.090000 8 H 5.193703 4.148609 2.716389 2.163046 1.090000 9 H 4.319583 2.870214 2.127933 1.090000 2.163046 10 H 4.319583 2.870214 2.127933 1.090000 2.163046 11 O 2.441460 1.275000 2.405852 2.894067 4.402422 12 Cl 1.760000 2.697431 4.126407 5.282730 6.585052 13 H 1.090000 2.163046 2.906681 4.319583 5.251153 14 H 1.090000 2.163046 2.906681 4.319583 5.251153 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779963 0.000000 9 H 2.488748 3.059760 2.488748 0.000000 10 H 2.488748 2.488748 3.059760 1.779963 0.000000 11 O 5.020332 4.794417 4.794417 2.875026 2.875026 12 Cl 7.430425 6.747586 6.747586 5.406986 5.406986 13 H 6.239875 5.408766 5.107493 4.524812 4.862323 14 H 6.239875 5.107493 5.408766 4.862323 4.524812 11 12 13 14 11 O 0.000000 12 Cl 2.819365 0.000000 13 H 3.140998 2.358948 0.000000 14 H 3.140998 2.358948 1.779963 0.000000 Stoichiometry C4H7ClO2 Framework group CS[SG(C4HClO2),X(H6)] Deg. of freedom 22 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 -1.488624 0.684224 -0.000000 2 6 0 -0.036698 0.170891 -0.000000 3 8 0 0.237396 -1.303854 0.000000 4 6 0 1.651610 -1.803854 0.000000 5 6 0 1.651610 -3.343854 0.000000 6 1 0 2.679272 -3.707187 0.000000 7 1 0 1.137779 -3.707187 0.889981 8 1 0 1.137779 -3.707187 -0.889981 9 1 0 2.165441 -1.440521 -0.889981 10 1 0 2.165441 -1.440521 0.889981 11 8 0 0.932404 0.999424 -0.000000 12 17 0 -1.488624 2.444224 -0.000000 13 1 0 -2.002454 0.320891 -0.889981 14 1 0 -2.002454 0.320891 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5149093 0.7935911 0.7360619 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 176 symmetry adapted cartesian basis functions of A' symmetry. There are 77 symmetry adapted cartesian basis functions of A" symmetry. There are 162 symmetry adapted basis functions of A' symmetry. There are 77 symmetry adapted basis functions of A" symmetry. 239 basis functions, 367 primitive gaussians, 253 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 349.2092952716 Hartrees. NAtoms= 14 NActive= 14 NUniq= 11 SFac= 1.62D+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= 239 RedAO= T EigKep= 3.06D-05 NBF= 162 77 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 162 77 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (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'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -767.391831644 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0038 ********************************************************************** 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") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (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 -- -101.55634 -19.17582 -19.13698 -10.33957 -10.26826 Alpha occ. eigenvalues -- -10.24151 -10.17981 -9.47082 -7.23604 -7.22523 Alpha occ. eigenvalues -- -7.22513 -1.06363 -1.00174 -0.88148 -0.77750 Alpha occ. eigenvalues -- -0.72907 -0.63895 -0.57307 -0.52075 -0.50329 Alpha occ. eigenvalues -- -0.48338 -0.46991 -0.44320 -0.41283 -0.40988 Alpha occ. eigenvalues -- -0.40600 -0.37219 -0.35747 -0.31752 -0.31702 Alpha occ. eigenvalues -- -0.30770 -0.29072 Alpha virt. eigenvalues -- -0.04498 -0.01635 0.00135 0.01032 0.02974 Alpha virt. eigenvalues -- 0.03165 0.04255 0.04714 0.05157 0.06753 Alpha virt. eigenvalues -- 0.07131 0.07994 0.08412 0.08574 0.09769 Alpha virt. eigenvalues -- 0.10043 0.10551 0.11495 0.12977 0.15107 Alpha virt. eigenvalues -- 0.15125 0.16438 0.17111 0.18224 0.18313 Alpha virt. eigenvalues -- 0.18599 0.19616 0.20200 0.21330 0.22255 Alpha virt. eigenvalues -- 0.23271 0.24088 0.25674 0.25729 0.27274 Alpha virt. eigenvalues -- 0.28463 0.28863 0.31264 0.34095 0.34705 Alpha virt. eigenvalues -- 0.36306 0.37078 0.39004 0.39338 0.41991 Alpha virt. eigenvalues -- 0.43716 0.44103 0.44866 0.45534 0.46265 Alpha virt. eigenvalues -- 0.47350 0.47910 0.50359 0.51146 0.53216 Alpha virt. eigenvalues -- 0.53747 0.54797 0.57603 0.57751 0.58588 Alpha virt. eigenvalues -- 0.60553 0.61944 0.62584 0.64661 0.65983 Alpha virt. eigenvalues -- 0.68934 0.69904 0.70133 0.73484 0.75174 Alpha virt. eigenvalues -- 0.77354 0.79793 0.80997 0.82165 0.85394 Alpha virt. eigenvalues -- 0.89029 0.90983 0.92904 0.97114 0.99451 Alpha virt. eigenvalues -- 1.03774 1.06652 1.07692 1.08323 1.10088 Alpha virt. eigenvalues -- 1.11459 1.12266 1.13625 1.16325 1.17586 Alpha virt. eigenvalues -- 1.20009 1.21003 1.23619 1.24397 1.25702 Alpha virt. eigenvalues -- 1.29095 1.33621 1.38758 1.43533 1.43818 Alpha virt. eigenvalues -- 1.49286 1.52345 1.53005 1.58573 1.59526 Alpha virt. eigenvalues -- 1.66455 1.70056 1.70525 1.72873 1.77277 Alpha virt. eigenvalues -- 1.82251 1.84611 1.85548 1.95009 1.97160 Alpha virt. eigenvalues -- 2.01711 2.02671 2.06650 2.13605 2.17500 Alpha virt. eigenvalues -- 2.18727 2.19389 2.20309 2.25140 2.27741 Alpha virt. eigenvalues -- 2.28355 2.33056 2.34223 2.37097 2.37410 Alpha virt. eigenvalues -- 2.38101 2.38589 2.41231 2.42509 2.44171 Alpha virt. eigenvalues -- 2.44879 2.50257 2.51191 2.52902 2.55631 Alpha virt. eigenvalues -- 2.65605 2.66687 2.69339 2.71942 2.74687 Alpha virt. eigenvalues -- 2.78221 2.81715 2.82275 2.84788 3.04872 Alpha virt. eigenvalues -- 3.09764 3.14453 3.20746 3.22041 3.22891 Alpha virt. eigenvalues -- 3.24999 3.29221 3.33814 3.35044 3.37503 Alpha virt. eigenvalues -- 3.39702 3.41884 3.42213 3.43158 3.48085 Alpha virt. eigenvalues -- 3.51556 3.52545 3.53687 3.57117 3.62848 Alpha virt. eigenvalues -- 3.66089 3.78572 3.85702 3.99005 4.14286 Alpha virt. eigenvalues -- 4.18453 4.21206 4.21775 4.23622 4.39923 Alpha virt. eigenvalues -- 4.98271 5.03743 5.18408 5.22180 5.51392 Alpha virt. eigenvalues -- 5.84507 6.74648 6.83561 6.91743 6.94813 Alpha virt. eigenvalues -- 6.96763 7.05712 7.14585 7.22154 7.38995 Alpha virt. eigenvalues -- 7.44670 9.77850 23.78490 23.84609 23.89793 Alpha virt. eigenvalues -- 24.00758 25.88960 26.00707 27.01335 49.92617 Alpha virt. eigenvalues -- 49.96127 215.77138 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.726936 -0.290266 -0.119316 -0.052994 -0.034431 0.000418 2 C -0.290266 5.350532 0.278617 -0.166443 0.048534 0.002706 3 O -0.119316 0.278617 8.272947 0.149327 -0.049775 0.008672 4 C -0.052994 -0.166443 0.149327 5.275482 -0.045415 -0.042076 5 C -0.034431 0.048534 -0.049775 -0.045415 5.358459 0.408047 6 H 0.000418 0.002706 0.008672 -0.042076 0.408047 0.551062 7 H 0.000410 -0.002985 -0.001189 -0.033750 0.411929 -0.026558 8 H 0.000410 -0.002985 -0.001189 -0.033750 0.411929 -0.026558 9 H 0.001768 -0.004807 -0.035127 0.424685 -0.039483 -0.003105 10 H 0.001768 -0.004807 -0.035127 0.424685 -0.039483 -0.003105 11 O -0.132208 0.538858 -0.063900 -0.030639 0.021813 0.000278 12 Cl 0.212600 0.091818 0.004501 -0.014898 -0.003940 0.000004 13 H 0.439006 -0.073581 0.005178 0.000606 -0.001224 -0.000000 14 H 0.439006 -0.073581 0.005178 0.000606 -0.001224 -0.000000 7 8 9 10 11 12 1 C 0.000410 0.000410 0.001768 0.001768 -0.132208 0.212600 2 C -0.002985 -0.002985 -0.004807 -0.004807 0.538858 0.091818 3 O -0.001189 -0.001189 -0.035127 -0.035127 -0.063900 0.004501 4 C -0.033750 -0.033750 0.424685 0.424685 -0.030639 -0.014898 5 C 0.411929 0.411929 -0.039483 -0.039483 0.021813 -0.003940 6 H -0.026558 -0.026558 -0.003105 -0.003105 0.000278 0.000004 7 H 0.556418 -0.029912 0.007107 -0.007369 -0.000113 -0.000025 8 H -0.029912 0.556418 -0.007369 0.007107 -0.000113 -0.000025 9 H 0.007107 -0.007369 0.563982 -0.040689 0.001639 -0.000149 10 H -0.007369 0.007107 -0.040689 0.563982 0.001639 -0.000149 11 O -0.000113 -0.000113 0.001639 0.001639 8.096246 -0.060683 12 Cl -0.000025 -0.000025 -0.000149 -0.000149 -0.060683 16.871239 13 H 0.000004 -0.000014 0.000013 -0.000020 -0.002318 -0.043512 14 H -0.000014 0.000004 -0.000020 0.000013 -0.002318 -0.043512 13 14 1 C 0.439006 0.439006 2 C -0.073581 -0.073581 3 O 0.005178 0.005178 4 C 0.000606 0.000606 5 C -0.001224 -0.001224 6 H -0.000000 -0.000000 7 H 0.000004 -0.000014 8 H -0.000014 0.000004 9 H 0.000013 -0.000020 10 H -0.000020 0.000013 11 O -0.002318 -0.002318 12 Cl -0.043512 -0.043512 13 H 0.542254 -0.036749 14 H -0.036749 0.542254 Mulliken charges: 1 1 C -0.193108 2 C 0.308389 3 O -0.418798 4 C 0.144574 5 C -0.445737 6 H 0.130215 7 H 0.126045 8 H 0.126045 9 H 0.131555 10 H 0.131555 11 O -0.368183 12 Cl -0.013269 13 H 0.170358 14 H 0.170358 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147609 2 C 0.308389 3 O -0.418798 4 C 0.407683 5 C -0.063431 11 O -0.368183 12 Cl -0.013269 Electronic spatial extent (au): = 1469.7276 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5771 Y= -3.0540 Z= 0.0000 Tot= 3.1081 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.7344 YY= -51.4105 ZZ= -47.8996 XY= -4.4210 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6137 YY= -3.0623 ZZ= 0.4486 XY= -4.4210 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6498 YYY= -4.0536 ZZZ= -0.0000 XYY= 12.5768 XXY= -12.5887 XXZ= 0.0000 XZZ= -1.2929 YZZ= 0.4524 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -590.0003 YYYY= -1223.9791 ZZZZ= -69.6996 XXXY= 321.8849 XXXZ= 0.0000 YYYX= 311.0098 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -305.4300 XXZZ= -107.6367 YYZZ= -223.1888 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 111.5930 N-N= 3.492092952716D+02 E-N=-2.510803126770D+03 KE= 7.644880327492D+02 Symmetry A' KE= 7.041596090707D+02 Symmetry A" KE= 6.032842367851D+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 0.022606961 -0.000000000 0.022266277 2 6 -0.053134597 0.000000001 0.100967762 3 8 -0.042613324 0.000000000 -0.034754858 4 6 -0.000943505 -0.000000000 -0.009646653 5 6 -0.011995177 -0.000000000 -0.018774388 6 1 -0.001343145 0.000000000 0.000469778 7 1 0.002811210 0.000353783 0.001396556 8 1 0.002811210 -0.000353783 0.001396556 9 1 -0.003895732 -0.000753132 -0.004134099 10 1 -0.003895732 0.000753132 -0.004134099 11 8 0.095195172 -0.000000001 -0.045401402 12 17 -0.006446768 -0.000000000 -0.008721244 13 1 0.000421714 -0.001315143 -0.000465093 14 1 0.000421714 0.001315143 -0.000465093 ------------------------------------------------------------------- Cartesian Forces: Max 0.100967762 RMS 0.026264075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105141940 RMS 0.021016207 Search for a local minimum. Step number 1 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00270 0.00369 0.00369 Eigenvalues --- 0.05007 0.05720 0.05720 0.05774 0.07243 Eigenvalues --- 0.07548 0.10955 0.13589 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22065 0.22528 Eigenvalues --- 0.25000 0.25000 0.25000 0.28519 0.28519 Eigenvalues --- 0.29539 0.32377 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.74643 RFO step: Lambda=-5.27463338D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.825 Iteration 1 RMS(Cart)= 0.11986154 RMS(Int)= 0.00228097 Iteration 2 RMS(Cart)= 0.00248173 RMS(Int)= 0.00024755 Iteration 3 RMS(Cart)= 0.00001084 RMS(Int)= 0.00024752 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024752 ClnCor: largest displacement from symmetrization is 9.15D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01262 0.00000 -0.03082 -0.03082 2.87936 R2 3.32592 0.00899 0.00000 0.02131 0.02131 3.34722 R3 2.05980 -0.00072 0.00000 -0.00148 -0.00148 2.05832 R4 2.05980 -0.00072 0.00000 -0.00148 -0.00148 2.05832 R5 2.83459 -0.08524 0.00000 -0.18688 -0.18688 2.64771 R6 2.40940 -0.10514 0.00000 -0.10860 -0.10860 2.30080 R7 2.83459 -0.03343 0.00000 -0.07329 -0.07329 2.76130 R8 2.91018 -0.01244 0.00000 -0.03040 -0.03040 2.87978 R9 2.05980 -0.00016 0.00000 -0.00032 -0.00032 2.05948 R10 2.05980 -0.00016 0.00000 -0.00032 -0.00032 2.05948 R11 2.05980 0.00047 0.00000 0.00097 0.00097 2.06077 R12 2.05980 0.00057 0.00000 0.00118 0.00118 2.06098 R13 2.05980 0.00057 0.00000 0.00118 0.00118 2.06098 A1 1.91063 0.01530 0.00000 0.04731 0.04716 1.95779 A2 1.91063 -0.00183 0.00000 -0.00608 -0.00621 1.90442 A3 1.91063 -0.00183 0.00000 -0.00608 -0.00621 1.90442 A4 1.91063 -0.00490 0.00000 -0.01105 -0.01120 1.89944 A5 1.91063 -0.00490 0.00000 -0.01105 -0.01120 1.89944 A6 1.91063 -0.00184 0.00000 -0.01305 -0.01317 1.89747 A7 2.09440 -0.03959 0.00000 -0.10794 -0.10794 1.98646 A8 2.09440 0.02977 0.00000 0.08116 0.08116 2.17556 A9 2.09440 0.00982 0.00000 0.02677 0.02677 2.12117 A10 2.09440 -0.03426 0.00000 -0.09342 -0.09342 2.00097 A11 1.91063 -0.01306 0.00000 -0.04137 -0.04107 1.86956 A12 1.91063 0.00046 0.00000 -0.00936 -0.00894 1.90169 A13 1.91063 0.00046 0.00000 -0.00936 -0.00894 1.90169 A14 1.91063 0.00785 0.00000 0.03315 0.03261 1.94324 A15 1.91063 0.00785 0.00000 0.03315 0.03261 1.94324 A16 1.91063 -0.00356 0.00000 -0.00621 -0.00722 1.90341 A17 1.91063 -0.00368 0.00000 -0.01597 -0.01589 1.89474 A18 1.91063 0.00434 0.00000 0.01771 0.01761 1.92824 A19 1.91063 0.00434 0.00000 0.01771 0.01761 1.92824 A20 1.91063 -0.00092 0.00000 -0.00524 -0.00516 1.90547 A21 1.91063 -0.00092 0.00000 -0.00524 -0.00516 1.90547 A22 1.91063 -0.00318 0.00000 -0.00895 -0.00921 1.90142 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04720 0.00224 0.00000 0.01171 0.01172 -1.03547 D4 2.09440 0.00224 0.00000 0.01171 0.01172 2.10612 D5 1.04720 -0.00224 0.00000 -0.01171 -0.01172 1.03547 D6 -2.09440 -0.00224 0.00000 -0.01171 -0.01172 -2.10612 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 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.04720 0.00190 0.00000 0.00953 0.00973 -1.03747 D11 1.04720 -0.00190 0.00000 -0.00953 -0.00973 1.03747 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 -1.04720 -0.00071 0.00000 -0.00536 -0.00545 -1.05265 D14 1.04720 0.00071 0.00000 0.00536 0.00545 1.05265 D15 1.04720 0.00263 0.00000 0.01650 0.01690 1.06410 D16 3.14159 0.00191 0.00000 0.01113 0.01145 -3.13015 D17 -1.04720 0.00334 0.00000 0.02186 0.02235 -1.02484 D18 -1.04720 -0.00263 0.00000 -0.01650 -0.01690 -1.06410 D19 1.04720 -0.00334 0.00000 -0.02186 -0.02235 1.02484 D20 -3.14159 -0.00191 0.00000 -0.01113 -0.01145 3.13015 Item Value Threshold Converged? Maximum Force 0.105142 0.000450 NO RMS Force 0.021016 0.000300 NO Maximum Displacement 0.295032 0.001800 NO RMS Displacement 0.119741 0.001200 NO Predicted change in Energy=-2.801828D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055568 -0.000000 0.133087 2 6 0 0.008486 0.000000 1.656052 3 8 0 1.272193 -0.000000 2.261151 4 6 0 1.248245 0.000000 3.722174 5 6 0 2.697103 -0.000000 4.194534 6 1 0 2.706687 0.000000 5.285003 7 1 0 3.216745 -0.887580 3.831725 8 1 0 3.216745 0.887580 3.831725 9 1 0 0.718498 0.887564 4.067610 10 1 0 0.718498 -0.887564 4.067610 11 8 0 -1.014012 0.000000 2.317019 12 17 0 -1.563276 0.000000 -0.585771 13 1 0 0.591332 0.885181 -0.207209 14 1 0 0.591332 -0.885181 -0.207209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523693 0.000000 3 O 2.451293 1.401107 0.000000 4 C 3.782066 2.409535 1.461219 0.000000 5 C 4.844900 3.697641 2.401736 1.523914 0.000000 6 H 5.794021 4.522121 3.346857 2.137637 1.090512 7 H 4.945782 3.976716 2.652504 2.162126 1.090622 8 H 4.945782 3.976716 2.652504 2.162126 1.090622 9 H 4.087507 2.665989 2.087496 1.089829 2.172270 10 H 4.087507 2.665989 2.087496 1.089829 2.172270 11 O 2.431782 1.217530 2.286888 2.663131 4.159019 12 Cl 1.771274 2.737920 4.018066 5.144224 6.403292 13 H 1.089215 2.143595 2.709229 4.081070 4.959149 14 H 1.089215 2.143595 2.709229 4.081070 4.959149 6 7 8 9 10 6 H 0.000000 7 H 1.777632 0.000000 8 H 1.777632 1.775161 0.000000 9 H 2.494537 3.073762 2.509358 0.000000 10 H 2.494537 2.509358 3.073762 1.775129 0.000000 11 O 4.759468 4.580549 4.580549 2.618001 2.618001 12 Cl 7.259379 6.568916 6.568916 5.258157 5.258157 13 H 5.951695 5.133075 4.817238 4.276711 4.629565 14 H 5.951695 4.817238 5.133075 4.629565 4.276711 11 12 13 14 11 O 0.000000 12 Cl 2.954299 0.000000 13 H 3.119680 2.359913 0.000000 14 H 3.119680 2.359913 1.770362 0.000000 Stoichiometry C4H7ClO2 Framework group CS[SG(C4HClO2),X(H6)] Deg. of freedom 22 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 -1.520013 0.062465 0.000000 2 6 0 0.000000 0.168295 -0.000000 3 8 0 0.653425 -1.071114 0.000000 4 6 0 2.112435 -0.990790 -0.000000 5 6 0 2.640367 -2.420336 0.000000 6 1 0 3.730393 -2.387823 0.000000 7 1 0 2.297885 -2.953594 0.887580 8 1 0 2.297885 -2.953594 -0.887580 9 1 0 2.437166 -0.448105 -0.887564 10 1 0 2.437166 -0.448105 0.887564 11 8 0 0.621008 1.215544 -0.000000 12 17 0 -2.300820 1.652356 -0.000000 13 1 0 -1.839376 -0.486035 -0.885181 14 1 0 -1.839376 -0.486035 0.885181 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4951084 0.8445191 0.7794217 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 176 symmetry adapted cartesian basis functions of A' symmetry. There are 77 symmetry adapted cartesian basis functions of A" symmetry. There are 162 symmetry adapted basis functions of A' symmetry. There are 77 symmetry adapted basis functions of A" symmetry. 239 basis functions, 367 primitive gaussians, 253 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 357.3341066640 Hartrees. NAtoms= 14 NActive= 14 NUniq= 11 SFac= 1.62D+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= 239 RedAO= T EigKep= 2.95D-05 NBF= 162 77 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 162 77 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261967/Gau-957389.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.981778 -0.000000 0.000000 -0.190033 Ang= -21.91 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") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -767.422209189 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0032 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 0.013450784 -0.000000000 0.010218601 2 6 -0.007451982 0.000000000 0.040310820 3 8 -0.027763221 0.000000000 -0.020971265 4 6 0.008077411 -0.000000000 -0.003431177 5 6 -0.007523103 0.000000000 -0.004462841 6 1 0.001693714 -0.000000000 0.000873615 7 1 0.001017338 0.000031941 0.000882055 8 1 0.001017338 -0.000031941 0.000882055 9 1 -0.001753269 -0.000541854 -0.000928009 10 1 -0.001753269 0.000541854 -0.000928009 11 8 0.024625187 -0.000000000 -0.018416477 12 17 -0.004119247 0.000000000 -0.002845703 13 1 0.000241159 -0.000560460 -0.000591832 14 1 0.000241159 0.000560460 -0.000591832 ------------------------------------------------------------------- Cartesian Forces: Max 0.040310820 RMS 0.010139215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036468792 RMS 0.007617463 Search for a local minimum. Step number 2 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.04D-02 DEPred=-2.80D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1242D-01 Trust test= 1.08D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00268 0.00369 0.00369 Eigenvalues --- 0.05202 0.05543 0.05583 0.05752 0.06910 Eigenvalues --- 0.07608 0.10926 0.13429 0.15922 0.16000 Eigenvalues --- 0.16000 0.16000 0.16061 0.21151 0.22189 Eigenvalues --- 0.22675 0.25000 0.27001 0.28488 0.28639 Eigenvalues --- 0.29457 0.30842 0.33697 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34831 Eigenvalues --- 0.73624 RFO step: Lambda=-3.67909961D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.38842. Iteration 1 RMS(Cart)= 0.07571483 RMS(Int)= 0.00159906 Iteration 2 RMS(Cart)= 0.00261133 RMS(Int)= 0.00009314 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00009314 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009314 ClnCor: largest displacement from symmetrization is 4.60D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87936 -0.00588 -0.01197 -0.00973 -0.02170 2.85766 R2 3.34722 0.00492 0.00828 0.01018 0.01846 3.36568 R3 2.05832 -0.00015 -0.00058 0.00023 -0.00034 2.05797 R4 2.05832 -0.00015 -0.00058 0.00023 -0.00034 2.05797 R5 2.64771 -0.03647 -0.07259 -0.04716 -0.11975 2.52796 R6 2.30080 -0.03068 -0.04218 -0.00656 -0.04874 2.25206 R7 2.76130 -0.00712 -0.02847 0.01192 -0.01655 2.74475 R8 2.87978 -0.00417 -0.01181 -0.00177 -0.01358 2.86620 R9 2.05948 0.00012 -0.00013 0.00064 0.00052 2.06000 R10 2.05948 0.00012 -0.00013 0.00064 0.00052 2.06000 R11 2.06077 0.00089 0.00038 0.00296 0.00334 2.06411 R12 2.06098 0.00017 0.00046 -0.00001 0.00045 2.06143 R13 2.06098 0.00017 0.00046 -0.00001 0.00045 2.06143 A1 1.95779 0.00212 0.01832 -0.01885 -0.00059 1.95720 A2 1.90442 0.00038 -0.00241 0.00834 0.00586 1.91029 A3 1.90442 0.00038 -0.00241 0.00834 0.00586 1.91029 A4 1.89944 -0.00097 -0.00435 -0.00029 -0.00469 1.89475 A5 1.89944 -0.00097 -0.00435 -0.00029 -0.00469 1.89475 A6 1.89747 -0.00105 -0.00511 0.00326 -0.00193 1.89554 A7 1.98646 -0.02229 -0.04192 -0.05362 -0.09554 1.89092 A8 2.17556 0.00873 0.03152 -0.00359 0.02793 2.20349 A9 2.12117 0.01356 0.01040 0.05721 0.06761 2.18878 A10 2.00097 -0.00037 -0.03629 0.05709 0.02080 2.02177 A11 1.86956 0.00021 -0.01595 0.03405 0.01810 1.88766 A12 1.90169 -0.00110 -0.00347 0.00340 -0.00002 1.90167 A13 1.90169 -0.00110 -0.00347 0.00340 -0.00002 1.90167 A14 1.94324 0.00163 0.01267 -0.00976 0.00263 1.94587 A15 1.94324 0.00163 0.01267 -0.00976 0.00263 1.94587 A16 1.90341 -0.00133 -0.00280 -0.01983 -0.02303 1.88038 A17 1.89474 0.00182 -0.00617 0.02910 0.02288 1.91762 A18 1.92824 0.00123 0.00684 -0.00386 0.00291 1.93115 A19 1.92824 0.00123 0.00684 -0.00386 0.00291 1.93115 A20 1.90547 -0.00163 -0.00200 -0.00848 -0.01054 1.89493 A21 1.90547 -0.00163 -0.00200 -0.00848 -0.01054 1.89493 A22 1.90142 -0.00109 -0.00358 -0.00456 -0.00823 1.89319 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.03547 0.00041 0.00455 -0.00684 -0.00230 -1.03777 D4 2.10612 0.00041 0.00455 -0.00684 -0.00230 2.10382 D5 1.03547 -0.00041 -0.00455 0.00684 0.00230 1.03777 D6 -2.10612 -0.00041 -0.00455 0.00684 0.00230 -2.10382 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 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.03747 0.00145 0.00378 0.00999 0.01386 -1.02361 D11 1.03747 -0.00145 -0.00378 -0.00999 -0.01386 1.02361 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05265 -0.00013 -0.00212 0.00538 0.00325 -1.04940 D14 1.05265 0.00013 0.00212 -0.00538 -0.00325 1.04940 D15 1.06410 0.00029 0.00656 -0.01960 -0.01291 1.05119 D16 -3.13015 0.00016 0.00445 -0.01422 -0.00965 -3.13980 D17 -1.02484 0.00042 0.00868 -0.02499 -0.01616 -1.04100 D18 -1.06410 -0.00029 -0.00656 0.01960 0.01291 -1.05119 D19 1.02484 -0.00042 -0.00868 0.02499 0.01616 1.04100 D20 3.13015 -0.00016 -0.00445 0.01422 0.00965 3.13980 Item Value Threshold Converged? Maximum Force 0.036469 0.000450 NO RMS Force 0.007617 0.000300 NO Maximum Displacement 0.194973 0.001800 NO RMS Displacement 0.077147 0.001200 NO Predicted change in Energy=-5.749512D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103219 -0.000000 0.206001 2 6 0 -0.044271 0.000000 1.711000 3 8 0 1.178395 -0.000000 2.253801 4 6 0 1.226558 0.000000 3.705463 5 6 0 2.682657 -0.000000 4.130010 6 1 0 2.751562 0.000000 5.220112 7 1 0 3.194246 -0.885157 3.749549 8 1 0 3.194246 0.885157 3.749549 9 1 0 0.702192 0.880443 4.077194 10 1 0 0.702192 -0.880443 4.077194 11 8 0 -1.069480 0.000000 2.318603 12 17 0 -1.473174 0.000000 -0.622909 13 1 0 0.657901 0.884420 -0.104034 14 1 0 0.657901 -0.884420 -0.104034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512208 0.000000 3 O 2.312896 1.337738 0.000000 4 C 3.675340 2.364929 1.452460 0.000000 5 C 4.695886 3.645236 2.404780 1.516728 0.000000 6 H 5.670540 4.486708 3.357656 2.149372 1.092278 7 H 4.784839 3.927744 2.661658 2.158064 1.090860 8 H 4.784839 3.927744 2.661658 2.158064 1.090860 9 H 4.014982 2.632729 2.080074 1.090102 2.167997 10 H 4.014982 2.632729 2.080074 1.090102 2.167997 11 O 2.416259 1.191736 2.248809 2.682382 4.166502 12 Cl 1.781041 2.736585 3.912324 5.101309 6.313571 13 H 1.089033 2.137661 2.571478 3.951941 4.775874 14 H 1.089033 2.137661 2.571478 3.951941 4.775874 6 7 8 9 10 6 H 0.000000 7 H 1.772576 0.000000 8 H 1.772576 1.770313 0.000000 9 H 2.506264 3.071649 2.513504 0.000000 10 H 2.506264 2.513504 3.071649 1.760886 0.000000 11 O 4.797825 4.583718 4.583718 2.647007 2.647007 12 Cl 7.210360 6.456524 6.456524 5.253415 5.253415 13 H 5.788968 4.941109 4.613367 4.181464 4.538653 14 H 5.788968 4.613367 4.941109 4.538653 4.181464 11 12 13 14 11 O 0.000000 12 Cl 2.969084 0.000000 13 H 3.104064 2.364933 0.000000 14 H 3.104064 2.364933 1.768840 0.000000 Stoichiometry C4H7ClO2 Framework group CS[SG(C4HClO2),X(H6)] Deg. of freedom 22 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 -1.397863 -0.342927 0.000000 2 6 0 -0.000000 0.233921 -0.000000 3 8 0 0.873502 -0.779261 -0.000000 4 6 0 2.276950 -0.405129 -0.000000 5 6 0 3.104838 -1.675983 -0.000000 6 1 0 4.168211 -1.426370 -0.000000 7 1 0 2.888764 -2.275804 0.885157 8 1 0 2.888764 -2.275804 -0.885157 9 1 0 2.480969 0.204395 -0.880443 10 1 0 2.480969 0.204395 0.880443 11 8 0 0.284805 1.391125 -0.000000 12 17 0 -2.647622 0.926012 0.000000 13 1 0 -1.534052 -0.963610 -0.884420 14 1 0 -1.534052 -0.963610 0.884420 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2235160 0.8713008 0.7995912 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 176 symmetry adapted cartesian basis functions of A' symmetry. There are 77 symmetry adapted cartesian basis functions of A" symmetry. There are 162 symmetry adapted basis functions of A' symmetry. There are 77 symmetry adapted basis functions of A" symmetry. 239 basis functions, 367 primitive gaussians, 253 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 361.1150981770 Hartrees. NAtoms= 14 NActive= 14 NUniq= 11 SFac= 1.62D+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= 239 RedAO= T EigKep= 2.89D-05 NBF= 162 77 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 162 77 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261967/Gau-957389.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.991016 -0.000000 -0.000000 -0.133744 Ang= -15.37 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") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -767.426493034 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0029 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 0.001945514 -0.000000000 -0.002848048 2 6 0.004308639 -0.000000000 -0.006540673 3 8 0.006243036 -0.000000000 0.006272095 4 6 0.003412452 0.000000000 0.004507994 5 6 -0.001935117 -0.000000000 -0.003549081 6 1 -0.000470770 0.000000000 -0.000436511 7 1 0.000755845 -0.000256484 0.000472868 8 1 0.000755845 0.000256484 0.000472868 9 1 -0.001024956 0.000622880 -0.001455215 10 1 -0.001024956 -0.000622880 -0.001455215 11 8 -0.010526237 0.000000000 0.008295241 12 17 -0.002142108 -0.000000000 -0.003039685 13 1 -0.000148593 -0.000492399 -0.000348319 14 1 -0.000148593 0.000492399 -0.000348319 ------------------------------------------------------------------- Cartesian Forces: Max 0.010526237 RMS 0.003098855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013284829 RMS 0.002536642 Search for a local minimum. Step number 3 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.28D-03 DEPred=-5.75D-03 R= 7.45D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 8.4853D-01 5.7077D-01 Trust test= 7.45D-01 RLast= 1.90D-01 DXMaxT set to 5.71D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00269 0.00369 0.00369 Eigenvalues --- 0.05028 0.05507 0.05578 0.05591 0.06894 Eigenvalues --- 0.07545 0.11001 0.13534 0.15869 0.16000 Eigenvalues --- 0.16000 0.16002 0.16092 0.21705 0.22162 Eigenvalues --- 0.23674 0.25256 0.26940 0.28598 0.28831 Eigenvalues --- 0.29331 0.33036 0.34773 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34823 0.37734 Eigenvalues --- 0.82827 RFO step: Lambda=-5.74304784D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.13566. Iteration 1 RMS(Cart)= 0.01411001 RMS(Int)= 0.00013404 Iteration 2 RMS(Cart)= 0.00013888 RMS(Int)= 0.00005608 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005608 ClnCor: largest displacement from symmetrization is 3.11D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85766 0.00650 0.00294 0.01572 0.01866 2.87632 R2 3.36568 0.00331 -0.00250 0.01299 0.01049 3.37616 R3 2.05797 -0.00038 0.00005 -0.00101 -0.00097 2.05701 R4 2.05797 -0.00038 0.00005 -0.00101 -0.00097 2.05701 R5 2.52796 0.00809 0.01625 -0.00008 0.01617 2.54413 R6 2.25206 0.01328 0.00661 0.00774 0.01435 2.26641 R7 2.74475 -0.00143 0.00225 -0.00768 -0.00544 2.73932 R8 2.86620 -0.00171 0.00184 -0.00793 -0.00609 2.86011 R9 2.06000 0.00050 -0.00007 0.00132 0.00125 2.06124 R10 2.06000 0.00050 -0.00007 0.00132 0.00125 2.06124 R11 2.06411 -0.00047 -0.00045 -0.00064 -0.00109 2.06302 R12 2.06143 0.00040 -0.00006 0.00108 0.00102 2.06244 R13 2.06143 0.00040 -0.00006 0.00108 0.00102 2.06244 A1 1.95720 0.00404 0.00008 0.01760 0.01765 1.97485 A2 1.91029 -0.00017 -0.00080 0.00045 -0.00036 1.90992 A3 1.91029 -0.00017 -0.00080 0.00045 -0.00036 1.90992 A4 1.89475 -0.00161 0.00064 -0.00601 -0.00541 1.88933 A5 1.89475 -0.00161 0.00064 -0.00601 -0.00541 1.88933 A6 1.89554 -0.00061 0.00026 -0.00729 -0.00704 1.88850 A7 1.89092 0.00030 0.01296 -0.01676 -0.00380 1.88712 A8 2.20349 0.00184 -0.00379 0.01276 0.00897 2.21246 A9 2.18878 -0.00214 -0.00917 0.00399 -0.00518 2.18360 A10 2.02177 0.00184 -0.00282 0.00744 0.00462 2.02639 A11 1.88766 -0.00148 -0.00246 -0.00658 -0.00897 1.87870 A12 1.90167 -0.00067 0.00000 -0.01138 -0.01132 1.89035 A13 1.90167 -0.00067 0.00000 -0.01138 -0.01132 1.89035 A14 1.94587 0.00157 -0.00036 0.01402 0.01354 1.95942 A15 1.94587 0.00157 -0.00036 0.01402 0.01354 1.95942 A16 1.88038 -0.00039 0.00312 0.00022 0.00308 1.88346 A17 1.91762 -0.00116 -0.00310 -0.00513 -0.00821 1.90941 A18 1.93115 0.00112 -0.00039 0.00836 0.00794 1.93909 A19 1.93115 0.00112 -0.00039 0.00836 0.00794 1.93909 A20 1.89493 -0.00024 0.00143 -0.00552 -0.00407 1.89087 A21 1.89493 -0.00024 0.00143 -0.00552 -0.00407 1.89087 A22 1.89319 -0.00065 0.00112 -0.00098 0.00006 1.89325 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.03777 0.00048 0.00031 0.00417 0.00449 -1.03328 D4 2.10382 0.00048 0.00031 0.00417 0.00449 2.10832 D5 1.03777 -0.00048 -0.00031 -0.00417 -0.00449 1.03328 D6 -2.10382 -0.00048 -0.00031 -0.00417 -0.00449 -2.10832 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 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -1.02361 0.00061 -0.00188 0.00628 0.00440 -1.01921 D11 1.02361 -0.00061 0.00188 -0.00628 -0.00440 1.01921 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D13 -1.04940 -0.00033 -0.00044 -0.00487 -0.00534 -1.05474 D14 1.04940 0.00033 0.00044 0.00487 0.00534 1.05474 D15 1.05119 0.00083 0.00175 0.00979 0.01163 1.06282 D16 -3.13980 0.00050 0.00131 0.00492 0.00629 -3.13351 D17 -1.04100 0.00116 0.00219 0.01466 0.01696 -1.02404 D18 -1.05119 -0.00083 -0.00175 -0.00979 -0.01163 -1.06282 D19 1.04100 -0.00116 -0.00219 -0.01466 -0.01696 1.02404 D20 3.13980 -0.00050 -0.00131 -0.00492 -0.00629 3.13351 Item Value Threshold Converged? Maximum Force 0.013285 0.000450 NO RMS Force 0.002537 0.000300 NO Maximum Displacement 0.071085 0.001800 NO RMS Displacement 0.014164 0.001200 NO Predicted change in Energy=-4.175000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100828 -0.000000 0.206477 2 6 0 -0.055116 0.000000 1.720550 3 8 0 1.174742 -0.000000 2.268237 4 6 0 1.227839 0.000000 3.716849 5 6 0 2.686001 -0.000000 4.122390 6 1 0 2.759476 0.000000 5.211616 7 1 0 3.199188 -0.885611 3.743600 8 1 0 3.199188 0.885611 3.743600 9 1 0 0.698087 0.881966 4.079147 10 1 0 0.698087 -0.881966 4.079147 11 8 0 -1.084389 0.000000 2.336176 12 17 0 -1.461289 0.000000 -0.660525 13 1 0 0.660751 0.881765 -0.099882 14 1 0 0.660751 -0.881765 -0.099882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522083 0.000000 3 O 2.324682 1.346295 0.000000 4 C 3.686851 2.373011 1.449584 0.000000 5 C 4.692280 3.644524 2.392025 1.513506 0.000000 6 H 5.667436 4.484358 3.342882 2.140149 1.091701 7 H 4.784913 3.932878 2.656950 2.161305 1.091398 8 H 4.784913 3.932878 2.656950 2.161305 1.091398 9 H 4.016486 2.628337 2.069893 1.090762 2.175209 10 H 4.016486 2.628337 2.069893 1.090762 2.175209 11 O 2.437285 1.199333 2.260152 2.693076 4.172098 12 Cl 1.786589 2.765293 3.940344 5.137394 6.330584 13 H 1.088521 2.145681 2.578699 3.958097 4.765158 14 H 1.088521 2.145681 2.578699 3.958097 4.765158 6 7 8 9 10 6 H 0.000000 7 H 1.769950 0.000000 8 H 1.769950 1.771223 0.000000 9 H 2.511906 3.080978 2.523512 0.000000 10 H 2.511906 2.523512 3.080978 1.763931 0.000000 11 O 4.800360 4.595017 4.595017 2.644434 2.644434 12 Cl 7.231660 6.473073 6.473073 5.282544 5.282544 13 H 5.778769 4.933522 4.606087 4.179196 4.536125 14 H 5.778769 4.606087 4.933522 4.536125 4.179196 11 12 13 14 11 O 0.000000 12 Cl 3.020310 0.000000 13 H 3.123684 2.365351 0.000000 14 H 3.123684 2.365351 1.763529 0.000000 Stoichiometry C4H7ClO2 Framework group CS[SG(C4HClO2),X(H6)] Deg. of freedom 22 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 -1.377957 -0.397563 0.000000 2 6 0 -0.000000 0.248943 0.000000 3 8 0 0.922613 -0.731514 -0.000000 4 6 0 2.307704 -0.303942 -0.000000 5 6 0 3.171409 -1.546807 -0.000000 6 1 0 4.223937 -1.256986 -0.000000 7 1 0 2.983038 -2.156199 0.885611 8 1 0 2.983038 -2.156199 -0.885611 9 1 0 2.475044 0.315650 -0.881966 10 1 0 2.475044 0.315650 0.881966 11 8 0 0.241774 1.423653 0.000000 12 17 0 -2.711591 0.791269 0.000000 13 1 0 -1.482538 -1.027192 -0.881765 14 1 0 -1.482538 -1.027192 0.881765 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0538604 0.8642030 0.7919936 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 176 symmetry adapted cartesian basis functions of A' symmetry. There are 77 symmetry adapted cartesian basis functions of A" symmetry. There are 162 symmetry adapted basis functions of A' symmetry. There are 77 symmetry adapted basis functions of A" symmetry. 239 basis functions, 367 primitive gaussians, 253 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 359.6023292031 Hartrees. NAtoms= 14 NActive= 14 NUniq= 11 SFac= 1.62D+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= 239 RedAO= T EigKep= 3.03D-05 NBF= 162 77 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 162 77 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261967/Gau-957389.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999733 -0.000000 -0.000000 -0.023116 Ang= -2.65 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") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -767.426859851 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000987941 -0.000000000 0.000439143 2 6 -0.000644750 -0.000000000 -0.000980671 3 8 -0.000647414 -0.000000000 -0.001375385 4 6 0.000816349 0.000000000 0.001328932 5 6 -0.000856141 0.000000000 -0.000322553 6 1 0.000233801 -0.000000000 0.000270594 7 1 -0.000086256 -0.000025644 0.000098455 8 1 -0.000086256 0.000025644 0.000098455 9 1 0.000076925 0.000132564 0.000193933 10 1 0.000076925 -0.000132564 0.000193933 11 8 0.001197416 -0.000000000 -0.000311834 12 17 -0.000515432 0.000000000 -0.000031272 13 1 -0.000276554 0.000099913 0.000199134 14 1 -0.000276554 -0.000099913 0.000199134 ------------------------------------------------------------------- Cartesian Forces: Max 0.001375385 RMS 0.000499100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001865343 RMS 0.000396279 Search for a local minimum. Step number 4 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.67D-04 DEPred=-4.18D-04 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 6.00D-02 DXNew= 9.5991D-01 1.8011D-01 Trust test= 8.79D-01 RLast= 6.00D-02 DXMaxT set to 5.71D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00269 0.00369 0.00369 Eigenvalues --- 0.05075 0.05403 0.05595 0.05622 0.06756 Eigenvalues --- 0.07618 0.11048 0.13498 0.15717 0.16000 Eigenvalues --- 0.16000 0.16001 0.16268 0.21220 0.22230 Eigenvalues --- 0.23593 0.25076 0.26841 0.27859 0.29006 Eigenvalues --- 0.29354 0.34681 0.34758 0.34811 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.35789 0.38351 Eigenvalues --- 0.86520 RFO step: Lambda=-2.01285413D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.08084. Iteration 1 RMS(Cart)= 0.00320568 RMS(Int)= 0.00000575 Iteration 2 RMS(Cart)= 0.00000578 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000407 ClnCor: largest displacement from symmetrization is 5.31D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87632 -0.00081 -0.00151 -0.00066 -0.00217 2.87415 R2 3.37616 0.00047 -0.00085 0.00240 0.00155 3.37772 R3 2.05701 -0.00012 0.00008 -0.00040 -0.00032 2.05668 R4 2.05701 -0.00012 0.00008 -0.00040 -0.00032 2.05668 R5 2.54413 -0.00023 -0.00131 0.00123 -0.00007 2.54406 R6 2.26641 -0.00119 -0.00116 0.00003 -0.00113 2.26528 R7 2.73932 0.00187 0.00044 0.00460 0.00504 2.74436 R8 2.86011 -0.00073 0.00049 -0.00288 -0.00239 2.85772 R9 2.06124 0.00013 -0.00010 0.00047 0.00037 2.06161 R10 2.06124 0.00013 -0.00010 0.00047 0.00037 2.06161 R11 2.06302 0.00029 0.00009 0.00062 0.00070 2.06372 R12 2.06244 -0.00005 -0.00008 -0.00004 -0.00012 2.06232 R13 2.06244 -0.00005 -0.00008 -0.00004 -0.00012 2.06232 A1 1.97485 -0.00054 -0.00143 -0.00078 -0.00221 1.97264 A2 1.90992 -0.00010 0.00003 -0.00056 -0.00053 1.90939 A3 1.90992 -0.00010 0.00003 -0.00056 -0.00053 1.90939 A4 1.88933 0.00020 0.00044 -0.00039 0.00004 1.88938 A5 1.88933 0.00020 0.00044 -0.00039 0.00004 1.88938 A6 1.88850 0.00040 0.00057 0.00289 0.00346 1.89196 A7 1.88712 0.00070 0.00031 0.00248 0.00279 1.88991 A8 2.21246 0.00004 -0.00073 0.00106 0.00033 2.21279 A9 2.18360 -0.00074 0.00042 -0.00354 -0.00312 2.18048 A10 2.02639 0.00017 -0.00037 0.00075 0.00037 2.02677 A11 1.87870 0.00023 0.00072 0.00002 0.00075 1.87944 A12 1.89035 0.00005 0.00092 -0.00015 0.00076 1.89111 A13 1.89035 0.00005 0.00092 -0.00015 0.00076 1.89111 A14 1.95942 -0.00022 -0.00109 -0.00022 -0.00131 1.95811 A15 1.95942 -0.00022 -0.00109 -0.00022 -0.00131 1.95811 A16 1.88346 0.00012 -0.00025 0.00070 0.00047 1.88394 A17 1.90941 0.00031 0.00066 0.00065 0.00131 1.91072 A18 1.93909 -0.00009 -0.00064 0.00036 -0.00028 1.93881 A19 1.93909 -0.00009 -0.00064 0.00036 -0.00028 1.93881 A20 1.89087 -0.00013 0.00033 -0.00115 -0.00082 1.89005 A21 1.89087 -0.00013 0.00033 -0.00115 -0.00082 1.89005 A22 1.89325 0.00011 -0.00000 0.00084 0.00084 1.89408 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03328 -0.00018 -0.00036 -0.00142 -0.00178 -1.03506 D4 2.10832 -0.00018 -0.00036 -0.00142 -0.00178 2.10653 D5 1.03328 0.00018 0.00036 0.00142 0.00178 1.03506 D6 -2.10832 0.00018 0.00036 0.00142 0.00178 -2.10653 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 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -1.01921 -0.00010 -0.00036 -0.00034 -0.00069 -1.01990 D11 1.01921 0.00010 0.00036 0.00034 0.00069 1.01990 D12 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05474 -0.00001 0.00043 -0.00078 -0.00034 -1.05508 D14 1.05474 0.00001 -0.00043 0.00078 0.00034 1.05508 D15 1.06282 -0.00008 -0.00094 0.00030 -0.00065 1.06217 D16 -3.13351 -0.00009 -0.00051 -0.00048 -0.00099 -3.13450 D17 -1.02404 -0.00007 -0.00137 0.00107 -0.00030 -1.02434 D18 -1.06282 0.00008 0.00094 -0.00030 0.00065 -1.06217 D19 1.02404 0.00007 0.00137 -0.00107 0.00030 1.02434 D20 3.13351 0.00009 0.00051 0.00048 0.00099 3.13450 Item Value Threshold Converged? Maximum Force 0.001865 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.008362 0.001800 NO RMS Displacement 0.003204 0.001200 NO Predicted change in Energy=-1.285638D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100539 -0.000000 0.203845 2 6 0 -0.052641 0.000000 1.717047 3 8 0 1.176611 -0.000000 2.265995 4 6 0 1.228841 0.000000 3.717307 5 6 0 2.685210 -0.000000 4.124564 6 1 0 2.758603 0.000000 5.214169 7 1 0 3.198564 -0.885826 3.746688 8 1 0 3.198564 0.885826 3.746688 9 1 0 0.699529 0.882275 4.080082 10 1 0 0.699529 -0.882275 4.080082 11 8 0 -1.080120 0.000000 2.334502 12 17 0 -1.465714 0.000000 -0.657369 13 1 0 0.658315 0.882728 -0.103049 14 1 0 0.658315 -0.882728 -0.103049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520936 0.000000 3 O 2.326025 1.346256 0.000000 4 C 3.690187 2.375550 1.452252 0.000000 5 C 4.696016 3.645815 2.393773 1.512240 0.000000 6 H 5.671741 4.486976 3.345807 2.140272 1.092074 7 H 4.788964 3.933760 2.658088 2.159945 1.091334 8 H 4.788964 3.933760 2.658088 2.159945 1.091334 9 H 4.020250 2.632129 2.072903 1.090956 2.173320 10 H 4.020250 2.632129 2.072903 1.090956 2.173320 11 O 2.435910 1.198734 2.257771 2.691366 4.169177 12 Cl 1.787411 2.763082 3.940551 5.137939 6.332223 13 H 1.088350 2.144159 2.580738 3.962301 4.770768 14 H 1.088350 2.144159 2.580738 3.962301 4.770768 6 7 8 9 10 6 H 0.000000 7 H 1.769677 0.000000 8 H 1.769677 1.771653 0.000000 9 H 2.510846 3.079368 2.521178 0.000000 10 H 2.510846 2.521178 3.079368 1.764549 0.000000 11 O 4.798778 4.591959 4.591959 2.644354 2.644354 12 Cl 7.233243 6.475793 6.475793 5.283003 5.283003 13 H 5.784741 4.939749 4.612304 4.183334 4.540431 14 H 5.784741 4.612304 4.939749 4.540431 4.183334 11 12 13 14 11 O 0.000000 12 Cl 3.016617 0.000000 13 H 3.121382 2.366005 0.000000 14 H 3.121382 2.366005 1.765456 0.000000 Stoichiometry C4H7ClO2 Framework group CS[SG(C4HClO2),X(H6)] Deg. of freedom 22 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 -1.384516 -0.384370 0.000000 2 6 0 -0.000000 0.245202 -0.000000 3 8 0 0.913601 -0.743605 -0.000000 4 6 0 2.305247 -0.328446 -0.000000 5 6 0 3.157327 -1.577779 -0.000000 6 1 0 4.213078 -1.298470 -0.000000 7 1 0 2.963690 -2.185090 0.885826 8 1 0 2.963690 -2.185090 -0.885826 9 1 0 2.479468 0.289148 -0.882275 10 1 0 2.479468 0.289148 0.882275 11 8 0 0.256009 1.416280 -0.000000 12 17 0 -2.701838 0.823729 0.000000 13 1 0 -1.496685 -1.011040 -0.882728 14 1 0 -1.496685 -1.011040 0.882728 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0834942 0.8637524 0.7919136 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 176 symmetry adapted cartesian basis functions of A' symmetry. There are 77 symmetry adapted cartesian basis functions of A" symmetry. There are 162 symmetry adapted basis functions of A' symmetry. There are 77 symmetry adapted basis functions of A" symmetry. 239 basis functions, 367 primitive gaussians, 253 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 359.6103544062 Hartrees. NAtoms= 14 NActive= 14 NUniq= 11 SFac= 1.62D+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= 239 RedAO= T EigKep= 3.01D-05 NBF= 162 77 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 162 77 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261967/Gau-957389.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999985 -0.000000 0.000000 0.005432 Ang= 0.62 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") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') 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) = -767.426873047 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000566474 -0.000000000 0.000286186 2 6 0.000031678 0.000000000 0.000062853 3 8 0.000036113 -0.000000000 -0.000443593 4 6 0.000084521 0.000000000 0.000553048 5 6 -0.000184679 -0.000000000 -0.000263582 6 1 0.000043470 -0.000000000 0.000056899 7 1 0.000038121 -0.000004413 0.000048741 8 1 0.000038121 0.000004413 0.000048741 9 1 -0.000024964 -0.000019172 -0.000120443 10 1 -0.000024964 0.000019172 -0.000120443 11 8 -0.000161930 0.000000000 -0.000055847 12 17 -0.000220266 0.000000000 -0.000057372 13 1 -0.000110847 0.000018442 0.000002406 14 1 -0.000110847 -0.000018442 0.000002406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566474 RMS 0.000167093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230827 RMS 0.000086823 Search for a local minimum. Step number 5 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.32D-05 DEPred=-1.29D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 9.5991D-01 3.0276D-02 Trust test= 1.03D+00 RLast= 1.01D-02 DXMaxT set to 5.71D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00269 0.00369 0.00369 Eigenvalues --- 0.05073 0.05355 0.05547 0.05616 0.06781 Eigenvalues --- 0.07140 0.11181 0.13500 0.15507 0.15963 Eigenvalues --- 0.16000 0.16000 0.16383 0.20723 0.22228 Eigenvalues --- 0.23244 0.25348 0.26426 0.28161 0.28985 Eigenvalues --- 0.29429 0.33983 0.34735 0.34782 0.34813 Eigenvalues --- 0.34813 0.34813 0.34815 0.35422 0.39235 Eigenvalues --- 0.88528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.50951459D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17242 -0.17242 Iteration 1 RMS(Cart)= 0.00074564 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000035 ClnCor: largest displacement from symmetrization is 4.76D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87415 -0.00022 -0.00037 -0.00048 -0.00086 2.87330 R2 3.37772 0.00022 0.00027 0.00084 0.00110 3.37882 R3 2.05668 -0.00004 -0.00006 -0.00012 -0.00018 2.05651 R4 2.05668 -0.00004 -0.00006 -0.00012 -0.00018 2.05651 R5 2.54406 -0.00009 -0.00001 -0.00019 -0.00020 2.54386 R6 2.26528 0.00011 -0.00019 0.00033 0.00014 2.26542 R7 2.74436 0.00020 0.00087 0.00027 0.00114 2.74550 R8 2.85772 -0.00009 -0.00041 -0.00026 -0.00067 2.85705 R9 2.06161 -0.00004 0.00006 -0.00014 -0.00008 2.06153 R10 2.06161 -0.00004 0.00006 -0.00014 -0.00008 2.06153 R11 2.06372 0.00006 0.00012 0.00013 0.00025 2.06397 R12 2.06232 0.00001 -0.00002 0.00004 0.00001 2.06234 R13 2.06232 0.00001 -0.00002 0.00004 0.00001 2.06234 A1 1.97264 -0.00018 -0.00038 -0.00077 -0.00115 1.97149 A2 1.90939 0.00005 -0.00009 0.00042 0.00033 1.90972 A3 1.90939 0.00005 -0.00009 0.00042 0.00033 1.90972 A4 1.88938 0.00001 0.00001 -0.00048 -0.00048 1.88890 A5 1.88938 0.00001 0.00001 -0.00048 -0.00048 1.88890 A6 1.89196 0.00008 0.00060 0.00095 0.00155 1.89350 A7 1.88991 -0.00017 0.00048 -0.00098 -0.00050 1.88941 A8 2.21279 -0.00007 0.00006 -0.00020 -0.00014 2.21265 A9 2.18048 0.00023 -0.00054 0.00118 0.00065 2.18113 A10 2.02677 -0.00018 0.00006 -0.00066 -0.00060 2.02617 A11 1.87944 -0.00002 0.00013 -0.00038 -0.00025 1.87919 A12 1.89111 -0.00007 0.00013 -0.00108 -0.00094 1.89017 A13 1.89111 -0.00007 0.00013 -0.00108 -0.00094 1.89017 A14 1.95811 0.00008 -0.00023 0.00103 0.00080 1.95891 A15 1.95811 0.00008 -0.00023 0.00103 0.00080 1.95891 A16 1.88394 -0.00002 0.00008 0.00032 0.00040 1.88434 A17 1.91072 0.00003 0.00023 -0.00010 0.00013 1.91085 A18 1.93881 0.00006 -0.00005 0.00055 0.00050 1.93932 A19 1.93881 0.00006 -0.00005 0.00055 0.00050 1.93932 A20 1.89005 -0.00006 -0.00014 -0.00050 -0.00064 1.88941 A21 1.89005 -0.00006 -0.00014 -0.00050 -0.00064 1.88941 A22 1.89408 -0.00004 0.00014 -0.00006 0.00008 1.89416 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.03506 -0.00007 -0.00031 -0.00083 -0.00114 -1.03620 D4 2.10653 -0.00007 -0.00031 -0.00083 -0.00114 2.10540 D5 1.03506 0.00007 0.00031 0.00083 0.00114 1.03620 D6 -2.10653 0.00007 0.00031 0.00083 0.00114 -2.10540 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 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -1.01990 0.00005 -0.00012 0.00039 0.00027 -1.01963 D11 1.01990 -0.00005 0.00012 -0.00039 -0.00027 1.01963 D12 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05508 -0.00002 -0.00006 -0.00034 -0.00039 -1.05547 D14 1.05508 0.00002 0.00006 0.00034 0.00039 1.05547 D15 1.06217 0.00005 -0.00011 0.00096 0.00085 1.06302 D16 -3.13450 0.00003 -0.00017 0.00063 0.00046 -3.13405 D17 -1.02434 0.00006 -0.00005 0.00130 0.00124 -1.02310 D18 -1.06217 -0.00005 0.00011 -0.00096 -0.00085 -1.06302 D19 1.02434 -0.00006 0.00005 -0.00130 -0.00124 1.02310 D20 3.13450 -0.00003 0.00017 -0.00063 -0.00046 3.13405 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.002959 0.001800 NO RMS Displacement 0.000746 0.001200 YES Predicted change in Energy=-1.255101D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101240 -0.000000 0.204182 2 6 0 -0.052184 0.000000 1.716904 3 8 0 1.177143 -0.000000 2.265427 4 6 0 1.228981 0.000000 3.717357 5 6 0 2.684993 -0.000000 4.124568 6 1 0 2.758494 0.000000 5.214297 7 1 0 3.198737 -0.885858 3.747276 8 1 0 3.198737 0.885858 3.747276 9 1 0 0.699144 0.882370 4.079005 10 1 0 0.699144 -0.882370 4.079005 11 8 0 -1.079931 0.000000 2.334054 12 17 0 -1.466355 0.000000 -0.655803 13 1 0 0.658001 0.883143 -0.103024 14 1 0 0.658001 -0.883144 -0.103024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520482 0.000000 3 O 2.325144 1.346150 0.000000 4 C 3.689742 2.375541 1.452855 0.000000 5 C 4.695232 3.645405 2.393746 1.511883 0.000000 6 H 5.671177 4.486833 3.346118 2.140150 1.092205 7 H 4.788815 3.933909 2.658471 2.159995 1.091342 8 H 4.788815 3.933909 2.658471 2.159995 1.091342 9 H 4.018745 2.631081 2.072710 1.090914 2.173534 10 H 4.018745 2.631081 2.072710 1.090914 2.173534 11 O 2.435471 1.198807 2.258117 2.691580 4.169004 12 Cl 1.787995 2.762176 3.939754 5.137057 6.331321 13 H 1.088256 2.143932 2.580505 3.962483 4.770867 14 H 1.088256 2.143932 2.580505 3.962483 4.770867 6 7 8 9 10 6 H 0.000000 7 H 1.769381 0.000000 8 H 1.769381 1.771717 0.000000 9 H 2.511651 3.079715 2.521512 0.000000 10 H 2.511651 2.521512 3.079715 1.764741 0.000000 11 O 4.798886 4.592270 4.592270 2.643584 2.643584 12 Cl 7.232387 6.475718 6.475718 5.280754 5.280754 13 H 5.784973 4.940599 4.613042 4.182231 4.539614 14 H 5.784973 4.613042 4.940599 4.539614 4.182231 11 12 13 14 11 O 0.000000 12 Cl 3.014725 0.000000 13 H 3.120849 2.366092 0.000000 14 H 3.120849 2.366092 1.766287 0.000000 Stoichiometry C4H7ClO2 Framework group CS[SG(C4HClO2),X(H6)] Deg. of freedom 22 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 -1.384687 -0.383470 -0.000000 2 6 0 -0.000000 0.244630 -0.000000 3 8 0 0.912115 -0.745404 0.000000 4 6 0 2.304685 -0.331234 0.000000 5 6 0 3.155210 -1.581194 0.000000 6 1 0 4.211426 -1.303130 0.000000 7 1 0 2.961573 -2.188472 0.885858 8 1 0 2.961573 -2.188472 -0.885858 9 1 0 2.478361 0.286304 -0.882370 10 1 0 2.478361 0.286304 0.882370 11 8 0 0.256943 1.415578 -0.000000 12 17 0 -2.699921 0.827763 -0.000000 13 1 0 -1.498176 -1.009152 -0.883143 14 1 0 -1.498176 -1.009152 0.883143 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0860018 0.8640271 0.7921734 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 176 symmetry adapted cartesian basis functions of A' symmetry. There are 77 symmetry adapted cartesian basis functions of A" symmetry. There are 162 symmetry adapted basis functions of A' symmetry. There are 77 symmetry adapted basis functions of A" symmetry. 239 basis functions, 367 primitive gaussians, 253 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 359.6377824059 Hartrees. NAtoms= 14 NActive= 14 NUniq= 11 SFac= 1.62D+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= 239 RedAO= T EigKep= 3.01D-05 NBF= 162 77 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 162 77 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261967/Gau-957389.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000647 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") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') 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) = -767.426874379 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120543 -0.000000000 0.000053241 2 6 0.000014753 0.000000000 0.000112057 3 8 -0.000001960 -0.000000000 -0.000097999 4 6 -0.000045749 0.000000000 0.000135694 5 6 0.000004997 -0.000000000 -0.000008312 6 1 0.000004185 -0.000000000 0.000001159 7 1 0.000003089 0.000002623 0.000001420 8 1 0.000003089 -0.000002623 0.000001420 9 1 0.000009430 -0.000027464 -0.000027050 10 1 0.000009430 0.000027464 -0.000027050 11 8 -0.000004527 -0.000000000 -0.000006765 12 17 -0.000081440 0.000000000 -0.000078003 13 1 -0.000017920 -0.000009927 -0.000029905 14 1 -0.000017920 0.000009927 -0.000029905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135694 RMS 0.000043360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109331 RMS 0.000026737 Search for a local minimum. Step number 6 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.33D-06 DEPred=-1.26D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.96D-03 DXNew= 9.5991D-01 1.4867D-02 Trust test= 1.06D+00 RLast= 4.96D-03 DXMaxT set to 5.71D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00269 0.00369 0.00369 Eigenvalues --- 0.05075 0.05188 0.05414 0.05615 0.06785 Eigenvalues --- 0.06792 0.10878 0.13499 0.15242 0.16000 Eigenvalues --- 0.16000 0.16218 0.16447 0.21094 0.22234 Eigenvalues --- 0.22850 0.23879 0.26367 0.28201 0.29280 Eigenvalues --- 0.31870 0.33469 0.34759 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34840 0.35732 0.39646 Eigenvalues --- 0.88163 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-2.04776080D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18907 -0.19012 0.00105 Iteration 1 RMS(Cart)= 0.00022540 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.32D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87330 0.00008 -0.00016 0.00039 0.00023 2.87353 R2 3.37882 0.00011 0.00021 0.00035 0.00056 3.37938 R3 2.05651 -0.00001 -0.00003 -0.00002 -0.00005 2.05645 R4 2.05651 -0.00001 -0.00003 -0.00002 -0.00005 2.05645 R5 2.54386 -0.00002 -0.00004 -0.00008 -0.00012 2.54374 R6 2.26542 0.00000 0.00003 -0.00004 -0.00001 2.26541 R7 2.74550 0.00007 0.00021 0.00023 0.00044 2.74594 R8 2.85705 0.00001 -0.00013 0.00006 -0.00006 2.85698 R9 2.06153 -0.00004 -0.00002 -0.00010 -0.00011 2.06142 R10 2.06153 -0.00004 -0.00002 -0.00010 -0.00011 2.06142 R11 2.06397 0.00000 0.00005 -0.00001 0.00004 2.06401 R12 2.06234 -0.00000 0.00000 -0.00000 -0.00000 2.06234 R13 2.06234 -0.00000 0.00000 -0.00000 -0.00000 2.06234 A1 1.97149 0.00005 -0.00022 0.00031 0.00010 1.97159 A2 1.90972 0.00003 0.00006 0.00020 0.00027 1.90999 A3 1.90972 0.00003 0.00006 0.00020 0.00027 1.90999 A4 1.88890 -0.00005 -0.00009 -0.00028 -0.00037 1.88853 A5 1.88890 -0.00005 -0.00009 -0.00028 -0.00037 1.88853 A6 1.89350 -0.00002 0.00029 -0.00019 0.00010 1.89360 A7 1.88941 0.00000 -0.00010 0.00006 -0.00004 1.88937 A8 2.21265 -0.00001 -0.00003 0.00001 -0.00002 2.21263 A9 2.18113 0.00001 0.00013 -0.00007 0.00006 2.18118 A10 2.02617 -0.00004 -0.00011 -0.00005 -0.00016 2.02601 A11 1.87919 -0.00001 -0.00005 -0.00001 -0.00006 1.87914 A12 1.89017 -0.00001 -0.00018 -0.00002 -0.00020 1.88997 A13 1.89017 -0.00001 -0.00018 -0.00002 -0.00020 1.88997 A14 1.95891 0.00001 0.00015 0.00003 0.00019 1.95910 A15 1.95891 0.00001 0.00015 0.00003 0.00019 1.95910 A16 1.88434 -0.00000 0.00008 -0.00002 0.00006 1.88440 A17 1.91085 0.00001 0.00002 0.00007 0.00010 1.91095 A18 1.93932 0.00000 0.00010 -0.00003 0.00007 1.93938 A19 1.93932 0.00000 0.00010 -0.00003 0.00007 1.93938 A20 1.88941 -0.00000 -0.00012 0.00002 -0.00010 1.88931 A21 1.88941 -0.00000 -0.00012 0.00002 -0.00010 1.88931 A22 1.89416 -0.00001 0.00001 -0.00005 -0.00003 1.89413 D1 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.03620 -0.00000 -0.00021 -0.00000 -0.00022 -1.03641 D4 2.10540 -0.00000 -0.00021 -0.00000 -0.00022 2.10518 D5 1.03620 0.00000 0.00021 0.00000 0.00022 1.03641 D6 -2.10540 0.00000 0.00021 0.00000 0.00022 -2.10518 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 D9 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D10 -1.01963 0.00001 0.00005 0.00002 0.00007 -1.01956 D11 1.01963 -0.00001 -0.00005 -0.00002 -0.00007 1.01956 D12 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D13 -1.05547 0.00000 -0.00007 0.00005 -0.00002 -1.05550 D14 1.05547 -0.00000 0.00007 -0.00005 0.00002 1.05550 D15 1.06302 0.00001 0.00016 0.00001 0.00017 1.06319 D16 -3.13405 0.00001 0.00009 0.00006 0.00015 -3.13390 D17 -1.02310 0.00001 0.00024 -0.00004 0.00020 -1.02290 D18 -1.06302 -0.00001 -0.00016 -0.00001 -0.00017 -1.06319 D19 1.02310 -0.00001 -0.00024 0.00004 -0.00020 1.02290 D20 3.13405 -0.00001 -0.00009 -0.00006 -0.00015 3.13390 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000689 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-1.023882D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5205 -DE/DX = 0.0001 ! ! R2 R(1,12) 1.788 -DE/DX = 0.0001 ! ! R3 R(1,13) 1.0883 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0883 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3462 -DE/DX = 0.0 ! ! R6 R(2,11) 1.1988 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4529 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.5119 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0909 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0909 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0922 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0913 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(2,1,12) 112.958 -DE/DX = 0.0 ! ! A2 A(2,1,13) 109.4191 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4191 -DE/DX = 0.0 ! ! A4 A(12,1,13) 108.2261 -DE/DX = 0.0 ! ! A5 A(12,1,14) 108.2261 -DE/DX = 0.0 ! ! A6 A(13,1,14) 108.4898 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.255 -DE/DX = 0.0 ! ! A8 A(1,2,11) 126.7756 -DE/DX = 0.0 ! ! A9 A(3,2,11) 124.9694 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.0911 -DE/DX = 0.0 ! ! A11 A(3,4,5) 107.6698 -DE/DX = 0.0 ! ! A12 A(3,4,9) 108.2986 -DE/DX = 0.0 ! ! A13 A(3,4,10) 108.2986 -DE/DX = 0.0 ! ! A14 A(5,4,9) 112.2374 -DE/DX = 0.0 ! ! A15 A(5,4,10) 112.2374 -DE/DX = 0.0 ! ! A16 A(9,4,10) 107.9647 -DE/DX = 0.0 ! ! A17 A(4,5,6) 109.4837 -DE/DX = 0.0 ! ! A18 A(4,5,7) 111.1146 -DE/DX = 0.0 ! ! A19 A(4,5,8) 111.1146 -DE/DX = 0.0 ! ! A20 A(6,5,7) 108.2552 -DE/DX = 0.0 ! ! A21 A(6,5,8) 108.2552 -DE/DX = 0.0 ! ! A22 A(7,5,8) 108.5276 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(12,1,2,11) 0.0 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -59.3697 -DE/DX = 0.0 ! ! D4 D(13,1,2,11) 120.6303 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) 59.3697 -DE/DX = 0.0 ! ! D6 D(14,1,2,11) -120.6303 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(11,2,3,4) 0.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) -58.4205 -DE/DX = 0.0 ! ! D11 D(2,3,4,10) 58.4205 -DE/DX = 0.0 ! ! D12 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D13 D(3,4,5,7) -60.4742 -DE/DX = 0.0 ! ! D14 D(3,4,5,8) 60.4742 -DE/DX = 0.0 ! ! D15 D(9,4,5,6) 60.9065 -DE/DX = 0.0 ! ! D16 D(9,4,5,7) -179.5677 -DE/DX = 0.0 ! ! D17 D(9,4,5,8) -58.6193 -DE/DX = 0.0 ! ! D18 D(10,4,5,6) -60.9065 -DE/DX = 0.0 ! ! D19 D(10,4,5,7) 58.6193 -DE/DX = 0.0 ! ! D20 D(10,4,5,8) 179.5677 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101240 -0.000000 0.204182 2 6 0 -0.052184 0.000000 1.716904 3 8 0 1.177143 -0.000000 2.265427 4 6 0 1.228981 0.000000 3.717357 5 6 0 2.684993 -0.000000 4.124568 6 1 0 2.758494 0.000000 5.214297 7 1 0 3.198737 -0.885858 3.747276 8 1 0 3.198737 0.885858 3.747276 9 1 0 0.699144 0.882370 4.079005 10 1 0 0.699144 -0.882370 4.079005 11 8 0 -1.079931 0.000000 2.334054 12 17 0 -1.466355 0.000000 -0.655803 13 1 0 0.658001 0.883143 -0.103024 14 1 0 0.658001 -0.883144 -0.103024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520482 0.000000 3 O 2.325144 1.346150 0.000000 4 C 3.689742 2.375541 1.452855 0.000000 5 C 4.695232 3.645405 2.393746 1.511883 0.000000 6 H 5.671177 4.486833 3.346118 2.140150 1.092205 7 H 4.788815 3.933909 2.658471 2.159995 1.091342 8 H 4.788815 3.933909 2.658471 2.159995 1.091342 9 H 4.018745 2.631081 2.072710 1.090914 2.173534 10 H 4.018745 2.631081 2.072710 1.090914 2.173534 11 O 2.435471 1.198807 2.258117 2.691580 4.169004 12 Cl 1.787995 2.762176 3.939754 5.137057 6.331321 13 H 1.088256 2.143932 2.580505 3.962483 4.770867 14 H 1.088256 2.143932 2.580505 3.962483 4.770867 6 7 8 9 10 6 H 0.000000 7 H 1.769381 0.000000 8 H 1.769381 1.771717 0.000000 9 H 2.511651 3.079715 2.521512 0.000000 10 H 2.511651 2.521512 3.079715 1.764741 0.000000 11 O 4.798886 4.592270 4.592270 2.643584 2.643584 12 Cl 7.232387 6.475718 6.475718 5.280754 5.280754 13 H 5.784973 4.940599 4.613042 4.182231 4.539614 14 H 5.784973 4.613042 4.940599 4.539614 4.182231 11 12 13 14 11 O 0.000000 12 Cl 3.014725 0.000000 13 H 3.120849 2.366092 0.000000 14 H 3.120849 2.366092 1.766287 0.000000 Stoichiometry C4H7ClO2 Framework group CS[SG(C4HClO2),X(H6)] Deg. of freedom 22 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 -1.384687 -0.383470 0.000000 2 6 0 0.000000 0.244630 -0.000000 3 8 0 0.912115 -0.745404 0.000000 4 6 0 2.304685 -0.331234 -0.000000 5 6 0 3.155210 -1.581194 -0.000000 6 1 0 4.211426 -1.303130 -0.000000 7 1 0 2.961573 -2.188472 0.885858 8 1 0 2.961573 -2.188472 -0.885858 9 1 0 2.478361 0.286304 -0.882370 10 1 0 2.478361 0.286304 0.882370 11 8 0 0.256943 1.415578 -0.000000 12 17 0 -2.699921 0.827763 0.000000 13 1 0 -1.498176 -1.009152 -0.883143 14 1 0 -1.498176 -1.009152 0.883143 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0860018 0.8640271 0.7921734 ********************************************************************** 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") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (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 -- -101.54934 -19.18489 -19.12832 -10.31953 -10.25212 Alpha occ. eigenvalues -- -10.24276 -10.18113 -9.46340 -7.22838 -7.21796 Alpha occ. eigenvalues -- -7.21793 -1.12589 -1.04144 -0.86992 -0.79847 Alpha occ. eigenvalues -- -0.72762 -0.64895 -0.58542 -0.52657 -0.52036 Alpha occ. eigenvalues -- -0.48952 -0.48254 -0.43524 -0.42311 -0.42222 Alpha occ. eigenvalues -- -0.40788 -0.37778 -0.37478 -0.32641 -0.31197 Alpha occ. eigenvalues -- -0.30695 -0.29860 Alpha virt. eigenvalues -- -0.01308 -0.00788 0.00138 0.01148 0.02693 Alpha virt. eigenvalues -- 0.02904 0.04596 0.05178 0.05616 0.06847 Alpha virt. eigenvalues -- 0.07951 0.08216 0.08528 0.09019 0.09890 Alpha virt. eigenvalues -- 0.10668 0.11253 0.12464 0.13230 0.14736 Alpha virt. eigenvalues -- 0.15359 0.17626 0.18137 0.18322 0.18817 Alpha virt. eigenvalues -- 0.19648 0.20289 0.21269 0.22093 0.23040 Alpha virt. eigenvalues -- 0.23712 0.25284 0.26053 0.26656 0.28216 Alpha virt. eigenvalues -- 0.28853 0.30575 0.32854 0.34358 0.35050 Alpha virt. eigenvalues -- 0.37098 0.37267 0.38786 0.41660 0.43228 Alpha virt. eigenvalues -- 0.44549 0.44955 0.46016 0.46602 0.46609 Alpha virt. eigenvalues -- 0.47245 0.49182 0.51909 0.52777 0.53358 Alpha virt. eigenvalues -- 0.55170 0.56360 0.57194 0.58654 0.58769 Alpha virt. eigenvalues -- 0.59881 0.62945 0.63068 0.66467 0.67201 Alpha virt. eigenvalues -- 0.69277 0.70515 0.73815 0.74314 0.75548 Alpha virt. eigenvalues -- 0.78420 0.80445 0.81353 0.83431 0.85972 Alpha virt. eigenvalues -- 0.90098 0.90347 0.90763 0.97958 0.98887 Alpha virt. eigenvalues -- 1.04576 1.05044 1.07373 1.07801 1.10995 Alpha virt. eigenvalues -- 1.12311 1.14418 1.15966 1.17132 1.17167 Alpha virt. eigenvalues -- 1.20500 1.20617 1.23051 1.25557 1.27772 Alpha virt. eigenvalues -- 1.33841 1.36586 1.43578 1.44117 1.50584 Alpha virt. eigenvalues -- 1.52768 1.53493 1.55640 1.59045 1.63667 Alpha virt. eigenvalues -- 1.70112 1.70617 1.72621 1.74440 1.77587 Alpha virt. eigenvalues -- 1.85938 1.89680 1.96086 1.98758 2.02122 Alpha virt. eigenvalues -- 2.06299 2.06899 2.12390 2.15235 2.18857 Alpha virt. eigenvalues -- 2.20043 2.22445 2.22740 2.27540 2.28030 Alpha virt. eigenvalues -- 2.31858 2.34262 2.35563 2.37001 2.39347 Alpha virt. eigenvalues -- 2.39567 2.41525 2.42541 2.45622 2.47222 Alpha virt. eigenvalues -- 2.51170 2.52543 2.55346 2.56550 2.64658 Alpha virt. eigenvalues -- 2.65723 2.67096 2.71618 2.72831 2.75846 Alpha virt. eigenvalues -- 2.79357 2.81897 2.86244 2.88096 3.07542 Alpha virt. eigenvalues -- 3.11419 3.16540 3.22607 3.23491 3.24968 Alpha virt. eigenvalues -- 3.29348 3.31356 3.31645 3.37152 3.37278 Alpha virt. eigenvalues -- 3.40551 3.43467 3.44940 3.48624 3.51130 Alpha virt. eigenvalues -- 3.52959 3.55969 3.58395 3.61917 3.66828 Alpha virt. eigenvalues -- 3.70299 3.78547 3.93151 4.03221 4.16520 Alpha virt. eigenvalues -- 4.19257 4.21658 4.21719 4.29259 4.49063 Alpha virt. eigenvalues -- 4.98937 5.05621 5.26961 5.37387 5.74006 Alpha virt. eigenvalues -- 6.07958 6.76369 6.86639 6.92912 6.99222 Alpha virt. eigenvalues -- 7.00667 7.10873 7.20754 7.23640 7.42519 Alpha virt. eigenvalues -- 7.48183 9.77827 23.87457 23.91732 23.98706 Alpha virt. eigenvalues -- 24.12375 25.89378 25.99878 27.03361 49.97573 Alpha virt. eigenvalues -- 49.99412 215.77332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.505341 -0.214696 -0.130638 -0.002775 -0.058155 0.000446 2 C -0.214696 5.387333 0.251992 -0.164822 0.055120 0.004699 3 O -0.130638 0.251992 8.336722 0.098046 -0.036552 0.010836 4 C -0.002775 -0.164822 0.098046 5.288479 -0.069996 -0.054267 5 C -0.058155 0.055120 -0.036552 -0.069996 5.405011 0.416432 6 H 0.000446 0.004699 0.010836 -0.054267 0.416432 0.549749 7 H 0.000651 -0.004047 -0.001692 -0.029555 0.410597 -0.026619 8 H 0.000651 -0.004047 -0.001692 -0.029555 0.410597 -0.026619 9 H 0.001422 -0.004737 -0.038373 0.433601 -0.040173 -0.003129 10 H 0.001422 -0.004737 -0.038373 0.433601 -0.040173 -0.003129 11 O -0.026878 0.409035 -0.072308 -0.037325 0.025583 0.000436 12 Cl 0.169226 0.138944 0.005319 -0.010340 -0.004029 0.000015 13 H 0.451383 -0.078042 0.004218 0.001937 -0.002713 -0.000000 14 H 0.451383 -0.078042 0.004218 0.001937 -0.002713 -0.000000 7 8 9 10 11 12 1 C 0.000651 0.000651 0.001422 0.001422 -0.026878 0.169226 2 C -0.004047 -0.004047 -0.004737 -0.004737 0.409035 0.138944 3 O -0.001692 -0.001692 -0.038373 -0.038373 -0.072308 0.005319 4 C -0.029555 -0.029555 0.433601 0.433601 -0.037325 -0.010340 5 C 0.410597 0.410597 -0.040173 -0.040173 0.025583 -0.004029 6 H -0.026619 -0.026619 -0.003129 -0.003129 0.000436 0.000015 7 H 0.556365 -0.031132 0.006821 -0.007017 -0.000226 -0.000028 8 H -0.031132 0.556365 -0.007017 0.006821 -0.000226 -0.000028 9 H 0.006821 -0.007017 0.558991 -0.040960 0.000355 -0.000015 10 H -0.007017 0.006821 -0.040960 0.558991 0.000355 -0.000015 11 O -0.000226 -0.000226 0.000355 0.000355 8.125954 -0.040735 12 Cl -0.000028 -0.000028 -0.000015 -0.000015 -0.040735 16.864454 13 H 0.000020 -0.000038 0.000096 -0.000055 -0.002916 -0.044029 14 H -0.000038 0.000020 -0.000055 0.000096 -0.002916 -0.044029 13 14 1 C 0.451383 0.451383 2 C -0.078042 -0.078042 3 O 0.004218 0.004218 4 C 0.001937 0.001937 5 C -0.002713 -0.002713 6 H -0.000000 -0.000000 7 H 0.000020 -0.000038 8 H -0.000038 0.000020 9 H 0.000096 -0.000055 10 H -0.000055 0.000096 11 O -0.002916 -0.002916 12 Cl -0.044029 -0.044029 13 H 0.544313 -0.037109 14 H -0.037109 0.544313 Mulliken charges: 1 1 C -0.148783 2 C 0.306045 3 O -0.391725 4 C 0.141036 5 C -0.468836 6 H 0.131148 7 H 0.125900 8 H 0.125900 9 H 0.133172 10 H 0.133172 11 O -0.378188 12 Cl -0.034711 13 H 0.162935 14 H 0.162935 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.177086 2 C 0.306045 3 O -0.391725 4 C 0.407380 5 C -0.085887 11 O -0.378188 12 Cl -0.034711 Electronic spatial extent (au): = 1371.4373 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2406 Y= -3.0114 Z= -0.0000 Tot= 3.7535 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.9857 YY= -53.3642 ZZ= -47.5740 XY= 0.9960 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9889 YY= -4.3896 ZZ= 1.4006 XY= 0.9960 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.9954 YYY= -2.4117 ZZZ= -0.0000 XYY= -3.7558 XXY= -3.8547 XXZ= 0.0000 XZZ= -0.2605 YZZ= -0.4468 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1367.4846 YYYY= -347.6704 ZZZZ= -68.9293 XXXY= 187.8789 XXXZ= -0.0000 YYYX= 198.7456 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -279.1670 XXZZ= -245.2350 YYZZ= -65.2979 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 70.6087 N-N= 3.596377824059D+02 E-N=-2.531983989374D+03 KE= 7.651440917761D+02 Symmetry A' KE= 7.047576571356D+02 Symmetry A" KE= 6.038643464052D+01 B after Tr= -0.119324 0.000000 -0.006443 Rot= 0.999951 -0.000000 -0.009887 -0.000000 Ang= -1.13 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,5,A7,6,D6,0 H,4,B9,5,A8,6,D7,0 O,2,B10,1,A9,3,D8,0 Cl,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.52048246 B2=1.34615034 B3=1.45285541 B4=1.51188331 B5=1.09220517 B6=1.09134201 B7=1.09134201 B8=1.09091411 B9=1.09091411 B10=1.19880715 B11=1.78799494 B12=1.088256 B13=1.088256 A1=108.25503258 A2=116.09106656 A3=107.66977049 A4=109.48371276 A5=111.11460932 A6=111.11460932 A7=112.23736963 A8=112.23736963 A9=126.77558594 A10=112.95798306 A11=109.41906465 A12=109.41906465 D1=180. D2=180. D3=180. D4=-60.47421979 D5=60.47421979 D6=60.90652979 D7=-60.90652979 D8=180. D9=180. D10=-59.36965419 D11=59.36965419 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C4H7Cl1O2\ESSELMAN\15-M ay-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C4H7O2Cl ethyl chloroaceta te\\0,1\C,0.1012395227,-0.0000000033,0.2041822927\C,-0.0521841744,0.00 00000037,1.7169043733\O,1.1771425248,-0.0000000007,2.2654265634\C,1.22 89809629,0.000000005,3.7173568716\C,2.6849928265,-0.0000000012,4.12456 76323\H,2.75849422,0.0000000029,5.21429681\H,3.1987371895,-0.885858390 4,3.7472759425\H,3.198737199,0.8858583795,3.7472759353\H,0.699144163,0 .8823703952,4.0790045793\H,0.6991441536,-0.8823703767,4.0790045865\O,- 1.0799313812,0.0000000116,2.3340544865\Cl,-1.466354772,0.0000000016,-0 .6558026075\H,0.6580008267,0.8831434859,-0.1030237468\H,0.6580008173,- 0.8831435009,-0.1030237396\\Version=ES64L-G16RevC.01\State=1-A'\HF=-76 7.4268744\RMSD=3.164e-09\RMSF=4.336e-05\Dipole=1.4041256,0.,0.457391\Q uadrupole=-3.1528439,1.0413424,2.1115015,0.,1.0692358,0.\PG=CS [SG(C4H 1Cl1O2),X(H6)]\\@ The archive entry for this job was punched. WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 14 minutes 32.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 56.7 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu May 15 18:04:13 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/261967/Gau-957389.chk" ---------------------------- C4H7O2Cl ethyl chloroacetate ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1012395227,-0.0000000033,0.2041822927 C,0,-0.0521841744,0.0000000037,1.7169043733 O,0,1.1771425248,-0.0000000007,2.2654265634 C,0,1.2289809629,0.000000005,3.7173568716 C,0,2.6849928265,-0.0000000012,4.1245676323 H,0,2.75849422,0.0000000029,5.21429681 H,0,3.1987371895,-0.8858583904,3.7472759425 H,0,3.198737199,0.8858583795,3.7472759353 H,0,0.699144163,0.8823703952,4.0790045793 H,0,0.6991441536,-0.8823703767,4.0790045865 O,0,-1.0799313812,0.0000000116,2.3340544865 Cl,0,-1.466354772,0.0000000016,-0.6558026075 H,0,0.6580008267,0.8831434859,-0.1030237468 H,0,0.6580008173,-0.8831435009,-0.1030237396 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5205 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.788 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0883 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3462 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.1988 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4529 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5119 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0909 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0909 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0922 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0913 calculate D2E/DX2 analytically ! ! R13 R(5,8) 1.0913 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 112.958 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 109.4191 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.4191 calculate D2E/DX2 analytically ! ! A4 A(12,1,13) 108.2261 calculate D2E/DX2 analytically ! ! A5 A(12,1,14) 108.2261 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 108.4898 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.255 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 126.7756 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 124.9694 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 116.0911 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 107.6698 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 108.2986 calculate D2E/DX2 analytically ! ! A13 A(3,4,10) 108.2986 calculate D2E/DX2 analytically ! ! A14 A(5,4,9) 112.2374 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 112.2374 calculate D2E/DX2 analytically ! ! A16 A(9,4,10) 107.9647 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 109.4837 calculate D2E/DX2 analytically ! ! A18 A(4,5,7) 111.1146 calculate D2E/DX2 analytically ! ! A19 A(4,5,8) 111.1146 calculate D2E/DX2 analytically ! ! A20 A(6,5,7) 108.2552 calculate D2E/DX2 analytically ! ! A21 A(6,5,8) 108.2552 calculate D2E/DX2 analytically ! ! A22 A(7,5,8) 108.5276 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,11) 0.0 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) -59.3697 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,11) 120.6303 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) 59.3697 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,11) -120.6303 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(11,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,9) -58.4205 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,10) 58.4205 calculate D2E/DX2 analytically ! ! D12 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,7) -60.4742 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,8) 60.4742 calculate D2E/DX2 analytically ! ! D15 D(9,4,5,6) 60.9065 calculate D2E/DX2 analytically ! ! D16 D(9,4,5,7) -179.5677 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,8) -58.6193 calculate D2E/DX2 analytically ! ! D18 D(10,4,5,6) -60.9065 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,7) 58.6193 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,8) 179.5677 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101240 -0.000000 0.204182 2 6 0 -0.052184 0.000000 1.716904 3 8 0 1.177143 -0.000000 2.265427 4 6 0 1.228981 0.000000 3.717357 5 6 0 2.684993 -0.000000 4.124568 6 1 0 2.758494 0.000000 5.214297 7 1 0 3.198737 -0.885858 3.747276 8 1 0 3.198737 0.885858 3.747276 9 1 0 0.699144 0.882370 4.079005 10 1 0 0.699144 -0.882370 4.079005 11 8 0 -1.079931 0.000000 2.334054 12 17 0 -1.466355 0.000000 -0.655803 13 1 0 0.658001 0.883143 -0.103024 14 1 0 0.658001 -0.883144 -0.103024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520482 0.000000 3 O 2.325144 1.346150 0.000000 4 C 3.689742 2.375541 1.452855 0.000000 5 C 4.695232 3.645405 2.393746 1.511883 0.000000 6 H 5.671177 4.486833 3.346118 2.140150 1.092205 7 H 4.788815 3.933909 2.658471 2.159995 1.091342 8 H 4.788815 3.933909 2.658471 2.159995 1.091342 9 H 4.018745 2.631081 2.072710 1.090914 2.173534 10 H 4.018745 2.631081 2.072710 1.090914 2.173534 11 O 2.435471 1.198807 2.258117 2.691580 4.169004 12 Cl 1.787995 2.762176 3.939754 5.137057 6.331321 13 H 1.088256 2.143932 2.580505 3.962483 4.770867 14 H 1.088256 2.143932 2.580505 3.962483 4.770867 6 7 8 9 10 6 H 0.000000 7 H 1.769381 0.000000 8 H 1.769381 1.771717 0.000000 9 H 2.511651 3.079715 2.521512 0.000000 10 H 2.511651 2.521512 3.079715 1.764741 0.000000 11 O 4.798886 4.592270 4.592270 2.643584 2.643584 12 Cl 7.232387 6.475718 6.475718 5.280754 5.280754 13 H 5.784973 4.940599 4.613042 4.182231 4.539614 14 H 5.784973 4.613042 4.940599 4.539614 4.182231 11 12 13 14 11 O 0.000000 12 Cl 3.014725 0.000000 13 H 3.120849 2.366092 0.000000 14 H 3.120849 2.366092 1.766287 0.000000 Stoichiometry C4H7ClO2 Framework group CS[SG(C4HClO2),X(H6)] Deg. of freedom 22 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 -1.384687 -0.383470 -0.000000 2 6 0 -0.000000 0.244630 -0.000000 3 8 0 0.912115 -0.745404 0.000000 4 6 0 2.304685 -0.331234 0.000000 5 6 0 3.155210 -1.581194 0.000000 6 1 0 4.211426 -1.303130 0.000000 7 1 0 2.961573 -2.188472 0.885858 8 1 0 2.961573 -2.188472 -0.885858 9 1 0 2.478361 0.286304 -0.882370 10 1 0 2.478361 0.286304 0.882370 11 8 0 0.256943 1.415578 -0.000000 12 17 0 -2.699921 0.827763 -0.000000 13 1 0 -1.498176 -1.009152 -0.883143 14 1 0 -1.498176 -1.009152 0.883143 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0860018 0.8640271 0.7921734 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 176 symmetry adapted cartesian basis functions of A' symmetry. There are 77 symmetry adapted cartesian basis functions of A" symmetry. There are 162 symmetry adapted basis functions of A' symmetry. There are 77 symmetry adapted basis functions of A" symmetry. 239 basis functions, 367 primitive gaussians, 253 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 359.6377824059 Hartrees. NAtoms= 14 NActive= 14 NUniq= 11 SFac= 1.62D+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= 239 RedAO= T EigKep= 3.01D-05 NBF= 162 77 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 162 77 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261967/Gau-957389.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") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') 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) = -767.426874379 A.U. after 1 cycles NFock= 1 Conv=0.75D-09 -V/T= 2.0030 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 239 NBasis= 239 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 239 NOA= 32 NOB= 32 NVA= 207 NVB= 207 **** Warning!!: The largest alpha MO coefficient is 0.49523511D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=620486603. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 1.84D-14 2.78D-09 XBig12= 5.23D+01 2.85D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.84D-14 2.78D-09 XBig12= 2.52D+01 1.81D+00. 36 vectors produced by pass 2 Test12= 1.84D-14 2.78D-09 XBig12= 4.84D-01 8.87D-02. 36 vectors produced by pass 3 Test12= 1.84D-14 2.78D-09 XBig12= 2.14D-03 6.05D-03. 36 vectors produced by pass 4 Test12= 1.84D-14 2.78D-09 XBig12= 8.91D-06 4.01D-04. 33 vectors produced by pass 5 Test12= 1.84D-14 2.78D-09 XBig12= 2.29D-08 2.08D-05. 12 vectors produced by pass 6 Test12= 1.84D-14 2.78D-09 XBig12= 3.15D-11 6.50D-07. 3 vectors produced by pass 7 Test12= 1.84D-14 2.78D-09 XBig12= 3.92D-14 3.19D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 228 with 36 vectors. Isotropic polarizability for W= 0.000000 69.32 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") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (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 -- -101.54934 -19.18489 -19.12832 -10.31953 -10.25211 Alpha occ. eigenvalues -- -10.24276 -10.18113 -9.46340 -7.22838 -7.21796 Alpha occ. eigenvalues -- -7.21793 -1.12589 -1.04144 -0.86992 -0.79847 Alpha occ. eigenvalues -- -0.72762 -0.64895 -0.58542 -0.52657 -0.52036 Alpha occ. eigenvalues -- -0.48952 -0.48254 -0.43524 -0.42311 -0.42222 Alpha occ. eigenvalues -- -0.40788 -0.37778 -0.37478 -0.32641 -0.31197 Alpha occ. eigenvalues -- -0.30695 -0.29860 Alpha virt. eigenvalues -- -0.01308 -0.00788 0.00138 0.01148 0.02693 Alpha virt. eigenvalues -- 0.02904 0.04596 0.05178 0.05616 0.06847 Alpha virt. eigenvalues -- 0.07951 0.08216 0.08528 0.09019 0.09890 Alpha virt. eigenvalues -- 0.10668 0.11253 0.12464 0.13230 0.14736 Alpha virt. eigenvalues -- 0.15359 0.17626 0.18137 0.18322 0.18817 Alpha virt. eigenvalues -- 0.19648 0.20289 0.21269 0.22093 0.23040 Alpha virt. eigenvalues -- 0.23712 0.25284 0.26053 0.26656 0.28216 Alpha virt. eigenvalues -- 0.28853 0.30575 0.32854 0.34358 0.35050 Alpha virt. eigenvalues -- 0.37098 0.37267 0.38786 0.41660 0.43228 Alpha virt. eigenvalues -- 0.44549 0.44955 0.46016 0.46602 0.46609 Alpha virt. eigenvalues -- 0.47245 0.49182 0.51909 0.52777 0.53358 Alpha virt. eigenvalues -- 0.55170 0.56360 0.57194 0.58654 0.58769 Alpha virt. eigenvalues -- 0.59881 0.62945 0.63068 0.66467 0.67201 Alpha virt. eigenvalues -- 0.69277 0.70515 0.73815 0.74314 0.75548 Alpha virt. eigenvalues -- 0.78420 0.80445 0.81353 0.83431 0.85972 Alpha virt. eigenvalues -- 0.90098 0.90347 0.90763 0.97958 0.98887 Alpha virt. eigenvalues -- 1.04576 1.05044 1.07373 1.07801 1.10995 Alpha virt. eigenvalues -- 1.12311 1.14418 1.15966 1.17132 1.17167 Alpha virt. eigenvalues -- 1.20500 1.20617 1.23051 1.25557 1.27772 Alpha virt. eigenvalues -- 1.33841 1.36586 1.43578 1.44117 1.50584 Alpha virt. eigenvalues -- 1.52768 1.53493 1.55640 1.59045 1.63667 Alpha virt. eigenvalues -- 1.70112 1.70617 1.72621 1.74440 1.77587 Alpha virt. eigenvalues -- 1.85938 1.89680 1.96086 1.98758 2.02122 Alpha virt. eigenvalues -- 2.06299 2.06899 2.12390 2.15235 2.18857 Alpha virt. eigenvalues -- 2.20043 2.22445 2.22740 2.27540 2.28030 Alpha virt. eigenvalues -- 2.31858 2.34262 2.35563 2.37001 2.39347 Alpha virt. eigenvalues -- 2.39567 2.41525 2.42541 2.45622 2.47222 Alpha virt. eigenvalues -- 2.51170 2.52543 2.55346 2.56550 2.64658 Alpha virt. eigenvalues -- 2.65723 2.67096 2.71618 2.72831 2.75846 Alpha virt. eigenvalues -- 2.79357 2.81897 2.86244 2.88096 3.07542 Alpha virt. eigenvalues -- 3.11420 3.16540 3.22607 3.23491 3.24968 Alpha virt. eigenvalues -- 3.29348 3.31356 3.31645 3.37152 3.37278 Alpha virt. eigenvalues -- 3.40551 3.43467 3.44940 3.48624 3.51130 Alpha virt. eigenvalues -- 3.52959 3.55969 3.58395 3.61917 3.66828 Alpha virt. eigenvalues -- 3.70299 3.78547 3.93151 4.03221 4.16520 Alpha virt. eigenvalues -- 4.19257 4.21658 4.21719 4.29259 4.49063 Alpha virt. eigenvalues -- 4.98937 5.05621 5.26961 5.37387 5.74006 Alpha virt. eigenvalues -- 6.07958 6.76369 6.86639 6.92912 6.99222 Alpha virt. eigenvalues -- 7.00667 7.10873 7.20754 7.23640 7.42519 Alpha virt. eigenvalues -- 7.48183 9.77827 23.87457 23.91732 23.98706 Alpha virt. eigenvalues -- 24.12375 25.89378 25.99878 27.03361 49.97573 Alpha virt. eigenvalues -- 49.99412 215.77332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.505341 -0.214696 -0.130638 -0.002775 -0.058155 0.000446 2 C -0.214696 5.387333 0.251992 -0.164822 0.055120 0.004699 3 O -0.130638 0.251992 8.336722 0.098046 -0.036552 0.010836 4 C -0.002775 -0.164822 0.098046 5.288479 -0.069996 -0.054267 5 C -0.058155 0.055120 -0.036552 -0.069996 5.405011 0.416432 6 H 0.000446 0.004699 0.010836 -0.054267 0.416432 0.549749 7 H 0.000651 -0.004047 -0.001692 -0.029555 0.410597 -0.026619 8 H 0.000651 -0.004047 -0.001692 -0.029555 0.410597 -0.026619 9 H 0.001422 -0.004737 -0.038373 0.433601 -0.040173 -0.003129 10 H 0.001422 -0.004737 -0.038373 0.433601 -0.040173 -0.003129 11 O -0.026878 0.409035 -0.072308 -0.037325 0.025583 0.000436 12 Cl 0.169226 0.138944 0.005319 -0.010340 -0.004029 0.000015 13 H 0.451383 -0.078042 0.004218 0.001937 -0.002713 -0.000000 14 H 0.451383 -0.078042 0.004218 0.001937 -0.002713 -0.000000 7 8 9 10 11 12 1 C 0.000651 0.000651 0.001422 0.001422 -0.026878 0.169226 2 C -0.004047 -0.004047 -0.004737 -0.004737 0.409035 0.138944 3 O -0.001692 -0.001692 -0.038373 -0.038373 -0.072308 0.005319 4 C -0.029555 -0.029555 0.433601 0.433601 -0.037325 -0.010340 5 C 0.410597 0.410597 -0.040173 -0.040173 0.025583 -0.004029 6 H -0.026619 -0.026619 -0.003129 -0.003129 0.000436 0.000015 7 H 0.556365 -0.031132 0.006821 -0.007017 -0.000226 -0.000028 8 H -0.031132 0.556365 -0.007017 0.006821 -0.000226 -0.000028 9 H 0.006821 -0.007017 0.558991 -0.040960 0.000355 -0.000015 10 H -0.007017 0.006821 -0.040960 0.558991 0.000355 -0.000015 11 O -0.000226 -0.000226 0.000355 0.000355 8.125954 -0.040735 12 Cl -0.000028 -0.000028 -0.000015 -0.000015 -0.040735 16.864454 13 H 0.000020 -0.000038 0.000096 -0.000055 -0.002916 -0.044029 14 H -0.000038 0.000020 -0.000055 0.000096 -0.002916 -0.044029 13 14 1 C 0.451383 0.451383 2 C -0.078042 -0.078042 3 O 0.004218 0.004218 4 C 0.001937 0.001937 5 C -0.002713 -0.002713 6 H -0.000000 -0.000000 7 H 0.000020 -0.000038 8 H -0.000038 0.000020 9 H 0.000096 -0.000055 10 H -0.000055 0.000096 11 O -0.002916 -0.002916 12 Cl -0.044029 -0.044029 13 H 0.544313 -0.037109 14 H -0.037109 0.544313 Mulliken charges: 1 1 C -0.148783 2 C 0.306045 3 O -0.391725 4 C 0.141036 5 C -0.468835 6 H 0.131148 7 H 0.125900 8 H 0.125900 9 H 0.133172 10 H 0.133172 11 O -0.378188 12 Cl -0.034711 13 H 0.162935 14 H 0.162935 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.177086 2 C 0.306045 3 O -0.391725 4 C 0.407380 5 C -0.085887 11 O -0.378188 12 Cl -0.034711 APT charges: 1 1 C 0.221138 2 C 1.147485 3 O -0.953286 4 C 0.542721 5 C 0.036465 6 H -0.004684 7 H -0.002439 8 H -0.002439 9 H -0.033244 10 H -0.033244 11 O -0.689638 12 Cl -0.248636 13 H 0.009901 14 H 0.009901 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.240939 2 C 1.147485 3 O -0.953286 4 C 0.476233 5 C 0.026903 11 O -0.689638 12 Cl -0.248636 Electronic spatial extent (au): = 1371.4373 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2406 Y= -3.0114 Z= -0.0000 Tot= 3.7535 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.9857 YY= -53.3642 ZZ= -47.5740 XY= 0.9960 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9889 YY= -4.3896 ZZ= 1.4006 XY= 0.9960 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.9955 YYY= -2.4117 ZZZ= -0.0000 XYY= -3.7558 XXY= -3.8547 XXZ= -0.0000 XZZ= -0.2605 YZZ= -0.4467 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1367.4847 YYYY= -347.6704 ZZZZ= -68.9293 XXXY= 187.8790 XXXZ= -0.0000 YYYX= 198.7456 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -279.1671 XXZZ= -245.2350 YYZZ= -65.2979 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 70.6087 N-N= 3.596377824059D+02 E-N=-2.531983987360D+03 KE= 7.651440912434D+02 Symmetry A' KE= 7.047576568155D+02 Symmetry A" KE= 6.038643442789D+01 Exact polarizability: 86.417 -10.671 69.081 -0.000 0.000 52.459 Approx polarizability: 101.065 -8.626 106.445 0.000 0.000 78.445 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 --- -4.9650 -2.8709 -2.2161 0.0025 0.0030 0.0032 Low frequencies --- 29.2745 65.9152 132.3403 Diagonal vibrational polarizability: 17.0608221 6.4742546 77.2204654 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 -- 29.2334 65.9149 132.3400 Red. masses -- 3.4030 3.0752 2.0540 Frc consts -- 0.0017 0.0079 0.0212 IR Inten -- 2.0899 0.0678 6.4156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.27 -0.00 -0.00 -0.07 0.00 0.00 -0.11 2 6 -0.00 -0.00 0.13 -0.00 -0.00 -0.02 0.00 0.00 0.08 3 8 -0.00 -0.00 0.06 0.00 0.00 0.20 0.00 0.00 0.20 4 6 -0.00 0.00 -0.01 0.00 0.00 0.21 0.00 -0.00 -0.12 5 6 0.00 0.00 -0.19 -0.00 -0.00 -0.18 -0.00 -0.00 -0.04 6 1 0.00 0.00 -0.24 -0.00 -0.00 -0.15 -0.00 -0.00 -0.43 7 1 0.07 -0.08 -0.23 0.04 -0.26 -0.34 0.26 0.23 0.17 8 1 -0.07 0.08 -0.23 -0.04 0.26 -0.34 -0.26 -0.23 0.17 9 1 -0.07 0.08 0.03 -0.06 0.24 0.37 -0.17 -0.17 -0.27 10 1 0.07 -0.08 0.03 0.06 -0.24 0.37 0.17 0.17 -0.27 11 8 -0.00 -0.00 0.10 -0.00 0.00 -0.19 0.00 0.00 0.06 12 17 0.00 0.00 -0.15 0.00 0.00 0.02 -0.00 -0.00 -0.02 13 1 0.02 -0.29 0.48 0.01 0.08 -0.13 0.08 0.16 -0.23 14 1 -0.02 0.29 0.48 -0.01 -0.08 -0.13 -0.08 -0.16 -0.23 4 5 6 A' A' A" Frequencies -- 132.7411 244.7563 257.8006 Red. masses -- 4.9466 7.8155 1.2205 Frc consts -- 0.0514 0.2759 0.0478 IR Inten -- 1.1853 1.8371 0.7115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.09 -0.00 0.02 -0.21 0.00 0.00 -0.00 -0.01 2 6 -0.07 -0.20 0.00 -0.10 -0.03 -0.00 -0.00 -0.00 0.04 3 8 -0.04 -0.17 0.00 0.03 0.14 -0.00 0.00 0.00 0.08 4 6 -0.09 0.04 -0.00 0.01 0.11 0.00 -0.00 0.00 -0.09 5 6 0.17 0.23 -0.00 -0.24 -0.06 0.00 -0.00 -0.00 -0.00 6 1 0.11 0.49 -0.00 -0.17 -0.36 -0.00 -0.00 -0.00 0.58 7 1 0.33 0.19 0.00 -0.43 -0.01 -0.00 -0.43 -0.19 -0.23 8 1 0.33 0.19 -0.00 -0.43 -0.01 0.00 0.43 0.19 -0.23 9 1 -0.21 0.08 0.00 0.07 0.08 -0.01 -0.07 -0.10 -0.18 10 1 -0.21 0.08 -0.00 0.07 0.08 0.01 0.07 0.10 -0.18 11 8 -0.06 -0.20 0.00 -0.38 0.03 0.00 -0.00 0.00 0.00 12 17 0.09 0.15 -0.00 0.29 0.00 0.00 0.00 -0.00 -0.00 13 1 -0.21 -0.06 -0.00 0.01 -0.19 -0.01 0.03 0.04 -0.04 14 1 -0.21 -0.06 0.00 0.01 -0.19 0.01 -0.03 -0.04 -0.04 7 8 9 A' A' A" Frequencies -- 337.8734 413.2463 576.7512 Red. masses -- 5.7134 3.9038 2.5281 Frc consts -- 0.3843 0.3928 0.4955 IR Inten -- 12.0969 1.0362 4.2381 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.00 -0.05 -0.05 0.00 0.00 0.00 0.10 2 6 0.02 0.02 -0.00 0.06 -0.15 -0.00 0.00 -0.00 0.30 3 8 -0.15 -0.07 -0.00 0.19 -0.00 -0.00 0.00 -0.00 -0.11 4 6 -0.26 0.12 0.00 0.16 0.22 -0.00 0.00 0.00 -0.00 5 6 -0.28 0.17 -0.00 -0.16 0.03 0.00 -0.00 0.00 0.01 6 1 -0.27 0.12 -0.00 -0.04 -0.44 0.00 0.00 -0.00 -0.01 7 1 -0.32 0.18 -0.00 -0.45 0.11 -0.01 0.01 0.02 0.02 8 1 -0.32 0.18 0.00 -0.45 0.11 0.01 -0.01 -0.02 0.02 9 1 -0.33 0.14 0.00 0.13 0.21 -0.01 0.08 0.07 0.06 10 1 -0.33 0.14 -0.00 0.13 0.21 0.01 -0.08 -0.07 0.06 11 8 0.31 -0.03 -0.00 0.08 -0.16 0.00 -0.00 0.00 -0.12 12 17 0.11 -0.09 -0.00 -0.10 0.06 -0.00 0.00 0.00 -0.02 13 1 0.16 0.00 0.00 -0.14 -0.03 -0.00 0.32 0.48 -0.29 14 1 0.16 0.00 -0.00 -0.14 -0.03 0.00 -0.32 -0.48 -0.29 10 11 12 A' A' A" Frequencies -- 686.6831 778.1217 813.6842 Red. masses -- 6.6287 5.8666 1.0940 Frc consts -- 1.8416 2.0928 0.4268 IR Inten -- 6.8471 32.3231 0.8915 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.32 -0.00 -0.29 0.45 0.00 -0.00 0.00 -0.01 2 6 0.18 -0.08 -0.00 -0.12 -0.04 -0.00 0.00 -0.00 -0.00 3 8 0.09 -0.28 0.00 -0.06 -0.04 0.00 0.00 0.00 0.02 4 6 -0.07 -0.02 0.00 0.15 0.10 0.00 -0.00 -0.00 -0.07 5 6 -0.08 0.07 -0.00 0.08 -0.03 -0.00 -0.00 -0.00 -0.04 6 1 -0.05 -0.03 0.00 0.17 -0.36 0.00 -0.00 0.00 0.18 7 1 -0.16 0.09 -0.01 -0.12 0.01 -0.01 -0.20 0.38 0.19 8 1 -0.16 0.09 0.01 -0.12 0.01 0.01 0.20 -0.38 0.19 9 1 -0.18 0.01 -0.00 0.07 0.10 -0.01 -0.09 0.45 0.23 10 1 -0.18 0.01 0.00 0.07 0.10 0.01 0.09 -0.45 0.23 11 8 -0.28 -0.00 0.00 -0.01 -0.07 -0.00 -0.00 -0.00 0.00 12 17 -0.04 0.01 0.00 0.11 -0.13 -0.00 0.00 -0.00 0.00 13 1 0.36 0.28 0.03 -0.27 0.36 0.06 -0.01 -0.03 0.01 14 1 0.36 0.28 -0.03 -0.27 0.36 -0.06 0.01 0.03 0.01 13 14 15 A' A" A' Frequencies -- 881.1800 940.4142 947.7057 Red. masses -- 2.8519 2.0043 5.0597 Frc consts -- 1.3047 1.0444 2.6774 IR Inten -- 16.5083 6.2613 13.6629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.12 -0.00 0.00 -0.00 -0.20 0.29 0.05 0.00 2 6 0.02 -0.10 0.00 -0.00 -0.00 0.21 -0.18 -0.10 -0.00 3 8 0.13 0.20 -0.00 -0.00 0.00 -0.04 -0.21 0.20 0.00 4 6 -0.11 -0.10 0.00 -0.00 0.00 -0.00 -0.01 0.15 0.00 5 6 -0.13 -0.00 0.00 0.00 -0.00 0.00 0.15 -0.14 -0.00 6 1 -0.30 0.67 -0.00 0.00 -0.00 -0.01 0.21 -0.36 0.00 7 1 0.30 -0.07 0.04 0.01 -0.02 -0.01 0.05 -0.14 -0.02 8 1 0.30 -0.07 -0.04 -0.01 0.02 -0.01 0.05 -0.14 0.02 9 1 0.16 -0.14 0.01 0.02 -0.01 -0.00 -0.08 0.17 0.01 10 1 0.16 -0.14 -0.01 -0.02 0.01 -0.00 -0.08 0.17 -0.01 11 8 -0.01 -0.13 -0.00 0.00 -0.00 -0.05 0.01 -0.22 0.00 12 17 0.01 -0.02 0.00 -0.00 0.00 0.02 -0.03 0.03 -0.00 13 1 -0.06 0.11 0.02 0.12 -0.62 0.23 0.44 0.03 -0.00 14 1 -0.06 0.11 -0.02 -0.12 0.62 0.23 0.44 0.03 0.00 16 17 18 A' A' A" Frequencies -- 1037.9424 1134.8849 1177.4519 Red. masses -- 3.0946 2.1695 1.5242 Frc consts -- 1.9643 1.6463 1.2450 IR Inten -- 67.6485 8.1754 3.5558 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 2 6 -0.08 0.00 0.00 0.02 0.01 0.00 0.00 -0.00 -0.01 3 8 -0.16 -0.05 -0.00 -0.01 -0.10 0.00 -0.00 0.00 -0.05 4 6 0.31 -0.08 -0.00 0.03 0.22 -0.00 0.00 0.00 0.17 5 6 -0.15 0.12 0.00 -0.08 -0.18 0.00 -0.00 0.00 -0.12 6 1 -0.23 0.47 0.00 -0.22 0.43 0.00 0.00 -0.00 0.24 7 1 0.05 0.16 0.06 0.47 -0.24 0.08 -0.14 0.36 0.11 8 1 0.05 0.16 -0.06 0.47 -0.24 -0.08 0.14 -0.36 0.11 9 1 0.42 -0.19 -0.04 0.00 0.22 -0.01 -0.37 -0.35 -0.14 10 1 0.42 -0.19 0.04 0.00 0.22 0.01 0.37 0.35 -0.14 11 8 0.01 -0.03 -0.00 -0.00 0.05 -0.00 -0.00 0.00 -0.00 12 17 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 0.17 -0.02 -0.01 -0.02 -0.01 -0.00 0.11 -0.01 -0.00 14 1 0.17 -0.02 0.01 -0.02 -0.01 0.00 -0.11 0.01 -0.00 19 20 21 A' A" A" Frequencies -- 1186.2636 1196.9036 1297.6489 Red. masses -- 3.0677 1.1250 1.1008 Frc consts -- 2.5435 0.9496 1.0921 IR Inten -- 513.5636 0.0166 1.0646 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 -0.00 0.00 0.02 -0.00 0.00 -0.00 2 6 0.32 -0.11 -0.00 -0.00 0.00 -0.09 0.00 -0.00 0.00 3 8 -0.19 0.10 0.00 0.00 -0.00 0.02 -0.00 0.00 0.03 4 6 0.07 -0.00 -0.00 -0.00 0.00 -0.02 0.00 0.00 0.02 5 6 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.08 6 1 0.01 -0.02 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.11 7 1 0.00 0.02 0.01 0.01 -0.04 -0.01 -0.08 0.22 0.05 8 1 0.00 0.02 -0.01 -0.01 0.04 -0.01 0.08 -0.22 0.05 9 1 -0.17 0.03 -0.01 0.03 0.04 0.01 0.63 -0.19 0.00 10 1 -0.17 0.03 0.01 -0.03 -0.04 0.01 -0.63 0.19 0.00 11 8 -0.04 0.01 0.00 0.00 0.00 0.02 -0.00 -0.00 0.00 12 17 -0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 13 1 -0.61 0.11 0.00 0.69 -0.10 -0.01 -0.00 -0.00 0.00 14 1 -0.61 0.11 -0.00 -0.69 0.10 -0.01 0.00 0.00 0.00 22 23 24 A' A' A' Frequencies -- 1323.7314 1400.5417 1426.6639 Red. masses -- 1.6438 1.2961 1.3542 Frc consts -- 1.6971 1.4979 1.6240 IR Inten -- 55.1598 0.8175 8.0139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.03 -0.00 -0.02 0.00 -0.00 -0.01 0.00 0.00 2 6 0.15 -0.05 0.00 0.06 -0.01 -0.00 0.04 -0.00 -0.00 3 8 -0.04 0.04 -0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 4 6 0.03 -0.01 0.00 -0.10 0.06 -0.00 -0.07 0.06 0.00 5 6 -0.01 -0.00 0.00 -0.01 0.08 -0.00 0.10 -0.10 -0.00 6 1 -0.01 0.02 0.00 0.11 -0.39 0.00 -0.07 0.52 0.00 7 1 0.01 0.01 0.02 0.17 -0.22 -0.15 -0.42 0.21 0.09 8 1 0.01 0.01 -0.02 0.17 -0.22 0.15 -0.42 0.21 -0.09 9 1 -0.18 0.04 0.00 0.51 -0.20 -0.06 0.32 -0.11 -0.05 10 1 -0.18 0.04 -0.00 0.51 -0.20 0.06 0.32 -0.11 0.05 11 8 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 12 17 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 13 1 0.62 -0.22 0.05 0.05 -0.06 0.03 0.01 -0.06 0.04 14 1 0.62 -0.22 -0.05 0.05 -0.06 -0.03 0.01 -0.06 -0.04 25 26 27 A' A" A' Frequencies -- 1452.7805 1487.5072 1498.8476 Red. masses -- 1.0938 1.0382 1.0493 Frc consts -- 1.3602 1.3535 1.3889 IR Inten -- 22.8138 7.6266 3.2156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 4 6 -0.01 0.01 -0.00 0.00 0.00 -0.02 -0.02 0.04 0.00 5 6 0.01 -0.00 -0.00 -0.00 -0.00 -0.05 -0.02 -0.04 0.00 6 1 -0.00 0.02 0.00 0.00 -0.00 0.70 0.05 -0.28 -0.00 7 1 -0.02 -0.00 -0.01 0.49 -0.05 0.05 0.21 0.41 0.35 8 1 -0.02 -0.00 0.01 -0.49 0.05 0.05 0.21 0.41 -0.35 9 1 0.04 -0.01 -0.01 -0.00 0.04 0.00 -0.05 -0.28 -0.21 10 1 0.04 -0.01 0.01 0.00 -0.04 0.00 -0.05 -0.28 0.21 11 8 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 12 17 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 13 1 0.16 0.53 -0.43 -0.00 -0.00 0.00 0.00 0.01 -0.00 14 1 0.16 0.53 0.43 0.00 0.00 0.00 0.00 0.01 0.00 28 29 30 A' A' A' Frequencies -- 1517.7425 1811.2612 3037.2860 Red. masses -- 1.0825 12.0177 1.0349 Frc consts -- 1.4692 23.2291 5.6251 IR Inten -- 7.5475 224.1791 15.2328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.04 -0.03 -0.00 0.00 0.00 -0.00 2 6 0.02 0.00 0.00 0.21 0.77 0.00 0.00 -0.00 -0.00 3 8 -0.02 -0.01 -0.00 -0.01 -0.05 -0.00 -0.00 0.00 0.00 4 6 -0.04 -0.06 -0.00 0.03 0.01 0.00 0.00 -0.00 0.00 5 6 -0.01 -0.02 -0.00 -0.01 -0.01 -0.00 -0.03 0.04 0.00 6 1 0.03 -0.16 0.00 -0.02 0.05 0.00 0.57 0.16 -0.00 7 1 0.11 0.23 0.19 0.02 -0.02 -0.00 -0.11 -0.31 0.47 8 1 0.11 0.23 -0.19 0.02 -0.02 0.00 -0.11 -0.31 -0.47 9 1 0.26 0.41 0.37 -0.12 0.04 -0.03 0.00 0.01 -0.01 10 1 0.26 0.41 -0.37 -0.12 0.04 0.03 0.00 0.01 0.01 11 8 -0.00 -0.00 -0.00 -0.12 -0.50 -0.00 -0.00 0.00 0.00 12 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 0.00 -0.00 -0.00 -0.13 -0.09 0.07 -0.00 -0.00 -0.00 14 1 0.00 -0.00 0.00 -0.13 -0.09 -0.07 -0.00 -0.00 0.00 31 32 33 A' A' A" Frequencies -- 3056.0739 3087.3977 3089.2857 Red. masses -- 1.0579 1.0572 1.1067 Frc consts -- 5.8213 5.9371 6.2230 IR Inten -- 12.2375 11.8284 0.2725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.01 -0.07 -0.00 -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 6 0.02 0.06 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.08 5 6 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.06 6 1 0.12 0.04 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.01 7 1 0.01 0.02 -0.04 -0.00 -0.00 0.01 0.08 0.24 -0.35 8 1 0.01 0.02 0.04 -0.00 -0.00 -0.01 -0.08 -0.24 -0.35 9 1 -0.11 -0.38 0.58 0.00 0.01 -0.01 -0.08 -0.31 0.45 10 1 -0.11 -0.38 -0.58 0.00 0.01 0.01 0.08 0.31 0.45 11 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 12 17 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 0.00 0.01 0.01 0.08 0.39 0.58 -0.00 0.00 0.00 14 1 0.00 0.01 -0.01 0.08 0.39 -0.58 0.00 -0.00 0.00 34 35 36 A' A" A" Frequencies -- 3102.1667 3115.1267 3138.2006 Red. masses -- 1.1005 1.1065 1.1074 Frc consts -- 6.2396 6.3261 6.4259 IR Inten -- 21.3801 33.7062 0.0057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.10 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 6 -0.00 -0.01 0.00 -0.00 -0.00 -0.06 0.00 0.00 0.00 5 6 -0.07 -0.05 0.00 -0.00 -0.00 -0.07 0.00 0.00 -0.00 6 1 0.76 0.20 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 7 1 0.06 0.22 -0.35 -0.10 -0.31 0.45 -0.00 -0.00 0.00 8 1 0.06 0.22 0.35 0.10 0.31 0.45 0.00 0.00 0.00 9 1 0.02 0.06 -0.09 -0.06 -0.25 0.35 -0.00 -0.00 0.00 10 1 0.02 0.06 0.09 0.06 0.25 0.35 0.00 0.00 0.00 11 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.09 0.41 0.57 14 1 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.09 -0.41 0.57 ------------------- - 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 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 17 and mass 34.96885 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 122.01346 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 223.193272 2088.755419 2278.214968 X 0.946908 0.321504 0.000000 Y -0.321504 0.946908 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.38807 0.04147 0.03802 Rotational constants (GHZ): 8.08600 0.86403 0.79217 Zero-point vibrational energy 285992.2 (Joules/Mol) 68.35377 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 42.06 94.84 190.41 190.98 352.15 (Kelvin) 370.92 486.12 594.57 829.82 987.98 1119.54 1170.71 1267.82 1353.05 1363.54 1493.37 1632.85 1694.09 1706.77 1722.08 1867.03 1904.55 2015.07 2052.65 2090.23 2140.19 2156.51 2183.69 2606.00 4369.98 4397.01 4442.08 4444.79 4463.33 4481.97 4515.17 Zero-point correction= 0.108929 (Hartree/Particle) Thermal correction to Energy= 0.117196 Thermal correction to Enthalpy= 0.118140 Thermal correction to Gibbs Free Energy= 0.074266 Sum of electronic and zero-point Energies= -767.317946 Sum of electronic and thermal Energies= -767.309678 Sum of electronic and thermal Enthalpies= -767.308734 Sum of electronic and thermal Free Energies= -767.352609 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 73.542 27.040 92.342 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.311 Rotational 0.889 2.981 28.453 Vibrational 71.764 21.078 23.577 Vibration 1 0.593 1.984 5.881 Vibration 2 0.597 1.971 4.272 Vibration 3 0.612 1.921 2.912 Vibration 4 0.613 1.921 2.906 Vibration 5 0.660 1.771 1.768 Vibration 6 0.667 1.750 1.677 Vibration 7 0.718 1.600 1.222 Vibration 8 0.777 1.441 0.915 Vibration 9 0.933 1.082 0.491 Q Log10(Q) Ln(Q) Total Bot 0.692126D-34 -34.159815 -78.655881 Total V=0 0.878711D+16 15.943846 36.712062 Vib (Bot) 0.354154D-47 -47.450808 -109.259523 Vib (Bot) 1 0.708275D+01 0.850202 1.957662 Vib (Bot) 2 0.313061D+01 0.495628 1.141226 Vib (Bot) 3 0.153955D+01 0.187395 0.431493 Vib (Bot) 4 0.153474D+01 0.186036 0.428364 Vib (Bot) 5 0.799375D+00 -0.097249 -0.223925 Vib (Bot) 6 0.754230D+00 -0.122496 -0.282058 Vib (Bot) 7 0.550306D+00 -0.259396 -0.597281 Vib (Bot) 8 0.427085D+00 -0.369486 -0.850772 Vib (Bot) 9 0.265066D+00 -0.576645 -1.327775 Vib (V=0) 0.449628D+03 2.652853 6.108420 Vib (V=0) 1 0.760037D+01 0.880835 2.028197 Vib (V=0) 2 0.367028D+01 0.564699 1.300268 Vib (V=0) 3 0.211871D+01 0.326072 0.750808 Vib (V=0) 4 0.211414D+01 0.325133 0.748647 Vib (V=0) 5 0.144287D+01 0.159227 0.366633 Vib (V=0) 6 0.140491D+01 0.147649 0.339973 Vib (V=0) 7 0.124353D+01 0.094656 0.217954 Vib (V=0) 8 0.115757D+01 0.063548 0.146325 Vib (V=0) 9 0.106592D+01 0.027723 0.063834 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.529743D+08 7.724065 17.785318 Rotational 0.368916D+06 5.566927 12.818324 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120556 -0.000000000 0.000053239 2 6 0.000014710 0.000000000 0.000112042 3 8 -0.000001949 -0.000000000 -0.000097980 4 6 -0.000045741 0.000000000 0.000135702 5 6 0.000004990 -0.000000000 -0.000008314 6 1 0.000004185 -0.000000000 0.000001154 7 1 0.000003087 0.000002628 0.000001422 8 1 0.000003087 -0.000002628 0.000001422 9 1 0.000009434 -0.000027471 -0.000027055 10 1 0.000009434 0.000027471 -0.000027055 11 8 -0.000004504 -0.000000000 -0.000006774 12 17 -0.000081433 0.000000000 -0.000077995 13 1 -0.000017928 -0.000009934 -0.000029903 14 1 -0.000017928 0.000009934 -0.000029903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135702 RMS 0.000043359 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109321 RMS 0.000026735 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 --- 0.00048 0.00229 0.00262 0.01977 0.04330 Eigenvalues --- 0.04487 0.04634 0.04863 0.05618 0.06103 Eigenvalues --- 0.07130 0.09401 0.11961 0.12420 0.12460 Eigenvalues --- 0.13382 0.13576 0.16558 0.18858 0.20637 Eigenvalues --- 0.22572 0.23457 0.24122 0.24568 0.29792 Eigenvalues --- 0.31936 0.33140 0.33531 0.33548 0.33896 Eigenvalues --- 0.34077 0.34426 0.34776 0.35474 0.43570 Eigenvalues --- 0.88361 Angle between quadratic step and forces= 35.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024097 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 3.03D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87330 0.00008 0.00000 0.00025 0.00025 2.87355 R2 3.37882 0.00011 0.00000 0.00067 0.00067 3.37949 R3 2.05651 -0.00001 0.00000 -0.00005 -0.00005 2.05646 R4 2.05651 -0.00001 0.00000 -0.00005 -0.00005 2.05646 R5 2.54386 -0.00002 0.00000 -0.00011 -0.00011 2.54374 R6 2.26542 0.00000 0.00000 0.00000 0.00000 2.26542 R7 2.74550 0.00007 0.00000 0.00045 0.00045 2.74595 R8 2.85705 0.00001 0.00000 0.00000 0.00000 2.85705 R9 2.06153 -0.00004 0.00000 -0.00013 -0.00013 2.06140 R10 2.06153 -0.00004 0.00000 -0.00013 -0.00013 2.06140 R11 2.06397 0.00000 0.00000 0.00001 0.00001 2.06397 R12 2.06234 -0.00000 0.00000 -0.00001 -0.00001 2.06233 R13 2.06234 -0.00000 0.00000 -0.00001 -0.00001 2.06233 A1 1.97149 0.00005 0.00000 0.00010 0.00010 1.97159 A2 1.90972 0.00003 0.00000 0.00034 0.00034 1.91006 A3 1.90972 0.00003 0.00000 0.00034 0.00034 1.91006 A4 1.88890 -0.00005 0.00000 -0.00042 -0.00042 1.88848 A5 1.88890 -0.00005 0.00000 -0.00042 -0.00042 1.88848 A6 1.89350 -0.00002 0.00000 0.00005 0.00005 1.89356 A7 1.88941 0.00000 0.00000 -0.00001 -0.00001 1.88940 A8 2.21265 -0.00001 0.00000 -0.00010 -0.00010 2.21255 A9 2.18113 0.00001 0.00000 0.00011 0.00011 2.18124 A10 2.02617 -0.00004 0.00000 -0.00020 -0.00020 2.02598 A11 1.87919 -0.00001 0.00000 -0.00013 -0.00013 1.87906 A12 1.89017 -0.00001 0.00000 -0.00020 -0.00020 1.88997 A13 1.89017 -0.00001 0.00000 -0.00020 -0.00020 1.88997 A14 1.95891 0.00001 0.00000 0.00019 0.00019 1.95910 A15 1.95891 0.00001 0.00000 0.00019 0.00019 1.95910 A16 1.88434 -0.00000 0.00000 0.00013 0.00013 1.88447 A17 1.91085 0.00001 0.00000 0.00006 0.00006 1.91091 A18 1.93932 0.00000 0.00000 0.00001 0.00001 1.93933 A19 1.93932 0.00000 0.00000 0.00001 0.00001 1.93933 A20 1.88941 -0.00000 0.00000 -0.00002 -0.00002 1.88939 A21 1.88941 -0.00000 0.00000 -0.00002 -0.00002 1.88939 A22 1.89416 -0.00001 0.00000 -0.00003 -0.00003 1.89413 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03620 -0.00000 0.00000 -0.00023 -0.00023 -1.03643 D4 2.10540 -0.00000 0.00000 -0.00023 -0.00023 2.10516 D5 1.03620 0.00000 0.00000 0.00023 0.00023 1.03643 D6 -2.10540 0.00000 0.00000 0.00023 0.00023 -2.10516 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 D9 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -1.01963 0.00001 0.00000 0.00003 0.00003 -1.01960 D11 1.01963 -0.00001 0.00000 -0.00003 -0.00003 1.01960 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 -1.05547 0.00000 0.00000 0.00001 0.00001 -1.05546 D14 1.05547 -0.00000 0.00000 -0.00001 -0.00001 1.05546 D15 1.06302 0.00001 0.00000 0.00022 0.00022 1.06324 D16 -3.13405 0.00001 0.00000 0.00023 0.00023 -3.13381 D17 -1.02310 0.00001 0.00000 0.00021 0.00021 -1.02289 D18 -1.06302 -0.00001 0.00000 -0.00022 -0.00022 -1.06324 D19 1.02310 -0.00001 0.00000 -0.00021 -0.00021 1.02289 D20 3.13405 -0.00001 0.00000 -0.00023 -0.00023 3.13381 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000808 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-1.175287D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5205 -DE/DX = 0.0001 ! ! R2 R(1,12) 1.788 -DE/DX = 0.0001 ! ! R3 R(1,13) 1.0883 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0883 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3462 -DE/DX = 0.0 ! ! R6 R(2,11) 1.1988 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4529 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.5119 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0909 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0909 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0922 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0913 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(2,1,12) 112.958 -DE/DX = 0.0 ! ! A2 A(2,1,13) 109.4191 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4191 -DE/DX = 0.0 ! ! A4 A(12,1,13) 108.2261 -DE/DX = 0.0 ! ! A5 A(12,1,14) 108.2261 -DE/DX = 0.0 ! ! A6 A(13,1,14) 108.4898 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.255 -DE/DX = 0.0 ! ! A8 A(1,2,11) 126.7756 -DE/DX = 0.0 ! ! A9 A(3,2,11) 124.9694 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.0911 -DE/DX = 0.0 ! ! A11 A(3,4,5) 107.6698 -DE/DX = 0.0 ! ! A12 A(3,4,9) 108.2986 -DE/DX = 0.0 ! ! A13 A(3,4,10) 108.2986 -DE/DX = 0.0 ! ! A14 A(5,4,9) 112.2374 -DE/DX = 0.0 ! ! A15 A(5,4,10) 112.2374 -DE/DX = 0.0 ! ! A16 A(9,4,10) 107.9647 -DE/DX = 0.0 ! ! A17 A(4,5,6) 109.4837 -DE/DX = 0.0 ! ! A18 A(4,5,7) 111.1146 -DE/DX = 0.0 ! ! A19 A(4,5,8) 111.1146 -DE/DX = 0.0 ! ! A20 A(6,5,7) 108.2552 -DE/DX = 0.0 ! ! A21 A(6,5,8) 108.2552 -DE/DX = 0.0 ! ! A22 A(7,5,8) 108.5276 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(12,1,2,11) 0.0 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -59.3697 -DE/DX = 0.0 ! ! D4 D(13,1,2,11) 120.6303 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) 59.3697 -DE/DX = 0.0 ! ! D6 D(14,1,2,11) -120.6303 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(11,2,3,4) 0.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) -58.4205 -DE/DX = 0.0 ! ! D11 D(2,3,4,10) 58.4205 -DE/DX = 0.0 ! ! D12 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D13 D(3,4,5,7) -60.4742 -DE/DX = 0.0 ! ! D14 D(3,4,5,8) 60.4742 -DE/DX = 0.0 ! ! D15 D(9,4,5,6) 60.9065 -DE/DX = 0.0 ! ! D16 D(9,4,5,7) -179.5677 -DE/DX = 0.0 ! ! D17 D(9,4,5,8) -58.6193 -DE/DX = 0.0 ! ! D18 D(10,4,5,6) -60.9065 -DE/DX = 0.0 ! ! D19 D(10,4,5,7) 58.6193 -DE/DX = 0.0 ! ! D20 D(10,4,5,8) 179.5677 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.147674D+01 0.375351D+01 0.125204D+02 x 0.140413D+01 0.356893D+01 0.119047D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.457391D+00 0.116257D+01 0.387793D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.693188D+02 0.102720D+02 0.114291D+02 aniso 0.347358D+02 0.514731D+01 0.572715D+01 xx 0.772997D+02 0.114546D+02 0.127450D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.524590D+02 0.777363D+01 0.864933D+01 zx 0.137405D+02 0.203614D+01 0.226551D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.781975D+02 0.115877D+02 0.128930D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.30761853 -0.00000000 0.30141567 6 -3.11547455 0.00000002 0.91114616 8 -3.38152877 0.00000002 3.44105045 6 -5.96001353 0.00000004 4.38401395 6 -5.83947992 0.00000004 7.23851566 1 -7.75448288 0.00000006 8.00840543 1 -4.86086633 -1.67402970 7.94078045 1 -4.86086630 1.67402977 7.94078045 1 -6.91993700 1.66743842 3.64367782 1 -6.91993703 -1.66743832 3.64367782 8 -4.82591317 0.00000003 -0.57428805 17 0.32008208 -0.00000001 -3.01858758 1 0.57024326 1.66889932 1.12199461 1 0.57024324 -1.66889934 1.12199461 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.147674D+01 0.375351D+01 0.125204D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.147674D+01 0.375351D+01 0.125204D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.693188D+02 0.102720D+02 0.114291D+02 aniso 0.347358D+02 0.514731D+01 0.572715D+01 xx 0.700182D+02 0.103756D+02 0.115444D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.524590D+02 0.777363D+01 0.864933D+01 zx -0.113686D+02 -0.168465D+01 -0.187443D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.854790D+02 0.126667D+02 0.140936D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C4H7Cl1O2\ESSELMAN\15-M ay-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C4H7O2Cl ethyl chloroacetate\\0,1\C,0.1012395227,-0.00 00000033,0.2041822927\C,-0.0521841744,0.0000000037,1.7169043733\O,1.17 71425248,-0.0000000007,2.2654265634\C,1.2289809629,0.000000005,3.71735 68716\C,2.6849928265,-0.0000000012,4.1245676323\H,2.75849422,0.0000000 029,5.21429681\H,3.1987371895,-0.8858583904,3.7472759425\H,3.198737199 ,0.8858583795,3.7472759353\H,0.699144163,0.8823703952,4.0790045793\H,0 .6991441536,-0.8823703767,4.0790045865\O,-1.0799313812,0.0000000116,2. 3340544865\Cl,-1.466354772,0.0000000016,-0.6558026075\H,0.6580008267,0 .8831434859,-0.1030237468\H,0.6580008173,-0.8831435009,-0.1030237396\\ Version=ES64L-G16RevC.01\State=1-A'\HF=-767.4268744\RMSD=7.515e-10\RMS F=4.336e-05\ZeroPoint=0.1089287\Thermal=0.1171961\ETot=-767.3096783\HT ot=-767.3087341\GTot=-767.3526087\Dipole=1.4041256,0.,0.4573913\Dipole Deriv=0.5099517,0.,0.5073269,0.,0.1228255,0.,0.2746605,0.,0.0306373,1. 7508312,0.,0.4228614,0.,0.2416868,0.,0.2214206,0.,1.4499358,-1.2354845 ,0.,-0.6232963,0.,-0.2544336,0.,-0.7564112,0.,-1.3699392,0.4097369,0., 0.1567892,0.,0.2976387,0.,0.4109703,0.,0.9207885,-0.0174859,0.,-0.0640 481,0.,0.1022063,0.,-0.0706148,0.,0.0246755,0.0298109,0.,-0.0119104,0. ,0.0847901,0.,-0.0386543,0.,-0.1286524,-0.0066794,0.0449778,-0.0039686 ,0.0806325,-0.0593276,-0.0515023,0.0487365,-0.067116,0.0586897,-0.0066 794,-0.0449778,-0.0039686,-0.0806325,-0.0593276,0.0515023,0.0487365,0. 067116,0.0586897,-0.0064391,0.0682881,0.0265385,0.0635386,-0.0497758,- 0.0530973,-0.06459,-0.0054905,-0.043518,-0.0064391,-0.0682881,0.026538 5,-0.0635386,-0.0497758,0.0530973,-0.06459,0.0054905,-0.043518,-1.0098 912,0.,-0.0440754,0.,-0.3087603,0.,0.2645963,0.,-0.7502635,-0.3584153, 0.,-0.2465902,0.,-0.1374248,0.,-0.1724912,0.,-0.2500673,-0.0264084,-0. 0440226,-0.0710985,-0.0583917,0.034839,0.0134898,-0.0508846,-0.0033621 ,0.021271,-0.0264084,0.0440226,-0.0710985,0.0583917,0.034839,-0.013489 8,-0.0508846,0.0033621,0.021271\Polar=77.2997375,0.,52.459038,13.74052 13,0.,78.1974858\Quadrupole=-3.1528439,1.0413439,2.1115,0.,1.0692339,0 .\PG=CS [SG(C4H1Cl1O2),X(H6)]\NImag=0\\0.42223420,0.,0.54964056,-0.051 02048,0.,0.41006322,-0.06149953,0.,0.00363026,0.84096502,0.,-0.0916223 5,0.,0.,0.22879694,0.00210549,0.,-0.17010387,-0.20999780,0.,0.68673016 ,-0.00410284,0.,-0.01494007,-0.20785477,0.,-0.04523352,0.40828625,0.,0 .01106935,0.,0.,-0.06624006,0.,0.,0.07477344,-0.03448367,0.,-0.0306699 0,-0.06008305,0.,-0.15446062,0.07484880,0.,0.40987316,-0.00474773,0.,- 0.00045589,-0.00595855,0.,-0.04498386,-0.08361692,0.,0.03447335,0.5505 0454,0.,0.00463950,0.,0.,0.00027581,0.,0.,-0.06618498,0.,0.,0.61502328 ,-0.00228838,0.,0.00223550,-0.04251586,0.,-0.03173647,0.01005841,0.,-0 .15426305,-0.03604234,0.,0.40483166,0.00019195,0.,-0.00010103,-0.00158 778,0.,0.00174806,-0.00087120,0.,-0.00646961,-0.20452238,0.,-0.0281124 3,0.49172875,0.,0.00017017,0.,0.,-0.00010470,0.,0.,0.00146051,0.,0.,-0 .08644949,0.,0.,0.57227750,-0.00149555,0.,-0.00021523,0.00654292,0.,-0 .00750980,-0.04802659,0.,-0.03046342,-0.01405915,0.,-0.07463660,-0.026 82395,0.,0.56587618,-0.00045776,0.,-0.00001010,0.00227363,0.,-0.001971 73,-0.00883478,0.,-0.00449033,0.00241208,0.,-0.03043371,-0.04958792,0. ,-0.01465262,0.05158343,0.,-0.00010797,0.,0.,0.00052342,0.,0.,0.001008 23,0.,0.,-0.00223593,0.,0.,-0.04592363,0.,0.,0.04520482,0.00002599,0., 0.00004966,0.00156666,0.,0.00026333,-0.00312856,0.,0.00034527,0.001635 17,0.,-0.00926237,-0.01728743,0.,-0.30731232,0.01952455,0.,0.33484995, 0.00002255,0.00008342,0.00000189,-0.00083579,-0.00011179,0.00037954,0. 00284041,-0.00094283,0.00113001,-0.01781496,0.02985822,0.01310425,-0.1 0278549,0.09608082,0.04121321,0.00072543,-0.00302907,-0.00042132,0.114 06982,0.00004315,-0.00004110,0.00000163,0.00014070,0.00007540,0.000140 76,-0.00008977,0.00028762,0.00052370,-0.00008991,0.00106153,0.00065280 ,0.09818519,-0.22380317,-0.07470919,-0.00146626,0.00080271,0.00015070, -0.10831071,0.23950842,-0.00003319,-0.00001155,-0.00001625,-0.00092804 ,-0.00005206,0.00006575,0.00102752,0.00051052,0.00199229,-0.00542985,0 .00883005,0.00186540,0.04348260,-0.07516373,-0.07914920,0.01516183,-0. 02664168,-0.00990282,-0.04584217,0.08282795,0.08127940,0.00002255,-0.0 0008342,0.00000189,-0.00083579,0.00011179,0.00037954,0.00284041,0.0009 4283,0.00113001,-0.01781496,-0.02985822,0.01310425,-0.10278550,-0.0960 8082,0.04121321,0.00072543,0.00302907,-0.00042132,0.00746976,0.0120208 0,-0.00653871,0.11406982,-0.00004315,-0.00004110,-0.00000163,-0.000140 70,0.00007540,-0.00014076,0.00008977,0.00028762,-0.00052370,0.00008991 ,0.00106153,-0.00065280,-0.09818519,-0.22380317,0.07470919,0.00146626, 0.00080271,-0.00015070,-0.01202081,-0.02034397,0.00977867,0.10831071,0 .23950841,-0.00003319,0.00001155,-0.00001625,-0.00092804,0.00005206,0. 00006575,0.00102752,-0.00051052,0.00199229,-0.00542985,-0.00883005,0.0 0186540,0.04348260,0.07516374,-0.07914920,0.01516183,0.02664168,-0.009 90282,-0.00653871,-0.00977867,0.00400292,-0.04584217,-0.08282795,0.081 27940,0.00002357,0.00055100,0.00001059,0.00199782,-0.00090112,-0.00169 348,0.00130778,-0.00310860,0.00031906,-0.11037384,0.10295885,0.0396956 0,-0.01527043,0.02629156,0.00918568,0.00099207,-0.00012138,-0.00035735 ,-0.00537834,-0.00055498,-0.00206352,0.00141160,-0.00037447,0.00073093 ,0.11790804,-0.00015672,-0.00042174,0.00002716,0.00359055,0.00082610,- 0.00047201,-0.00374292,0.00616588,-0.00317120,0.10165396,-0.23090742,- 0.06603612,-0.00121029,0.00261497,0.00158748,0.00069049,0.00003150,0.0 0033288,-0.00101854,0.00154781,0.00015885,0.00037498,0.00093826,0.0002 2134,-0.11189541,0.24033496,0.00018904,0.00062661,-0.00020475,0.008832 54,-0.00116629,0.00079160,0.01066642,-0.02881504,-0.03436763,0.0364672 3,-0.05903157,-0.06940460,-0.00447126,0.00904051,0.00501139,0.00062505 ,-0.00007970,0.00035954,-0.00267530,-0.00044669,0.00016455,0.00040721, -0.00052083,0.00000733,-0.04159179,0.07278332,0.09001499,0.00002357,-0 .00055100,0.00001059,0.00199782,0.00090112,-0.00169348,0.00130778,0.00 310860,0.00031906,-0.11037384,-0.10295885,0.03969560,-0.01527043,-0.02 629156,0.00918568,0.00099207,0.00012138,-0.00035735,0.00141160,0.00037 447,0.00073093,-0.00537834,0.00055498,-0.00206352,0.00785808,0.0127664 9,-0.00485912,0.11790805,0.00015672,-0.00042174,-0.00002716,-0.0035905 5,0.00082610,0.00047201,0.00374292,0.00616588,0.00317120,-0.10165396,- 0.23090741,0.06603612,0.00121029,0.00261497,-0.00158748,-0.00069049,0. 00003150,-0.00033288,-0.00037498,0.00093826,-0.00022134,0.00101854,0.0 0154781,-0.00015885,-0.01276649,-0.02139905,0.00742386,0.11189541,0.24 033495,0.00018904,-0.00062661,-0.00020475,0.00883254,0.00116629,0.0007 9160,0.01066642,0.02881504,-0.03436763,0.03646723,0.05903157,-0.069404 60,-0.00447126,-0.00904051,0.00501139,0.00062505,0.00007970,0.00035954 ,0.00040721,0.00052083,0.00000733,-0.00267530,0.00044669,0.00016455,-0 .00485912,-0.00742386,0.00606858,-0.04159179,-0.07278332,0.09001499,-0 .01585090,0.,0.01986606,-0.54877425,0.,0.29338923,-0.11152084,0.,0.002 59479,0.00166602,0.,0.02013656,0.00059252,0.,-0.00181720,-0.00063004,0 .,-0.00069188,0.00026665,-0.00027173,0.00035333,0.00026665,0.00027173, 0.00035333,-0.00039653,-0.00090141,-0.00305643,-0.00039653,0.00090141, -0.00305643,0.66854066,0.,0.02403075,0.,0.,-0.07861473,0.,0.,0.0296561 6,0.,0.,-0.00621154,0.,0.,0.00100853,0.,0.,-0.00014608,0.,-0.00020491, -0.00005048,-0.00000929,0.00020491,-0.00005048,0.00000929,-0.00006627, 0.00029696,-0.00002213,0.00006627,0.00029696,0.00002213,0.,0.03146600, 0.04151698,0.,-0.02254223,0.27886022,0.,-0.29978463,0.00592204,0.,0.03 355098,-0.00172231,0.,-0.00403965,-0.00123156,0.,0.00324007,0.00074582 ,0.,0.00024137,-0.00068436,0.00007884,-0.00035061,-0.00068436,-0.00007 884,-0.00035061,0.00064851,0.00193392,0.00177371,0.00064851,-0.0019339 2,0.00177371,-0.32673825,0.,0.29697209,-0.12161100,0.,-0.04387505,-0.0 1472355,0.,-0.00266257,0.00112872,0.,-0.00548306,0.00005773,0.,0.00229 495,0.00009004,0.,-0.00045268,-0.00015390,0.,-0.00007602,0.00001368,-0 .00001730,0.00007789,0.00001368,0.00001730,0.00007790,-0.00001921,-0.0 0008360,-0.00034712,-0.00001921,0.00008359,-0.00034712,0.00480531,0.,0 .00153932,0.17505233,0.,-0.03414683,0.,0.,0.00054319,0.,0.,0.00057570, 0.,0.,0.00057802,0.,0.,-0.00001640,0.,0.,-0.00000107,0.,-0.00000957,0. 00000852,-0.00000495,0.00000957,0.00000852,0.00000495,0.00000329,0.000 00058,0.00012721,-0.00000329,0.00000058,-0.00012721,0.,-0.00000754,0., 0.,0.02160490,-0.03997879,0.,-0.05150545,-0.02984230,0.,-0.01231025,-0 .00040593,0.,-0.00903500,-0.00085968,0.,0.00201695,0.00016572,0.,-0.00 073422,-0.00026314,0.,-0.00007242,-0.00000983,0.00001656,0.00006019,-0 .00000983,-0.00001656,0.00006019,-0.00000785,-0.00007518,-0.00026679,- 0.00000785,0.00007518,-0.00026679,-0.00256715,0.,0.00019145,0.07921810 ,0.,0.07242680,-0.10712431,-0.11471416,0.04344067,-0.00258213,-0.00424 122,0.00511730,-0.00045499,-0.00000143,-0.00190268,0.00029140,0.000705 81,0.00065155,0.00003894,0.00000130,-0.00000647,-0.00001987,-0.0000068 6,-0.00000558,0.00000222,0.00001581,0.00000108,-0.00000753,-0.00002053 ,0.00000030,0.00000820,-0.00006354,0.00005610,-0.00006882,0.00000406,- 0.00024257,0.00071563,0.00050149,0.00058971,-0.02231731,-0.01512798,-0 .00271573,0.12150339,-0.11254475,-0.23137374,0.06533233,-0.00008318,0. 00231974,-0.00047237,0.00032616,0.00048732,-0.00029697,0.00021771,0.00 012855,0.00039758,0.00000377,-0.00002305,0.00001798,0.00001255,0.00000 489,-0.00001586,0.00000199,-0.00001652,0.00001666,0.00000123,0.0000249 7,0.00001810,0.00001259,-0.00003540,-0.00004473,0.00002856,0.00000659, -0.00012547,0.00133003,-0.00083725,-0.00109412,0.00329061,0.00542592,- 0.00119526,0.12017499,0.24404853,0.04265336,0.06721785,-0.06843486,0.0 1801498,0.02965544,-0.00640127,-0.00124122,-0.00222094,-0.00006338,-0. 00003002,-0.00072599,-0.00003379,0.00004478,0.00000946,0.00001548,-0.0 0001125,0.00000841,-0.00000794,-0.00002141,0.00000242,0.00000194,-0.00 004302,-0.00001837,-0.00002089,-0.00008524,0.00012055,-0.00011409,0.00 006798,-0.00001288,0.00016619,0.00061702,-0.00389559,-0.00533782,-0.01 498227,-0.01030036,-0.00028232,-0.04017701,-0.07118894,0.07622803,-0.1 0712431,0.11471416,0.04344067,-0.00258213,0.00424122,0.00511730,-0.000 45499,0.00000143,-0.00190268,0.00029140,-0.00070581,0.00065155,0.00003 894,-0.00000130,-0.00000647,-0.00001987,0.00000686,-0.00000558,-0.0000 0753,0.00002053,0.00000030,0.00000222,-0.00001581,0.00000108,-0.000068 82,-0.00000406,-0.00024257,0.00000820,0.00006354,0.00005610,0.00071563 ,-0.00050149,0.00058971,-0.02231731,0.01512798,-0.00271573,0.01001518, -0.01277226,-0.00480666,0.12150339,0.11254475,-0.23137374,-0.06533232, 0.00008319,0.00231974,0.00047237,-0.00032616,0.00048732,0.00029697,-0. 00021771,0.00012855,-0.00039759,-0.00000377,-0.00002305,-0.00001798,-0 .00001255,0.00000489,0.00001586,-0.00000123,0.00002497,-0.00001810,-0. 00000199,-0.00001652,-0.00001666,-0.00002856,0.00000659,0.00012547,-0. 00001259,-0.00003540,0.00004473,-0.00133003,-0.00083725,0.00109412,-0. 00329061,0.00542592,0.00119526,0.01277226,-0.02016056,-0.00865107,-0.1 2017499,0.24404853,0.04265336,-0.06721785,-0.06843486,0.01801498,-0.02 965544,-0.00640127,-0.00124122,0.00222094,-0.00006338,-0.00003002,0.00 072599,-0.00003379,0.00004478,-0.00000946,0.00001548,-0.00001125,-0.00 000841,-0.00000794,-0.00004302,0.00001837,-0.00002089,-0.00002141,-0.0 0000242,0.00000194,0.00006798,0.00001288,0.00016619,-0.00008524,-0.000 12055,-0.00011409,0.00061702,0.00389559,-0.00533782,-0.01498227,0.0103 0036,-0.00028232,-0.00480666,0.00865107,0.00428473,-0.04017700,0.07118 894,0.07622802\\-0.00012056,0.,-0.00005324,-0.00001471,0.,-0.00011204, 0.00000195,0.,0.00009798,0.00004574,0.,-0.00013570,-0.00000499,0.,0.00 000831,-0.00000419,0.,-0.00000115,-0.00000309,-0.00000263,-0.00000142, -0.00000309,0.00000263,-0.00000142,-0.00000943,0.00002747,0.00002706,- 0.00000943,-0.00002747,0.00002706,0.00000450,0.,0.00000677,0.00008143, 0.,0.00007800,0.00001793,0.00000993,0.00002990,0.00001793,-0.00000993, 0.00002990\\\@ The archive entry for this job was punched. IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 13 minutes 49.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 52.6 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu May 15 18:05:06 2025.