Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124472/Gau-26033.inp" -scrdir="/scratch/webmo-13362/124472/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 26034. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 19-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- C8H7OCl 4'-chloroacetophenone ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 Cl 6 B10 7 A9 8 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 3 A11 8 D10 0 O 2 B13 3 A12 4 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.51992 B2 1.49969 B3 1.40233 B4 1.39364 B5 1.39479 B6 1.39703 B7 1.40368 B8 1.08511 B9 1.08484 B10 1.75511 B11 1.08467 B12 1.08543 B13 1.22139 B14 1.0912 B15 1.09672 B16 1.09672 A1 118.91526 A2 122.96825 A3 120.86497 A4 119.00902 A5 121.29801 A6 118.86112 A7 118.27212 A8 120.97727 A9 119.37909 A10 120.10313 A11 120.44526 A12 120.45653 A13 108.61403 A14 111.16427 A15 111.16427 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. D13 -59.75234 D14 59.75234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5199 estimate D2E/DX2 ! ! R2 R(1,15) 1.0912 estimate D2E/DX2 ! ! R3 R(1,16) 1.0967 estimate D2E/DX2 ! ! R4 R(1,17) 1.0967 estimate D2E/DX2 ! ! R5 R(2,3) 1.4997 estimate D2E/DX2 ! ! R6 R(2,14) 1.2214 estimate D2E/DX2 ! ! R7 R(3,4) 1.4023 estimate D2E/DX2 ! ! R8 R(3,8) 1.4037 estimate D2E/DX2 ! ! R9 R(4,5) 1.3936 estimate D2E/DX2 ! ! R10 R(4,13) 1.0854 estimate D2E/DX2 ! ! R11 R(5,6) 1.3948 estimate D2E/DX2 ! ! R12 R(5,12) 1.0847 estimate D2E/DX2 ! ! R13 R(6,7) 1.397 estimate D2E/DX2 ! ! R14 R(6,11) 1.7551 estimate D2E/DX2 ! ! R15 R(7,8) 1.3899 estimate D2E/DX2 ! ! R16 R(7,10) 1.0848 estimate D2E/DX2 ! ! R17 R(8,9) 1.0851 estimate D2E/DX2 ! ! A1 A(2,1,15) 108.614 estimate D2E/DX2 ! ! A2 A(2,1,16) 111.1643 estimate D2E/DX2 ! ! A3 A(2,1,17) 111.1643 estimate D2E/DX2 ! ! A4 A(15,1,16) 109.2655 estimate D2E/DX2 ! ! A5 A(15,1,17) 109.2655 estimate D2E/DX2 ! ! A6 A(16,1,17) 107.3342 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.9153 estimate D2E/DX2 ! ! A8 A(1,2,14) 120.6282 estimate D2E/DX2 ! ! A9 A(3,2,14) 120.4565 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.9683 estimate D2E/DX2 ! ! A11 A(2,3,8) 118.1706 estimate D2E/DX2 ! ! A12 A(4,3,8) 118.8611 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.865 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.4453 estimate D2E/DX2 ! ! A15 A(5,4,13) 118.6898 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.009 estimate D2E/DX2 ! ! A17 A(4,5,12) 120.8878 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.1031 estimate D2E/DX2 ! ! A19 A(5,6,7) 121.298 estimate D2E/DX2 ! ! A20 A(5,6,11) 119.3229 estimate D2E/DX2 ! ! A21 A(7,6,11) 119.3791 estimate D2E/DX2 ! ! A22 A(6,7,8) 118.9752 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.0475 estimate D2E/DX2 ! ! A24 A(8,7,10) 120.9773 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.9916 estimate D2E/DX2 ! ! A26 A(3,8,9) 118.2721 estimate D2E/DX2 ! ! A27 A(7,8,9) 120.7363 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 0.0 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -59.7523 estimate D2E/DX2 ! ! D4 D(16,1,2,14) 120.2477 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 59.7523 estimate D2E/DX2 ! ! D6 D(17,1,2,14) -120.2477 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D9 D(14,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(14,2,3,8) 0.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D13 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D16 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D17 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D18 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D21 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D25 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D29 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D30 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D32 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D33 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D34 D(10,7,8,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 88 maximum allowed number of steps= 102. 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 1.519924 3 6 0 1.312733 0.000000 2.245047 4 6 0 2.549577 0.000000 1.584176 5 6 0 3.743926 0.000000 2.302340 6 6 0 3.695017 0.000000 3.696271 7 6 0 2.476571 0.000000 4.379709 8 6 0 1.294491 0.000000 3.648608 9 1 0 0.332226 0.000000 4.150118 10 1 0 2.462200 0.000000 5.464457 11 17 0 5.194166 0.000000 4.608930 12 1 0 4.700796 0.000000 1.791556 13 1 0 2.593682 0.000000 0.499642 14 8 0 -1.050995 0.000000 2.142179 15 1 0 -1.034116 0.000000 -0.348301 16 1 0 0.515196 0.883504 -0.395963 17 1 0 0.515196 -0.883504 -0.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519924 0.000000 3 C 2.600674 1.499691 0.000000 4 C 3.001659 2.550387 1.402332 0.000000 5 C 4.395197 3.824808 2.431868 1.393639 0.000000 6 C 5.226430 4.288314 2.789503 2.402702 1.394789 7 C 5.031427 3.783091 2.431317 2.796486 2.433445 8 C 3.871440 2.491386 1.403679 2.416013 2.795027 9 H 4.163395 2.651094 2.142589 3.391269 3.879946 10 H 5.993557 4.649922 3.418461 3.881264 3.412009 11 Cl 6.944177 6.043287 4.544608 4.017833 2.724620 12 H 5.030622 4.708637 3.418278 2.161191 1.084665 13 H 2.641369 2.787142 2.165011 1.085431 2.138406 14 O 2.386111 1.221390 2.365965 3.643555 4.797596 15 H 1.091196 2.135336 3.497593 4.071526 5.464026 16 H 1.096719 2.171780 2.896822 2.973254 4.299548 17 H 1.096719 2.171780 2.896822 2.973254 4.299548 6 7 8 9 10 6 C 0.000000 7 C 1.397033 0.000000 8 C 2.401000 1.389900 0.000000 9 H 3.393279 2.156600 1.085111 0.000000 10 H 2.155533 1.084843 2.158901 2.502854 0.000000 11 Cl 1.755105 2.727246 4.016178 4.883541 2.862790 12 H 2.153956 3.412582 3.879633 4.964596 4.301338 13 H 3.381032 3.881834 3.406448 4.294201 4.966556 14 O 4.993980 4.177351 2.787585 2.438262 4.835294 15 H 6.222802 5.888888 4.625764 4.701347 6.783243 16 H 5.257206 5.237806 4.212652 4.634750 6.238263 17 H 5.257206 5.237806 4.212652 4.634750 6.238263 11 12 13 14 15 11 Cl 0.000000 12 H 2.860246 0.000000 13 H 4.863000 2.471633 0.000000 14 O 6.714678 5.762468 3.997700 0.000000 15 H 7.960254 6.121127 3.725577 2.490537 0.000000 16 H 6.908132 4.804692 2.429566 3.110579 1.784158 17 H 6.908132 4.804692 2.429566 3.110579 1.784158 16 17 16 H 0.000000 17 H 1.767008 0.000000 Stoichiometry C8H7ClO Framework group CS[SG(C8H5ClO),X(H2)] Deg. of freedom 30 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 1.301882 3.335706 0.000000 2 6 0 -0.019096 2.583918 0.000000 3 6 0 0.000000 1.084349 0.000000 4 6 0 1.186139 0.336279 0.000000 5 6 0 1.152729 -1.056959 0.000000 6 6 0 -0.082939 -1.703921 0.000000 7 6 0 -1.279592 -0.983003 0.000000 8 6 0 -1.228869 0.405971 0.000000 9 1 0 -2.140693 0.994225 0.000000 10 1 0 -2.229463 -1.507054 0.000000 11 17 0 -0.134626 -3.458265 0.000000 12 1 0 2.069944 -1.635937 0.000000 13 1 0 2.150532 0.834382 0.000000 14 8 0 -1.079749 3.189565 0.000000 15 1 0 1.093096 4.406742 0.000000 16 1 0 1.900844 3.083797 0.883504 17 1 0 1.900844 3.083797 -0.883504 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6701860 0.5499463 0.4797087 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 247 symmetry adapted cartesian basis functions of A' symmetry. There are 93 symmetry adapted cartesian basis functions of A" symmetry. There are 227 symmetry adapted basis functions of A' symmetry. There are 93 symmetry adapted basis functions of A" symmetry. 320 basis functions, 493 primitive gaussians, 340 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 539.6413288406 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 320 RedAO= T EigKep= 2.13D-06 NBF= 227 93 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 227 93 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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") (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') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (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. SCF Done: E(RB3LYP) = -844.636447180 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.0034 ********************************************************************** 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') (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') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (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 -- -101.56779 -19.12128 -10.27486 -10.25925 -10.20885 Alpha occ. eigenvalues -- -10.20555 -10.20395 -10.20372 -10.20118 -10.18493 Alpha occ. eigenvalues -- -9.48202 -7.24651 -7.23705 -7.23655 -1.05230 Alpha occ. eigenvalues -- -0.91054 -0.85852 -0.78330 -0.77532 -0.74046 Alpha occ. eigenvalues -- -0.64242 -0.63646 -0.57529 -0.52179 -0.49853 Alpha occ. eigenvalues -- -0.47933 -0.46904 -0.45793 -0.45370 -0.43606 Alpha occ. eigenvalues -- -0.41513 -0.41209 -0.38962 -0.37973 -0.37738 Alpha occ. eigenvalues -- -0.34606 -0.32951 -0.28579 -0.26814 -0.26750 Alpha virt. eigenvalues -- -0.07981 -0.04172 -0.01046 0.00296 0.00783 Alpha virt. eigenvalues -- 0.01068 0.02034 0.03705 0.03981 0.04004 Alpha virt. eigenvalues -- 0.04866 0.06412 0.06526 0.07115 0.07463 Alpha virt. eigenvalues -- 0.07759 0.08629 0.09485 0.10533 0.11046 Alpha virt. eigenvalues -- 0.11820 0.12342 0.13002 0.13362 0.13817 Alpha virt. eigenvalues -- 0.13985 0.14134 0.15712 0.15894 0.16230 Alpha virt. eigenvalues -- 0.17213 0.18107 0.18750 0.19094 0.20002 Alpha virt. eigenvalues -- 0.20085 0.20486 0.20988 0.21218 0.21986 Alpha virt. eigenvalues -- 0.22647 0.23218 0.23765 0.24296 0.24921 Alpha virt. eigenvalues -- 0.26608 0.27115 0.27758 0.28005 0.29521 Alpha virt. eigenvalues -- 0.29782 0.30590 0.31382 0.32308 0.32660 Alpha virt. eigenvalues -- 0.35503 0.37324 0.39702 0.40598 0.40817 Alpha virt. eigenvalues -- 0.41800 0.43132 0.44149 0.44160 0.44292 Alpha virt. eigenvalues -- 0.46511 0.47130 0.47596 0.48455 0.50380 Alpha virt. eigenvalues -- 0.50808 0.51561 0.51588 0.52562 0.53262 Alpha virt. eigenvalues -- 0.54491 0.54516 0.57320 0.57716 0.58493 Alpha virt. eigenvalues -- 0.59112 0.60967 0.61191 0.62485 0.63517 Alpha virt. eigenvalues -- 0.64307 0.65236 0.67041 0.67499 0.68311 Alpha virt. eigenvalues -- 0.68432 0.69720 0.70102 0.71809 0.74147 Alpha virt. eigenvalues -- 0.74672 0.75858 0.76401 0.77514 0.78175 Alpha virt. eigenvalues -- 0.78462 0.80394 0.81713 0.82229 0.83276 Alpha virt. eigenvalues -- 0.83888 0.85071 0.85504 0.91275 0.91744 Alpha virt. eigenvalues -- 0.92228 0.96710 0.98411 1.00675 1.01558 Alpha virt. eigenvalues -- 1.03546 1.04007 1.08706 1.10182 1.11325 Alpha virt. eigenvalues -- 1.13577 1.13669 1.14831 1.15998 1.16058 Alpha virt. eigenvalues -- 1.18687 1.19854 1.21620 1.23758 1.23981 Alpha virt. eigenvalues -- 1.27145 1.28736 1.28906 1.29451 1.31878 Alpha virt. eigenvalues -- 1.32402 1.33730 1.34099 1.35233 1.40811 Alpha virt. eigenvalues -- 1.43638 1.48013 1.49084 1.54167 1.57474 Alpha virt. eigenvalues -- 1.59334 1.60236 1.63246 1.64371 1.68875 Alpha virt. eigenvalues -- 1.70351 1.72706 1.73749 1.75681 1.78602 Alpha virt. eigenvalues -- 1.80377 1.83733 1.84938 1.93605 1.95511 Alpha virt. eigenvalues -- 1.96017 1.99805 2.08035 2.09333 2.20767 Alpha virt. eigenvalues -- 2.21462 2.23998 2.27673 2.27996 2.32412 Alpha virt. eigenvalues -- 2.34190 2.34849 2.36825 2.36905 2.39504 Alpha virt. eigenvalues -- 2.44728 2.47065 2.47788 2.50193 2.54665 Alpha virt. eigenvalues -- 2.56654 2.60379 2.60443 2.61226 2.63715 Alpha virt. eigenvalues -- 2.65406 2.69703 2.73952 2.74084 2.76938 Alpha virt. eigenvalues -- 2.78051 2.78859 2.78994 2.82660 2.83176 Alpha virt. eigenvalues -- 2.85460 2.89383 2.91724 2.94966 3.00791 Alpha virt. eigenvalues -- 3.04986 3.05101 3.07889 3.08952 3.09873 Alpha virt. eigenvalues -- 3.12634 3.16939 3.19038 3.24372 3.26050 Alpha virt. eigenvalues -- 3.26578 3.28977 3.32593 3.33716 3.35146 Alpha virt. eigenvalues -- 3.35380 3.36691 3.38180 3.41435 3.42721 Alpha virt. eigenvalues -- 3.45620 3.46037 3.47464 3.52126 3.53153 Alpha virt. eigenvalues -- 3.54454 3.54967 3.56560 3.58127 3.59665 Alpha virt. eigenvalues -- 3.60126 3.61646 3.63446 3.66035 3.67850 Alpha virt. eigenvalues -- 3.71792 3.75166 3.75412 3.79900 3.81537 Alpha virt. eigenvalues -- 3.86894 3.90188 3.91672 3.93584 4.00535 Alpha virt. eigenvalues -- 4.03248 4.06948 4.10161 4.14548 4.17673 Alpha virt. eigenvalues -- 4.28255 4.35115 4.46307 4.50464 4.64058 Alpha virt. eigenvalues -- 4.78813 4.86092 5.07175 5.25401 5.38514 Alpha virt. eigenvalues -- 6.03278 6.80876 6.86785 7.04404 7.24239 Alpha virt. eigenvalues -- 7.28837 9.87483 23.61332 23.91447 23.97022 Alpha virt. eigenvalues -- 23.98403 24.04770 24.09229 24.13219 24.16792 Alpha virt. eigenvalues -- 25.86251 26.26625 27.34513 50.04105 215.87386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.649234 -0.406483 0.185635 0.128845 -0.154049 0.056923 2 C -0.406483 6.748313 -1.219228 -0.082410 0.977196 -0.380924 3 C 0.185635 -1.219228 8.590621 -0.180800 -0.031552 -2.074924 4 C 0.128845 -0.082410 -0.180800 10.904252 -2.050726 0.279383 5 C -0.154049 0.977196 -0.031552 -2.050726 15.213156 -1.945655 6 C 0.056923 -0.380924 -2.074924 0.279383 -1.945655 11.333848 7 C -0.083605 0.790256 0.011646 -1.618844 -4.344016 -1.650202 8 C -0.045634 -0.976509 0.142485 -0.754945 -1.656252 0.141635 9 H 0.006380 -0.014000 -0.089689 0.006588 -0.009474 0.047140 10 H 0.000382 -0.003994 0.003663 -0.002681 0.024027 -0.024092 11 Cl 0.000709 0.009696 0.110039 0.010913 0.507271 -1.103123 12 H 0.002688 -0.010778 0.016009 0.019651 0.305403 -0.018800 13 H -0.011659 0.003339 -0.094455 0.431674 -0.063826 0.044056 14 O -0.013283 0.255953 -0.121818 -0.193542 -0.004381 0.016388 15 H 0.433309 -0.040292 -0.010051 -0.002065 0.000833 -0.000512 16 H 0.386035 -0.019106 -0.005670 -0.020579 0.014775 -0.001571 17 H 0.386035 -0.019106 -0.005670 -0.020579 0.014775 -0.001571 7 8 9 10 11 12 1 C -0.083605 -0.045634 0.006380 0.000382 0.000709 0.002688 2 C 0.790256 -0.976509 -0.014000 -0.003994 0.009696 -0.010778 3 C 0.011646 0.142485 -0.089689 0.003663 0.110039 0.016009 4 C -1.618844 -0.754945 0.006588 -0.002681 0.010913 0.019651 5 C -4.344016 -1.656252 -0.009474 0.024027 0.507271 0.305403 6 C -1.650202 0.141635 0.047140 -0.024092 -1.103123 -0.018800 7 C 14.395517 -1.475323 -0.115405 0.352652 0.470387 0.013296 8 C -1.475323 9.810282 0.507394 -0.012097 -0.000096 0.010866 9 H -0.115405 0.507394 0.521528 -0.004537 -0.000532 0.000059 10 H 0.352652 -0.012097 -0.004537 0.550643 -0.007313 -0.000123 11 Cl 0.470387 -0.000096 -0.000532 -0.007313 17.032818 -0.006844 12 H 0.013296 0.010866 0.000059 -0.000123 -0.006844 0.552875 13 H -0.005595 0.023930 -0.000348 0.000087 -0.000471 -0.004841 14 O 0.019370 0.208654 0.009039 0.000247 0.000314 0.000025 15 H 0.002079 -0.004005 -0.000021 0.000000 -0.000001 -0.000001 16 H 0.000190 0.010816 0.000000 -0.000001 0.000006 -0.000010 17 H 0.000190 0.010816 0.000000 -0.000001 0.000006 -0.000010 13 14 15 16 17 1 C -0.011659 -0.013283 0.433309 0.386035 0.386035 2 C 0.003339 0.255953 -0.040292 -0.019106 -0.019106 3 C -0.094455 -0.121818 -0.010051 -0.005670 -0.005670 4 C 0.431674 -0.193542 -0.002065 -0.020579 -0.020579 5 C -0.063826 -0.004381 0.000833 0.014775 0.014775 6 C 0.044056 0.016388 -0.000512 -0.001571 -0.001571 7 C -0.005595 0.019370 0.002079 0.000190 0.000190 8 C 0.023930 0.208654 -0.004005 0.010816 0.010816 9 H -0.000348 0.009039 -0.000021 0.000000 0.000000 10 H 0.000087 0.000247 0.000000 -0.000001 -0.000001 11 Cl -0.000471 0.000314 -0.000001 0.000006 0.000006 12 H -0.004841 0.000025 -0.000001 -0.000010 -0.000010 13 H 0.575845 0.000287 0.000090 -0.000607 -0.000607 14 O 0.000287 8.274538 0.003839 0.002419 0.002419 15 H 0.000090 0.003839 0.505008 -0.021157 -0.021157 16 H -0.000607 0.002419 -0.021157 0.548373 -0.034594 17 H -0.000607 0.002419 -0.021157 -0.034594 0.548373 Mulliken charges: 1 1 C -0.521462 2 C 0.388076 3 C 0.773758 4 C -0.854136 5 C -0.797504 6 C 1.282003 7 C -0.762593 8 C 0.057983 9 H 0.135879 10 H 0.123137 11 Cl -0.023779 12 H 0.120536 13 H 0.103100 14 O -0.460466 15 H 0.154106 16 H 0.140681 17 H 0.140681 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085993 2 C 0.388076 3 C 0.773758 4 C -0.751036 5 C -0.676969 6 C 1.282003 7 C -0.639455 8 C 0.193862 11 Cl -0.023779 14 O -0.460466 Electronic spatial extent (au): = 2145.9501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4201 Y= -0.4876 Z= 0.0000 Tot= 2.4688 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.6169 YY= -74.2259 ZZ= -67.3719 XY= 8.5207 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7880 YY= -6.8210 ZZ= 0.0330 XY= 8.5207 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2775 YYY= -18.2814 ZZZ= 0.0000 XYY= 28.5679 XXY= -8.3970 XXZ= 0.0000 XZZ= -0.3231 YZZ= 2.6674 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.3726 YYYY= -2355.4215 ZZZZ= -82.7023 XXXY= -53.7883 XXXZ= 0.0000 YYYX= 34.6232 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -470.6919 XXZZ= -94.3606 YYZZ= -396.5479 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -19.1351 N-N= 5.396413288406D+02 E-N=-3.067629335697D+03 KE= 8.418118664680D+02 Symmetry A' KE= 7.838134608806D+02 Symmetry A" KE= 5.799840558739D+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 -0.000851999 0.000000000 -0.000139881 2 6 -0.005207048 0.000000000 0.001902443 3 6 0.001707651 0.000000000 0.002160510 4 6 -0.000377857 0.000000000 0.002145834 5 6 -0.002239363 0.000000000 0.002511816 6 6 -0.003120208 0.000000000 -0.002467159 7 6 0.000546707 0.000000000 -0.003196351 8 6 0.002740374 0.000000000 -0.000781005 9 1 0.001878412 0.000000000 -0.000683844 10 1 0.000053081 0.000000000 -0.002132534 11 17 -0.001261812 0.000000000 -0.000773669 12 1 -0.001858829 0.000000000 0.001017627 13 1 0.000048892 0.000000000 0.002277033 14 8 0.007857500 0.000000000 -0.005055600 15 1 0.002112884 0.000000000 0.000727646 16 1 -0.001014193 -0.001674219 0.001243567 17 1 -0.001014193 0.001674219 0.001243567 ------------------------------------------------------------------- Cartesian Forces: Max 0.007857500 RMS 0.002043909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009339260 RMS 0.001916225 Search for a local minimum. Step number 1 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00502 0.00609 0.00770 0.01655 0.02064 Eigenvalues --- 0.02110 0.02130 0.02142 0.02151 0.02162 Eigenvalues --- 0.02166 0.02184 0.07116 0.07324 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22978 0.24000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.29998 0.30374 Eigenvalues --- 0.32410 0.34048 0.34048 0.34675 0.35346 Eigenvalues --- 0.35384 0.35415 0.35436 0.41801 0.42110 Eigenvalues --- 0.45503 0.45759 0.46453 0.47086 0.94770 RFO step: Lambda=-5.74266901D-04 EMin= 5.02395003D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00821616 RMS(Int)= 0.00000678 Iteration 2 RMS(Cart)= 0.00001276 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 ClnCor: largest displacement from symmetrization is 5.54D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87224 -0.00306 0.00000 -0.01007 -0.01007 2.86217 R2 2.06206 -0.00224 0.00000 -0.00644 -0.00644 2.05562 R3 2.07250 -0.00227 0.00000 -0.00666 -0.00666 2.06584 R4 2.07250 -0.00227 0.00000 -0.00666 -0.00666 2.06584 R5 2.83400 -0.00162 0.00000 -0.00498 -0.00498 2.82903 R6 2.30809 -0.00934 0.00000 -0.00985 -0.00985 2.29824 R7 2.65002 -0.00466 0.00000 -0.01017 -0.01017 2.63986 R8 2.65257 -0.00412 0.00000 -0.00898 -0.00898 2.64359 R9 2.63360 -0.00454 0.00000 -0.00974 -0.00974 2.62386 R10 2.05117 -0.00227 0.00000 -0.00642 -0.00642 2.04474 R11 2.63577 -0.00592 0.00000 -0.01287 -0.01287 2.62290 R12 2.04972 -0.00212 0.00000 -0.00597 -0.00597 2.04375 R13 2.64001 -0.00534 0.00000 -0.01170 -0.01169 2.62832 R14 3.31667 -0.00148 0.00000 -0.00493 -0.00493 3.31174 R15 2.62653 -0.00481 0.00000 -0.01013 -0.01013 2.61640 R16 2.05006 -0.00213 0.00000 -0.00601 -0.00601 2.04405 R17 2.05056 -0.00198 0.00000 -0.00559 -0.00559 2.04498 A1 1.89567 0.00022 0.00000 0.00172 0.00172 1.89739 A2 1.94018 -0.00057 0.00000 -0.00372 -0.00373 1.93645 A3 1.94018 -0.00057 0.00000 -0.00372 -0.00373 1.93645 A4 1.90704 0.00023 0.00000 0.00177 0.00177 1.90881 A5 1.90704 0.00023 0.00000 0.00177 0.00177 1.90881 A6 1.87334 0.00048 0.00000 0.00233 0.00233 1.87566 A7 2.07546 0.00058 0.00000 0.00231 0.00231 2.07777 A8 2.10536 -0.00069 0.00000 -0.00277 -0.00277 2.10259 A9 2.10236 0.00012 0.00000 0.00046 0.00046 2.10282 A10 2.14620 -0.00095 0.00000 -0.00404 -0.00403 2.14217 A11 2.06247 0.00143 0.00000 0.00546 0.00546 2.06793 A12 2.07452 -0.00048 0.00000 -0.00142 -0.00143 2.07309 A13 2.10949 0.00010 0.00000 0.00067 0.00067 2.11016 A14 2.10217 0.00010 0.00000 0.00059 0.00059 2.10275 A15 2.07153 -0.00020 0.00000 -0.00125 -0.00125 2.07027 A16 2.07710 0.00014 0.00000 0.00024 0.00024 2.07734 A17 2.10989 -0.00004 0.00000 0.00005 0.00005 2.10994 A18 2.09620 -0.00010 0.00000 -0.00029 -0.00029 2.09590 A19 2.11705 0.00013 0.00000 -0.00005 -0.00004 2.11701 A20 2.08258 -0.00006 0.00000 0.00004 0.00004 2.08261 A21 2.08356 -0.00007 0.00000 0.00001 0.00001 2.08357 A22 2.07651 0.00026 0.00000 0.00093 0.00093 2.07744 A23 2.09522 -0.00015 0.00000 -0.00059 -0.00059 2.09463 A24 2.11145 -0.00011 0.00000 -0.00034 -0.00034 2.11111 A25 2.11170 -0.00015 0.00000 -0.00036 -0.00037 2.11134 A26 2.06424 0.00034 0.00000 0.00183 0.00183 2.06607 A27 2.10725 -0.00019 0.00000 -0.00147 -0.00147 2.10578 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 -1.04287 0.00007 0.00000 0.00100 0.00100 -1.04188 D4 2.09872 0.00007 0.00000 0.00100 0.00100 2.09971 D5 1.04287 -0.00007 0.00000 -0.00100 -0.00100 1.04188 D6 -2.09872 -0.00007 0.00000 -0.00100 -0.00100 -2.09971 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.009339 0.000450 NO RMS Force 0.001916 0.000300 NO Maximum Displacement 0.023965 0.001800 NO RMS Displacement 0.008217 0.001200 NO Predicted change in Energy=-2.875124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005946 0.000000 0.004717 2 6 0 0.004189 0.000000 1.519312 3 6 0 1.312095 0.000000 2.247705 4 6 0 2.543823 0.000000 1.588675 5 6 0 3.734635 0.000000 2.302718 6 6 0 3.688006 0.000000 3.689912 7 6 0 2.475929 0.000000 4.372054 8 6 0 1.296698 0.000000 3.646548 9 1 0 0.338973 0.000000 4.150355 10 1 0 2.463781 0.000000 5.453648 11 17 0 5.186235 0.000000 4.599066 12 1 0 4.688114 0.000000 1.792298 13 1 0 2.587814 0.000000 0.507538 14 8 0 -1.044750 0.000000 2.134792 15 1 0 -1.023936 0.000000 -0.345464 16 1 0 0.521556 0.881417 -0.385571 17 1 0 0.521556 -0.881417 -0.385571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514596 0.000000 3 C 2.595578 1.497056 0.000000 4 C 2.991612 2.540581 1.396952 0.000000 5 C 4.379947 3.811818 2.423165 1.388485 0.000000 6 C 5.209437 4.275748 2.779373 2.392562 1.387978 7 C 5.017415 3.774605 2.422265 2.784207 2.422085 8 C 3.863803 2.489120 1.398928 2.406276 2.783778 9 H 4.158994 2.652258 2.137065 3.379877 3.865784 10 H 5.977609 4.639893 3.406531 3.865802 3.397563 11 Cl 6.924120 6.028142 4.531871 4.005596 2.716681 12 H 5.011801 4.691874 3.406596 2.153938 1.081504 13 H 2.630375 2.774673 2.157693 1.082031 2.130227 14 O 2.375118 1.216178 2.359549 3.629890 4.782335 15 H 1.087788 2.129419 3.490210 4.058299 5.445812 16 H 1.093195 2.161746 2.887212 2.960424 4.281083 17 H 1.093195 2.161746 2.887212 2.960424 4.281083 6 7 8 9 10 6 C 0.000000 7 C 1.390844 0.000000 8 C 2.391701 1.384538 0.000000 9 H 3.380537 2.148425 1.082155 0.000000 10 H 2.146973 1.081663 2.151208 2.492666 0.000000 11 Cl 1.752499 2.719797 4.004471 4.867986 2.853431 12 H 2.145030 3.398368 3.865223 4.947268 4.284057 13 H 3.367184 3.866135 3.394166 4.281052 4.947665 14 O 4.981705 4.171393 2.787075 2.444828 4.829555 15 H 6.203762 5.874013 4.617521 4.697863 6.767117 16 H 5.235730 5.218378 4.199492 4.624377 6.216561 17 H 5.235730 5.218378 4.199492 4.624377 6.216561 11 12 13 14 15 11 Cl 0.000000 12 H 2.850626 0.000000 13 H 4.846895 2.462086 0.000000 14 O 6.700584 5.743086 3.980387 0.000000 15 H 7.938174 6.098979 3.711112 2.480344 0.000000 16 H 6.883512 4.783327 2.417429 3.095553 1.779621 17 H 6.883512 4.783327 2.417429 3.095553 1.779621 16 17 16 H 0.000000 17 H 1.762834 0.000000 Stoichiometry C8H7ClO Framework group CS[SG(C8H5ClO),X(H2)] Deg. of freedom 30 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 1.312246 3.320091 0.000000 2 6 0 -0.007927 2.577699 0.000000 3 6 0 0.000000 1.080663 0.000000 4 6 0 1.179045 0.331446 0.000000 5 6 0 1.141959 -1.056544 0.000000 6 6 0 -0.089279 -1.697275 0.000000 7 6 0 -1.278804 -0.976526 0.000000 8 6 0 -1.226044 0.407006 0.000000 9 1 0 -2.135298 0.993791 0.000000 10 1 0 -2.226909 -1.497191 0.000000 11 17 0 -0.145326 -3.448877 0.000000 12 1 0 2.054887 -1.636383 0.000000 13 1 0 2.142391 0.824148 0.000000 14 8 0 -1.059257 3.189086 0.000000 15 1 0 1.111429 4.389182 0.000000 16 1 0 1.905464 3.062659 0.881417 17 1 0 1.905464 3.062659 -0.881417 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7015374 0.5527936 0.4824033 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 247 symmetry adapted cartesian basis functions of A' symmetry. There are 93 symmetry adapted cartesian basis functions of A" symmetry. There are 227 symmetry adapted basis functions of A' symmetry. There are 93 symmetry adapted basis functions of A" symmetry. 320 basis functions, 493 primitive gaussians, 340 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 541.3522740078 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 320 RedAO= T EigKep= 2.05D-06 NBF= 227 93 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 227 93 Initial guess from the checkpoint file: "/scratch/webmo-13362/124472/Gau-26034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001941 Ang= 0.22 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') (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -844.636718614 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 0.000086960 0.000000000 -0.000267172 2 6 -0.001403951 0.000000000 0.000131778 3 6 0.000025629 0.000000000 0.000295694 4 6 -0.000162475 0.000000000 -0.000384818 5 6 0.000390727 0.000000000 0.000109431 6 6 0.000401310 0.000000000 0.000027403 7 6 -0.000023754 0.000000000 0.000180722 8 6 -0.000249354 0.000000000 -0.000067372 9 1 -0.000078698 0.000000000 0.000162039 10 1 -0.000065403 0.000000000 0.000126308 11 17 0.000150394 0.000000000 0.000119388 12 1 0.000082777 0.000000000 -0.000126470 13 1 0.000053805 0.000000000 -0.000075700 14 8 0.000690270 0.000000000 -0.000129481 15 1 0.000072560 0.000000000 0.000055573 16 1 0.000014601 -0.000019057 -0.000078662 17 1 0.000014601 0.000019057 -0.000078662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001403951 RMS 0.000257914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000663174 RMS 0.000181611 Search for a local minimum. Step number 2 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.71D-04 DEPred=-2.88D-04 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 3.64D-02 DXNew= 5.0454D-01 1.0912D-01 Trust test= 9.44D-01 RLast= 3.64D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00502 0.00609 0.00770 0.01655 0.02064 Eigenvalues --- 0.02110 0.02129 0.02142 0.02151 0.02162 Eigenvalues --- 0.02166 0.02184 0.07158 0.07328 0.15961 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16058 0.21988 0.22978 0.23949 0.24877 Eigenvalues --- 0.25000 0.25000 0.25109 0.30032 0.30609 Eigenvalues --- 0.32568 0.34041 0.34048 0.34590 0.35345 Eigenvalues --- 0.35397 0.35427 0.35632 0.41777 0.42079 Eigenvalues --- 0.45494 0.46253 0.46538 0.49807 0.92060 RFO step: Lambda=-4.29614024D-06 EMin= 5.02395003D-03 Quartic linear search produced a step of -0.05202. Iteration 1 RMS(Cart)= 0.00086950 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 2.86D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86217 0.00038 0.00052 0.00059 0.00111 2.86328 R2 2.05562 -0.00009 0.00034 -0.00063 -0.00029 2.05533 R3 2.06584 0.00002 0.00035 -0.00034 0.00001 2.06585 R4 2.06584 0.00002 0.00035 -0.00034 0.00001 2.06585 R5 2.82903 0.00063 0.00026 0.00155 0.00181 2.83083 R6 2.29824 -0.00066 0.00051 -0.00125 -0.00074 2.29751 R7 2.63986 0.00047 0.00053 0.00037 0.00090 2.64076 R8 2.64359 0.00026 0.00047 0.00001 0.00047 2.64407 R9 2.62386 0.00061 0.00051 0.00067 0.00118 2.62503 R10 2.04474 0.00008 0.00033 -0.00018 0.00016 2.04490 R11 2.62290 0.00029 0.00067 -0.00016 0.00051 2.62340 R12 2.04375 0.00013 0.00031 -0.00001 0.00030 2.04405 R13 2.62832 0.00049 0.00061 0.00030 0.00090 2.62922 R14 3.31174 0.00019 0.00026 0.00031 0.00056 3.31231 R15 2.61640 0.00041 0.00053 0.00021 0.00074 2.61714 R16 2.04405 0.00013 0.00031 -0.00002 0.00030 2.04434 R17 2.04498 0.00015 0.00029 0.00006 0.00035 2.04533 A1 1.89739 -0.00007 -0.00009 -0.00033 -0.00042 1.89697 A2 1.93645 0.00010 0.00019 0.00039 0.00058 1.93704 A3 1.93645 0.00010 0.00019 0.00039 0.00058 1.93704 A4 1.90881 -0.00002 -0.00009 -0.00004 -0.00013 1.90869 A5 1.90881 -0.00002 -0.00009 -0.00004 -0.00013 1.90869 A6 1.87566 -0.00010 -0.00012 -0.00038 -0.00050 1.87516 A7 2.07777 -0.00009 -0.00012 -0.00021 -0.00033 2.07744 A8 2.10259 0.00031 0.00014 0.00103 0.00117 2.10376 A9 2.10282 -0.00022 -0.00002 -0.00082 -0.00084 2.10198 A10 2.14217 -0.00001 0.00021 -0.00027 -0.00006 2.14211 A11 2.06793 0.00011 -0.00028 0.00075 0.00047 2.06839 A12 2.07309 -0.00010 0.00007 -0.00048 -0.00041 2.07269 A13 2.11016 0.00007 -0.00003 0.00037 0.00033 2.11049 A14 2.10275 0.00002 -0.00003 0.00019 0.00016 2.10292 A15 2.07027 -0.00009 0.00007 -0.00056 -0.00050 2.06978 A16 2.07734 0.00000 -0.00001 0.00006 0.00004 2.07738 A17 2.10994 -0.00007 0.00000 -0.00043 -0.00043 2.10951 A18 2.09590 0.00007 0.00002 0.00037 0.00039 2.09629 A19 2.11701 -0.00014 0.00000 -0.00055 -0.00055 2.11646 A20 2.08261 0.00012 0.00000 0.00047 0.00047 2.08308 A21 2.08357 0.00002 0.00000 0.00008 0.00008 2.08365 A22 2.07744 0.00014 -0.00005 0.00060 0.00055 2.07799 A23 2.09463 0.00000 0.00003 0.00011 0.00014 2.09478 A24 2.11111 -0.00014 0.00002 -0.00071 -0.00069 2.11042 A25 2.11134 0.00002 0.00002 0.00001 0.00002 2.11136 A26 2.06607 0.00009 -0.00010 0.00072 0.00063 2.06670 A27 2.10578 -0.00012 0.00008 -0.00073 -0.00065 2.10513 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 -1.04188 -0.00001 -0.00005 -0.00002 -0.00007 -1.04195 D4 2.09971 -0.00001 -0.00005 -0.00002 -0.00007 2.09965 D5 1.04188 0.00001 0.00005 0.00002 0.00007 1.04195 D6 -2.09971 0.00001 0.00005 0.00002 0.00007 -2.09965 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.002869 0.001800 NO RMS Displacement 0.000869 0.001200 YES Predicted change in Energy=-2.968775D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005454 0.000000 0.003737 2 6 0 0.002949 0.000000 1.518918 3 6 0 1.311572 0.000000 2.247992 4 6 0 2.543789 0.000000 1.588865 5 6 0 3.735299 0.000000 2.302956 6 6 0 3.689040 0.000000 3.690430 7 6 0 2.476359 0.000000 4.372475 8 6 0 1.296594 0.000000 3.647091 9 1 0 0.339173 0.000000 4.151874 10 1 0 2.463759 0.000000 5.454222 11 17 0 5.187348 0.000000 4.600029 12 1 0 4.688582 0.000000 1.791830 13 1 0 2.588074 0.000000 0.507658 14 8 0 -1.045236 0.000000 2.134911 15 1 0 -1.024257 0.000000 -0.346467 16 1 0 0.521084 0.881260 -0.386895 17 1 0 0.521084 -0.881260 -0.386895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515183 0.000000 3 C 2.596657 1.498013 0.000000 4 C 2.992620 2.541803 1.397429 0.000000 5 C 4.381570 3.813811 2.424351 1.389109 0.000000 6 C 5.211576 4.278170 2.780825 2.393361 1.388245 7 C 5.019088 3.776314 2.422841 2.784426 2.422362 8 C 3.865369 2.490510 1.399179 2.406614 2.784597 9 H 4.161539 2.654337 2.137832 3.380731 3.866804 10 H 5.979219 4.641358 3.406970 3.866185 3.398131 11 Cl 6.926610 6.030857 4.533621 4.006933 2.717534 12 H 5.012880 4.693574 3.407680 2.154375 1.081665 13 H 2.631323 2.775881 2.158292 1.082114 2.130545 14 O 2.376101 1.215788 2.359519 3.630326 4.783488 15 H 1.087633 2.129509 3.491033 4.059120 5.447276 16 H 1.093201 2.162685 2.888620 2.961686 4.282884 17 H 1.093201 2.162685 2.888620 2.961686 4.282884 6 7 8 9 10 6 C 0.000000 7 C 1.391323 0.000000 8 C 2.392839 1.384929 0.000000 9 H 3.381500 2.148542 1.082340 0.000000 10 H 2.147621 1.081820 2.151278 2.491983 0.000000 11 Cl 1.752796 2.720522 4.005753 4.868844 2.854397 12 H 2.145640 3.399068 3.866210 4.948451 4.285202 13 H 3.367814 3.866432 3.394696 4.282274 4.948126 14 O 4.983273 4.172328 2.787625 2.446370 4.830204 15 H 6.205780 5.875604 4.618966 4.700426 6.768622 16 H 5.238049 5.220280 4.201319 4.627109 6.218461 17 H 5.238049 5.220280 4.201319 4.627109 6.218461 11 12 13 14 15 11 Cl 0.000000 12 H 2.852149 0.000000 13 H 4.848065 2.461957 0.000000 14 O 6.702381 5.744073 3.981067 0.000000 15 H 7.940520 6.099905 3.711935 2.481467 0.000000 16 H 6.886222 4.784507 2.418531 3.096690 1.779419 17 H 6.886222 4.784507 2.418531 3.096690 1.779419 16 17 16 H 0.000000 17 H 1.762521 0.000000 Stoichiometry C8H7ClO Framework group CS[SG(C8H5ClO),X(H2)] Deg. of freedom 30 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 1.314123 3.320824 0.000000 2 6 0 -0.007178 2.579242 0.000000 3 6 0 0.000000 1.081246 0.000000 4 6 0 1.179116 0.331250 0.000000 5 6 0 1.141861 -1.057359 0.000000 6 6 0 -0.089656 -1.698133 0.000000 7 6 0 -1.279149 -0.976407 0.000000 8 6 0 -1.226289 0.407513 0.000000 9 1 0 -2.136045 0.993862 0.000000 10 1 0 -2.227784 -1.496432 0.000000 11 17 0 -0.146645 -3.450003 0.000000 12 1 0 2.055112 -1.636989 0.000000 13 1 0 2.142835 0.823405 0.000000 14 8 0 -1.058378 3.190076 0.000000 15 1 0 1.113772 4.389845 0.000000 16 1 0 1.907563 3.063342 0.881260 17 1 0 1.907563 3.063342 -0.881260 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6997586 0.5524098 0.4820803 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 247 symmetry adapted cartesian basis functions of A' symmetry. There are 93 symmetry adapted cartesian basis functions of A" symmetry. There are 227 symmetry adapted basis functions of A' symmetry. There are 93 symmetry adapted basis functions of A" symmetry. 320 basis functions, 493 primitive gaussians, 340 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 541.1990338487 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 320 RedAO= T EigKep= 2.06D-06 NBF= 227 93 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 227 93 Initial guess from the checkpoint file: "/scratch/webmo-13362/124472/Gau-26034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000172 Ang= 0.02 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') (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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) = -844.636721922 A.U. after 9 cycles NFock= 9 Conv=0.74D-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 0.000067162 0.000000000 -0.000035095 2 6 -0.000489705 0.000000000 0.000108053 3 6 0.000209936 0.000000000 0.000089766 4 6 -0.000094004 0.000000000 -0.000016868 5 6 0.000050659 0.000000000 0.000078218 6 6 0.000043795 0.000000000 -0.000038267 7 6 0.000014591 0.000000000 0.000002239 8 6 -0.000045939 0.000000000 -0.000092043 9 1 0.000013052 0.000000000 0.000053057 10 1 -0.000018289 0.000000000 0.000019430 11 17 -0.000002817 0.000000000 0.000007269 12 1 -0.000003676 0.000000000 -0.000045647 13 1 0.000019595 0.000000000 -0.000019324 14 8 0.000264892 0.000000000 -0.000126088 15 1 -0.000036675 0.000000000 0.000001520 16 1 0.000003711 0.000006933 0.000006891 17 1 0.000003711 -0.000006933 0.000006891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489705 RMS 0.000092418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294555 RMS 0.000044394 Search for a local minimum. Step number 3 out of a maximum of 88 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 DE= -3.31D-06 DEPred=-2.97D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-03 DXNew= 5.0454D-01 1.2159D-02 Trust test= 1.11D+00 RLast= 4.05D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00502 0.00609 0.00770 0.01655 0.02064 Eigenvalues --- 0.02110 0.02129 0.02142 0.02151 0.02162 Eigenvalues --- 0.02166 0.02184 0.07154 0.07328 0.14970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16221 0.21885 0.22901 0.23417 0.24304 Eigenvalues --- 0.24985 0.25000 0.25454 0.30015 0.30120 Eigenvalues --- 0.30931 0.33997 0.34048 0.34709 0.35337 Eigenvalues --- 0.35399 0.35422 0.35498 0.41810 0.42067 Eigenvalues --- 0.45493 0.46104 0.46613 0.51428 0.87475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.48567385D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18263 -0.18263 Iteration 1 RMS(Cart)= 0.00028365 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.50D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86328 0.00003 0.00020 -0.00005 0.00015 2.86343 R2 2.05533 0.00003 -0.00005 0.00013 0.00008 2.05541 R3 2.06585 0.00001 0.00000 0.00001 0.00001 2.06586 R4 2.06585 0.00001 0.00000 0.00001 0.00001 2.06586 R5 2.83083 0.00018 0.00033 0.00039 0.00072 2.83156 R6 2.29751 -0.00029 -0.00013 -0.00030 -0.00043 2.29708 R7 2.64076 -0.00002 0.00016 -0.00019 -0.00002 2.64073 R8 2.64407 -0.00003 0.00009 -0.00017 -0.00008 2.64398 R9 2.62503 0.00006 0.00022 -0.00002 0.00019 2.62523 R10 2.04490 0.00002 0.00003 0.00003 0.00006 2.04496 R11 2.62340 -0.00001 0.00009 -0.00012 -0.00002 2.62338 R12 2.04405 0.00002 0.00006 0.00000 0.00006 2.04411 R13 2.62922 0.00003 0.00017 -0.00006 0.00010 2.62932 R14 3.31231 0.00000 0.00010 -0.00008 0.00002 3.31232 R15 2.61714 0.00002 0.00014 -0.00007 0.00006 2.61720 R16 2.04434 0.00002 0.00005 0.00002 0.00007 2.04441 R17 2.04533 0.00001 0.00006 -0.00001 0.00005 2.04538 A1 1.89697 -0.00001 -0.00008 0.00002 -0.00005 1.89692 A2 1.93704 -0.00001 0.00011 -0.00016 -0.00005 1.93698 A3 1.93704 -0.00001 0.00011 -0.00016 -0.00005 1.93698 A4 1.90869 0.00001 -0.00002 0.00010 0.00008 1.90876 A5 1.90869 0.00001 -0.00002 0.00010 0.00008 1.90876 A6 1.87516 0.00001 -0.00009 0.00010 0.00001 1.87517 A7 2.07744 -0.00009 -0.00006 -0.00038 -0.00044 2.07701 A8 2.10376 0.00007 0.00021 0.00017 0.00038 2.10414 A9 2.10198 0.00002 -0.00015 0.00021 0.00005 2.10204 A10 2.14211 -0.00001 -0.00001 -0.00004 -0.00005 2.14206 A11 2.06839 0.00000 0.00009 -0.00002 0.00006 2.06845 A12 2.07269 0.00001 -0.00007 0.00006 -0.00001 2.07268 A13 2.11049 0.00001 0.00006 -0.00001 0.00005 2.11054 A14 2.10292 0.00002 0.00003 0.00013 0.00016 2.10308 A15 2.06978 -0.00003 -0.00009 -0.00012 -0.00021 2.06957 A16 2.07738 0.00000 0.00001 -0.00001 -0.00001 2.07738 A17 2.10951 -0.00004 -0.00008 -0.00022 -0.00030 2.10921 A18 2.09629 0.00004 0.00007 0.00024 0.00031 2.09660 A19 2.11646 -0.00002 -0.00010 -0.00002 -0.00012 2.11634 A20 2.08308 0.00003 0.00009 0.00010 0.00018 2.08326 A21 2.08365 -0.00001 0.00001 -0.00008 -0.00007 2.08358 A22 2.07799 0.00002 0.00010 0.00001 0.00011 2.07810 A23 2.09478 0.00002 0.00003 0.00012 0.00014 2.09492 A24 2.11042 -0.00003 -0.00013 -0.00013 -0.00025 2.11016 A25 2.11136 0.00000 0.00000 -0.00003 -0.00003 2.11133 A26 2.06670 0.00005 0.00011 0.00031 0.00043 2.06712 A27 2.10513 -0.00005 -0.00012 -0.00028 -0.00040 2.10473 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 -1.04195 0.00000 -0.00001 0.00004 0.00003 -1.04192 D4 2.09965 0.00000 -0.00001 0.00004 0.00003 2.09968 D5 1.04195 0.00000 0.00001 -0.00004 -0.00003 1.04192 D6 -2.09965 0.00000 0.00001 -0.00004 -0.00003 -2.09968 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.001140 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-2.257107D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5152 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0876 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.498 -DE/DX = 0.0002 ! ! R6 R(2,14) 1.2158 -DE/DX = -0.0003 ! ! R7 R(3,4) 1.3974 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3992 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3891 -DE/DX = 0.0001 ! ! R10 R(4,13) 1.0821 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3882 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0817 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3913 -DE/DX = 0.0 ! ! R14 R(6,11) 1.7528 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3849 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0818 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0823 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.6884 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.984 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.984 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.3596 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.3596 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.4388 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.0288 -DE/DX = -0.0001 ! ! A8 A(1,2,14) 120.5365 -DE/DX = 0.0001 ! ! A9 A(3,2,14) 120.4347 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.7336 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.5102 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.7562 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.9222 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.4883 -DE/DX = 0.0 ! ! A15 A(5,4,13) 118.5895 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.0254 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.866 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.1086 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.2641 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.3517 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.3842 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.06 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0219 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.9181 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.9721 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.413 -DE/DX = 0.0001 ! ! A27 A(7,8,9) 120.6149 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -59.6992 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.3008 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.6992 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.3008 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005454 0.000000 0.003737 2 6 0 0.002949 0.000000 1.518918 3 6 0 1.311572 0.000000 2.247992 4 6 0 2.543789 0.000000 1.588865 5 6 0 3.735299 0.000000 2.302956 6 6 0 3.689040 0.000000 3.690430 7 6 0 2.476359 0.000000 4.372475 8 6 0 1.296594 0.000000 3.647091 9 1 0 0.339173 0.000000 4.151874 10 1 0 2.463759 0.000000 5.454222 11 17 0 5.187348 0.000000 4.600029 12 1 0 4.688582 0.000000 1.791830 13 1 0 2.588074 0.000000 0.507658 14 8 0 -1.045236 0.000000 2.134911 15 1 0 -1.024257 0.000000 -0.346467 16 1 0 0.521084 0.881260 -0.386895 17 1 0 0.521084 -0.881260 -0.386895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515183 0.000000 3 C 2.596657 1.498013 0.000000 4 C 2.992620 2.541803 1.397429 0.000000 5 C 4.381570 3.813811 2.424351 1.389109 0.000000 6 C 5.211576 4.278170 2.780825 2.393361 1.388245 7 C 5.019088 3.776314 2.422841 2.784426 2.422362 8 C 3.865369 2.490510 1.399179 2.406614 2.784597 9 H 4.161539 2.654337 2.137832 3.380731 3.866804 10 H 5.979219 4.641358 3.406970 3.866185 3.398131 11 Cl 6.926610 6.030857 4.533621 4.006933 2.717534 12 H 5.012880 4.693574 3.407680 2.154375 1.081665 13 H 2.631323 2.775881 2.158292 1.082114 2.130545 14 O 2.376101 1.215788 2.359519 3.630326 4.783488 15 H 1.087633 2.129509 3.491033 4.059120 5.447276 16 H 1.093201 2.162685 2.888620 2.961686 4.282884 17 H 1.093201 2.162685 2.888620 2.961686 4.282884 6 7 8 9 10 6 C 0.000000 7 C 1.391323 0.000000 8 C 2.392839 1.384929 0.000000 9 H 3.381500 2.148542 1.082340 0.000000 10 H 2.147621 1.081820 2.151278 2.491983 0.000000 11 Cl 1.752796 2.720522 4.005753 4.868844 2.854397 12 H 2.145640 3.399068 3.866210 4.948451 4.285202 13 H 3.367814 3.866432 3.394696 4.282274 4.948126 14 O 4.983273 4.172328 2.787625 2.446370 4.830204 15 H 6.205780 5.875604 4.618966 4.700426 6.768622 16 H 5.238049 5.220280 4.201319 4.627109 6.218461 17 H 5.238049 5.220280 4.201319 4.627109 6.218461 11 12 13 14 15 11 Cl 0.000000 12 H 2.852149 0.000000 13 H 4.848065 2.461957 0.000000 14 O 6.702381 5.744073 3.981067 0.000000 15 H 7.940520 6.099905 3.711935 2.481467 0.000000 16 H 6.886222 4.784507 2.418531 3.096690 1.779419 17 H 6.886222 4.784507 2.418531 3.096690 1.779419 16 17 16 H 0.000000 17 H 1.762521 0.000000 Stoichiometry C8H7ClO Framework group CS[SG(C8H5ClO),X(H2)] Deg. of freedom 30 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 1.314123 3.320824 0.000000 2 6 0 -0.007178 2.579242 0.000000 3 6 0 0.000000 1.081246 0.000000 4 6 0 1.179116 0.331250 0.000000 5 6 0 1.141861 -1.057359 0.000000 6 6 0 -0.089656 -1.698133 0.000000 7 6 0 -1.279149 -0.976407 0.000000 8 6 0 -1.226289 0.407513 0.000000 9 1 0 -2.136045 0.993862 0.000000 10 1 0 -2.227784 -1.496432 0.000000 11 17 0 -0.146645 -3.450003 0.000000 12 1 0 2.055112 -1.636989 0.000000 13 1 0 2.142835 0.823405 0.000000 14 8 0 -1.058378 3.190076 0.000000 15 1 0 1.113772 4.389845 0.000000 16 1 0 1.907563 3.063342 0.881260 17 1 0 1.907563 3.063342 -0.881260 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6997586 0.5524098 0.4820803 ********************************************************************** 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') (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') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (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 -- -101.56732 -19.12065 -10.27330 -10.25736 -10.20686 Alpha occ. eigenvalues -- -10.20350 -10.20221 -10.20177 -10.19951 -10.18324 Alpha occ. eigenvalues -- -9.48163 -7.24610 -7.23667 -7.23616 -1.05518 Alpha occ. eigenvalues -- -0.91235 -0.85966 -0.78457 -0.77634 -0.74164 Alpha occ. eigenvalues -- -0.64303 -0.63730 -0.57628 -0.52233 -0.49968 Alpha occ. eigenvalues -- -0.47933 -0.46996 -0.45947 -0.45419 -0.43680 Alpha occ. eigenvalues -- -0.41644 -0.41255 -0.39007 -0.38059 -0.37728 Alpha occ. eigenvalues -- -0.34660 -0.32933 -0.28621 -0.26783 -0.26772 Alpha virt. eigenvalues -- -0.07845 -0.04062 -0.01014 0.00358 0.00943 Alpha virt. eigenvalues -- 0.01086 0.02046 0.03708 0.03998 0.04015 Alpha virt. eigenvalues -- 0.04884 0.06438 0.06544 0.07163 0.07461 Alpha virt. eigenvalues -- 0.07789 0.08648 0.09538 0.10564 0.11073 Alpha virt. eigenvalues -- 0.11848 0.12382 0.13052 0.13423 0.13989 Alpha virt. eigenvalues -- 0.14016 0.14192 0.15741 0.15924 0.16324 Alpha virt. eigenvalues -- 0.17283 0.18187 0.18783 0.19151 0.20096 Alpha virt. eigenvalues -- 0.20168 0.20536 0.21054 0.21253 0.22085 Alpha virt. eigenvalues -- 0.22721 0.23331 0.23781 0.24389 0.25028 Alpha virt. eigenvalues -- 0.26781 0.27267 0.27836 0.28110 0.29651 Alpha virt. eigenvalues -- 0.29766 0.30664 0.31534 0.32476 0.32721 Alpha virt. eigenvalues -- 0.35626 0.37331 0.39799 0.40600 0.40836 Alpha virt. eigenvalues -- 0.41872 0.43302 0.44170 0.44273 0.44286 Alpha virt. eigenvalues -- 0.46657 0.47327 0.47800 0.48731 0.50595 Alpha virt. eigenvalues -- 0.50832 0.51554 0.51705 0.52787 0.53254 Alpha virt. eigenvalues -- 0.54563 0.54725 0.57414 0.57785 0.58547 Alpha virt. eigenvalues -- 0.59264 0.61281 0.61310 0.62537 0.63752 Alpha virt. eigenvalues -- 0.64566 0.65426 0.67122 0.67736 0.68482 Alpha virt. eigenvalues -- 0.68502 0.69849 0.70258 0.72002 0.74384 Alpha virt. eigenvalues -- 0.74839 0.75978 0.76657 0.77737 0.78344 Alpha virt. eigenvalues -- 0.78676 0.80616 0.81990 0.82448 0.83525 Alpha virt. eigenvalues -- 0.84200 0.85073 0.85557 0.91370 0.91866 Alpha virt. eigenvalues -- 0.92488 0.96855 0.98399 1.00892 1.01648 Alpha virt. eigenvalues -- 1.03746 1.04180 1.08780 1.10202 1.11318 Alpha virt. eigenvalues -- 1.13851 1.13862 1.14827 1.16093 1.16292 Alpha virt. eigenvalues -- 1.18768 1.19827 1.21887 1.23998 1.24016 Alpha virt. eigenvalues -- 1.27420 1.29005 1.29321 1.29675 1.32390 Alpha virt. eigenvalues -- 1.32754 1.34038 1.34444 1.35618 1.41093 Alpha virt. eigenvalues -- 1.43834 1.48492 1.48959 1.54503 1.57986 Alpha virt. eigenvalues -- 1.59932 1.60777 1.63506 1.64857 1.69276 Alpha virt. eigenvalues -- 1.70710 1.72922 1.74118 1.76145 1.79126 Alpha virt. eigenvalues -- 1.81083 1.84134 1.85296 1.93839 1.96083 Alpha virt. eigenvalues -- 1.96516 2.00424 2.08544 2.10082 2.21244 Alpha virt. eigenvalues -- 2.21936 2.24618 2.27787 2.28605 2.33098 Alpha virt. eigenvalues -- 2.34812 2.34922 2.36997 2.37251 2.40027 Alpha virt. eigenvalues -- 2.45033 2.47440 2.47869 2.50661 2.54964 Alpha virt. eigenvalues -- 2.57093 2.60593 2.61331 2.61735 2.63842 Alpha virt. eigenvalues -- 2.65880 2.70008 2.74199 2.74603 2.77321 Alpha virt. eigenvalues -- 2.78159 2.79064 2.79328 2.83054 2.83539 Alpha virt. eigenvalues -- 2.85741 2.89916 2.91892 2.95562 3.00922 Alpha virt. eigenvalues -- 3.04530 3.05520 3.08363 3.09484 3.09876 Alpha virt. eigenvalues -- 3.13285 3.17255 3.19246 3.24607 3.25721 Alpha virt. eigenvalues -- 3.27064 3.28919 3.32954 3.33557 3.35399 Alpha virt. eigenvalues -- 3.35503 3.36589 3.38531 3.41935 3.42646 Alpha virt. eigenvalues -- 3.45708 3.46198 3.47301 3.52514 3.53331 Alpha virt. eigenvalues -- 3.54681 3.55425 3.56481 3.58614 3.59975 Alpha virt. eigenvalues -- 3.60200 3.62129 3.63738 3.66270 3.68091 Alpha virt. eigenvalues -- 3.71995 3.75732 3.76036 3.80572 3.82944 Alpha virt. eigenvalues -- 3.87285 3.90487 3.92288 3.94062 4.00996 Alpha virt. eigenvalues -- 4.03476 4.07490 4.10898 4.15042 4.18711 Alpha virt. eigenvalues -- 4.29206 4.36426 4.47664 4.51764 4.65309 Alpha virt. eigenvalues -- 4.80351 4.87469 5.07388 5.27626 5.39337 Alpha virt. eigenvalues -- 6.04630 6.81018 6.86957 7.04665 7.24311 Alpha virt. eigenvalues -- 7.29202 9.87792 23.61489 23.92796 23.98392 Alpha virt. eigenvalues -- 24.00060 24.06154 24.10672 24.14486 24.18047 Alpha virt. eigenvalues -- 25.86407 26.27032 27.35501 50.04555 215.87719 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.635422 -0.404473 0.192446 0.124204 -0.160694 0.058886 2 C -0.404473 6.761324 -1.226167 -0.058864 1.007983 -0.390081 3 C 0.192446 -1.226167 8.643085 -0.213692 -0.022940 -2.141242 4 C 0.124204 -0.058864 -0.213692 11.042126 -2.138273 0.283914 5 C -0.160694 1.007983 -0.022940 -2.138273 15.666330 -2.049440 6 C 0.058886 -0.390081 -2.141242 0.283914 -2.049440 11.554107 7 C -0.088104 0.812920 0.033141 -1.681124 -4.533286 -1.731732 8 C -0.036447 -1.035126 0.148724 -0.731189 -1.757188 0.170019 9 H 0.006380 -0.015429 -0.091141 0.007262 -0.010287 0.048923 10 H 0.000411 -0.004191 0.003655 -0.002175 0.024337 -0.023897 11 Cl 0.000665 0.010150 0.113317 0.008417 0.522659 -1.130783 12 H 0.002804 -0.011216 0.016236 0.021728 0.301957 -0.017902 13 H -0.011597 0.002118 -0.095251 0.434581 -0.066889 0.045580 14 O -0.010877 0.246816 -0.121444 -0.201450 -0.004804 0.016882 15 H 0.434009 -0.039670 -0.010427 -0.001852 0.000860 -0.000525 16 H 0.386699 -0.019235 -0.005855 -0.021489 0.015271 -0.001663 17 H 0.386699 -0.019235 -0.005855 -0.021489 0.015271 -0.001663 7 8 9 10 11 12 1 C -0.088104 -0.036447 0.006380 0.000411 0.000665 0.002804 2 C 0.812920 -1.035126 -0.015429 -0.004191 0.010150 -0.011216 3 C 0.033141 0.148724 -0.091141 0.003655 0.113317 0.016236 4 C -1.681124 -0.731189 0.007262 -0.002175 0.008417 0.021728 5 C -4.533286 -1.757188 -0.010287 0.024337 0.522659 0.301957 6 C -1.731732 0.170019 0.048923 -0.023897 -1.130783 -0.017902 7 C 14.785133 -1.571705 -0.119649 0.352093 0.485155 0.013334 8 C -1.571705 9.988882 0.513289 -0.011755 -0.002732 0.012088 9 H -0.119649 0.513289 0.523232 -0.004646 -0.000559 0.000062 10 H 0.352093 -0.011755 -0.004646 0.552082 -0.007848 -0.000124 11 Cl 0.485155 -0.002732 -0.000559 -0.007848 17.037883 -0.007434 12 H 0.013334 0.012088 0.000062 -0.000124 -0.007434 0.554292 13 H -0.006059 0.025169 -0.000355 0.000091 -0.000499 -0.004912 14 O 0.017664 0.218774 0.009094 0.000254 0.000309 0.000025 15 H 0.002155 -0.004270 -0.000022 0.000000 -0.000001 -0.000001 16 H 0.000182 0.011346 0.000001 -0.000001 0.000007 -0.000010 17 H 0.000182 0.011346 0.000001 -0.000001 0.000007 -0.000010 13 14 15 16 17 1 C -0.011597 -0.010877 0.434009 0.386699 0.386699 2 C 0.002118 0.246816 -0.039670 -0.019235 -0.019235 3 C -0.095251 -0.121444 -0.010427 -0.005855 -0.005855 4 C 0.434581 -0.201450 -0.001852 -0.021489 -0.021489 5 C -0.066889 -0.004804 0.000860 0.015271 0.015271 6 C 0.045580 0.016882 -0.000525 -0.001663 -0.001663 7 C -0.006059 0.017664 0.002155 0.000182 0.000182 8 C 0.025169 0.218774 -0.004270 0.011346 0.011346 9 H -0.000355 0.009094 -0.000022 0.000001 0.000001 10 H 0.000091 0.000254 0.000000 -0.000001 -0.000001 11 Cl -0.000499 0.000309 -0.000001 0.000007 0.000007 12 H -0.004912 0.000025 -0.000001 -0.000010 -0.000010 13 H 0.577343 0.000310 0.000095 -0.000634 -0.000634 14 O 0.000310 8.279569 0.003773 0.002409 0.002409 15 H 0.000095 0.003773 0.504944 -0.021169 -0.021169 16 H -0.000634 0.002409 -0.021169 0.548682 -0.034560 17 H -0.000634 0.002409 -0.021169 -0.034560 0.548682 Mulliken charges: 1 1 C -0.516435 2 C 0.382377 3 C 0.783408 4 C -0.850634 5 C -0.810868 6 C 1.310616 7 C -0.770302 8 C 0.050775 9 H 0.133845 10 H 0.121713 11 Cl -0.028714 12 H 0.119084 13 H 0.101543 14 O -0.459715 15 H 0.153270 16 H 0.140019 17 H 0.140019 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.083127 2 C 0.382377 3 C 0.783408 4 C -0.749092 5 C -0.691784 6 C 1.310616 7 C -0.648589 8 C 0.184620 11 Cl -0.028714 14 O -0.459715 Electronic spatial extent (au): = 2135.8111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3994 Y= -0.4796 Z= 0.0000 Tot= 2.4469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.5628 YY= -74.2745 ZZ= -67.2477 XY= 8.3952 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7989 YY= -6.9128 ZZ= 0.1140 XY= 8.3952 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4518 YYY= -18.2419 ZZZ= 0.0000 XYY= 28.2803 XXY= -8.0575 XXZ= 0.0000 XZZ= -0.2946 YZZ= 2.7325 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -428.6585 YYYY= -2344.8490 ZZZZ= -82.3597 XXXY= -57.9342 XXXZ= 0.0000 YYYX= 29.8853 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -467.6579 XXZZ= -93.8349 YYZZ= -394.2023 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -20.3495 N-N= 5.411990338487D+02 E-N=-3.070865291942D+03 KE= 8.419583992455D+02 Symmetry A' KE= 7.839447239324D+02 Symmetry A" KE= 5.801367531305D+01 B after Tr= 0.003382 0.000000 0.004646 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 Cl,6,B10,7,A9,8,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,3,A11,8,D10,0 O,2,B13,3,A12,4,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.51518304 B2=1.49801314 B3=1.39742908 B4=1.3891085 B5=1.38824548 B6=1.39132316 B7=1.39917897 B8=1.08234023 B9=1.08182031 B10=1.75279641 B11=1.08166481 B12=1.08211411 B13=1.21578777 B14=1.08763341 B15=1.09320053 B16=1.09320053 A1=119.02882535 A2=122.73360881 A3=120.92224516 A4=119.02536738 A5=121.26412478 A6=118.75618217 A7=118.41296283 A8=120.91810783 A9=119.38415376 A10=120.10862768 A11=120.48830004 A12=120.4346847 A13=108.68837012 A14=110.98404247 A15=110.98404247 D1=0. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=180. D10=180. D11=180. D12=180. D13=-59.69920219 D14=59.69920219 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C8H7Cl1O1\BESSELMAN\19- May-2017\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C8H7OCl 4'-chloroacetophenone\\0,1\C,0.0052278061,0.,0.0039199297\C,0.0027228 041,0.,1.5191009024\C,1.3113455082,0.,2.2481756437\C,2.543562751,0.,1. 58904842\C,3.7350730851,0.,2.3031391419\C,3.6888143709,0.,3.6906136954 \C,2.4761333379,0.,4.3726582993\C,1.2963678211,0.,3.6472744441\H,0.338 9469122,0.,4.1520571365\H,2.4635331923,0.,5.4544052276\Cl,5.1871219668 ,0.,4.6002122888\H,4.688356219,0.,1.7920129005\H,2.5878477922,0.,0.507 8408673\O,-1.045462027,0.,2.1350947822\H,-1.0244829276,0.,-0.346283215 9\H,0.5208577881,0.8812603972,-0.3867119002\H,0.5208577881,-0.88126039 72,-0.3867119002\\Version=EM64L-G09RevD.01\State=1-A'\HF=-844.6367219\ RMSD=7.397e-09\RMSF=9.242e-05\Dipole=0.6277817,0.,-0.7298141\Quadrupol e=-8.0217978,0.0847522,7.9370456,0.,-1.1260517,0.\PG=CS [SG(C8H5Cl1O1) ,X(H2)]\\@ MAN IS THE MEASURE OF ALL THINGS. -- PROTAGORAS (5TH CENTURY B.C.) Job cpu time: 0 days 0 hours 31 minutes 38.0 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Fri May 19 15:31:28 2017. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/124472/Gau-26034.chk" ----------------------------- C8H7OCl 4'-chloroacetophenone ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0054538257,0.,0.0037366414 C,0,0.0029488238,0.,1.5189176141 C,0,1.3115715278,0.,2.2479923554 C,0,2.5437887706,0.,1.5888651316 C,0,3.7352991047,0.,2.3029558535 C,0,3.6890403906,0.,3.6904304071 C,0,2.4763593575,0.,4.372475011 C,0,1.2965938407,0.,3.6470911558 H,0,0.3391729318,0.,4.1518738481 H,0,2.4637592119,0.,5.4542219393 Cl,0,5.1873479864,0.,4.6000290005 H,0,4.6885822387,0.,1.7918296122 H,0,2.5880738118,0.,0.507657579 O,0,-1.0452360073,0.,2.1349114938 H,0,-1.0242569079,0.,-0.3464665042 H,0,0.5210838077,0.8812603972,-0.3868951886 H,0,0.5210838077,-0.8812603972,-0.3868951886 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5152 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0876 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0932 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0932 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.498 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2158 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3974 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3992 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3891 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0821 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3882 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0817 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3913 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.7528 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3849 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0818 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0823 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 108.6884 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 110.984 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.984 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 109.3596 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 109.3596 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.4388 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.0288 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 120.5365 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 120.4347 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.7336 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.5102 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 118.7562 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.9222 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.4883 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 118.5895 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.0254 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 120.866 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.1086 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 121.2641 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 119.3517 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 119.3842 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.06 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.0219 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 120.9181 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.9721 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 118.413 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 120.6149 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -59.6992 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 120.3008 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 59.6992 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -120.3008 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(14,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,13) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) 180.0 calculate D2E/DX2 analytically ! ! D21 D(13,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D22 D(13,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D25 D(12,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D29 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,9) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005454 0.000000 0.003737 2 6 0 0.002949 0.000000 1.518918 3 6 0 1.311572 0.000000 2.247992 4 6 0 2.543789 0.000000 1.588865 5 6 0 3.735299 0.000000 2.302956 6 6 0 3.689040 0.000000 3.690430 7 6 0 2.476359 0.000000 4.372475 8 6 0 1.296594 0.000000 3.647091 9 1 0 0.339173 0.000000 4.151874 10 1 0 2.463759 0.000000 5.454222 11 17 0 5.187348 0.000000 4.600029 12 1 0 4.688582 0.000000 1.791830 13 1 0 2.588074 0.000000 0.507658 14 8 0 -1.045236 0.000000 2.134911 15 1 0 -1.024257 0.000000 -0.346467 16 1 0 0.521084 0.881260 -0.386895 17 1 0 0.521084 -0.881260 -0.386895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515183 0.000000 3 C 2.596657 1.498013 0.000000 4 C 2.992620 2.541803 1.397429 0.000000 5 C 4.381570 3.813811 2.424351 1.389109 0.000000 6 C 5.211576 4.278170 2.780825 2.393361 1.388245 7 C 5.019088 3.776314 2.422841 2.784426 2.422362 8 C 3.865369 2.490510 1.399179 2.406614 2.784597 9 H 4.161539 2.654337 2.137832 3.380731 3.866804 10 H 5.979219 4.641358 3.406970 3.866185 3.398131 11 Cl 6.926610 6.030857 4.533621 4.006933 2.717534 12 H 5.012880 4.693574 3.407680 2.154375 1.081665 13 H 2.631323 2.775881 2.158292 1.082114 2.130545 14 O 2.376101 1.215788 2.359519 3.630326 4.783488 15 H 1.087633 2.129509 3.491033 4.059120 5.447276 16 H 1.093201 2.162685 2.888620 2.961686 4.282884 17 H 1.093201 2.162685 2.888620 2.961686 4.282884 6 7 8 9 10 6 C 0.000000 7 C 1.391323 0.000000 8 C 2.392839 1.384929 0.000000 9 H 3.381500 2.148542 1.082340 0.000000 10 H 2.147621 1.081820 2.151278 2.491983 0.000000 11 Cl 1.752796 2.720522 4.005753 4.868844 2.854397 12 H 2.145640 3.399068 3.866210 4.948451 4.285202 13 H 3.367814 3.866432 3.394696 4.282274 4.948126 14 O 4.983273 4.172328 2.787625 2.446370 4.830204 15 H 6.205780 5.875604 4.618966 4.700426 6.768622 16 H 5.238049 5.220280 4.201319 4.627109 6.218461 17 H 5.238049 5.220280 4.201319 4.627109 6.218461 11 12 13 14 15 11 Cl 0.000000 12 H 2.852149 0.000000 13 H 4.848065 2.461957 0.000000 14 O 6.702381 5.744073 3.981067 0.000000 15 H 7.940520 6.099905 3.711935 2.481467 0.000000 16 H 6.886222 4.784507 2.418531 3.096690 1.779419 17 H 6.886222 4.784507 2.418531 3.096690 1.779419 16 17 16 H 0.000000 17 H 1.762521 0.000000 Stoichiometry C8H7ClO Framework group CS[SG(C8H5ClO),X(H2)] Deg. of freedom 30 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 1.314123 3.320824 0.000000 2 6 0 -0.007178 2.579242 0.000000 3 6 0 0.000000 1.081246 0.000000 4 6 0 1.179116 0.331250 0.000000 5 6 0 1.141861 -1.057359 0.000000 6 6 0 -0.089656 -1.698133 0.000000 7 6 0 -1.279149 -0.976407 0.000000 8 6 0 -1.226289 0.407513 0.000000 9 1 0 -2.136045 0.993862 0.000000 10 1 0 -2.227784 -1.496432 0.000000 11 17 0 -0.146645 -3.450003 0.000000 12 1 0 2.055112 -1.636989 0.000000 13 1 0 2.142835 0.823405 0.000000 14 8 0 -1.058378 3.190076 0.000000 15 1 0 1.113772 4.389845 0.000000 16 1 0 1.907563 3.063342 0.881260 17 1 0 1.907563 3.063342 -0.881260 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6997586 0.5524098 0.4820803 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 247 symmetry adapted cartesian basis functions of A' symmetry. There are 93 symmetry adapted cartesian basis functions of A" symmetry. There are 227 symmetry adapted basis functions of A' symmetry. There are 93 symmetry adapted basis functions of A" symmetry. 320 basis functions, 493 primitive gaussians, 340 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 541.1990338487 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 320 RedAO= T EigKep= 2.06D-06 NBF= 227 93 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 227 93 Initial guess from the checkpoint file: "/scratch/webmo-13362/124472/Gau-26034.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') (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') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (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) = -844.636721921 A.U. after 1 cycles NFock= 1 Conv=0.57D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 320 NBasis= 320 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 320 NOA= 40 NOB= 40 NVA= 280 NVB= 280 **** Warning!!: The largest alpha MO coefficient is 0.19582610D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 51. 51 vectors produced by pass 0 Test12= 2.20D-14 1.96D-09 XBig12= 2.05D+02 1.06D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.20D-14 1.96D-09 XBig12= 4.58D+01 1.20D+00. 51 vectors produced by pass 2 Test12= 2.20D-14 1.96D-09 XBig12= 5.41D-01 1.08D-01. 51 vectors produced by pass 3 Test12= 2.20D-14 1.96D-09 XBig12= 3.27D-03 8.63D-03. 51 vectors produced by pass 4 Test12= 2.20D-14 1.96D-09 XBig12= 9.74D-06 3.24D-04. 46 vectors produced by pass 5 Test12= 2.20D-14 1.96D-09 XBig12= 1.68D-08 1.37D-05. 23 vectors produced by pass 6 Test12= 2.20D-14 1.96D-09 XBig12= 3.20D-11 1.08D-06. 17 vectors produced by pass 7 Test12= 2.20D-14 1.96D-09 XBig12= 2.70D-12 2.44D-07. 9 vectors produced by pass 8 Test12= 2.20D-14 1.96D-09 XBig12= 3.52D-13 8.53D-08. 6 vectors produced by pass 9 Test12= 2.20D-14 1.96D-09 XBig12= 3.08D-15 8.62D-09. 4 vectors produced by pass 10 Test12= 2.20D-14 1.96D-09 XBig12= 4.53D-16 4.01D-09. 4 vectors produced by pass 11 Test12= 2.20D-14 1.96D-09 XBig12= 1.74D-15 6.36D-09. 4 vectors produced by pass 12 Test12= 2.20D-14 1.96D-09 XBig12= 1.24D-14 1.59D-08. 4 vectors produced by pass 13 Test12= 2.20D-14 1.96D-09 XBig12= 5.22D-15 1.06D-08. 4 vectors produced by pass 14 Test12= 2.20D-14 1.96D-09 XBig12= 6.97D-15 1.05D-08. 4 vectors produced by pass 15 Test12= 2.20D-14 1.96D-09 XBig12= 1.42D-14 2.02D-08. 4 vectors produced by pass 16 Test12= 2.20D-14 1.96D-09 XBig12= 5.91D-15 1.00D-08. 4 vectors produced by pass 17 Test12= 2.20D-14 1.96D-09 XBig12= 2.81D-14 2.19D-08. 3 vectors produced by pass 18 Test12= 2.20D-14 1.96D-09 XBig12= 4.41D-15 7.97D-09. 3 vectors produced by pass 19 Test12= 2.20D-14 1.96D-09 XBig12= 9.76D-15 1.35D-08. 3 vectors produced by pass 20 Test12= 2.20D-14 1.96D-09 XBig12= 7.15D-15 1.07D-08. 3 vectors produced by pass 21 Test12= 2.20D-14 1.96D-09 XBig12= 5.98D-15 1.20D-08. 3 vectors produced by pass 22 Test12= 2.20D-14 1.96D-09 XBig12= 9.51D-15 1.38D-08. 3 vectors produced by pass 23 Test12= 2.20D-14 1.96D-09 XBig12= 5.01D-15 8.96D-09. 3 vectors produced by pass 24 Test12= 2.20D-14 1.96D-09 XBig12= 6.45D-15 8.86D-09. 3 vectors produced by pass 25 Test12= 2.20D-14 1.96D-09 XBig12= 7.23D-15 1.25D-08. 3 vectors produced by pass 26 Test12= 2.20D-14 1.96D-09 XBig12= 2.29D-15 6.17D-09. 3 vectors produced by pass 27 Test12= 2.20D-14 1.96D-09 XBig12= 1.15D-14 1.32D-08. 3 vectors produced by pass 28 Test12= 2.20D-14 1.96D-09 XBig12= 1.64D-15 4.86D-09. 3 vectors produced by pass 29 Test12= 2.20D-14 1.96D-09 XBig12= 8.66D-15 1.19D-08. 3 vectors produced by pass 30 Test12= 2.20D-14 1.96D-09 XBig12= 3.25D-15 8.73D-09. 3 vectors produced by pass 31 Test12= 2.20D-14 1.96D-09 XBig12= 6.93D-15 1.09D-08. 3 vectors produced by pass 32 Test12= 2.20D-14 1.96D-09 XBig12= 5.13D-15 1.04D-08. 3 vectors produced by pass 33 Test12= 2.20D-14 1.96D-09 XBig12= 8.09D-15 9.35D-09. 3 vectors produced by pass 34 Test12= 2.20D-14 1.96D-09 XBig12= 4.74D-15 8.37D-09. 3 vectors produced by pass 35 Test12= 2.20D-14 1.96D-09 XBig12= 8.42D-15 1.00D-08. 1 vectors produced by pass 36 Test12= 2.20D-14 1.96D-09 XBig12= 1.22D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 443 with 51 vectors. Isotropic polarizability for W= 0.000000 112.94 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') (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') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (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 -- -101.56732 -19.12065 -10.27330 -10.25736 -10.20686 Alpha occ. eigenvalues -- -10.20350 -10.20221 -10.20177 -10.19951 -10.18324 Alpha occ. eigenvalues -- -9.48163 -7.24610 -7.23667 -7.23616 -1.05518 Alpha occ. eigenvalues -- -0.91235 -0.85966 -0.78457 -0.77634 -0.74164 Alpha occ. eigenvalues -- -0.64303 -0.63730 -0.57628 -0.52233 -0.49968 Alpha occ. eigenvalues -- -0.47933 -0.46996 -0.45947 -0.45419 -0.43680 Alpha occ. eigenvalues -- -0.41644 -0.41255 -0.39007 -0.38059 -0.37728 Alpha occ. eigenvalues -- -0.34660 -0.32933 -0.28621 -0.26783 -0.26772 Alpha virt. eigenvalues -- -0.07845 -0.04062 -0.01014 0.00358 0.00943 Alpha virt. eigenvalues -- 0.01086 0.02046 0.03708 0.03998 0.04015 Alpha virt. eigenvalues -- 0.04884 0.06438 0.06544 0.07163 0.07461 Alpha virt. eigenvalues -- 0.07789 0.08648 0.09538 0.10564 0.11073 Alpha virt. eigenvalues -- 0.11848 0.12382 0.13052 0.13423 0.13989 Alpha virt. eigenvalues -- 0.14016 0.14192 0.15741 0.15924 0.16324 Alpha virt. eigenvalues -- 0.17283 0.18187 0.18783 0.19151 0.20096 Alpha virt. eigenvalues -- 0.20168 0.20536 0.21054 0.21253 0.22085 Alpha virt. eigenvalues -- 0.22721 0.23331 0.23781 0.24389 0.25028 Alpha virt. eigenvalues -- 0.26781 0.27267 0.27836 0.28110 0.29651 Alpha virt. eigenvalues -- 0.29766 0.30664 0.31534 0.32476 0.32721 Alpha virt. eigenvalues -- 0.35626 0.37331 0.39799 0.40600 0.40836 Alpha virt. eigenvalues -- 0.41872 0.43302 0.44170 0.44273 0.44286 Alpha virt. eigenvalues -- 0.46657 0.47327 0.47800 0.48731 0.50595 Alpha virt. eigenvalues -- 0.50832 0.51554 0.51705 0.52787 0.53254 Alpha virt. eigenvalues -- 0.54563 0.54725 0.57414 0.57785 0.58547 Alpha virt. eigenvalues -- 0.59264 0.61281 0.61310 0.62537 0.63752 Alpha virt. eigenvalues -- 0.64566 0.65426 0.67122 0.67736 0.68482 Alpha virt. eigenvalues -- 0.68502 0.69849 0.70258 0.72002 0.74384 Alpha virt. eigenvalues -- 0.74839 0.75978 0.76657 0.77737 0.78344 Alpha virt. eigenvalues -- 0.78676 0.80616 0.81990 0.82448 0.83525 Alpha virt. eigenvalues -- 0.84200 0.85073 0.85557 0.91370 0.91866 Alpha virt. eigenvalues -- 0.92488 0.96855 0.98399 1.00892 1.01648 Alpha virt. eigenvalues -- 1.03746 1.04180 1.08780 1.10202 1.11318 Alpha virt. eigenvalues -- 1.13851 1.13862 1.14827 1.16093 1.16292 Alpha virt. eigenvalues -- 1.18768 1.19827 1.21887 1.23998 1.24016 Alpha virt. eigenvalues -- 1.27420 1.29005 1.29321 1.29675 1.32390 Alpha virt. eigenvalues -- 1.32754 1.34038 1.34444 1.35618 1.41093 Alpha virt. eigenvalues -- 1.43834 1.48492 1.48959 1.54503 1.57986 Alpha virt. eigenvalues -- 1.59932 1.60777 1.63506 1.64857 1.69276 Alpha virt. eigenvalues -- 1.70710 1.72922 1.74118 1.76145 1.79126 Alpha virt. eigenvalues -- 1.81083 1.84134 1.85296 1.93839 1.96083 Alpha virt. eigenvalues -- 1.96516 2.00424 2.08544 2.10082 2.21244 Alpha virt. eigenvalues -- 2.21936 2.24618 2.27787 2.28605 2.33098 Alpha virt. eigenvalues -- 2.34812 2.34922 2.36997 2.37251 2.40027 Alpha virt. eigenvalues -- 2.45033 2.47440 2.47869 2.50661 2.54964 Alpha virt. eigenvalues -- 2.57093 2.60593 2.61331 2.61735 2.63842 Alpha virt. eigenvalues -- 2.65880 2.70008 2.74199 2.74603 2.77321 Alpha virt. eigenvalues -- 2.78159 2.79064 2.79328 2.83054 2.83539 Alpha virt. eigenvalues -- 2.85741 2.89916 2.91892 2.95562 3.00922 Alpha virt. eigenvalues -- 3.04530 3.05520 3.08363 3.09484 3.09876 Alpha virt. eigenvalues -- 3.13285 3.17255 3.19246 3.24607 3.25721 Alpha virt. eigenvalues -- 3.27064 3.28919 3.32954 3.33557 3.35399 Alpha virt. eigenvalues -- 3.35503 3.36589 3.38531 3.41935 3.42646 Alpha virt. eigenvalues -- 3.45708 3.46198 3.47301 3.52514 3.53331 Alpha virt. eigenvalues -- 3.54681 3.55425 3.56481 3.58614 3.59975 Alpha virt. eigenvalues -- 3.60200 3.62129 3.63738 3.66270 3.68091 Alpha virt. eigenvalues -- 3.71995 3.75732 3.76036 3.80572 3.82944 Alpha virt. eigenvalues -- 3.87285 3.90487 3.92288 3.94062 4.00996 Alpha virt. eigenvalues -- 4.03476 4.07490 4.10898 4.15042 4.18711 Alpha virt. eigenvalues -- 4.29206 4.36426 4.47664 4.51764 4.65309 Alpha virt. eigenvalues -- 4.80351 4.87469 5.07388 5.27626 5.39337 Alpha virt. eigenvalues -- 6.04630 6.81018 6.86957 7.04665 7.24311 Alpha virt. eigenvalues -- 7.29202 9.87792 23.61489 23.92796 23.98392 Alpha virt. eigenvalues -- 24.00060 24.06154 24.10672 24.14486 24.18047 Alpha virt. eigenvalues -- 25.86407 26.27032 27.35501 50.04555 215.87719 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.635422 -0.404473 0.192446 0.124204 -0.160694 0.058886 2 C -0.404473 6.761324 -1.226168 -0.058864 1.007983 -0.390081 3 C 0.192446 -1.226168 8.643085 -0.213692 -0.022940 -2.141241 4 C 0.124204 -0.058864 -0.213692 11.042126 -2.138273 0.283914 5 C -0.160694 1.007983 -0.022940 -2.138273 15.666331 -2.049441 6 C 0.058886 -0.390081 -2.141241 0.283914 -2.049441 11.554107 7 C -0.088104 0.812920 0.033141 -1.681124 -4.533286 -1.731731 8 C -0.036447 -1.035126 0.148724 -0.731189 -1.757187 0.170019 9 H 0.006380 -0.015429 -0.091141 0.007262 -0.010287 0.048923 10 H 0.000411 -0.004191 0.003655 -0.002175 0.024337 -0.023897 11 Cl 0.000665 0.010150 0.113317 0.008417 0.522659 -1.130783 12 H 0.002804 -0.011216 0.016236 0.021728 0.301957 -0.017902 13 H -0.011597 0.002118 -0.095251 0.434581 -0.066889 0.045580 14 O -0.010877 0.246816 -0.121444 -0.201450 -0.004804 0.016882 15 H 0.434009 -0.039670 -0.010427 -0.001852 0.000860 -0.000525 16 H 0.386699 -0.019235 -0.005855 -0.021489 0.015271 -0.001663 17 H 0.386699 -0.019235 -0.005855 -0.021489 0.015271 -0.001663 7 8 9 10 11 12 1 C -0.088104 -0.036447 0.006380 0.000411 0.000665 0.002804 2 C 0.812920 -1.035126 -0.015429 -0.004191 0.010150 -0.011216 3 C 0.033141 0.148724 -0.091141 0.003655 0.113317 0.016236 4 C -1.681124 -0.731189 0.007262 -0.002175 0.008417 0.021728 5 C -4.533286 -1.757187 -0.010287 0.024337 0.522659 0.301957 6 C -1.731731 0.170019 0.048923 -0.023897 -1.130783 -0.017902 7 C 14.785132 -1.571705 -0.119649 0.352093 0.485155 0.013334 8 C -1.571705 9.988881 0.513289 -0.011755 -0.002732 0.012088 9 H -0.119649 0.513289 0.523232 -0.004646 -0.000559 0.000062 10 H 0.352093 -0.011755 -0.004646 0.552082 -0.007848 -0.000124 11 Cl 0.485155 -0.002732 -0.000559 -0.007848 17.037883 -0.007434 12 H 0.013334 0.012088 0.000062 -0.000124 -0.007434 0.554292 13 H -0.006059 0.025169 -0.000355 0.000091 -0.000499 -0.004912 14 O 0.017664 0.218774 0.009094 0.000254 0.000309 0.000025 15 H 0.002155 -0.004270 -0.000022 0.000000 -0.000001 -0.000001 16 H 0.000182 0.011346 0.000001 -0.000001 0.000007 -0.000010 17 H 0.000182 0.011346 0.000001 -0.000001 0.000007 -0.000010 13 14 15 16 17 1 C -0.011597 -0.010877 0.434009 0.386699 0.386699 2 C 0.002118 0.246816 -0.039670 -0.019235 -0.019235 3 C -0.095251 -0.121444 -0.010427 -0.005855 -0.005855 4 C 0.434581 -0.201450 -0.001852 -0.021489 -0.021489 5 C -0.066889 -0.004804 0.000860 0.015271 0.015271 6 C 0.045580 0.016882 -0.000525 -0.001663 -0.001663 7 C -0.006059 0.017664 0.002155 0.000182 0.000182 8 C 0.025169 0.218774 -0.004270 0.011346 0.011346 9 H -0.000355 0.009094 -0.000022 0.000001 0.000001 10 H 0.000091 0.000254 0.000000 -0.000001 -0.000001 11 Cl -0.000499 0.000309 -0.000001 0.000007 0.000007 12 H -0.004912 0.000025 -0.000001 -0.000010 -0.000010 13 H 0.577343 0.000310 0.000095 -0.000634 -0.000634 14 O 0.000310 8.279569 0.003773 0.002409 0.002409 15 H 0.000095 0.003773 0.504944 -0.021169 -0.021169 16 H -0.000634 0.002409 -0.021169 0.548682 -0.034560 17 H -0.000634 0.002409 -0.021169 -0.034560 0.548682 Mulliken charges: 1 1 C -0.516435 2 C 0.382377 3 C 0.783408 4 C -0.850634 5 C -0.810868 6 C 1.310616 7 C -0.770301 8 C 0.050775 9 H 0.133845 10 H 0.121713 11 Cl -0.028714 12 H 0.119084 13 H 0.101543 14 O -0.459715 15 H 0.153270 16 H 0.140019 17 H 0.140019 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.083127 2 C 0.382377 3 C 0.783408 4 C -0.749092 5 C -0.691784 6 C 1.310616 7 C -0.648588 8 C 0.184620 11 Cl -0.028714 14 O -0.459715 APT charges: 1 1 C -0.122114 2 C 1.055519 3 C -0.341781 4 C 0.055886 5 C -0.193899 6 C 0.512537 7 C -0.177984 8 C 0.044544 9 H 0.083159 10 H 0.060498 11 Cl -0.363789 12 H 0.060275 13 H 0.048099 14 O -0.774893 15 H 0.020488 16 H 0.016727 17 H 0.016727 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068171 2 C 1.055519 3 C -0.341781 4 C 0.103985 5 C -0.133624 6 C 0.512537 7 C -0.117486 8 C 0.127704 11 Cl -0.363789 14 O -0.774893 Electronic spatial extent (au): = 2135.8111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3994 Y= -0.4796 Z= 0.0000 Tot= 2.4469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.5628 YY= -74.2745 ZZ= -67.2477 XY= 8.3952 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7989 YY= -6.9128 ZZ= 0.1140 XY= 8.3952 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4518 YYY= -18.2419 ZZZ= 0.0000 XYY= 28.2803 XXY= -8.0575 XXZ= 0.0000 XZZ= -0.2946 YZZ= 2.7325 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -428.6584 YYYY= -2344.8490 ZZZZ= -82.3597 XXXY= -57.9342 XXXZ= 0.0000 YYYX= 29.8854 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -467.6579 XXZZ= -93.8349 YYZZ= -394.2023 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -20.3495 N-N= 5.411990338487D+02 E-N=-3.070865294323D+03 KE= 8.419584002480D+02 Symmetry A' KE= 7.839447246077D+02 Symmetry A" KE= 5.801367564028D+01 Exact polarizability: 108.956 2.120 165.968 0.000 0.000 63.891 Approx polarizability: 187.780 -8.710 240.355 0.000 0.000 102.686 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 --- -4.3394 0.0012 0.0030 0.0030 2.5820 9.6612 Low frequencies --- 58.0581 86.0805 141.5920 Diagonal vibrational polarizability: 3.2226867 18.8514185 36.1576690 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 -- 58.0484 86.0763 141.5852 Red. masses -- 3.9650 7.9953 1.0342 Frc consts -- 0.0079 0.0349 0.0122 IR Inten -- 3.5380 1.1029 0.0229 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.29 0.00 0.00 -0.19 0.00 0.00 0.00 2 6 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 0.01 3 6 0.00 0.00 -0.02 0.00 0.00 0.22 0.00 0.00 0.01 4 6 0.00 0.00 -0.15 0.00 0.00 0.25 0.00 0.00 0.02 5 6 0.00 0.00 -0.17 0.00 0.00 0.20 0.00 0.00 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.01 7 6 0.00 0.00 0.15 0.00 0.00 0.24 0.00 0.00 0.00 8 6 0.00 0.00 0.13 0.00 0.00 0.28 0.00 0.00 0.00 9 1 0.00 0.00 0.23 0.00 0.00 0.29 0.00 0.00 -0.01 10 1 0.00 0.00 0.28 0.00 0.00 0.23 0.00 0.00 -0.01 11 17 0.00 0.00 0.02 0.00 0.00 -0.25 0.00 0.00 0.00 12 1 0.00 0.00 -0.29 0.00 0.00 0.16 0.00 0.00 0.02 13 1 0.00 0.00 -0.27 0.00 0.00 0.25 0.00 0.00 0.02 14 8 0.00 0.00 -0.26 0.00 0.00 -0.27 0.00 0.00 -0.03 15 1 0.00 0.00 0.39 0.00 0.00 -0.43 0.00 0.00 0.53 16 1 -0.14 -0.12 0.35 -0.02 0.19 -0.13 0.30 -0.40 -0.33 17 1 0.14 0.12 0.35 0.02 -0.19 -0.13 -0.30 0.40 -0.33 4 5 6 A' A" A' Frequencies -- 171.9913 256.3383 299.4353 Red. masses -- 5.7781 6.2830 5.8231 Frc consts -- 0.1007 0.2432 0.3076 IR Inten -- 4.3849 0.0679 3.1402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.27 0.00 0.00 0.00 -0.08 0.00 -0.34 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.15 -0.08 -0.15 0.00 3 6 0.19 -0.01 0.00 0.00 0.00 0.36 -0.03 -0.07 0.00 4 6 0.18 -0.04 0.00 0.00 0.00 0.15 0.05 0.07 0.00 5 6 0.12 -0.06 0.00 0.00 0.00 -0.26 0.15 0.09 0.00 6 6 0.08 -0.01 0.00 0.00 0.00 -0.30 0.14 0.12 0.00 7 6 0.12 0.04 0.00 0.00 0.00 -0.24 0.09 0.00 0.00 8 6 0.18 0.02 0.00 0.00 0.00 0.15 -0.02 -0.04 0.00 9 1 0.21 0.06 0.00 0.00 0.00 0.21 -0.02 -0.04 0.00 10 1 0.10 0.08 0.00 0.00 0.00 -0.36 0.15 -0.12 0.00 11 17 -0.18 0.00 0.00 0.00 0.00 0.11 -0.08 0.21 0.00 12 1 0.09 -0.10 0.00 0.00 0.00 -0.38 0.16 0.10 0.00 13 1 0.20 -0.07 0.00 0.00 0.00 0.24 0.00 0.17 0.00 14 8 -0.12 -0.22 0.00 0.00 0.00 -0.13 -0.08 -0.16 0.00 15 1 -0.39 0.23 0.00 0.00 0.00 -0.25 0.23 -0.30 0.00 16 1 -0.11 0.39 0.00 0.13 0.16 -0.12 -0.05 -0.46 0.00 17 1 -0.11 0.39 0.00 -0.13 -0.16 -0.12 -0.05 -0.46 0.00 7 8 9 A' A" A' Frequencies -- 316.3045 418.7760 444.9047 Red. masses -- 7.2939 2.9012 3.6498 Frc consts -- 0.4300 0.2998 0.4257 IR Inten -- 0.5407 0.0037 4.9064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.02 -0.17 0.00 2 6 0.09 -0.14 0.00 0.00 0.00 0.02 -0.12 0.11 0.00 3 6 0.11 -0.08 0.00 0.00 0.00 0.00 0.13 0.10 0.00 4 6 0.05 -0.14 0.00 0.00 0.00 0.20 0.10 0.01 0.00 5 6 -0.19 -0.09 0.00 0.00 0.00 -0.20 -0.04 0.00 0.00 6 6 -0.27 0.09 0.00 0.00 0.00 0.01 -0.06 0.00 0.00 7 6 -0.24 0.14 0.00 0.00 0.00 0.21 0.01 0.13 0.00 8 6 0.00 0.13 0.00 0.00 0.00 -0.22 0.15 0.14 0.00 9 1 0.13 0.32 0.00 0.00 0.00 -0.48 0.19 0.20 0.00 10 1 -0.30 0.26 0.00 0.00 0.00 0.44 -0.07 0.28 0.00 11 17 0.17 0.15 0.00 0.00 0.00 0.00 0.02 -0.11 0.00 12 1 -0.32 -0.29 0.00 0.00 0.00 -0.43 -0.07 -0.05 0.00 13 1 0.10 -0.23 0.00 0.00 0.00 0.47 0.17 -0.13 0.00 14 8 0.00 -0.30 0.00 0.00 0.00 0.00 -0.17 0.04 0.00 15 1 -0.14 -0.01 0.00 0.00 0.00 -0.02 0.41 -0.09 0.00 16 1 0.03 0.09 0.00 0.02 0.02 -0.02 -0.12 -0.43 -0.01 17 1 0.03 0.09 0.00 -0.02 -0.02 -0.02 -0.12 -0.43 0.01 10 11 12 A" A' A" Frequencies -- 480.4629 524.3354 600.1711 Red. masses -- 3.1268 7.6205 2.2948 Frc consts -- 0.4253 1.2344 0.4870 IR Inten -- 6.1285 24.5682 14.5669 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.20 0.03 0.00 0.00 0.00 0.03 2 6 0.00 0.00 0.18 0.15 -0.06 0.00 0.00 0.00 0.26 3 6 0.00 0.00 0.18 -0.10 0.12 0.00 0.00 0.00 -0.13 4 6 0.00 0.00 -0.15 -0.13 0.26 0.00 0.00 0.00 -0.06 5 6 0.00 0.00 -0.02 -0.01 0.25 0.00 0.00 0.00 0.06 6 6 0.00 0.00 0.29 0.05 0.08 0.00 0.00 0.00 -0.11 7 6 0.00 0.00 -0.04 0.02 0.12 0.00 0.00 0.00 0.05 8 6 0.00 0.00 -0.12 -0.13 0.14 0.00 0.00 0.00 -0.04 9 1 0.00 0.00 -0.44 -0.16 0.08 0.00 0.00 0.00 0.19 10 1 0.00 0.00 -0.35 0.04 0.09 0.00 0.00 0.00 0.35 11 17 0.00 0.00 -0.03 -0.02 -0.19 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.31 0.09 0.41 0.00 0.00 0.00 0.37 13 1 0.00 0.00 -0.49 -0.20 0.38 0.00 0.00 0.00 0.15 14 8 0.00 0.00 -0.06 -0.01 -0.37 0.00 0.00 0.00 -0.08 15 1 0.00 0.00 -0.18 0.16 0.02 0.00 0.00 0.00 -0.28 16 1 0.18 0.15 -0.08 0.21 0.07 0.00 0.38 0.27 -0.16 17 1 -0.18 -0.15 -0.08 0.21 0.07 0.00 -0.38 -0.27 -0.16 13 14 15 A' A' A" Frequencies -- 626.7233 644.6784 747.0268 Red. masses -- 4.1686 7.1224 3.3827 Frc consts -- 0.9647 1.7441 1.1122 IR Inten -- 5.0731 1.2547 0.5823 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.13 0.00 0.01 -0.01 0.00 0.00 0.00 -0.03 2 6 -0.01 0.21 0.00 0.00 -0.03 0.00 0.00 0.00 -0.05 3 6 -0.01 0.06 0.00 0.12 -0.01 0.00 0.00 0.00 0.26 4 6 -0.09 -0.06 0.00 0.24 0.29 0.00 0.00 0.00 -0.14 5 6 -0.06 -0.07 0.00 -0.19 0.30 0.00 0.00 0.00 0.14 6 6 0.00 -0.11 0.00 -0.13 0.01 0.00 0.00 0.00 -0.25 7 6 0.03 -0.13 0.00 -0.22 -0.27 0.00 0.00 0.00 0.15 8 6 0.04 -0.11 0.00 0.21 -0.29 0.00 0.00 0.00 -0.14 9 1 -0.04 -0.24 0.00 0.28 -0.18 0.00 0.00 0.00 -0.47 10 1 0.02 -0.12 0.00 -0.29 -0.16 0.00 0.00 0.00 0.36 11 17 0.00 0.08 0.00 -0.03 -0.01 0.00 0.00 0.00 0.01 12 1 -0.04 -0.03 0.00 -0.27 0.19 0.00 0.00 0.00 0.40 13 1 -0.04 -0.15 0.00 0.29 0.17 0.00 0.00 0.00 -0.44 14 8 -0.19 -0.10 0.00 0.03 0.01 0.00 0.00 0.00 0.02 15 1 0.71 0.22 0.00 -0.04 -0.02 0.00 0.00 0.00 0.10 16 1 0.19 -0.11 -0.01 0.02 0.04 0.00 -0.17 -0.11 0.06 17 1 0.19 -0.11 0.01 0.02 0.04 0.00 0.17 0.11 0.06 16 17 18 A' A" A" Frequencies -- 772.0629 834.4770 855.8143 Red. masses -- 6.1610 1.3175 1.4163 Frc consts -- 2.1637 0.5405 0.6112 IR Inten -- 23.4131 15.3380 33.5072 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.10 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 2 6 -0.08 0.06 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 3 6 -0.01 -0.18 0.00 0.00 0.00 -0.05 0.00 0.00 0.08 4 6 0.27 -0.02 0.00 0.00 0.00 0.10 0.00 0.00 -0.02 5 6 0.28 -0.06 0.00 0.00 0.00 0.11 0.00 0.00 -0.02 6 6 0.01 0.25 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 7 6 -0.28 -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 -0.12 8 6 -0.25 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 -0.09 9 1 -0.11 0.25 0.00 0.00 0.00 0.15 0.00 0.00 0.56 10 1 -0.13 -0.30 0.00 0.00 0.00 0.20 0.00 0.00 0.77 11 17 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 1 0.11 -0.34 0.00 0.00 0.00 -0.70 0.00 0.00 0.09 13 1 0.17 0.20 0.00 0.00 0.00 -0.64 0.00 0.00 0.09 14 8 -0.10 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.35 0.14 0.00 0.00 0.00 -0.05 0.00 0.00 0.06 16 1 0.12 0.01 0.00 0.06 0.03 -0.02 -0.10 -0.06 0.03 17 1 0.12 0.01 0.00 -0.06 -0.03 -0.02 0.10 0.06 0.03 19 20 21 A' A" A" Frequencies -- 958.7253 970.2093 999.0851 Red. masses -- 2.2094 1.3740 1.3617 Frc consts -- 1.1965 0.7620 0.8008 IR Inten -- 50.7826 0.0317 0.2891 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.06 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 2 6 -0.14 -0.12 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 3 6 -0.02 -0.05 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 4 6 0.01 0.00 0.00 0.00 0.00 0.13 0.00 0.00 0.02 5 6 -0.03 0.01 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 6 6 -0.02 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 7 6 0.06 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.11 8 6 0.06 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.13 9 1 0.08 0.03 0.00 0.00 0.00 -0.08 0.00 0.00 0.77 10 1 0.00 0.17 0.00 0.00 0.00 0.08 0.00 0.00 -0.58 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 -0.01 0.00 0.00 0.00 0.66 0.00 0.00 0.08 13 1 -0.01 0.04 0.00 0.00 0.00 -0.71 0.00 0.00 -0.11 14 8 -0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 -0.44 -0.16 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 16 1 0.33 0.46 0.05 0.08 0.04 -0.02 -0.10 -0.05 0.03 17 1 0.33 0.46 -0.05 -0.08 -0.04 -0.02 0.10 0.05 0.03 22 23 24 A' A" A' Frequencies -- 1033.1100 1048.6726 1086.9456 Red. masses -- 3.4655 1.9030 3.4556 Frc consts -- 2.1792 1.2330 2.4054 IR Inten -- 27.6233 0.8024 9.4473 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.16 0.01 -0.16 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 -0.21 0.09 0.12 0.00 3 6 0.00 -0.03 0.00 0.00 0.00 0.08 0.02 0.27 0.00 4 6 0.25 0.05 0.00 0.00 0.00 -0.03 0.08 0.06 0.00 5 6 -0.20 0.04 0.00 0.00 0.00 0.00 0.12 -0.10 0.00 6 6 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 7 6 0.20 0.02 0.00 0.00 0.00 0.01 -0.13 -0.08 0.00 8 6 -0.24 0.07 0.00 0.00 0.00 -0.04 -0.09 0.05 0.00 9 1 -0.42 -0.20 0.00 0.00 0.00 0.22 -0.21 -0.12 0.00 10 1 0.34 -0.23 0.00 0.00 0.00 -0.08 -0.17 -0.05 0.00 11 17 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 -0.35 -0.21 0.00 0.00 0.00 -0.02 0.15 -0.08 0.00 13 1 0.40 -0.23 0.00 0.00 0.00 0.14 0.15 -0.05 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 -0.04 0.00 15 1 0.09 0.04 0.00 0.00 0.00 -0.33 -0.64 -0.28 0.00 16 1 -0.02 -0.04 -0.01 0.53 0.25 -0.15 0.05 0.26 0.08 17 1 -0.02 -0.04 0.01 -0.53 -0.25 -0.15 0.05 0.26 -0.08 25 26 27 A' A' A' Frequencies -- 1102.5853 1132.3506 1200.2740 Red. masses -- 2.5043 1.3406 1.1611 Frc consts -- 1.7937 1.0128 0.9856 IR Inten -- 68.8042 6.2120 19.4294 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 -0.01 0.02 0.00 0.00 0.02 0.00 2 6 0.04 0.06 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.10 0.00 -0.04 0.00 0.00 0.01 0.01 0.00 4 6 -0.04 -0.07 0.00 0.03 0.08 0.00 0.02 -0.07 0.00 5 6 -0.06 -0.02 0.00 0.04 -0.07 0.00 0.02 0.05 0.00 6 6 0.00 0.30 0.00 -0.04 -0.01 0.00 0.00 0.02 0.00 7 6 0.07 -0.01 0.00 0.02 0.07 0.00 -0.03 0.04 0.00 8 6 0.04 -0.08 0.00 0.02 -0.07 0.00 -0.02 -0.04 0.00 9 1 -0.19 -0.44 0.00 -0.23 -0.48 0.00 -0.26 -0.42 0.00 10 1 0.25 -0.32 0.00 -0.21 0.51 0.00 -0.20 0.36 0.00 11 17 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.31 -0.40 0.00 -0.16 -0.39 0.00 0.28 0.46 0.00 13 1 0.08 -0.29 0.00 -0.14 0.42 0.00 0.23 -0.48 0.00 14 8 -0.01 -0.01 0.00 0.02 -0.01 0.00 0.00 0.01 0.00 15 1 -0.28 -0.12 0.00 0.10 0.04 0.00 0.04 0.02 0.00 16 1 0.02 0.10 0.03 -0.02 -0.05 -0.01 0.01 -0.02 -0.01 17 1 0.02 0.10 -0.03 -0.02 -0.05 0.01 0.01 -0.02 0.01 28 29 30 A' A' A' Frequencies -- 1274.5586 1317.7017 1331.0833 Red. masses -- 3.6608 5.1712 1.4831 Frc consts -- 3.5039 5.2902 1.5483 IR Inten -- 194.6908 6.1556 7.2827 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 2 6 0.15 0.31 0.00 -0.02 -0.05 0.00 -0.02 -0.03 0.00 3 6 0.05 -0.28 0.00 0.23 0.01 0.00 0.16 0.00 0.00 4 6 0.01 -0.04 0.00 -0.14 0.17 0.00 -0.02 0.01 0.00 5 6 -0.07 0.06 0.00 -0.15 -0.13 0.00 -0.04 -0.07 0.00 6 6 0.02 0.00 0.00 0.38 0.00 0.00 -0.03 0.00 0.00 7 6 0.04 0.07 0.00 -0.14 0.14 0.00 -0.04 0.07 0.00 8 6 -0.05 -0.07 0.00 -0.14 -0.18 0.00 -0.01 0.01 0.00 9 1 0.01 0.02 0.00 0.17 0.32 0.00 -0.25 -0.39 0.00 10 1 -0.10 0.35 0.00 -0.22 0.29 0.00 0.24 -0.46 0.00 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.07 0.30 0.00 -0.24 -0.27 0.00 0.24 0.38 0.00 13 1 -0.18 0.31 0.00 0.17 -0.43 0.00 -0.24 0.43 0.00 14 8 -0.06 -0.01 0.00 -0.01 0.03 0.00 -0.01 0.02 0.00 15 1 -0.50 -0.20 0.00 0.06 0.01 0.00 0.11 0.01 0.00 16 1 -0.15 0.10 0.15 0.04 0.02 -0.03 0.05 0.05 -0.02 17 1 -0.15 0.10 -0.15 0.04 0.02 0.03 0.05 0.05 0.02 31 32 33 A' A' A' Frequencies -- 1388.2813 1431.3812 1469.5558 Red. masses -- 1.3230 2.8425 1.0577 Frc consts -- 1.5024 3.4313 1.3458 IR Inten -- 38.7566 31.2730 13.0642 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.08 0.00 -0.03 -0.02 0.00 0.01 -0.05 0.00 2 6 -0.03 -0.04 0.00 0.02 0.05 0.00 -0.02 -0.01 0.00 3 6 0.00 0.01 0.00 -0.16 -0.01 0.00 -0.01 0.01 0.00 4 6 0.00 0.03 0.00 0.05 0.16 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.01 -0.17 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 -0.13 0.02 0.00 0.00 0.00 0.00 7 6 -0.01 0.03 0.00 0.04 0.16 0.00 0.00 0.00 0.00 8 6 0.01 -0.01 0.00 0.02 -0.18 0.00 0.00 0.00 0.00 9 1 0.00 -0.02 0.00 0.33 0.28 0.00 0.01 0.01 0.00 10 1 0.06 -0.11 0.00 0.30 -0.27 0.00 -0.01 0.01 0.00 11 17 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.05 0.05 0.00 0.36 0.35 0.00 0.00 0.01 0.00 13 1 0.02 -0.01 0.00 0.31 -0.31 0.00 0.01 -0.02 0.00 14 8 0.00 0.00 0.00 0.02 -0.02 0.00 0.03 -0.01 0.00 15 1 -0.49 -0.05 0.00 0.08 0.01 0.00 0.45 0.05 0.00 16 1 -0.43 -0.33 0.24 0.09 0.07 -0.06 -0.36 0.37 0.36 17 1 -0.43 -0.33 -0.24 0.09 0.07 0.06 -0.36 0.37 -0.36 34 35 36 A" A' A' Frequencies -- 1479.7604 1521.3859 1602.1596 Red. masses -- 1.0468 2.2476 6.6673 Frc consts -- 1.3505 3.0651 10.0836 IR Inten -- 11.0094 13.5065 19.0548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 -0.02 0.00 -0.04 0.00 0.04 -0.06 0.00 3 6 0.00 0.00 0.00 0.02 0.13 0.00 0.35 0.00 0.00 4 6 0.00 0.00 0.00 0.08 -0.07 0.00 -0.22 0.10 0.00 5 6 0.00 0.00 0.00 -0.10 -0.11 0.00 0.25 0.13 0.00 6 6 0.00 0.00 0.00 -0.01 0.13 0.00 -0.36 -0.02 0.00 7 6 0.00 0.00 0.00 0.11 -0.13 0.00 0.20 -0.05 0.00 8 6 0.00 0.00 0.00 -0.11 -0.06 0.00 -0.22 -0.14 0.00 9 1 0.00 0.00 0.00 0.17 0.40 0.00 0.07 0.32 0.00 10 1 0.00 0.00 0.00 -0.20 0.47 0.00 0.07 0.24 0.00 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.22 0.42 0.00 -0.05 -0.39 0.00 13 1 0.00 0.00 -0.01 -0.16 0.43 0.00 0.02 -0.39 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.05 0.00 15 1 0.00 0.00 0.72 -0.01 0.00 0.00 0.04 0.00 0.00 16 1 0.07 0.48 0.06 0.00 -0.04 -0.01 -0.04 0.03 0.04 17 1 -0.07 -0.48 0.06 0.00 -0.04 0.01 -0.04 0.03 -0.04 37 38 39 A' A' A' Frequencies -- 1625.0490 1738.6689 3032.8342 Red. masses -- 5.4506 10.6065 1.0379 Frc consts -- 8.4806 18.8911 5.6245 IR Inten -- 117.1495 210.1610 2.7991 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.04 0.01 0.00 -0.05 -0.01 0.00 2 6 -0.05 0.04 0.00 0.65 -0.34 0.00 0.00 0.00 0.00 3 6 0.04 -0.21 0.00 -0.12 -0.03 0.00 0.00 0.00 0.00 4 6 -0.10 0.31 0.00 0.02 0.06 0.00 0.00 0.00 0.00 5 6 -0.04 -0.24 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 6 6 -0.03 0.13 0.00 0.03 0.02 0.00 0.00 0.00 0.00 7 6 0.07 -0.28 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 8 6 0.07 0.29 0.00 0.07 0.05 0.00 0.00 0.00 0.00 9 1 -0.31 -0.28 0.00 -0.02 -0.12 0.00 0.00 0.00 0.00 10 1 -0.23 0.25 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.23 0.17 0.00 0.03 0.05 0.00 0.00 0.00 0.00 13 1 0.26 -0.39 0.00 0.07 -0.04 0.00 -0.02 -0.01 0.00 14 8 0.02 -0.01 0.00 -0.41 0.23 0.00 0.00 0.00 0.00 15 1 -0.03 -0.01 0.00 0.29 0.06 0.00 -0.08 0.37 0.00 16 1 0.02 0.01 -0.01 -0.18 0.02 0.11 0.35 -0.16 0.53 17 1 0.02 0.01 0.01 -0.18 0.02 -0.11 0.35 -0.16 -0.53 40 41 42 A" A' A' Frequencies -- 3087.2460 3141.9819 3188.5080 Red. masses -- 1.0991 1.1008 1.0879 Frc consts -- 6.1723 6.4025 6.5163 IR Inten -- 6.4797 10.6037 2.6043 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 -0.04 0.08 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.11 -0.07 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 -0.06 0.00 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.46 -0.28 0.00 13 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.73 -0.37 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.02 0.17 -0.91 0.00 0.00 0.01 0.00 16 1 -0.39 0.17 -0.56 0.13 -0.05 0.21 -0.01 0.00 -0.01 17 1 0.39 -0.17 -0.56 0.13 -0.05 -0.21 -0.01 0.00 0.01 43 44 45 A' A' A' Frequencies -- 3191.9616 3203.1509 3204.6303 Red. masses -- 1.0882 1.0939 1.0949 Frc consts -- 6.5325 6.6127 6.6249 IR Inten -- 0.3195 3.1107 1.4671 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 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.03 0.02 0.00 0.03 0.02 0.00 5 6 0.01 0.00 0.00 0.05 -0.03 0.00 0.04 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.05 0.03 0.00 0.03 0.02 0.00 -0.04 -0.02 0.00 8 6 -0.05 0.03 0.00 0.03 -0.02 0.00 -0.04 0.03 0.00 9 1 0.59 -0.37 0.00 -0.37 0.23 0.00 0.46 -0.29 0.00 10 1 -0.60 -0.32 0.00 -0.39 -0.21 0.00 0.49 0.27 0.00 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.06 0.00 -0.55 0.35 0.00 -0.44 0.28 0.00 13 1 0.14 0.07 0.00 -0.38 -0.20 0.00 -0.30 -0.16 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 17 and mass 34.96885 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 154.01854 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 487.799723267.033343743.65281 X 0.04214 0.99911 0.00000 Y 0.99911 -0.04214 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17756 0.02651 0.02314 Rotational constants (GHZ): 3.69976 0.55241 0.48208 Zero-point vibrational energy 335200.0 (Joules/Mol) 80.11473 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.52 123.84 203.71 247.46 368.81 (Kelvin) 430.82 455.09 602.52 640.12 691.28 754.40 863.51 901.71 927.55 1074.80 1110.82 1200.62 1231.32 1379.39 1395.91 1437.46 1486.41 1508.80 1563.87 1586.37 1629.20 1726.92 1833.80 1895.88 1915.13 1997.42 2059.44 2114.36 2129.04 2188.93 2305.15 2338.08 2501.55 4363.57 4441.85 4520.61 4587.55 4592.52 4608.61 4610.74 Zero-point correction= 0.127671 (Hartree/Particle) Thermal correction to Energy= 0.136753 Thermal correction to Enthalpy= 0.137697 Thermal correction to Gibbs Free Energy= 0.092550 Sum of electronic and zero-point Energies= -844.509051 Sum of electronic and thermal Energies= -844.499969 Sum of electronic and thermal Enthalpies= -844.499025 Sum of electronic and thermal Free Energies= -844.544172 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.814 33.504 95.021 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.005 Rotational 0.889 2.981 30.168 Vibrational 84.036 27.542 23.848 Vibration 1 0.596 1.974 4.522 Vibration 2 0.601 1.959 3.747 Vibration 3 0.615 1.912 2.782 Vibration 4 0.626 1.877 2.414 Vibration 5 0.666 1.752 1.687 Vibration 6 0.692 1.675 1.420 Vibration 7 0.703 1.642 1.329 Vibration 8 0.782 1.429 0.896 Vibration 9 0.804 1.372 0.811 Vibration 10 0.837 1.293 0.709 Vibration 11 0.879 1.196 0.600 Vibration 12 0.958 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.269291D-42 -42.569779 -98.020538 Total V=0 0.142776D+17 16.154655 37.197469 Vib (Bot) 0.409935D-56 -56.387285 -129.836523 Vib (Bot) 1 0.355822D+01 0.551233 1.269260 Vib (Bot) 2 0.239024D+01 0.378441 0.871392 Vib (Bot) 3 0.143552D+01 0.157009 0.361527 Vib (Bot) 4 0.117096D+01 0.068541 0.157821 Vib (Bot) 5 0.759073D+00 -0.119717 -0.275658 Vib (Bot) 6 0.635320D+00 -0.197008 -0.453627 Vib (Bot) 7 0.595616D+00 -0.225034 -0.518160 Vib (Bot) 8 0.419684D+00 -0.377078 -0.868254 Vib (Bot) 9 0.387037D+00 -0.412248 -0.949236 Vib (Bot) 10 0.347957D+00 -0.458475 -1.055678 Vib (Bot) 11 0.306619D+00 -0.513401 -1.182149 Vib (Bot) 12 0.248752D+00 -0.604234 -1.391301 Vib (V=0) 0.217345D+03 2.337149 5.381484 Vib (V=0) 1 0.409318D+01 0.612060 1.409321 Vib (V=0) 2 0.294197D+01 0.468638 1.079080 Vib (V=0) 3 0.202010D+01 0.305374 0.703149 Vib (V=0) 4 0.177324D+01 0.248767 0.572808 Vib (V=0) 5 0.140895D+01 0.148896 0.342845 Vib (V=0) 6 0.130847D+01 0.116765 0.268862 Vib (V=0) 7 0.127766D+01 0.106416 0.245032 Vib (V=0) 8 0.115279D+01 0.061750 0.142185 Vib (V=0) 9 0.113230D+01 0.053960 0.124247 Vib (V=0) 10 0.110916D+01 0.044994 0.103601 Vib (V=0) 11 0.108653D+01 0.036041 0.082987 Vib (V=0) 12 0.105846D+01 0.024674 0.056815 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.751302D+08 7.875815 18.134734 Rotational 0.874363D+06 5.941692 13.681251 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067164 0.000000000 -0.000035089 2 6 -0.000489732 0.000000000 0.000108003 3 6 0.000209899 0.000000000 0.000089807 4 6 -0.000093949 0.000000000 -0.000016868 5 6 0.000050681 0.000000000 0.000078237 6 6 0.000043707 0.000000000 -0.000038276 7 6 0.000014616 0.000000000 0.000002251 8 6 -0.000045890 0.000000000 -0.000092005 9 1 0.000013052 0.000000000 0.000053052 10 1 -0.000018291 0.000000000 0.000019381 11 17 -0.000002781 0.000000000 0.000007284 12 1 -0.000003690 0.000000000 -0.000045645 13 1 0.000019593 0.000000000 -0.000019350 14 8 0.000264868 0.000000000 -0.000126075 15 1 -0.000036679 0.000000000 0.000001519 16 1 0.000003716 0.000006942 0.000006887 17 1 0.000003716 -0.000006942 0.000006887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489732 RMS 0.000092414 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000294528 RMS 0.000044394 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 --- 0.00122 0.00406 0.01511 0.01722 0.01760 Eigenvalues --- 0.02120 0.02256 0.02561 0.02716 0.02847 Eigenvalues --- 0.03282 0.03506 0.05496 0.05536 0.11024 Eigenvalues --- 0.11333 0.11706 0.12023 0.12499 0.13043 Eigenvalues --- 0.13081 0.16098 0.17732 0.19220 0.19544 Eigenvalues --- 0.20167 0.21487 0.25017 0.25686 0.28657 Eigenvalues --- 0.31503 0.33064 0.33222 0.34251 0.34926 Eigenvalues --- 0.35990 0.36193 0.36405 0.36663 0.41283 Eigenvalues --- 0.41728 0.45450 0.45913 0.50535 0.80939 Angle between quadratic step and forces= 34.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028503 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.57D-10 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86328 0.00003 0.00000 0.00017 0.00017 2.86345 R2 2.05533 0.00003 0.00000 0.00010 0.00010 2.05543 R3 2.06585 0.00001 0.00000 0.00000 0.00000 2.06585 R4 2.06585 0.00001 0.00000 0.00000 0.00000 2.06585 R5 2.83083 0.00018 0.00000 0.00087 0.00087 2.83171 R6 2.29751 -0.00029 0.00000 -0.00051 -0.00051 2.29700 R7 2.64076 -0.00002 0.00000 -0.00012 -0.00012 2.64064 R8 2.64407 -0.00003 0.00000 -0.00013 -0.00013 2.64393 R9 2.62503 0.00006 0.00000 0.00020 0.00020 2.62524 R10 2.04490 0.00002 0.00000 0.00004 0.00004 2.04494 R11 2.62340 -0.00001 0.00000 -0.00007 -0.00007 2.62333 R12 2.04405 0.00002 0.00000 0.00005 0.00005 2.04410 R13 2.62922 0.00003 0.00000 0.00008 0.00008 2.62930 R14 3.31231 0.00000 0.00000 0.00000 0.00000 3.31230 R15 2.61714 0.00002 0.00000 0.00008 0.00008 2.61721 R16 2.04434 0.00002 0.00000 0.00006 0.00006 2.04440 R17 2.04533 0.00001 0.00000 0.00004 0.00004 2.04537 A1 1.89697 -0.00001 0.00000 0.00004 0.00004 1.89701 A2 1.93704 -0.00001 0.00000 -0.00014 -0.00014 1.93690 A3 1.93704 -0.00001 0.00000 -0.00014 -0.00014 1.93690 A4 1.90869 0.00001 0.00000 0.00008 0.00008 1.90876 A5 1.90869 0.00001 0.00000 0.00008 0.00008 1.90876 A6 1.87516 0.00001 0.00000 0.00009 0.00009 1.87525 A7 2.07744 -0.00009 0.00000 -0.00054 -0.00054 2.07690 A8 2.10376 0.00007 0.00000 0.00049 0.00049 2.10425 A9 2.10198 0.00002 0.00000 0.00005 0.00005 2.10203 A10 2.14211 -0.00001 0.00000 0.00006 0.00006 2.14217 A11 2.06839 0.00000 0.00000 -0.00008 -0.00008 2.06831 A12 2.07269 0.00001 0.00000 0.00002 0.00002 2.07270 A13 2.11049 0.00001 0.00000 0.00002 0.00002 2.11051 A14 2.10292 0.00002 0.00000 0.00023 0.00023 2.10315 A15 2.06978 -0.00002 0.00000 -0.00025 -0.00025 2.06952 A16 2.07738 0.00000 0.00000 0.00002 0.00002 2.07740 A17 2.10951 -0.00004 0.00000 -0.00037 -0.00037 2.10914 A18 2.09629 0.00004 0.00000 0.00035 0.00035 2.09664 A19 2.11646 -0.00002 0.00000 -0.00012 -0.00012 2.11633 A20 2.08308 0.00003 0.00000 0.00020 0.00020 2.08328 A21 2.08365 -0.00001 0.00000 -0.00007 -0.00007 2.08357 A22 2.07799 0.00002 0.00000 0.00009 0.00009 2.07808 A23 2.09478 0.00002 0.00000 0.00015 0.00015 2.09493 A24 2.11042 -0.00003 0.00000 -0.00024 -0.00024 2.11018 A25 2.11136 0.00000 0.00000 -0.00002 -0.00002 2.11134 A26 2.06670 0.00005 0.00000 0.00049 0.00049 2.06718 A27 2.10513 -0.00005 0.00000 -0.00046 -0.00046 2.10466 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 -1.04195 0.00000 0.00000 0.00004 0.00004 -1.04191 D4 2.09965 0.00000 0.00000 0.00004 0.00004 2.09968 D5 1.04195 0.00000 0.00000 -0.00004 -0.00004 1.04191 D6 -2.09965 0.00000 0.00000 -0.00004 -0.00004 -2.09968 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.001057 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-2.670577D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5152 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0876 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.498 -DE/DX = 0.0002 ! ! R6 R(2,14) 1.2158 -DE/DX = -0.0003 ! ! R7 R(3,4) 1.3974 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3992 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3891 -DE/DX = 0.0001 ! ! R10 R(4,13) 1.0821 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3882 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0817 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3913 -DE/DX = 0.0 ! ! R14 R(6,11) 1.7528 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3849 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0818 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0823 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.6884 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.984 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.984 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.3596 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.3596 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.4388 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.0288 -DE/DX = -0.0001 ! ! A8 A(1,2,14) 120.5365 -DE/DX = 0.0001 ! ! A9 A(3,2,14) 120.4347 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.7336 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.5102 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.7562 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.9222 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.4883 -DE/DX = 0.0 ! ! A15 A(5,4,13) 118.5895 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.0254 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.866 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.1086 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.2641 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.3517 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.3842 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.06 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0219 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.9181 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.9721 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.413 -DE/DX = 0.0001 ! ! A27 A(7,8,9) 120.6149 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -59.6992 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.3008 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.6992 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.3008 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C8H7Cl1O1\BESSELMAN\19- May-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C8H7OCl 4'-chloroacetophenone\\0,1\C,0.0054538257,0., 0.0037366414\C,0.0029488238,0.,1.5189176141\C,1.3115715278,0.,2.247992 3554\C,2.5437887706,0.,1.5888651316\C,3.7352991047,0.,2.3029558535\C,3 .6890403906,0.,3.6904304071\C,2.4763593575,0.,4.372475011\C,1.29659384 07,0.,3.6470911558\H,0.3391729318,0.,4.1518738481\H,2.4637592119,0.,5. 4542219393\Cl,5.1873479864,0.,4.6000290005\H,4.6885822387,0.,1.7918296 122\H,2.5880738118,0.,0.507657579\O,-1.0452360073,0.,2.1349114938\H,-1 .0242569079,0.,-0.3464665042\H,0.5210838077,0.8812603972,-0.3868951886 \H,0.5210838077,-0.8812603972,-0.3868951886\\Version=EM64L-G09RevD.01\ 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File lengths (MBytes): RWF= 162 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Fri May 19 15:38:43 2017.