Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/163642/Gau-439068.inp" -scrdir="/scratch/webmo-1704971/163642/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 439069. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Sep-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 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=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- C8H8ONBr para-bromoacetanilide C1 --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 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 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 Br 7 B11 8 A10 9 D9 0 H 6 B12 7 A11 8 D10 0 H 5 B13 4 A12 9 D11 0 H 3 B14 4 A13 5 D12 0 O 2 B15 1 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.51889 B2 1.37826 B3 1.40838 B4 1.39782 B5 1.39125 B6 1.38592 B7 1.38794 B8 1.39961 B9 1.08509 B10 1.08148 B11 1.91806 B12 1.08172 B13 1.07809 B14 1.00866 B15 1.21619 B16 1.10098 B17 1.11302 B18 1.10943 A1 113.72308 A2 129.35404 A3 123.55474 A4 119.82323 A5 120.30201 A6 120.55012 A7 119.06513 A8 119.88724 A9 120.14032 A10 119.59007 A11 120.27404 A12 119.73861 A13 114.86827 A14 122.52104 A15 108.11268 A16 109.84422 A17 111.57058 D1 178.69293 D2 1.00826 D3 179.6898 D4 -0.00361 D5 0.16365 D6 -0.15269 D7 -179.88863 D8 -179.99711 D9 179.8385 D10 -179.95373 D11 -179.9957 D12 -179.6145 D13 179.30784 D14 169.75161 D15 -71.35674 D16 48.7196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5189 estimate D2E/DX2 ! ! R2 R(1,17) 1.101 estimate D2E/DX2 ! ! R3 R(1,18) 1.113 estimate D2E/DX2 ! ! R4 R(1,19) 1.1094 estimate D2E/DX2 ! ! R5 R(2,3) 1.3783 estimate D2E/DX2 ! ! R6 R(2,16) 1.2162 estimate D2E/DX2 ! ! R7 R(3,4) 1.4084 estimate D2E/DX2 ! ! R8 R(3,15) 1.0087 estimate D2E/DX2 ! ! R9 R(4,5) 1.3978 estimate D2E/DX2 ! ! R10 R(4,9) 1.3996 estimate D2E/DX2 ! ! R11 R(5,6) 1.3912 estimate D2E/DX2 ! ! R12 R(5,14) 1.0781 estimate D2E/DX2 ! ! R13 R(6,7) 1.3859 estimate D2E/DX2 ! ! R14 R(6,13) 1.0817 estimate D2E/DX2 ! ! R15 R(7,8) 1.3879 estimate D2E/DX2 ! ! R16 R(7,12) 1.9181 estimate D2E/DX2 ! ! R17 R(8,9) 1.3865 estimate D2E/DX2 ! ! R18 R(8,11) 1.0815 estimate D2E/DX2 ! ! R19 R(9,10) 1.0851 estimate D2E/DX2 ! ! A1 A(2,1,17) 108.1127 estimate D2E/DX2 ! ! A2 A(2,1,18) 109.8442 estimate D2E/DX2 ! ! A3 A(2,1,19) 111.5706 estimate D2E/DX2 ! ! A4 A(17,1,18) 109.051 estimate D2E/DX2 ! ! A5 A(17,1,19) 109.9597 estimate D2E/DX2 ! ! A6 A(18,1,19) 108.275 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.7231 estimate D2E/DX2 ! ! A8 A(1,2,16) 122.521 estimate D2E/DX2 ! ! A9 A(3,2,16) 123.752 estimate D2E/DX2 ! ! A10 A(2,3,4) 129.354 estimate D2E/DX2 ! ! A11 A(2,3,15) 115.775 estimate D2E/DX2 ! ! A12 A(4,3,15) 114.8683 estimate D2E/DX2 ! ! A13 A(3,4,5) 123.5547 estimate D2E/DX2 ! ! A14 A(3,4,9) 117.38 estimate D2E/DX2 ! ! A15 A(5,4,9) 119.0651 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.8232 estimate D2E/DX2 ! ! A17 A(4,5,14) 119.7386 estimate D2E/DX2 ! ! A18 A(6,5,14) 120.438 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.302 estimate D2E/DX2 ! ! A20 A(5,6,13) 119.4238 estimate D2E/DX2 ! ! A21 A(7,6,13) 120.274 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.5501 estimate D2E/DX2 ! ! A23 A(6,7,12) 119.8598 estimate D2E/DX2 ! ! A24 A(8,7,12) 119.5901 estimate D2E/DX2 ! ! A25 A(7,8,9) 119.2405 estimate D2E/DX2 ! ! A26 A(7,8,11) 120.6192 estimate D2E/DX2 ! ! A27 A(9,8,11) 120.1403 estimate D2E/DX2 ! ! A28 A(4,9,8) 121.0186 estimate D2E/DX2 ! ! A29 A(4,9,10) 119.8872 estimate D2E/DX2 ! ! A30 A(8,9,10) 119.0941 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 169.7516 estimate D2E/DX2 ! ! D2 D(17,1,2,16) -10.9406 estimate D2E/DX2 ! ! D3 D(18,1,2,3) -71.3567 estimate D2E/DX2 ! ! D4 D(18,1,2,16) 107.9511 estimate D2E/DX2 ! ! D5 D(19,1,2,3) 48.7196 estimate D2E/DX2 ! ! D6 D(19,1,2,16) -131.9726 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 178.6929 estimate D2E/DX2 ! ! D8 D(1,2,3,15) -0.6796 estimate D2E/DX2 ! ! D9 D(16,2,3,4) -0.6051 estimate D2E/DX2 ! ! D10 D(16,2,3,15) -179.9777 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 1.0083 estimate D2E/DX2 ! ! D12 D(2,3,4,9) -179.1468 estimate D2E/DX2 ! ! D13 D(15,3,4,5) -179.6145 estimate D2E/DX2 ! ! D14 D(15,3,4,9) 0.2305 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 179.6898 estimate D2E/DX2 ! ! D16 D(3,4,5,14) -0.1532 estimate D2E/DX2 ! ! D17 D(9,4,5,6) -0.1527 estimate D2E/DX2 ! ! D18 D(9,4,5,14) -179.9957 estimate D2E/DX2 ! ! D19 D(3,4,9,8) -179.6978 estimate D2E/DX2 ! ! D20 D(3,4,9,10) 0.2592 estimate D2E/DX2 ! ! D21 D(5,4,9,8) 0.1543 estimate D2E/DX2 ! ! D22 D(5,4,9,10) -179.8886 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -0.0036 estimate D2E/DX2 ! ! D24 D(4,5,6,13) -179.8872 estimate D2E/DX2 ! ! D25 D(14,5,6,7) 179.8383 estimate D2E/DX2 ! ! D26 D(14,5,6,13) -0.0453 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.1636 estimate D2E/DX2 ! ! D28 D(5,6,7,12) -179.837 estimate D2E/DX2 ! ! D29 D(13,6,7,8) -179.9537 estimate D2E/DX2 ! ! D30 D(13,6,7,12) 0.0456 estimate D2E/DX2 ! ! D31 D(6,7,8,9) -0.1622 estimate D2E/DX2 ! ! D32 D(6,7,8,11) 179.8372 estimate D2E/DX2 ! ! D33 D(12,7,8,9) 179.8385 estimate D2E/DX2 ! ! D34 D(12,7,8,11) -0.1621 estimate D2E/DX2 ! ! D35 D(7,8,9,4) 0.0023 estimate D2E/DX2 ! ! D36 D(7,8,9,10) -179.9551 estimate D2E/DX2 ! ! D37 D(11,8,9,4) -179.9971 estimate D2E/DX2 ! ! D38 D(11,8,9,10) 0.0455 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 97 maximum allowed number of steps= 114. 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 1.518891 3 7 0 1.261798 0.000000 2.073388 4 6 0 1.641388 0.024841 3.429427 5 6 0 0.727886 0.034823 4.487402 6 6 0 1.189290 0.053060 5.799783 7 6 0 2.550042 0.061293 6.062557 8 6 0 3.469392 0.054899 5.022788 9 6 0 3.011683 0.036721 3.714142 10 1 0 3.732508 0.031015 2.903100 11 1 0 4.531471 0.063956 5.226531 12 35 0 3.172195 0.081714 7.876796 13 1 0 0.476685 0.058847 6.613584 14 1 0 -0.330128 0.025766 4.280514 15 1 0 2.028742 -0.010774 1.418349 16 8 0 -1.025406 0.012388 2.172724 17 1 0 -1.029733 -0.186176 -0.342282 18 1 0 0.334678 0.991996 -0.377832 19 1 0 0.680682 -0.775339 -0.407880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518891 0.000000 3 N 2.427153 1.378260 0.000000 4 C 3.802071 2.518912 1.408385 0.000000 5 C 4.546186 3.056646 2.472597 1.397818 0.000000 6 C 5.920702 4.443339 3.727478 2.413250 1.391248 7 C 6.577315 5.210698 4.192469 2.785741 2.408748 8 C 6.104760 4.931226 3.684487 2.425139 2.793367 9 C 4.781887 3.727025 2.399067 1.399612 2.411154 10 H 4.728697 3.981032 2.606490 2.156349 3.396731 11 H 6.917728 5.855333 4.542815 3.403483 3.874845 12 Br 8.491961 7.105804 6.110305 4.703795 4.179095 13 H 6.631002 5.117283 4.607954 3.390655 2.141105 14 H 4.293303 2.781404 2.721452 2.147376 1.078090 15 H 2.475404 2.031261 1.008660 2.048352 3.333675 16 O 2.402569 1.216186 2.289394 2.948092 2.903837 17 H 1.100985 2.135176 3.334852 4.626576 5.144308 18 H 1.113024 2.166477 2.802157 4.139819 4.974062 19 H 1.109434 2.185618 2.663745 4.035861 4.962094 6 7 8 9 10 6 C 0.000000 7 C 1.385917 0.000000 8 C 2.408857 1.387936 0.000000 9 C 2.769708 2.393484 1.386499 0.000000 10 H 3.854766 3.373620 2.136089 1.085085 0.000000 11 H 3.391005 2.150583 1.081483 2.144252 2.457185 12 Br 2.871709 1.918060 2.869565 4.165990 5.005414 13 H 1.081716 2.145331 3.389239 3.851424 4.936481 14 H 2.148850 3.387081 3.871457 3.389484 4.289792 15 H 4.461583 4.673929 3.882237 2.497818 2.260321 16 O 4.249952 5.283656 5.322395 4.321418 4.813683 17 H 6.535002 7.341525 7.006013 5.730384 5.767028 18 H 6.306734 6.874057 6.314371 4.982285 4.820088 19 H 6.283312 6.786827 6.161035 4.804590 4.574543 11 12 13 14 15 11 H 0.000000 12 Br 2.978565 0.000000 13 H 4.285468 2.976911 0.000000 14 H 4.952935 5.020223 2.468858 0.000000 15 H 4.557575 6.559540 5.422563 3.709123 0.000000 16 O 6.340922 7.082450 4.688249 2.219543 3.146020 17 H 7.874087 9.234782 7.121334 4.680235 3.533392 18 H 7.062806 8.776046 7.054844 4.803722 2.664896 19 H 6.876016 8.693563 7.073785 4.862566 2.395191 16 17 18 19 16 O 0.000000 17 H 2.522835 0.000000 18 H 3.052014 1.803045 0.000000 19 H 3.192298 1.810230 1.801137 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.121974 0.360532 0.009896 2 6 0 -3.749047 -0.288967 -0.005950 3 7 0 -2.708277 0.614537 -0.014994 4 6 0 -1.319973 0.377757 -0.005282 5 6 0 -0.754186 -0.900436 -0.003978 6 6 0 0.629571 -1.044577 -0.000626 7 6 0 1.449051 0.073105 0.001350 8 6 0 0.902259 1.348793 0.003429 9 6 0 -0.476540 1.494675 0.000087 10 1 0 -0.901470 2.493096 0.000980 11 1 0 1.540676 2.221726 0.007617 12 35 0 3.355199 -0.140330 0.001236 13 1 0 1.060510 -2.036747 -0.001488 14 1 0 -1.393707 -1.768351 -0.008143 15 1 0 -2.972528 1.587950 -0.020915 16 8 0 -3.596390 -1.495506 0.002265 17 1 0 -5.873650 -0.423545 -0.170039 18 1 0 -5.309934 0.822523 1.004912 19 1 0 -5.207759 1.151904 -0.762901 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5291518 0.2734937 0.2542422 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 785.5783844942 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 371 RedAO= T EigKep= 1.41D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3013.93978277 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0016 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.81855 -62.47275 -56.29259 -56.28868 -56.28861 Alpha occ. eigenvalues -- -19.10810 -14.37115 -10.29467 -10.23904 -10.23359 Alpha occ. eigenvalues -- -10.19661 -10.19602 -10.19573 -10.19253 -10.18514 Alpha occ. eigenvalues -- -8.69121 -6.52226 -6.50973 -6.50956 -2.63264 Alpha occ. eigenvalues -- -2.62894 -2.62887 -2.61885 -2.61883 -1.06163 Alpha occ. eigenvalues -- -0.96330 -0.88246 -0.81311 -0.77226 -0.76644 Alpha occ. eigenvalues -- -0.72450 -0.65154 -0.62973 -0.58983 -0.55970 Alpha occ. eigenvalues -- -0.50225 -0.48791 -0.47274 -0.47218 -0.45944 Alpha occ. eigenvalues -- -0.44362 -0.42646 -0.41812 -0.41705 -0.38608 Alpha occ. eigenvalues -- -0.37700 -0.37357 -0.34432 -0.29729 -0.29438 Alpha occ. eigenvalues -- -0.27660 -0.27461 -0.23370 Alpha virt. eigenvalues -- -0.03759 -0.03339 -0.02296 -0.01241 0.00535 Alpha virt. eigenvalues -- 0.01038 0.01437 0.02916 0.03759 0.04224 Alpha virt. eigenvalues -- 0.04331 0.05090 0.05130 0.05957 0.06979 Alpha virt. eigenvalues -- 0.07063 0.07996 0.08181 0.08634 0.09548 Alpha virt. eigenvalues -- 0.10856 0.11363 0.11506 0.11719 0.13044 Alpha virt. eigenvalues -- 0.13253 0.13688 0.14077 0.14803 0.15362 Alpha virt. eigenvalues -- 0.16046 0.16534 0.17022 0.17084 0.17743 Alpha virt. eigenvalues -- 0.18448 0.19329 0.19600 0.20651 0.20874 Alpha virt. eigenvalues -- 0.21132 0.22110 0.22138 0.22762 0.23226 Alpha virt. eigenvalues -- 0.23841 0.24445 0.24761 0.25406 0.26529 Alpha virt. eigenvalues -- 0.27133 0.28485 0.28583 0.28654 0.29047 Alpha virt. eigenvalues -- 0.29423 0.30717 0.31437 0.33809 0.33943 Alpha virt. eigenvalues -- 0.34547 0.35735 0.35844 0.36182 0.38517 Alpha virt. eigenvalues -- 0.40103 0.40949 0.41636 0.42411 0.42901 Alpha virt. eigenvalues -- 0.44364 0.45466 0.47859 0.48896 0.49536 Alpha virt. eigenvalues -- 0.50955 0.51256 0.51597 0.52002 0.52177 Alpha virt. eigenvalues -- 0.53394 0.54972 0.55795 0.56006 0.57559 Alpha virt. eigenvalues -- 0.58901 0.59366 0.59580 0.60179 0.61952 Alpha virt. eigenvalues -- 0.62123 0.63035 0.63828 0.64980 0.65469 Alpha virt. eigenvalues -- 0.65595 0.67988 0.68318 0.68816 0.69361 Alpha virt. eigenvalues -- 0.70111 0.72035 0.73676 0.75027 0.75948 Alpha virt. eigenvalues -- 0.76291 0.76816 0.77573 0.78933 0.79325 Alpha virt. eigenvalues -- 0.81425 0.81781 0.82883 0.83395 0.83652 Alpha virt. eigenvalues -- 0.85199 0.86602 0.88004 0.89241 0.90125 Alpha virt. eigenvalues -- 0.91981 0.92833 0.95999 0.98913 1.00553 Alpha virt. eigenvalues -- 1.01522 1.04211 1.04878 1.08573 1.09469 Alpha virt. eigenvalues -- 1.11046 1.12115 1.13500 1.13638 1.13774 Alpha virt. eigenvalues -- 1.14458 1.18616 1.20904 1.21784 1.22660 Alpha virt. eigenvalues -- 1.23024 1.26791 1.27783 1.28442 1.30112 Alpha virt. eigenvalues -- 1.30538 1.31207 1.33853 1.34868 1.35563 Alpha virt. eigenvalues -- 1.37934 1.40430 1.42339 1.44896 1.47480 Alpha virt. eigenvalues -- 1.50681 1.51562 1.53279 1.54055 1.55599 Alpha virt. eigenvalues -- 1.60620 1.61020 1.61820 1.65259 1.70579 Alpha virt. eigenvalues -- 1.72682 1.74119 1.76287 1.76686 1.77570 Alpha virt. eigenvalues -- 1.79386 1.82772 1.82788 1.87088 1.87824 Alpha virt. eigenvalues -- 1.88757 1.91286 1.93041 1.96061 1.97474 Alpha virt. eigenvalues -- 1.99613 2.01197 2.01527 2.04227 2.12362 Alpha virt. eigenvalues -- 2.13572 2.15588 2.15806 2.19018 2.21184 Alpha virt. eigenvalues -- 2.23534 2.27779 2.29118 2.30905 2.35335 Alpha virt. eigenvalues -- 2.36108 2.38899 2.44873 2.50418 2.52174 Alpha virt. eigenvalues -- 2.53258 2.61872 2.62017 2.63514 2.65757 Alpha virt. eigenvalues -- 2.70429 2.74172 2.75458 2.76541 2.78144 Alpha virt. eigenvalues -- 2.80019 2.80503 2.81491 2.83522 2.84590 Alpha virt. eigenvalues -- 2.85064 2.89741 2.93136 2.96794 2.99175 Alpha virt. eigenvalues -- 3.04305 3.09312 3.09740 3.11070 3.11942 Alpha virt. eigenvalues -- 3.15697 3.18888 3.20388 3.23435 3.25891 Alpha virt. eigenvalues -- 3.27210 3.28835 3.29127 3.33637 3.34530 Alpha virt. eigenvalues -- 3.35407 3.37771 3.39664 3.40941 3.41938 Alpha virt. eigenvalues -- 3.43424 3.45565 3.47257 3.48138 3.49097 Alpha virt. eigenvalues -- 3.49755 3.55295 3.55967 3.57767 3.58131 Alpha virt. eigenvalues -- 3.58635 3.59530 3.61048 3.62215 3.64664 Alpha virt. eigenvalues -- 3.74314 3.74747 3.75974 3.77037 3.81724 Alpha virt. eigenvalues -- 3.83263 3.85553 3.86674 3.91025 3.92076 Alpha virt. eigenvalues -- 3.94394 3.96174 4.00881 4.08264 4.13210 Alpha virt. eigenvalues -- 4.14825 4.23428 4.32655 4.35008 4.52120 Alpha virt. eigenvalues -- 4.54941 4.72205 4.80572 4.95544 5.03847 Alpha virt. eigenvalues -- 5.05294 5.08220 5.12747 5.27097 5.33793 Alpha virt. eigenvalues -- 5.43440 5.55540 5.72175 6.12022 6.19476 Alpha virt. eigenvalues -- 6.24425 6.24595 6.40547 6.42531 6.82538 Alpha virt. eigenvalues -- 6.90947 6.98711 7.06461 7.23913 7.30092 Alpha virt. eigenvalues -- 7.56537 7.69586 7.86860 23.64128 23.93713 Alpha virt. eigenvalues -- 23.99362 24.00387 24.05350 24.08624 24.11017 Alpha virt. eigenvalues -- 24.16618 35.69564 48.11741 50.03528 289.77323 Alpha virt. eigenvalues -- 289.90659 290.098781020.95688 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.838706 -0.152821 -0.080473 -0.218591 0.127398 0.014063 2 C -0.152821 4.923147 0.408805 -0.002375 -0.083296 0.041023 3 N -0.080473 0.408805 6.727788 -0.037795 0.023169 0.086315 4 C -0.218591 -0.002375 -0.037795 7.981088 -0.088366 -0.473081 5 C 0.127398 -0.083296 0.023169 -0.088366 8.005582 -1.477772 6 C 0.014063 0.041023 0.086315 -0.473081 -1.477772 9.905868 7 C -0.005377 -0.028772 -0.013195 -0.964380 0.022235 -0.083679 8 C 0.018608 0.070080 0.088839 0.431399 -0.557770 0.260866 9 C -0.099995 -0.148591 -0.195009 -0.682142 -1.037337 -2.096978 10 H -0.001565 0.007179 -0.003250 -0.027042 0.018884 0.007630 11 H 0.000011 -0.000197 -0.000730 0.030918 0.010357 -0.018630 12 Br -0.000194 -0.000931 -0.000949 0.043269 0.036782 0.109090 13 H 0.000111 0.000734 -0.000704 0.037338 -0.028755 0.432681 14 H 0.002026 0.008583 -0.001037 -0.122140 0.508071 -0.068093 15 H 0.037926 -0.053748 0.363733 -0.109455 0.001998 0.005681 16 O 0.010751 0.429306 0.009840 -0.456165 0.307535 0.104774 17 H 0.443017 -0.061114 0.000744 -0.002300 -0.001686 0.000485 18 H 0.368863 -0.009766 0.004422 -0.001842 0.003692 0.000645 19 H 0.378871 -0.033400 0.007553 0.012582 0.007269 0.000813 7 8 9 10 11 12 1 C -0.005377 0.018608 -0.099995 -0.001565 0.000011 -0.000194 2 C -0.028772 0.070080 -0.148591 0.007179 -0.000197 -0.000931 3 N -0.013195 0.088839 -0.195009 -0.003250 -0.000730 -0.000949 4 C -0.964380 0.431399 -0.682142 -0.027042 0.030918 0.043269 5 C 0.022235 -0.557770 -1.037337 0.018884 0.010357 0.036782 6 C -0.083679 0.260866 -2.096978 0.007630 -0.018630 0.109090 7 C 5.980726 -0.169656 0.874160 0.004720 -0.083822 -0.202583 8 C -0.169656 7.324843 -1.470471 -0.032208 0.437834 0.098877 9 C 0.874160 -1.470471 11.109676 0.350388 -0.038750 0.041515 10 H 0.004720 -0.032208 0.350388 0.593785 -0.006285 -0.000172 11 H -0.083822 0.437834 -0.038750 -0.006285 0.560090 -0.004655 12 Br -0.202583 0.098877 0.041515 -0.000172 -0.004655 34.949522 13 H -0.103166 -0.007453 0.004770 0.000063 -0.000022 -0.005240 14 H 0.037236 -0.004666 -0.007995 -0.000355 0.000040 -0.000442 15 H 0.002098 0.007789 0.037631 0.012057 -0.000033 -0.000022 16 O 0.003687 0.005975 -0.094304 0.000034 -0.000001 0.000078 17 H -0.000062 0.000128 0.001178 0.000001 0.000000 -0.000000 18 H -0.000006 -0.000592 -0.001958 0.000009 0.000000 0.000000 19 H -0.000088 -0.001146 -0.011683 0.000017 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.000111 0.002026 0.037926 0.010751 0.443017 0.368863 2 C 0.000734 0.008583 -0.053748 0.429306 -0.061114 -0.009766 3 N -0.000704 -0.001037 0.363733 0.009840 0.000744 0.004422 4 C 0.037338 -0.122140 -0.109455 -0.456165 -0.002300 -0.001842 5 C -0.028755 0.508071 0.001998 0.307535 -0.001686 0.003692 6 C 0.432681 -0.068093 0.005681 0.104774 0.000485 0.000645 7 C -0.103166 0.037236 0.002098 0.003687 -0.000062 -0.000006 8 C -0.007453 -0.004666 0.007789 0.005975 0.000128 -0.000592 9 C 0.004770 -0.007995 0.037631 -0.094304 0.001178 -0.001958 10 H 0.000063 -0.000355 0.012057 0.000034 0.000001 0.000009 11 H -0.000022 0.000040 -0.000033 -0.000001 0.000000 0.000000 12 Br -0.005240 -0.000442 -0.000022 0.000078 -0.000000 0.000000 13 H 0.557318 -0.004928 0.000033 0.000114 0.000000 -0.000000 14 H -0.004928 0.502746 -0.000262 -0.006206 0.000042 0.000002 15 H 0.000033 -0.000262 0.460177 0.007422 -0.000416 -0.000310 16 O 0.000114 -0.006206 0.007422 8.146681 0.004462 -0.000337 17 H 0.000000 0.000042 -0.000416 0.004462 0.500607 -0.020776 18 H -0.000000 0.000002 -0.000310 -0.000337 -0.020776 0.542578 19 H -0.000000 0.000016 0.000885 0.001837 -0.022320 -0.032171 19 1 C 0.378871 2 C -0.033400 3 N 0.007553 4 C 0.012582 5 C 0.007269 6 C 0.000813 7 C -0.000088 8 C -0.001146 9 C -0.011683 10 H 0.000017 11 H 0.000000 12 Br -0.000001 13 H -0.000000 14 H 0.000016 15 H 0.000885 16 O 0.001837 17 H -0.022320 18 H -0.032171 19 H 0.559044 Mulliken charges: 1 1 C -0.681337 2 C 0.686153 3 N -0.388065 4 C 0.649081 5 C 0.202010 6 C -0.751701 7 C 0.729922 8 C -0.501277 9 C -0.534104 10 H 0.076109 11 H 0.113875 12 Br -0.063944 13 H 0.117105 14 H 0.157362 15 H 0.226814 16 O -0.475483 17 H 0.158011 18 H 0.147548 19 H 0.131922 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.243856 2 C 0.686153 3 N -0.161250 4 C 0.649081 5 C 0.359372 6 C -0.634596 7 C 0.729922 8 C -0.387402 9 C -0.457995 12 Br -0.063944 16 O -0.475483 Electronic spatial extent (au): = 3791.7308 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4444 Y= 3.6894 Z= 0.0046 Tot= 4.4257 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.9795 YY= -74.1268 ZZ= -80.3393 XY= -12.8595 XZ= -0.0352 YZ= 0.0335 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8357 YY= 1.6884 ZZ= -4.5241 XY= -12.8595 XZ= -0.0352 YZ= 0.0335 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.4182 YYY= 7.7880 ZZZ= 0.4763 XYY= 39.1935 XXY= 44.0197 XXZ= 0.1708 XZZ= 25.8505 YZZ= -3.1578 YYZ= -0.3957 XYZ= -0.2055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3570.4821 YYYY= -440.6206 ZZZZ= -98.9865 XXXY= -165.4173 XXXZ= 0.1614 YYYX= -47.6567 YYYZ= -0.5628 ZZZX= -2.3184 ZZZY= 0.2954 XXYY= -763.7050 XXZZ= -667.1209 YYZZ= -101.1266 XXYZ= 1.9384 YYXZ= 2.1014 ZZXY= -4.1454 N-N= 7.855783844942D+02 E-N=-8.748518525486D+03 KE= 3.009266345963D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001340196 0.002026430 -0.007851405 2 6 0.000214866 0.000060048 0.000247943 3 7 0.000036758 -0.000027295 -0.000020984 4 6 0.000174621 0.000006937 -0.000119875 5 6 0.000153955 -0.000107781 0.000356077 6 6 -0.000140475 -0.000110596 -0.000298636 7 6 0.000096769 0.000136766 -0.000162700 8 6 -0.000179657 -0.000015644 0.000021428 9 6 -0.000133147 -0.000019310 0.000179242 10 1 0.000029841 -0.000001954 -0.000034425 11 1 0.000016530 -0.000047145 -0.000012009 12 35 -0.000000421 0.000043527 -0.000016450 13 1 -0.000011064 0.000017881 0.000011650 14 1 -0.000045139 0.000062301 0.000003357 15 1 -0.000069400 -0.000043362 0.000115471 16 8 0.000194980 -0.000003616 -0.000301025 17 1 0.008961807 0.001393629 0.001743645 18 1 -0.003809447 -0.010837579 0.003219876 19 1 -0.006831572 0.007466766 0.002918821 ------------------------------------------------------------------- Cartesian Forces: Max 0.010837579 RMS 0.002671685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011897695 RMS 0.001985490 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00516 0.01112 0.01581 0.01782 0.01950 Eigenvalues --- 0.01979 0.02122 0.02160 0.02181 0.02213 Eigenvalues --- 0.02237 0.02257 0.02257 0.02265 0.07153 Eigenvalues --- 0.07484 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17396 Eigenvalues --- 0.22000 0.22000 0.22978 0.24000 0.24998 Eigenvalues --- 0.25000 0.25000 0.25000 0.30474 0.32282 Eigenvalues --- 0.32660 0.33573 0.35387 0.35788 0.35816 Eigenvalues --- 0.36226 0.42546 0.42704 0.44259 0.46198 Eigenvalues --- 0.46199 0.47017 0.47488 0.47902 0.49422 Eigenvalues --- 0.97093 RFO step: Lambda=-1.07288397D-03 EMin= 5.16056844D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00884369 RMS(Int)= 0.00006275 Iteration 2 RMS(Cart)= 0.00008362 RMS(Int)= 0.00000570 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87029 -0.00003 0.00000 -0.00010 -0.00010 2.87019 R2 2.08056 -0.00916 0.00000 -0.02719 -0.02719 2.05337 R3 2.10331 -0.01190 0.00000 -0.03673 -0.03673 2.06658 R4 2.09653 -0.01048 0.00000 -0.03199 -0.03199 2.06454 R5 2.60453 -0.00006 0.00000 -0.00011 -0.00011 2.60442 R6 2.29826 -0.00033 0.00000 -0.00034 -0.00034 2.29792 R7 2.66146 -0.00008 0.00000 -0.00018 -0.00018 2.66128 R8 1.90609 -0.00013 0.00000 -0.00027 -0.00027 1.90582 R9 2.64149 0.00006 0.00000 0.00013 0.00013 2.64163 R10 2.64488 -0.00016 0.00000 -0.00035 -0.00035 2.64453 R11 2.62908 -0.00035 0.00000 -0.00075 -0.00075 2.62833 R12 2.03730 0.00004 0.00000 0.00012 0.00012 2.03741 R13 2.61900 -0.00001 0.00000 -0.00002 -0.00002 2.61898 R14 2.04415 0.00002 0.00000 0.00004 0.00004 2.04419 R15 2.62282 -0.00018 0.00000 -0.00037 -0.00037 2.62245 R16 3.62461 -0.00002 0.00000 -0.00009 -0.00009 3.62452 R17 2.62010 -0.00015 0.00000 -0.00031 -0.00031 2.61979 R18 2.04371 0.00001 0.00000 0.00004 0.00004 2.04375 R19 2.05051 0.00005 0.00000 0.00013 0.00013 2.05064 A1 1.88692 0.00124 0.00000 0.00740 0.00738 1.89430 A2 1.91714 0.00088 0.00000 0.00587 0.00584 1.92299 A3 1.94727 0.00101 0.00000 0.00619 0.00617 1.95344 A4 1.90330 -0.00100 0.00000 -0.00607 -0.00609 1.89721 A5 1.91916 -0.00129 0.00000 -0.00872 -0.00874 1.91042 A6 1.88975 -0.00089 0.00000 -0.00494 -0.00497 1.88479 A7 1.98484 0.00040 0.00000 0.00158 0.00158 1.98642 A8 2.13840 -0.00037 0.00000 -0.00148 -0.00148 2.13692 A9 2.15988 -0.00003 0.00000 -0.00010 -0.00010 2.15978 A10 2.25765 -0.00017 0.00000 -0.00079 -0.00079 2.25687 A11 2.02066 0.00013 0.00000 0.00064 0.00064 2.02130 A12 2.00483 0.00005 0.00000 0.00014 0.00014 2.00497 A13 2.15644 -0.00007 0.00000 -0.00030 -0.00030 2.15613 A14 2.04867 0.00010 0.00000 0.00038 0.00038 2.04905 A15 2.07808 -0.00002 0.00000 -0.00008 -0.00008 2.07800 A16 2.09131 0.00003 0.00000 0.00014 0.00014 2.09145 A17 2.08983 -0.00000 0.00000 0.00001 0.00001 2.08984 A18 2.10204 -0.00003 0.00000 -0.00015 -0.00015 2.10189 A19 2.09967 -0.00003 0.00000 -0.00015 -0.00015 2.09952 A20 2.08434 0.00002 0.00000 0.00007 0.00007 2.08441 A21 2.09918 0.00002 0.00000 0.00008 0.00008 2.09925 A22 2.10400 0.00003 0.00000 0.00010 0.00010 2.10410 A23 2.09195 -0.00000 0.00000 -0.00001 -0.00001 2.09194 A24 2.08724 -0.00002 0.00000 -0.00009 -0.00009 2.08715 A25 2.08114 0.00001 0.00000 0.00002 0.00002 2.08116 A26 2.10520 0.00001 0.00000 0.00009 0.00009 2.10529 A27 2.09684 -0.00002 0.00000 -0.00011 -0.00011 2.09673 A28 2.11217 -0.00001 0.00000 -0.00003 -0.00003 2.11214 A29 2.09243 0.00000 0.00000 0.00001 0.00001 2.09244 A30 2.07858 0.00001 0.00000 0.00002 0.00002 2.07860 D1 2.96272 -0.00012 0.00000 -0.00956 -0.00956 2.95317 D2 -0.19095 -0.00012 0.00000 -0.00943 -0.00943 -0.20038 D3 -1.24541 -0.00009 0.00000 -0.00914 -0.00914 -1.25455 D4 1.88410 -0.00008 0.00000 -0.00901 -0.00901 1.87509 D5 0.85032 0.00004 0.00000 -0.00744 -0.00743 0.84288 D6 -2.30336 0.00004 0.00000 -0.00731 -0.00731 -2.31067 D7 3.11878 -0.00009 0.00000 -0.00429 -0.00429 3.11449 D8 -0.01186 -0.00007 0.00000 -0.00320 -0.00320 -0.01507 D9 -0.01056 -0.00009 0.00000 -0.00440 -0.00440 -0.01497 D10 -3.14120 -0.00007 0.00000 -0.00332 -0.00332 3.13866 D11 0.01760 -0.00003 0.00000 -0.00165 -0.00165 0.01594 D12 -3.12670 0.00001 0.00000 0.00026 0.00026 -3.12644 D13 -3.13486 -0.00005 0.00000 -0.00273 -0.00273 -3.13759 D14 0.00402 -0.00001 0.00000 -0.00081 -0.00081 0.00321 D15 3.13618 0.00009 0.00000 0.00423 0.00423 3.14041 D16 -0.00267 0.00002 0.00000 0.00082 0.00082 -0.00185 D17 -0.00266 0.00005 0.00000 0.00228 0.00228 -0.00038 D18 -3.14152 -0.00002 0.00000 -0.00112 -0.00112 3.14055 D19 -3.13632 -0.00008 0.00000 -0.00386 -0.00386 -3.14018 D20 0.00452 -0.00005 0.00000 -0.00245 -0.00245 0.00207 D21 0.00269 -0.00005 0.00000 -0.00203 -0.00203 0.00066 D22 -3.13965 -0.00001 0.00000 -0.00063 -0.00063 -3.14028 D23 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00008 D24 -3.13962 -0.00006 0.00000 -0.00239 -0.00239 3.14117 D25 3.13877 0.00008 0.00000 0.00342 0.00342 -3.14100 D26 -0.00079 0.00002 0.00000 0.00104 0.00104 0.00025 D27 0.00286 -0.00006 0.00000 -0.00258 -0.00258 0.00027 D28 -3.13875 -0.00005 0.00000 -0.00219 -0.00219 -3.14094 D29 -3.14079 -0.00001 0.00000 -0.00019 -0.00019 -3.14097 D30 0.00080 0.00000 0.00000 0.00020 0.00020 0.00100 D31 -0.00283 0.00007 0.00000 0.00283 0.00283 -0.00000 D32 3.13875 0.00004 0.00000 0.00178 0.00178 3.14054 D33 3.13877 0.00006 0.00000 0.00244 0.00244 3.14121 D34 -0.00283 0.00003 0.00000 0.00139 0.00139 -0.00144 D35 0.00004 -0.00001 0.00000 -0.00051 -0.00051 -0.00047 D36 -3.14081 -0.00004 0.00000 -0.00190 -0.00190 3.14048 D37 -3.14154 0.00001 0.00000 0.00053 0.00053 -3.14101 D38 0.00079 -0.00002 0.00000 -0.00086 -0.00086 -0.00007 Item Value Threshold Converged? Maximum Force 0.011898 0.000450 NO RMS Force 0.001985 0.000300 NO Maximum Displacement 0.049594 0.001800 NO RMS Displacement 0.008822 0.001200 NO Predicted change in Energy=-5.385955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001150 0.005026 0.000358 2 6 0 0.001891 -0.001998 1.519175 3 7 0 1.263868 -0.003405 2.073116 4 6 0 1.642956 0.020195 3.429218 5 6 0 0.728699 0.032088 4.486613 6 6 0 1.188902 0.053996 5.798942 7 6 0 2.549464 0.063991 6.062584 8 6 0 3.469491 0.052639 5.023718 9 6 0 3.012865 0.031124 3.714921 10 1 0 3.734355 0.023343 2.904397 11 1 0 4.531457 0.061404 5.228171 12 35 0 3.170352 0.093127 7.877088 13 1 0 0.475671 0.063491 6.612189 14 1 0 -0.329251 0.024828 4.278998 15 1 0 2.030842 -0.013351 1.418323 16 8 0 -1.023034 0.006306 2.173497 17 1 0 -1.013657 -0.187287 -0.343926 18 1 0 0.316435 0.982612 -0.372999 19 1 0 0.673016 -0.749095 -0.412400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518837 0.000000 3 N 2.428306 1.378201 0.000000 4 C 3.802683 2.518303 1.408289 0.000000 5 C 4.545316 3.055339 2.472374 1.397888 0.000000 6 C 5.919645 4.441681 3.727021 2.413068 1.390854 7 C 6.577210 5.209323 4.192034 2.785371 2.408296 8 C 6.105879 4.930421 3.684286 2.424812 2.792999 9 C 4.783612 3.726709 2.399105 1.399426 2.411000 10 H 4.731572 3.981302 2.606731 2.156246 3.396682 11 H 6.919374 5.854710 4.542654 3.403140 3.874498 12 Br 8.491706 7.104312 6.109836 4.703383 4.178602 13 H 6.629260 5.115422 4.607485 3.390536 2.140814 14 H 4.291248 2.779748 2.721165 2.147498 1.078153 15 H 2.477893 2.031488 1.008515 2.048238 3.333473 16 O 2.401413 1.216008 2.289124 2.946953 2.901678 17 H 1.086594 2.129980 3.326113 4.619227 5.139848 18 H 1.093585 2.156088 2.802381 4.140381 4.968831 19 H 1.092505 2.177050 2.661381 4.036164 4.961217 6 7 8 9 10 6 C 0.000000 7 C 1.385906 0.000000 8 C 2.408746 1.387740 0.000000 9 C 2.769567 2.393187 1.386333 0.000000 10 H 3.854693 3.373391 2.136008 1.085153 0.000000 11 H 3.390945 2.150476 1.081503 2.144053 2.456979 12 Br 2.871649 1.918014 2.869294 4.165607 5.005060 13 H 1.081740 2.145387 3.389147 3.851307 4.936432 14 H 2.148457 3.386696 3.871152 3.389389 4.289804 15 H 4.461302 4.673768 3.882388 2.498141 2.260911 16 O 4.247209 5.281199 5.320590 4.320310 4.813237 17 H 6.530261 7.335008 6.997698 5.721435 5.756699 18 H 6.302093 6.873646 6.319111 4.988702 4.831532 19 H 6.284255 6.790256 6.165584 4.808161 4.579257 11 12 13 14 15 11 H 0.000000 12 Br 2.978317 0.000000 13 H 4.285430 2.976937 0.000000 14 H 4.952650 5.019774 2.468435 0.000000 15 H 4.557807 6.559380 5.422242 3.708768 0.000000 16 O 6.339277 7.079758 4.685229 2.216938 3.145923 17 H 7.865011 9.228740 7.118183 4.678123 3.522038 18 H 7.070229 8.774962 7.047197 4.793260 2.672072 19 H 6.881897 8.698370 7.074185 4.859292 2.395111 16 17 18 19 16 O 0.000000 17 H 2.524873 0.000000 18 H 3.038419 1.771625 0.000000 19 H 3.183407 1.779096 1.768476 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.122289 0.357751 0.020841 2 6 0 -3.748017 -0.288451 -0.004916 3 7 0 -2.708018 0.615827 -0.016077 4 6 0 -1.319792 0.379042 -0.010077 5 6 0 -0.754386 -0.899397 -0.009105 6 6 0 0.628908 -1.044136 -0.004446 7 6 0 1.448730 0.073278 -0.000855 8 6 0 0.902547 1.349015 -0.001530 9 6 0 -0.476021 1.495477 -0.005847 10 1 0 -0.900565 2.494136 -0.005307 11 1 0 1.541258 2.221760 0.002253 12 35 0 3.354754 -0.140781 0.004468 13 1 0 1.059465 -2.036497 -0.003325 14 1 0 -1.394220 -1.767166 -0.011352 15 1 0 -2.972369 1.589073 -0.019727 16 8 0 -3.594333 -1.494706 -0.002305 17 1 0 -5.868505 -0.409947 -0.164865 18 1 0 -5.312247 0.801312 1.002218 19 1 0 -5.216521 1.146031 -0.729693 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5321992 0.2735774 0.2543177 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 785.8427111617 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 371 RedAO= T EigKep= 1.40D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163642/Gau-439069.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000236 -0.000003 -0.000018 Ang= -0.03 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3013.94032574 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000508969 0.000348031 0.000025196 2 6 -0.000105327 -0.000086862 -0.000098730 3 7 -0.000058725 -0.000069530 -0.000133153 4 6 0.000064270 0.000028000 -0.000038249 5 6 -0.000022809 0.000054979 0.000132098 6 6 -0.000060950 0.000033878 -0.000057920 7 6 0.000078294 -0.000037400 -0.000019774 8 6 -0.000017544 0.000051620 0.000072687 9 6 -0.000063298 -0.000011623 -0.000030638 10 1 0.000003380 -0.000023879 -0.000004660 11 1 0.000002317 -0.000028288 -0.000001996 12 35 0.000005233 0.000014694 0.000016936 13 1 0.000006343 -0.000021218 0.000006748 14 1 0.000023494 -0.000039831 -0.000000242 15 1 0.000013379 -0.000014127 -0.000010438 16 8 -0.000011110 0.000085420 -0.000016565 17 1 -0.000203140 -0.000188312 0.000011210 18 1 -0.000136025 0.000006880 0.000125562 19 1 -0.000026749 -0.000102431 0.000021928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508969 RMS 0.000104940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219196 RMS 0.000059582 Search for a local minimum. Step number 2 out of a maximum of 97 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= -5.43D-04 DEPred=-5.39D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.33D-02 DXNew= 5.0454D-01 1.9003D-01 Trust test= 1.01D+00 RLast= 6.33D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00513 0.01112 0.01581 0.01782 0.01950 Eigenvalues --- 0.01977 0.02121 0.02161 0.02182 0.02213 Eigenvalues --- 0.02238 0.02257 0.02257 0.02265 0.07073 Eigenvalues --- 0.07410 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16096 0.17396 Eigenvalues --- 0.22000 0.22003 0.22978 0.23999 0.24993 Eigenvalues --- 0.25000 0.25000 0.25009 0.30433 0.32121 Eigenvalues --- 0.32713 0.34031 0.35387 0.35788 0.35816 Eigenvalues --- 0.36227 0.42546 0.42704 0.44262 0.46196 Eigenvalues --- 0.46199 0.47018 0.47487 0.47905 0.49422 Eigenvalues --- 0.97093 RFO step: Lambda=-6.60488198D-06 EMin= 5.13399589D-03 Quartic linear search produced a step of -0.00327. Iteration 1 RMS(Cart)= 0.00486231 RMS(Int)= 0.00002579 Iteration 2 RMS(Cart)= 0.00002738 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87019 -0.00018 0.00000 -0.00060 -0.00060 2.86958 R2 2.05337 0.00022 0.00009 0.00041 0.00050 2.05386 R3 2.06658 -0.00008 0.00012 -0.00056 -0.00044 2.06614 R4 2.06454 0.00005 0.00010 -0.00014 -0.00004 2.06450 R5 2.60442 -0.00005 0.00000 -0.00010 -0.00010 2.60432 R6 2.29792 0.00000 0.00000 -0.00000 -0.00000 2.29792 R7 2.66128 0.00008 0.00000 0.00017 0.00017 2.66145 R8 1.90582 0.00002 0.00000 0.00003 0.00004 1.90585 R9 2.64163 0.00009 -0.00000 0.00019 0.00019 2.64182 R10 2.64453 -0.00003 0.00000 -0.00007 -0.00007 2.64446 R11 2.62833 -0.00003 0.00000 -0.00006 -0.00006 2.62827 R12 2.03741 -0.00002 -0.00000 -0.00006 -0.00006 2.03735 R13 2.61898 0.00005 0.00000 0.00010 0.00010 2.61908 R14 2.04419 0.00000 -0.00000 0.00000 0.00000 2.04419 R15 2.62245 -0.00005 0.00000 -0.00011 -0.00011 2.62234 R16 3.62452 0.00002 0.00000 0.00010 0.00010 3.62462 R17 2.61979 0.00005 0.00000 0.00009 0.00010 2.61989 R18 2.04375 0.00000 -0.00000 0.00001 0.00001 2.04375 R19 2.05064 0.00001 -0.00000 0.00002 0.00002 2.05066 A1 1.89430 -0.00013 -0.00002 -0.00110 -0.00112 1.89318 A2 1.92299 -0.00009 -0.00002 -0.00019 -0.00021 1.92277 A3 1.95344 -0.00001 -0.00002 0.00000 -0.00002 1.95342 A4 1.89721 0.00010 0.00002 0.00051 0.00052 1.89773 A5 1.91042 -0.00001 0.00003 -0.00072 -0.00069 1.90973 A6 1.88479 0.00015 0.00002 0.00152 0.00154 1.88633 A7 1.98642 -0.00017 -0.00001 -0.00069 -0.00069 1.98573 A8 2.13692 0.00006 0.00000 0.00023 0.00023 2.13715 A9 2.15978 0.00011 0.00000 0.00043 0.00043 2.16021 A10 2.25687 0.00010 0.00000 0.00044 0.00044 2.25731 A11 2.02130 -0.00005 -0.00000 -0.00021 -0.00022 2.02108 A12 2.00497 -0.00005 -0.00000 -0.00023 -0.00023 2.00474 A13 2.15613 0.00010 0.00000 0.00039 0.00039 2.15652 A14 2.04905 -0.00005 -0.00000 -0.00022 -0.00022 2.04883 A15 2.07800 -0.00004 0.00000 -0.00017 -0.00017 2.07783 A16 2.09145 0.00001 -0.00000 0.00006 0.00006 2.09151 A17 2.08984 -0.00001 -0.00000 -0.00006 -0.00006 2.08978 A18 2.10189 -0.00000 0.00000 0.00000 0.00000 2.10189 A19 2.09952 0.00001 0.00000 0.00004 0.00004 2.09956 A20 2.08441 0.00000 -0.00000 0.00004 0.00004 2.08445 A21 2.09925 -0.00001 -0.00000 -0.00008 -0.00008 2.09917 A22 2.10410 -0.00001 -0.00000 -0.00007 -0.00007 2.10403 A23 2.09194 0.00001 0.00000 0.00003 0.00003 2.09197 A24 2.08715 0.00001 0.00000 0.00004 0.00004 2.08719 A25 2.08116 0.00001 -0.00000 0.00002 0.00002 2.08118 A26 2.10529 -0.00000 -0.00000 0.00001 0.00001 2.10530 A27 2.09673 -0.00001 0.00000 -0.00003 -0.00003 2.09671 A28 2.11214 0.00003 0.00000 0.00012 0.00012 2.11226 A29 2.09244 -0.00002 -0.00000 -0.00007 -0.00007 2.09237 A30 2.07860 -0.00001 -0.00000 -0.00005 -0.00005 2.07855 D1 2.95317 -0.00008 0.00003 -0.01157 -0.01154 2.94162 D2 -0.20038 -0.00011 0.00003 -0.01368 -0.01364 -0.21403 D3 -1.25455 -0.00010 0.00003 -0.01174 -0.01171 -1.26625 D4 1.87509 -0.00012 0.00003 -0.01384 -0.01381 1.86128 D5 0.84288 0.00003 0.00002 -0.00994 -0.00992 0.83297 D6 -2.31067 0.00001 0.00002 -0.01204 -0.01202 -2.32268 D7 3.11449 -0.00006 0.00001 -0.00338 -0.00337 3.11113 D8 -0.01507 -0.00005 0.00001 -0.00278 -0.00277 -0.01784 D9 -0.01497 -0.00003 0.00001 -0.00124 -0.00123 -0.01620 D10 3.13866 -0.00002 0.00001 -0.00065 -0.00064 3.13802 D11 0.01594 -0.00001 0.00001 -0.00076 -0.00075 0.01519 D12 -3.12644 -0.00001 -0.00000 -0.00080 -0.00080 -3.12724 D13 -3.13759 -0.00002 0.00001 -0.00135 -0.00134 -3.13893 D14 0.00321 -0.00002 0.00000 -0.00139 -0.00139 0.00182 D15 3.14041 0.00001 -0.00001 0.00032 0.00031 3.14071 D16 -0.00185 0.00002 -0.00000 0.00104 0.00104 -0.00082 D17 -0.00038 0.00001 -0.00001 0.00036 0.00035 -0.00003 D18 3.14055 0.00002 0.00000 0.00108 0.00108 -3.14156 D19 -3.14018 -0.00001 0.00001 -0.00040 -0.00039 -3.14057 D20 0.00207 -0.00002 0.00001 -0.00074 -0.00073 0.00134 D21 0.00066 -0.00001 0.00001 -0.00044 -0.00043 0.00023 D22 -3.14028 -0.00002 0.00000 -0.00077 -0.00077 -3.14105 D23 -0.00008 -0.00000 0.00000 -0.00012 -0.00012 -0.00020 D24 3.14117 0.00001 0.00001 0.00046 0.00047 -3.14154 D25 -3.14100 -0.00002 -0.00001 -0.00085 -0.00086 3.14133 D26 0.00025 -0.00001 -0.00000 -0.00026 -0.00026 -0.00001 D27 0.00027 -0.00000 0.00001 -0.00005 -0.00004 0.00024 D28 -3.14094 -0.00000 0.00001 -0.00022 -0.00021 -3.14115 D29 -3.14097 -0.00001 0.00000 -0.00064 -0.00064 3.14157 D30 0.00100 -0.00002 -0.00000 -0.00081 -0.00081 0.00019 D31 -0.00000 -0.00000 -0.00001 -0.00003 -0.00004 -0.00004 D32 3.14054 0.00002 -0.00001 0.00072 0.00072 3.14125 D33 3.14121 0.00000 -0.00001 0.00014 0.00013 3.14134 D34 -0.00144 0.00002 -0.00000 0.00089 0.00089 -0.00055 D35 -0.00047 0.00001 0.00000 0.00027 0.00028 -0.00019 D36 3.14048 0.00001 0.00001 0.00061 0.00061 3.14109 D37 -3.14101 -0.00001 -0.00000 -0.00047 -0.00048 -3.14149 D38 -0.00007 -0.00000 0.00000 -0.00014 -0.00014 -0.00021 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.020077 0.001800 NO RMS Displacement 0.004862 0.001200 NO Predicted change in Energy=-3.280970D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000091 0.007021 0.000244 2 6 0 0.001444 -0.003555 1.518724 3 7 0 1.263137 -0.005234 2.073174 4 6 0 1.642291 0.019160 3.429339 5 6 0 0.728401 0.033220 4.487161 6 6 0 1.189063 0.056141 5.799278 7 6 0 2.549763 0.064862 6.062518 8 6 0 3.469361 0.051165 5.023376 9 6 0 3.012239 0.028545 3.714717 10 1 0 3.733491 0.018350 2.903996 11 1 0 4.531419 0.058265 5.227433 12 35 0 3.171296 0.095767 7.876829 13 1 0 0.476148 0.066869 6.612790 14 1 0 -0.329591 0.026151 4.279927 15 1 0 2.030256 -0.015542 1.418528 16 8 0 -1.024039 0.004543 2.172173 17 1 0 -1.010184 -0.197102 -0.344631 18 1 0 0.305810 0.989249 -0.370136 19 1 0 0.682778 -0.738841 -0.413458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518518 0.000000 3 N 2.427442 1.378146 0.000000 4 C 3.802060 2.518599 1.408380 0.000000 5 C 4.545717 3.056376 2.472803 1.397991 0.000000 6 C 5.919870 4.442650 3.727345 2.413171 1.390822 7 C 6.576879 5.210055 4.192277 2.785539 2.408342 8 C 6.104887 4.930723 3.684332 2.424906 2.792975 9 C 4.782344 3.726702 2.398992 1.399388 2.410935 10 H 4.729712 3.980908 2.606428 2.156178 3.396645 11 H 6.918024 5.854828 4.542582 3.403195 3.874477 12 Br 8.491467 7.105162 6.110130 4.703605 4.178696 13 H 6.629930 5.116621 4.607891 3.390653 2.140809 14 H 4.292406 2.781134 2.721677 2.147526 1.078120 15 H 2.476612 2.031320 1.008533 2.048190 3.333724 16 O 2.401276 1.216008 2.289338 2.947880 2.903625 17 H 1.086858 2.129071 3.324241 4.617925 5.140227 18 H 1.093352 2.155480 2.806285 4.142856 4.968492 19 H 1.092484 2.176739 2.656753 4.032656 4.961272 6 7 8 9 10 6 C 0.000000 7 C 1.385957 0.000000 8 C 2.408695 1.387683 0.000000 9 C 2.769499 2.393192 1.386384 0.000000 10 H 3.854634 3.373372 2.136028 1.085163 0.000000 11 H 3.390922 2.150434 1.081506 2.144085 2.456958 12 Br 2.871766 1.918068 2.869325 4.165692 5.005111 13 H 1.081741 2.145386 3.389072 3.851240 4.936374 14 H 2.148403 3.386711 3.871096 3.389291 4.289742 15 H 4.461358 4.673649 3.882062 2.497744 2.260260 16 O 4.249279 5.283038 5.321859 4.321060 4.813507 17 H 6.530577 7.334398 6.995960 5.719188 5.753472 18 H 6.301785 6.875234 6.322818 4.993369 4.838551 19 H 6.283821 6.787476 6.160220 4.801781 4.570086 11 12 13 14 15 11 H 0.000000 12 Br 2.978362 0.000000 13 H 4.285382 2.976987 0.000000 14 H 4.952597 5.019837 2.468425 0.000000 15 H 4.557305 6.559270 5.422398 3.709208 0.000000 16 O 6.340395 7.081826 4.687593 2.219314 3.145966 17 H 7.862726 9.228377 7.119309 4.679699 3.519370 18 H 7.074975 8.776204 7.045641 4.791073 2.680044 19 H 6.875104 8.695870 7.075311 4.861889 2.386426 16 17 18 19 16 O 0.000000 17 H 2.524907 0.000000 18 H 3.033394 1.771982 0.000000 19 H 3.186116 1.778859 1.769259 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.121704 0.359332 0.024559 2 6 0 -3.748597 -0.288392 -0.005900 3 7 0 -2.708150 0.615288 -0.016865 4 6 0 -1.319857 0.378346 -0.010841 5 6 0 -0.754048 -0.900027 -0.009165 6 6 0 0.629246 -1.044449 -0.004165 7 6 0 1.448896 0.073157 -0.001078 8 6 0 0.902417 1.348705 -0.002645 9 6 0 -0.476234 1.494847 -0.007393 10 1 0 -0.900959 2.493440 -0.008130 11 1 0 1.540903 2.221621 0.000076 12 35 0 3.355017 -0.140498 0.005070 13 1 0 1.060064 -2.036699 -0.002945 14 1 0 -1.393667 -1.767911 -0.011820 15 1 0 -2.972185 1.588641 -0.019834 16 8 0 -3.596101 -1.494799 -0.004712 17 1 0 -5.867820 -0.405770 -0.173407 18 1 0 -5.313548 0.789947 1.011060 19 1 0 -5.213231 1.156424 -0.716918 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5324320 0.2735307 0.2542801 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 785.8149405524 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 371 RedAO= T EigKep= 1.40D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163642/Gau-439069.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000229 0.000004 0.000013 Ang= -0.03 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3013.94033130 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000102620 -0.000088335 -0.000013490 2 6 -0.000004891 0.000188079 0.000001355 3 7 0.000000280 -0.000120519 0.000045637 4 6 0.000041370 0.000005423 -0.000011155 5 6 0.000007592 0.000027178 0.000006560 6 6 -0.000040742 -0.000001241 -0.000030033 7 6 0.000036793 0.000000403 -0.000007568 8 6 -0.000001790 0.000004306 0.000030652 9 6 -0.000024074 -0.000008621 -0.000010649 10 1 0.000004262 -0.000006956 0.000001848 11 1 0.000001104 -0.000004782 -0.000004390 12 35 -0.000006397 0.000005014 -0.000007737 13 1 0.000001031 -0.000001686 0.000001379 14 1 -0.000023301 -0.000012034 -0.000014929 15 1 -0.000007364 -0.000008444 0.000013796 16 8 0.000035939 0.000018734 0.000037140 17 1 -0.000062905 -0.000069452 -0.000047483 18 1 -0.000095087 0.000077296 0.000068027 19 1 0.000035561 -0.000004364 -0.000058960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188079 RMS 0.000045665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134193 RMS 0.000039962 Search for a local minimum. Step number 3 out of a maximum of 97 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= -5.56D-06 DEPred=-3.28D-06 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 5.0454D-01 9.1517D-02 Trust test= 1.70D+00 RLast= 3.05D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00075 0.01315 0.01567 0.01782 0.01929 Eigenvalues --- 0.01956 0.02120 0.02164 0.02189 0.02213 Eigenvalues --- 0.02242 0.02256 0.02264 0.02279 0.07127 Eigenvalues --- 0.07893 0.15633 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16723 0.17418 Eigenvalues --- 0.22000 0.22583 0.23000 0.24047 0.24969 Eigenvalues --- 0.24999 0.25000 0.28803 0.31952 0.32703 Eigenvalues --- 0.33424 0.35386 0.35788 0.35816 0.36045 Eigenvalues --- 0.39488 0.42556 0.43122 0.45645 0.46188 Eigenvalues --- 0.46946 0.47336 0.47563 0.48767 0.50371 Eigenvalues --- 0.97101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.47662520D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.03370847 RMS(Int)= 0.00131991 Iteration 2 RMS(Cart)= 0.00136916 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000215 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86958 0.00005 -0.00121 -0.00060 -0.00180 2.86778 R2 2.05386 0.00009 0.00100 0.00123 0.00223 2.05609 R3 2.06614 0.00002 -0.00088 -0.00132 -0.00220 2.06393 R4 2.06450 0.00005 -0.00008 -0.00022 -0.00030 2.06420 R5 2.60432 -0.00000 -0.00021 -0.00022 -0.00043 2.60389 R6 2.29792 -0.00001 -0.00000 -0.00004 -0.00004 2.29788 R7 2.66145 -0.00005 0.00035 -0.00000 0.00034 2.66180 R8 1.90585 -0.00001 0.00007 -0.00004 0.00003 1.90588 R9 2.64182 -0.00001 0.00039 0.00026 0.00065 2.64247 R10 2.64446 -0.00002 -0.00014 -0.00027 -0.00041 2.64405 R11 2.62827 -0.00003 -0.00012 -0.00036 -0.00047 2.62780 R12 2.03735 0.00003 -0.00012 0.00011 -0.00001 2.03734 R13 2.61908 0.00003 0.00019 0.00037 0.00057 2.61965 R14 2.04419 0.00000 0.00000 0.00001 0.00001 2.04421 R15 2.62234 -0.00001 -0.00021 -0.00026 -0.00047 2.62187 R16 3.62462 -0.00001 0.00020 0.00002 0.00022 3.62485 R17 2.61989 0.00001 0.00019 0.00027 0.00046 2.62034 R18 2.04375 0.00000 0.00001 0.00001 0.00002 2.04377 R19 2.05066 0.00000 0.00004 0.00005 0.00008 2.05074 A1 1.89318 0.00002 -0.00224 -0.00178 -0.00403 1.88915 A2 1.92277 -0.00013 -0.00042 -0.00308 -0.00351 1.91926 A3 1.95342 0.00010 -0.00004 0.00241 0.00238 1.95580 A4 1.89773 0.00001 0.00105 0.00008 0.00112 1.89885 A5 1.90973 -0.00004 -0.00138 -0.00196 -0.00334 1.90638 A6 1.88633 0.00005 0.00308 0.00427 0.00734 1.89367 A7 1.98573 0.00010 -0.00139 0.00001 -0.00138 1.98435 A8 2.13715 0.00001 0.00047 0.00056 0.00102 2.13818 A9 2.16021 -0.00011 0.00087 -0.00048 0.00039 2.16060 A10 2.25731 -0.00010 0.00088 -0.00067 0.00021 2.25752 A11 2.02108 0.00006 -0.00043 0.00045 0.00002 2.02110 A12 2.00474 0.00005 -0.00046 0.00020 -0.00026 2.00447 A13 2.15652 -0.00010 0.00078 -0.00052 0.00026 2.15678 A14 2.04883 0.00007 -0.00043 0.00054 0.00011 2.04894 A15 2.07783 0.00003 -0.00034 -0.00002 -0.00036 2.07747 A16 2.09151 -0.00000 0.00012 0.00003 0.00015 2.09166 A17 2.08978 -0.00001 -0.00012 -0.00028 -0.00041 2.08937 A18 2.10189 0.00001 0.00001 0.00025 0.00025 2.10215 A19 2.09956 -0.00001 0.00008 -0.00001 0.00007 2.09964 A20 2.08445 0.00001 0.00007 0.00015 0.00022 2.08467 A21 2.09917 0.00000 -0.00016 -0.00014 -0.00030 2.09888 A22 2.10403 0.00001 -0.00014 -0.00001 -0.00014 2.10389 A23 2.09197 -0.00001 0.00006 -0.00007 -0.00001 2.09196 A24 2.08719 0.00000 0.00007 0.00008 0.00015 2.08734 A25 2.08118 -0.00001 0.00003 -0.00003 0.00000 2.08118 A26 2.10530 0.00001 0.00002 0.00015 0.00017 2.10547 A27 2.09671 -0.00000 -0.00005 -0.00012 -0.00018 2.09653 A28 2.11226 -0.00001 0.00024 0.00003 0.00028 2.11254 A29 2.09237 0.00001 -0.00013 0.00006 -0.00008 2.09229 A30 2.07855 0.00000 -0.00011 -0.00009 -0.00020 2.07835 D1 2.94162 -0.00005 -0.02309 -0.06388 -0.08697 2.85465 D2 -0.21403 -0.00002 -0.02729 -0.05689 -0.08418 -0.29821 D3 -1.26625 -0.00011 -0.02341 -0.06666 -0.09007 -1.35632 D4 1.86128 -0.00007 -0.02762 -0.05966 -0.08727 1.77401 D5 0.83297 -0.00008 -0.01983 -0.06177 -0.08160 0.75136 D6 -2.32268 -0.00004 -0.02404 -0.05477 -0.07881 -2.40149 D7 3.11113 -0.00001 -0.00673 -0.00541 -0.01214 3.09899 D8 -0.01784 -0.00000 -0.00554 -0.00348 -0.00902 -0.02686 D9 -0.01620 -0.00005 -0.00246 -0.01252 -0.01498 -0.03117 D10 3.13802 -0.00004 -0.00127 -0.01059 -0.01186 3.12617 D11 0.01519 -0.00001 -0.00151 -0.00435 -0.00585 0.00934 D12 -3.12724 -0.00001 -0.00160 -0.00365 -0.00525 -3.13249 D13 -3.13893 -0.00002 -0.00268 -0.00626 -0.00895 3.13531 D14 0.00182 -0.00001 -0.00278 -0.00557 -0.00834 -0.00653 D15 3.14071 0.00001 0.00061 0.00193 0.00254 -3.13993 D16 -0.00082 0.00001 0.00207 0.00352 0.00559 0.00477 D17 -0.00003 0.00000 0.00071 0.00122 0.00193 0.00191 D18 -3.14156 0.00001 0.00217 0.00281 0.00498 -3.13658 D19 -3.14057 -0.00001 -0.00078 -0.00206 -0.00283 3.13978 D20 0.00134 -0.00001 -0.00145 -0.00266 -0.00412 -0.00278 D21 0.00023 -0.00000 -0.00087 -0.00139 -0.00226 -0.00204 D22 -3.14105 -0.00000 -0.00155 -0.00200 -0.00355 3.13859 D23 -0.00020 0.00000 -0.00025 -0.00021 -0.00046 -0.00066 D24 -3.14154 -0.00000 0.00094 0.00073 0.00168 -3.13986 D25 3.14133 -0.00000 -0.00172 -0.00181 -0.00353 3.13780 D26 -0.00001 -0.00000 -0.00052 -0.00086 -0.00139 -0.00140 D27 0.00024 -0.00000 -0.00007 -0.00068 -0.00075 -0.00051 D28 -3.14115 -0.00000 -0.00042 -0.00103 -0.00145 3.14059 D29 3.14157 -0.00000 -0.00128 -0.00163 -0.00291 3.13867 D30 0.00019 -0.00000 -0.00162 -0.00199 -0.00361 -0.00342 D31 -0.00004 0.00000 -0.00007 0.00052 0.00044 0.00040 D32 3.14125 0.00000 0.00143 0.00192 0.00336 -3.13857 D33 3.14134 0.00000 0.00027 0.00087 0.00114 -3.14070 D34 -0.00055 0.00000 0.00178 0.00228 0.00406 0.00351 D35 -0.00019 0.00000 0.00055 0.00053 0.00108 0.00089 D36 3.14109 0.00000 0.00122 0.00113 0.00235 -3.13975 D37 -3.14149 0.00000 -0.00095 -0.00087 -0.00182 3.13988 D38 -0.00021 0.00000 -0.00028 -0.00027 -0.00055 -0.00076 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.162355 0.001800 NO RMS Displacement 0.033706 0.001200 NO Predicted change in Energy=-1.814699D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002891 0.016924 0.000454 2 6 0 0.001636 -0.006029 1.517843 3 7 0 1.262931 -0.012171 2.072600 4 6 0 1.642122 0.014391 3.428902 5 6 0 0.728284 0.042824 4.486932 6 6 0 1.188992 0.069920 5.798687 7 6 0 2.549980 0.068083 6.062160 8 6 0 3.469219 0.038640 5.023363 9 6 0 3.011801 0.011466 3.714639 10 1 0 3.733087 -0.013281 2.904201 11 1 0 4.531328 0.034356 5.227296 12 35 0 3.171585 0.107321 7.876411 13 1 0 0.476335 0.090202 6.612250 14 1 0 -0.329673 0.040666 4.279447 15 1 0 2.030240 -0.025292 1.418201 16 8 0 -1.024314 -0.006179 2.170567 17 1 0 -0.987422 -0.272109 -0.345333 18 1 0 0.219896 1.025858 -0.357081 19 1 0 0.744256 -0.666558 -0.419556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517563 0.000000 3 N 2.425353 1.377918 0.000000 4 C 3.800176 2.518682 1.408562 0.000000 5 C 4.544817 3.057106 2.473433 1.398334 0.000000 6 C 5.918543 4.443108 3.727725 2.413357 1.390571 7 C 6.575299 5.210602 4.192794 2.785882 2.408434 8 C 6.102911 4.931004 3.684738 2.425115 2.792938 9 C 4.780036 3.726568 2.399041 1.399170 2.410783 10 H 4.727264 3.980674 2.606383 2.155971 3.396620 11 H 6.915701 5.854894 4.542762 3.403253 3.874449 12 Br 8.489965 7.105830 6.110766 4.704066 4.178809 13 H 6.629131 5.117381 4.608431 3.390946 2.140724 14 H 4.291963 2.781798 2.722012 2.147578 1.078113 15 H 2.474254 2.031141 1.008550 2.048202 3.334193 16 O 2.401057 1.215986 2.289350 2.948510 2.905090 17 H 1.088038 2.126136 3.313314 4.608842 5.137472 18 H 1.092186 2.151225 2.840559 4.168868 4.968831 19 H 1.092327 2.177452 2.628325 4.010048 4.957531 6 7 8 9 10 6 C 0.000000 7 C 1.386257 0.000000 8 C 2.408639 1.387432 0.000000 9 C 2.769352 2.393187 1.386625 0.000000 10 H 3.854529 3.373288 2.136158 1.085207 0.000000 11 H 3.391012 2.150320 1.081518 2.144206 2.456874 12 Br 2.872109 1.918187 2.869353 4.165942 5.005268 13 H 1.081747 2.145481 3.388890 3.851096 4.936271 14 H 2.148323 3.386919 3.871046 3.388999 4.289549 15 H 4.461550 4.673886 3.882261 2.497687 2.260095 16 O 4.250620 5.284467 5.322809 4.321423 4.813640 17 H 6.527077 7.326998 6.984347 5.705924 5.736694 18 H 6.304478 6.895889 6.362537 5.040102 4.904924 19 H 6.277479 6.768529 6.127651 4.763722 4.517438 11 12 13 14 15 11 H 0.000000 12 Br 2.978596 0.000000 13 H 4.285345 2.977040 0.000000 14 H 4.952554 5.020100 2.468619 0.000000 15 H 4.557215 6.559629 5.422740 3.709483 0.000000 16 O 6.341166 7.083439 4.689327 2.220832 3.145905 17 H 7.848867 9.221625 7.119116 4.681778 3.503891 18 H 7.124380 8.794690 7.036533 4.771794 2.744792 19 H 6.835213 8.678358 7.077484 4.871768 2.332880 16 17 18 19 16 O 0.000000 17 H 2.530184 0.000000 18 H 3.000360 1.772702 0.000000 19 H 3.205102 1.777584 1.772887 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.119901 0.361066 0.042321 2 6 0 -3.749108 -0.288158 -0.007018 3 7 0 -2.708649 0.615160 -0.018000 4 6 0 -1.320174 0.378171 -0.013581 5 6 0 -0.753929 -0.900368 -0.007031 6 6 0 0.629124 -1.044632 -0.000993 7 6 0 1.448944 0.073224 -0.002226 8 6 0 0.902380 1.348439 -0.010099 9 6 0 -0.476529 1.494384 -0.016256 10 1 0 -0.901205 2.493015 -0.024159 11 1 0 1.540605 2.221558 -0.013882 12 35 0 3.355170 -0.140415 0.007827 13 1 0 1.060250 -2.036749 0.002424 14 1 0 -1.393682 -1.768145 -0.009611 15 1 0 -2.972439 1.588601 -0.016816 16 8 0 -3.597561 -1.494565 -0.022426 17 1 0 -5.859803 -0.383345 -0.244427 18 1 0 -5.336132 0.699043 1.058139 19 1 0 -5.192348 1.218194 -0.630925 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5320126 0.2735167 0.2542763 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 785.8163201377 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 371 RedAO= T EigKep= 1.41D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163642/Gau-439069.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001671 0.000041 0.000018 Ang= -0.19 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3013.94035340 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001395195 -0.001614935 0.000088967 2 6 0.000515580 -0.000528336 0.000375867 3 7 0.000292555 0.000066984 0.000519060 4 6 -0.000131189 -0.000034802 0.000147802 5 6 0.000047799 -0.000091777 -0.000335509 6 6 0.000138466 -0.000120704 0.000149359 7 6 -0.000185765 0.000134265 0.000043359 8 6 0.000046057 -0.000188109 -0.000163389 9 6 0.000144400 -0.000005278 0.000031404 10 1 -0.000005364 0.000072142 0.000023099 11 1 -0.000007441 0.000095235 -0.000003926 12 35 -0.000031075 -0.000043795 -0.000065066 13 1 -0.000012040 0.000076348 -0.000015520 14 1 -0.000059986 0.000097208 -0.000002114 15 1 -0.000090599 0.000109993 0.000089671 16 8 -0.000046978 0.000473078 -0.000037191 17 1 0.000413392 0.000530373 -0.000197363 18 1 0.000077025 0.000476899 -0.000358068 19 1 0.000290357 0.000495211 -0.000290442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614935 RMS 0.000363510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000888618 RMS 0.000219747 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.21D-05 DEPred=-1.81D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 5.0454D-01 6.3188D-01 Trust test= 1.22D+00 RLast= 2.11D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00024 0.01564 0.01759 0.01817 0.01954 Eigenvalues --- 0.02084 0.02159 0.02170 0.02200 0.02218 Eigenvalues --- 0.02242 0.02259 0.02265 0.02342 0.07215 Eigenvalues --- 0.08741 0.15806 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.17186 0.17480 Eigenvalues --- 0.22000 0.22612 0.23000 0.24047 0.24999 Eigenvalues --- 0.25000 0.25809 0.28778 0.32038 0.32667 Eigenvalues --- 0.33559 0.35386 0.35788 0.35816 0.36221 Eigenvalues --- 0.42078 0.42559 0.43520 0.45773 0.46187 Eigenvalues --- 0.46996 0.47493 0.47600 0.49087 0.64595 Eigenvalues --- 0.97102 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.37241014D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67539 2.32461 -2.00000 Iteration 1 RMS(Cart)= 0.04233416 RMS(Int)= 0.00205036 Iteration 2 RMS(Cart)= 0.00213921 RMS(Int)= 0.00000953 Iteration 3 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000894 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86778 0.00075 -0.00062 -0.00041 -0.00103 2.86675 R2 2.05609 -0.00045 0.00027 0.00091 0.00118 2.05727 R3 2.06393 0.00057 -0.00017 -0.00261 -0.00278 2.06115 R4 2.06420 -0.00000 0.00002 -0.00141 -0.00139 2.06281 R5 2.60389 0.00030 -0.00007 -0.00008 -0.00015 2.60374 R6 2.29788 0.00002 0.00001 -0.00005 -0.00004 2.29785 R7 2.66180 -0.00020 0.00024 0.00009 0.00033 2.66212 R8 1.90588 -0.00013 0.00006 -0.00018 -0.00012 1.90576 R9 2.64247 -0.00023 0.00018 0.00044 0.00062 2.64309 R10 2.64405 0.00006 -0.00001 -0.00044 -0.00045 2.64360 R11 2.62780 0.00005 0.00003 -0.00054 -0.00051 2.62729 R12 2.03734 0.00006 -0.00012 0.00011 -0.00001 2.03733 R13 2.61965 -0.00012 0.00001 0.00052 0.00053 2.62018 R14 2.04421 -0.00000 0.00000 0.00001 0.00001 2.04422 R15 2.62187 0.00012 -0.00006 -0.00041 -0.00047 2.62140 R16 3.62485 -0.00007 0.00013 -0.00003 0.00010 3.62495 R17 2.62034 -0.00012 0.00004 0.00038 0.00042 2.62076 R18 2.04377 -0.00001 0.00000 0.00001 0.00001 2.04379 R19 2.05074 -0.00002 0.00001 0.00006 0.00007 2.05081 A1 1.88915 0.00053 -0.00094 -0.00163 -0.00258 1.88657 A2 1.91926 -0.00007 0.00072 -0.00566 -0.00495 1.91431 A3 1.95580 0.00042 -0.00081 0.00553 0.00473 1.96053 A4 1.89885 -0.00042 0.00069 -0.00165 -0.00098 1.89787 A5 1.90638 -0.00003 -0.00030 -0.00251 -0.00281 1.90358 A6 1.89367 -0.00045 0.00069 0.00569 0.00638 1.90005 A7 1.98435 0.00089 -0.00094 0.00094 -0.00004 1.98432 A8 2.13818 -0.00052 0.00014 -0.00038 -0.00029 2.13789 A9 2.16060 -0.00037 0.00074 -0.00069 0.00000 2.16060 A10 2.25752 -0.00028 0.00081 -0.00070 0.00011 2.25762 A11 2.02110 0.00015 -0.00044 0.00055 0.00010 2.02120 A12 2.00447 0.00013 -0.00037 0.00009 -0.00028 2.00419 A13 2.15678 -0.00027 0.00069 -0.00049 0.00020 2.15698 A14 2.04894 0.00013 -0.00047 0.00054 0.00007 2.04901 A15 2.07747 0.00014 -0.00022 -0.00004 -0.00027 2.07720 A16 2.09166 -0.00004 0.00007 0.00005 0.00012 2.09178 A17 2.08937 0.00003 0.00001 -0.00038 -0.00038 2.08899 A18 2.10215 0.00001 -0.00008 0.00033 0.00025 2.10240 A19 2.09964 -0.00004 0.00006 -0.00003 0.00003 2.09966 A20 2.08467 -0.00000 0.00000 0.00025 0.00025 2.08492 A21 2.09888 0.00004 -0.00006 -0.00022 -0.00029 2.09859 A22 2.10389 0.00005 -0.00009 0.00001 -0.00008 2.10381 A23 2.09196 -0.00004 0.00007 -0.00015 -0.00008 2.09187 A24 2.08734 -0.00001 0.00002 0.00014 0.00016 2.08750 A25 2.08118 -0.00003 0.00003 -0.00004 -0.00001 2.08117 A26 2.10547 0.00001 -0.00003 0.00024 0.00021 2.10568 A27 2.09653 0.00001 0.00000 -0.00020 -0.00020 2.09633 A28 2.11254 -0.00009 0.00015 0.00005 0.00021 2.11275 A29 2.09229 0.00006 -0.00011 0.00011 -0.00000 2.09229 A30 2.07835 0.00003 -0.00004 -0.00016 -0.00021 2.07814 D1 2.85465 0.00033 0.00515 -0.10652 -0.10138 2.75327 D2 -0.29821 0.00010 0.00004 -0.11889 -0.11886 -0.41707 D3 -1.35632 0.00009 0.00582 -0.11274 -0.10691 -1.46323 D4 1.77401 -0.00014 0.00071 -0.12511 -0.12439 1.64962 D5 0.75136 -0.00025 0.00665 -0.10575 -0.09910 0.65227 D6 -2.40149 -0.00048 0.00154 -0.11813 -0.11658 -2.51807 D7 3.09899 -0.00006 -0.00279 -0.02112 -0.02391 3.07508 D8 -0.02686 -0.00003 -0.00262 -0.01620 -0.01882 -0.04568 D9 -0.03117 0.00018 0.00240 -0.00856 -0.00616 -0.03734 D10 3.12617 0.00020 0.00258 -0.00365 -0.00107 3.12509 D11 0.00934 0.00001 0.00039 -0.00703 -0.00664 0.00270 D12 -3.13249 0.00002 0.00010 -0.00578 -0.00567 -3.13817 D13 3.13531 -0.00002 0.00022 -0.01191 -0.01169 3.12362 D14 -0.00653 -0.00000 -0.00007 -0.01065 -0.01072 -0.01724 D15 -3.13993 -0.00000 -0.00021 0.00316 0.00295 -3.13698 D16 0.00477 -0.00005 0.00026 0.00530 0.00555 0.01033 D17 0.00191 -0.00002 0.00008 0.00189 0.00197 0.00387 D18 -3.13658 -0.00006 0.00055 0.00402 0.00457 -3.13200 D19 3.13978 0.00001 0.00014 -0.00320 -0.00306 3.13673 D20 -0.00278 0.00004 -0.00012 -0.00386 -0.00398 -0.00676 D21 -0.00204 0.00002 -0.00013 -0.00201 -0.00214 -0.00418 D22 3.13859 0.00005 -0.00039 -0.00267 -0.00306 3.13553 D23 -0.00066 0.00001 -0.00010 -0.00032 -0.00042 -0.00108 D24 -3.13986 -0.00004 0.00040 0.00068 0.00108 -3.13878 D25 3.13780 0.00005 -0.00057 -0.00247 -0.00305 3.13476 D26 -0.00140 0.00001 -0.00007 -0.00148 -0.00155 -0.00295 D27 -0.00051 -0.00001 0.00017 -0.00120 -0.00103 -0.00154 D28 3.14059 0.00001 0.00005 -0.00158 -0.00152 3.13906 D29 3.13867 0.00004 -0.00033 -0.00220 -0.00253 3.13614 D30 -0.00342 0.00006 -0.00045 -0.00258 -0.00303 -0.00645 D31 0.00040 0.00001 -0.00022 0.00109 0.00087 0.00128 D32 -3.13857 -0.00005 0.00034 0.00258 0.00292 -3.13565 D33 -3.14070 -0.00000 -0.00010 0.00147 0.00137 -3.13933 D34 0.00351 -0.00006 0.00046 0.00296 0.00342 0.00693 D35 0.00089 -0.00002 0.00020 0.00052 0.00073 0.00161 D36 -3.13975 -0.00005 0.00046 0.00118 0.00164 -3.13811 D37 3.13988 0.00004 -0.00036 -0.00096 -0.00131 3.13856 D38 -0.00076 0.00001 -0.00010 -0.00030 -0.00040 -0.00116 Item Value Threshold Converged? Maximum Force 0.000889 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.208677 0.001800 NO RMS Displacement 0.042321 0.001200 NO Predicted change in Energy=-2.624603D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004721 0.030332 0.000589 2 6 0 0.002646 -0.017249 1.516861 3 7 0 1.263569 -0.027244 2.072209 4 6 0 1.642495 0.004871 3.428643 5 6 0 0.728591 0.052080 4.486381 6 6 0 1.189088 0.086965 5.797740 7 6 0 2.550183 0.073883 6.061828 8 6 0 3.469139 0.024082 5.023887 9 6 0 3.011685 -0.011071 3.715129 10 1 0 3.733008 -0.053307 2.905398 11 1 0 4.531098 0.008279 5.228070 12 35 0 3.171496 0.126602 7.875892 13 1 0 0.476627 0.120762 6.611033 14 1 0 -0.329247 0.055800 4.278344 15 1 0 2.031166 -0.043685 1.418319 16 8 0 -1.023608 -0.014258 2.169065 17 1 0 -0.950280 -0.356284 -0.351101 18 1 0 0.109469 1.063033 -0.334390 19 1 0 0.811328 -0.564558 -0.431916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517020 0.000000 3 N 2.424793 1.377838 0.000000 4 C 3.799278 2.518830 1.408734 0.000000 5 C 4.543873 3.057752 2.474009 1.398663 0.000000 6 C 5.917169 4.443470 3.728025 2.413490 1.390302 7 C 6.574184 5.211043 4.193168 2.786094 2.408466 8 C 6.102111 4.931279 3.685048 2.425242 2.792902 9 C 4.779263 3.726491 2.399033 1.398931 2.410671 10 H 4.727054 3.980570 2.606341 2.155787 3.396636 11 H 6.914849 5.854964 4.542848 3.403230 3.874414 12 Br 8.488706 7.106305 6.111186 4.704326 4.178771 13 H 6.627884 5.118036 4.608916 3.391206 2.140642 14 H 4.290848 2.782315 2.722314 2.147639 1.078107 15 H 2.474250 2.031083 1.008487 2.048127 3.334497 16 O 2.400362 1.215967 2.289264 2.948730 2.905951 17 H 1.088662 2.124217 3.298761 4.597759 5.136788 18 H 1.090713 2.146055 2.883118 4.198845 4.964390 19 H 1.091590 2.179735 2.600744 3.989863 4.957492 6 7 8 9 10 6 C 0.000000 7 C 1.386540 0.000000 8 C 2.408616 1.387184 0.000000 9 C 2.769249 2.393156 1.386848 0.000000 10 H 3.854458 3.373174 2.136261 1.085245 0.000000 11 H 3.391128 2.150228 1.081526 2.144290 2.456734 12 Br 2.872321 1.918238 2.869326 4.166106 5.005345 13 H 1.081752 2.145567 3.388732 3.850994 4.936198 14 H 2.148227 3.387073 3.870992 3.388733 4.289383 15 H 4.461557 4.673903 3.882329 2.497563 2.260037 16 O 4.251301 5.285202 5.323181 4.321333 4.813430 17 H 6.525459 7.318739 6.968962 5.687756 5.712248 18 H 6.302484 6.917160 6.409207 5.096584 4.987232 19 H 6.275014 6.752772 6.097233 4.727146 4.464892 11 12 13 14 15 11 H 0.000000 12 Br 2.978839 0.000000 13 H 4.285321 2.976948 0.000000 14 H 4.952494 5.020216 2.468823 0.000000 15 H 4.557034 6.559695 5.422906 3.709608 0.000000 16 O 6.341355 7.084251 4.690417 2.221735 3.145811 17 H 7.829787 9.214425 7.122846 4.689057 3.481032 18 H 7.183611 8.812585 7.018659 4.741762 2.826612 19 H 6.797078 8.664166 7.084124 4.885930 2.276551 16 17 18 19 16 O 0.000000 17 H 2.544326 0.000000 18 H 2.951560 1.771386 0.000000 19 H 3.230313 1.775717 1.775154 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.118496 0.361050 0.068984 2 6 0 -3.749555 -0.287261 -0.014929 3 7 0 -2.708908 0.615740 -0.023967 4 6 0 -1.320303 0.378483 -0.020075 5 6 0 -0.753894 -0.900308 -0.008557 6 6 0 0.628869 -1.044633 0.000107 7 6 0 1.448985 0.073351 -0.003907 8 6 0 0.902586 1.348309 -0.018433 9 6 0 -0.476529 1.494280 -0.027392 10 1 0 -0.900963 2.492978 -0.042058 11 1 0 1.540680 2.221498 -0.027114 12 35 0 3.355185 -0.140598 0.012359 13 1 0 1.060166 -2.036667 0.006351 14 1 0 -1.393914 -1.767878 -0.011816 15 1 0 -2.972262 1.589203 -0.016058 16 8 0 -3.598480 -1.493563 -0.039169 17 1 0 -5.850997 -0.344231 -0.319870 18 1 0 -5.359159 0.577644 1.110533 19 1 0 -5.174796 1.287087 -0.506215 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5311245 0.2735078 0.2542875 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 785.8229254084 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 371 RedAO= T EigKep= 1.41D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163642/Gau-439069.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.002177 0.000039 0.000022 Ang= -0.25 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3013.94037215 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.002175486 -0.003863116 0.000514044 2 6 0.001014119 0.001536902 0.000679968 3 7 0.000469069 -0.000346431 0.000761062 4 6 -0.000350595 -0.000175776 0.000305162 5 6 0.000080856 -0.000212226 -0.000665767 6 6 0.000310747 -0.000203684 0.000328767 7 6 -0.000396430 0.000230443 0.000097851 8 6 0.000094185 -0.000303117 -0.000351871 9 6 0.000315905 -0.000002820 0.000078253 10 1 -0.000017027 0.000123654 0.000037694 11 1 -0.000012703 0.000174246 0.000001203 12 35 -0.000044529 -0.000090977 -0.000099926 13 1 -0.000023060 0.000134215 -0.000033470 14 1 -0.000089066 0.000193802 0.000005529 15 1 -0.000152350 0.000127491 0.000138617 16 8 -0.000174700 -0.000142331 -0.000152487 17 1 0.000366074 0.000933334 -0.000404013 18 1 0.000162790 0.001147727 -0.000586034 19 1 0.000622203 0.000738662 -0.000654584 ------------------------------------------------------------------- Cartesian Forces: Max 0.003863116 RMS 0.000734052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001494038 RMS 0.000378307 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.87D-05 DEPred=-2.62D-05 R= 7.14D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 8.4853D-01 8.2864D-01 Trust test= 7.14D-01 RLast= 2.76D-01 DXMaxT set to 8.29D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01574 0.01773 0.01950 0.02036 Eigenvalues --- 0.02136 0.02167 0.02197 0.02215 0.02242 Eigenvalues --- 0.02258 0.02265 0.02326 0.02937 0.07234 Eigenvalues --- 0.09254 0.15840 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16020 0.17338 0.17690 Eigenvalues --- 0.22001 0.22607 0.23000 0.24048 0.24999 Eigenvalues --- 0.25001 0.26301 0.28657 0.31378 0.32403 Eigenvalues --- 0.33007 0.35386 0.35788 0.35816 0.36251 Eigenvalues --- 0.42369 0.42561 0.43723 0.45776 0.46188 Eigenvalues --- 0.47003 0.47516 0.47601 0.49171 0.80480 Eigenvalues --- 0.97116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.14109079D-05. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.15714 0.48851 -0.64565 0.00000 Iteration 1 RMS(Cart)= 0.02717099 RMS(Int)= 0.00088793 Iteration 2 RMS(Cart)= 0.00091648 RMS(Int)= 0.00000584 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86675 0.00110 -0.00133 0.00091 -0.00042 2.86633 R2 2.05727 -0.00052 0.00163 -0.00075 0.00087 2.05814 R3 2.06115 0.00128 -0.00186 0.00148 -0.00038 2.06077 R4 2.06281 0.00032 -0.00041 0.00013 -0.00028 2.06253 R5 2.60374 0.00042 -0.00030 0.00038 0.00007 2.60381 R6 2.29785 0.00007 -0.00003 0.00006 0.00003 2.29787 R7 2.66212 -0.00032 0.00027 0.00005 0.00032 2.66244 R8 1.90576 -0.00021 0.00000 -0.00015 -0.00015 1.90562 R9 2.64309 -0.00042 0.00052 -0.00018 0.00034 2.64343 R10 2.64360 0.00014 -0.00034 0.00015 -0.00019 2.64341 R11 2.62729 0.00016 -0.00039 0.00024 -0.00015 2.62714 R12 2.03733 0.00009 -0.00001 -0.00010 -0.00011 2.03721 R13 2.62018 -0.00025 0.00045 -0.00028 0.00017 2.62035 R14 2.04422 -0.00001 0.00001 -0.00001 0.00000 2.04422 R15 2.62140 0.00025 -0.00038 0.00019 -0.00019 2.62120 R16 3.62495 -0.00011 0.00016 -0.00011 0.00005 3.62499 R17 2.62076 -0.00024 0.00036 -0.00020 0.00016 2.62093 R18 2.04379 -0.00001 0.00002 -0.00002 -0.00000 2.04379 R19 2.05081 -0.00004 0.00007 -0.00006 0.00001 2.05083 A1 1.88657 0.00094 -0.00301 0.00264 -0.00038 1.88619 A2 1.91431 -0.00031 -0.00305 -0.00107 -0.00414 1.91017 A3 1.96053 0.00082 0.00228 0.00191 0.00419 1.96471 A4 1.89787 -0.00066 0.00057 -0.00233 -0.00180 1.89607 A5 1.90358 -0.00005 -0.00260 0.00208 -0.00052 1.90306 A6 1.90005 -0.00076 0.00575 -0.00331 0.00244 1.90250 A7 1.98432 0.00149 -0.00089 0.00167 0.00078 1.98510 A8 2.13789 -0.00099 0.00061 -0.00201 -0.00140 2.13649 A9 2.16060 -0.00049 0.00025 0.00036 0.00061 2.16121 A10 2.25762 -0.00047 0.00015 0.00042 0.00057 2.25820 A11 2.02120 0.00024 0.00003 -0.00024 -0.00022 2.02098 A12 2.00419 0.00023 -0.00021 -0.00017 -0.00039 2.00380 A13 2.15698 -0.00041 0.00020 0.00045 0.00065 2.15763 A14 2.04901 0.00017 0.00008 -0.00055 -0.00046 2.04854 A15 2.07720 0.00024 -0.00028 0.00009 -0.00018 2.07701 A16 2.09178 -0.00007 0.00012 -0.00006 0.00006 2.09183 A17 2.08899 0.00007 -0.00032 0.00023 -0.00010 2.08889 A18 2.10240 0.00001 0.00020 -0.00016 0.00004 2.10244 A19 2.09966 -0.00006 0.00005 -0.00002 0.00003 2.09969 A20 2.08492 -0.00001 0.00018 -0.00006 0.00012 2.08504 A21 2.09859 0.00007 -0.00024 0.00009 -0.00015 2.09844 A22 2.10381 0.00008 -0.00010 0.00006 -0.00005 2.10376 A23 2.09187 -0.00006 -0.00002 -0.00002 -0.00004 2.09184 A24 2.08750 -0.00003 0.00012 -0.00004 0.00008 2.08758 A25 2.08117 -0.00004 0.00000 0.00001 0.00001 2.08117 A26 2.10568 0.00001 0.00014 -0.00006 0.00008 2.10575 A27 2.09633 0.00003 -0.00015 0.00006 -0.00008 2.09624 A28 2.11275 -0.00015 0.00021 -0.00007 0.00014 2.11288 A29 2.09229 0.00009 -0.00005 0.00002 -0.00003 2.09227 A30 2.07814 0.00006 -0.00016 0.00005 -0.00011 2.07803 D1 2.75327 0.00027 -0.07208 0.00140 -0.07069 2.68258 D2 -0.41707 0.00061 -0.07303 0.00216 -0.07088 -0.48795 D3 -1.46323 -0.00015 -0.07495 -0.00046 -0.07540 -1.53863 D4 1.64962 0.00019 -0.07590 0.00029 -0.07559 1.57403 D5 0.65227 -0.00079 -0.06826 -0.00414 -0.07240 0.57987 D6 -2.51807 -0.00046 -0.06920 -0.00338 -0.07259 -2.59066 D7 3.07508 0.00037 -0.01159 0.00558 -0.00601 3.06907 D8 -0.04568 0.00032 -0.00878 0.00489 -0.00389 -0.04956 D9 -0.03734 0.00004 -0.01064 0.00486 -0.00578 -0.04311 D10 3.12509 -0.00001 -0.00783 0.00417 -0.00365 3.12144 D11 0.00270 -0.00001 -0.00482 0.00084 -0.00399 -0.00129 D12 -3.13817 0.00002 -0.00428 0.00087 -0.00341 -3.14158 D13 3.12362 0.00004 -0.00761 0.00152 -0.00609 3.11753 D14 -0.01724 0.00006 -0.00707 0.00156 -0.00552 -0.02276 D15 -3.13698 -0.00002 0.00211 -0.00082 0.00129 -3.13569 D16 0.01033 -0.00010 0.00448 -0.00211 0.00237 0.01269 D17 0.00387 -0.00004 0.00156 -0.00085 0.00071 0.00458 D18 -3.13200 -0.00012 0.00393 -0.00215 0.00178 -3.13022 D19 3.13673 0.00002 -0.00231 0.00093 -0.00138 3.13535 D20 -0.00676 0.00007 -0.00328 0.00166 -0.00162 -0.00838 D21 -0.00418 0.00004 -0.00180 0.00097 -0.00083 -0.00500 D22 3.13553 0.00009 -0.00277 0.00170 -0.00107 3.13446 D23 -0.00108 0.00002 -0.00036 0.00025 -0.00012 -0.00119 D24 -3.13878 -0.00007 0.00125 -0.00093 0.00032 -3.13846 D25 3.13476 0.00010 -0.00276 0.00156 -0.00120 3.13355 D26 -0.00295 0.00002 -0.00114 0.00038 -0.00076 -0.00371 D27 -0.00154 -0.00000 -0.00065 0.00027 -0.00037 -0.00191 D28 3.13906 0.00003 -0.00118 0.00074 -0.00044 3.13863 D29 3.13614 0.00008 -0.00227 0.00146 -0.00081 3.13532 D30 -0.00645 0.00011 -0.00280 0.00192 -0.00088 -0.00732 D31 0.00128 0.00001 0.00042 -0.00017 0.00026 0.00153 D32 -3.13565 -0.00009 0.00263 -0.00171 0.00092 -3.13473 D33 -3.13933 -0.00002 0.00095 -0.00063 0.00032 -3.13901 D34 0.00693 -0.00012 0.00316 -0.00217 0.00099 0.00791 D35 0.00161 -0.00003 0.00081 -0.00046 0.00035 0.00196 D36 -3.13811 -0.00008 0.00178 -0.00118 0.00059 -3.13752 D37 3.13856 0.00007 -0.00138 0.00107 -0.00031 3.13825 D38 -0.00116 0.00002 -0.00042 0.00035 -0.00007 -0.00123 Item Value Threshold Converged? Maximum Force 0.001494 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.140247 0.001800 NO RMS Displacement 0.027174 0.001200 NO Predicted change in Energy=-1.423218D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005785 0.035112 -0.000051 2 6 0 0.003252 -0.017486 1.515832 3 7 0 1.263619 -0.031627 2.072447 4 6 0 1.642188 0.001812 3.429126 5 6 0 0.728757 0.059859 4.486971 6 6 0 1.189679 0.096782 5.798044 7 6 0 2.550767 0.074906 6.062062 8 6 0 3.469073 0.013738 5.024291 9 6 0 3.011120 -0.023604 3.715676 10 1 0 3.732049 -0.075304 2.906135 11 1 0 4.530917 -0.009795 5.228330 12 35 0 3.172645 0.131290 7.875848 13 1 0 0.477701 0.138673 6.611384 14 1 0 -0.329010 0.069284 4.279066 15 1 0 2.031599 -0.050824 1.419202 16 8 0 -1.024072 -0.014545 2.166375 17 1 0 -0.919989 -0.415391 -0.355267 18 1 0 0.035253 1.074989 -0.327168 19 1 0 0.851842 -0.498839 -0.436320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516797 0.000000 3 N 2.425252 1.377877 0.000000 4 C 3.799761 2.519361 1.408905 0.000000 5 C 4.544961 3.059413 2.474747 1.398843 0.000000 6 C 5.918050 4.444998 3.728543 2.413619 1.390225 7 C 6.574780 5.212156 4.193462 2.786253 2.408497 8 C 6.102363 4.931752 3.685034 2.425325 2.792879 9 C 4.779343 3.726476 2.398756 1.398832 2.410610 10 H 4.726854 3.979976 2.605780 2.155686 3.396626 11 H 6.914825 5.855122 4.542611 3.403237 3.874388 12 Br 8.489289 7.107530 6.111496 4.704508 4.178777 13 H 6.629065 5.119974 4.609622 3.391390 2.140647 14 H 4.292331 2.784491 2.723201 2.147690 1.078047 15 H 2.474993 2.030921 1.008410 2.047976 3.334794 16 O 2.399265 1.215981 2.289682 2.950213 2.909143 17 H 1.089123 2.124079 3.287737 4.589166 5.137265 18 H 1.090513 2.142703 2.914040 4.224180 4.968639 19 H 1.091443 2.182362 2.584909 3.977056 4.956419 6 7 8 9 10 6 C 0.000000 7 C 1.386631 0.000000 8 C 2.408574 1.387082 0.000000 9 C 2.769187 2.393147 1.386935 0.000000 10 H 3.854399 3.373108 2.136274 1.085250 0.000000 11 H 3.391136 2.150180 1.081525 2.144316 2.456638 12 Br 2.872388 1.918262 2.869331 4.166186 5.005363 13 H 1.081753 2.145559 3.388625 3.850931 4.936135 14 H 2.148131 3.387067 3.870902 3.388585 4.289294 15 H 4.461487 4.673487 3.881645 2.496797 2.259004 16 O 4.254657 5.288086 5.325115 4.322406 4.813691 17 H 6.525048 7.312226 6.956124 5.672715 5.691560 18 H 6.309343 6.939037 6.446355 5.138801 5.044177 19 H 6.271857 6.741253 6.077080 4.703977 4.432491 11 12 13 14 15 11 H 0.000000 12 Br 2.978952 0.000000 13 H 4.285258 2.976851 0.000000 14 H 4.952398 5.020186 2.468867 0.000000 15 H 4.556065 6.559224 5.423030 3.710219 0.000000 16 O 6.342988 7.087438 4.694348 2.225669 3.145904 17 H 7.813670 9.208678 7.127043 4.696936 3.463167 18 H 7.228506 8.833077 7.015408 4.728798 2.881434 19 H 6.772223 8.653052 7.086362 4.894083 2.243993 16 17 18 19 16 O 0.000000 17 H 2.555423 0.000000 18 H 2.920105 1.770455 0.000000 19 H 3.244629 1.775646 1.776419 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.118555 0.361756 0.077290 2 6 0 -3.750346 -0.286261 -0.016267 3 7 0 -2.708785 0.615753 -0.024413 4 6 0 -1.320108 0.377890 -0.021318 5 6 0 -0.753325 -0.900905 -0.007108 6 6 0 0.629386 -1.044952 0.002073 7 6 0 1.449385 0.073220 -0.004220 8 6 0 0.902776 1.347935 -0.022011 9 6 0 -0.476452 1.493627 -0.031628 10 1 0 -0.900961 2.492248 -0.049413 11 1 0 1.540633 2.221266 -0.033332 12 35 0 3.355626 -0.140463 0.013519 13 1 0 1.060985 -2.036842 0.010100 14 1 0 -1.393178 -1.768526 -0.009716 15 1 0 -2.971346 1.589316 -0.013147 16 8 0 -3.601353 -1.492662 -0.048033 17 1 0 -5.843102 -0.311425 -0.378834 18 1 0 -5.383657 0.500357 1.125970 19 1 0 -5.160524 1.326970 -0.430497 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5318031 0.2734044 0.2542120 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 785.7611805386 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 371 RedAO= T EigKep= 1.42D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163642/Gau-439069.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001388 0.000038 0.000031 Ang= -0.16 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3013.94039126 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.002133187 -0.004203317 0.000538291 2 6 0.001157896 0.001358373 0.000739958 3 7 0.000422700 -0.000269967 0.000874180 4 6 -0.000439159 -0.000213893 0.000361785 5 6 0.000138730 -0.000273710 -0.000887612 6 6 0.000346115 -0.000227093 0.000377508 7 6 -0.000467543 0.000261181 0.000121547 8 6 0.000118282 -0.000347511 -0.000430747 9 6 0.000391178 0.000005354 0.000132405 10 1 -0.000016530 0.000143489 0.000040587 11 1 -0.000010946 0.000196456 0.000003390 12 35 -0.000053070 -0.000103601 -0.000122334 13 1 -0.000031883 0.000150155 -0.000044683 14 1 -0.000170488 0.000229559 -0.000025745 15 1 -0.000171311 0.000171467 0.000162887 16 8 -0.000102950 -0.000028095 -0.000044913 17 1 0.000363781 0.001084668 -0.000417123 18 1 0.000104329 0.001175736 -0.000690455 19 1 0.000554055 0.000890748 -0.000688926 ------------------------------------------------------------------- Cartesian Forces: Max 0.004203317 RMS 0.000781804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001831939 RMS 0.000443859 Search for a local minimum. Step number 6 out of a maximum of 97 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 4 5 6 DE= -1.91D-05 DEPred=-1.42D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 1.3936D+00 5.3831D-01 Trust test= 1.34D+00 RLast= 1.79D-01 DXMaxT set to 8.29D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.01581 0.01777 0.01951 0.02103 Eigenvalues --- 0.02153 0.02177 0.02208 0.02218 0.02242 Eigenvalues --- 0.02260 0.02266 0.02323 0.02758 0.07247 Eigenvalues --- 0.08499 0.15894 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16005 0.16136 0.17130 0.17456 Eigenvalues --- 0.22001 0.22832 0.23043 0.24054 0.24999 Eigenvalues --- 0.25015 0.25681 0.29180 0.30515 0.32470 Eigenvalues --- 0.33091 0.35386 0.35788 0.35816 0.36179 Eigenvalues --- 0.41711 0.42556 0.43452 0.45803 0.46197 Eigenvalues --- 0.47002 0.47495 0.47677 0.49833 0.71401 Eigenvalues --- 0.97102 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-7.95320099D-05. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.68519 -2.00000 -0.50068 0.81549 0.00000 Iteration 1 RMS(Cart)= 0.04279828 RMS(Int)= 0.00223360 Iteration 2 RMS(Cart)= 0.00233169 RMS(Int)= 0.00001463 Iteration 3 RMS(Cart)= 0.00000555 RMS(Int)= 0.00001403 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86633 0.00122 0.00109 -0.00060 0.00048 2.86681 R2 2.05814 -0.00062 -0.00072 0.00149 0.00077 2.05892 R3 2.06077 0.00133 0.00203 0.00014 0.00217 2.06294 R4 2.06253 0.00027 0.00021 -0.00021 -0.00000 2.06253 R5 2.60381 0.00028 0.00052 -0.00074 -0.00021 2.60360 R6 2.29787 0.00006 0.00009 0.00006 0.00015 2.29802 R7 2.66244 -0.00051 0.00016 -0.00029 -0.00013 2.66232 R8 1.90562 -0.00024 -0.00024 -0.00032 -0.00056 1.90506 R9 2.64343 -0.00061 -0.00015 -0.00031 -0.00046 2.64297 R10 2.64341 0.00018 0.00016 -0.00008 0.00009 2.64350 R11 2.62714 0.00016 0.00030 -0.00014 0.00016 2.62730 R12 2.03721 0.00017 -0.00018 0.00029 0.00012 2.03733 R13 2.62035 -0.00027 -0.00034 0.00017 -0.00018 2.62018 R14 2.04422 -0.00001 -0.00001 -0.00001 -0.00002 2.04420 R15 2.62120 0.00033 0.00021 0.00005 0.00026 2.62146 R16 3.62499 -0.00014 -0.00014 -0.00010 -0.00024 3.62475 R17 2.62093 -0.00029 -0.00023 0.00006 -0.00017 2.62076 R18 2.04379 -0.00001 -0.00003 0.00000 -0.00002 2.04377 R19 2.05083 -0.00005 -0.00007 -0.00001 -0.00008 2.05075 A1 1.88619 0.00100 0.00346 -0.00051 0.00293 1.88912 A2 1.91017 -0.00021 -0.00255 -0.00503 -0.00755 1.90262 A3 1.96471 0.00088 0.00363 0.00694 0.01054 1.97525 A4 1.89607 -0.00076 -0.00363 -0.00373 -0.00732 1.88875 A5 1.90306 -0.00007 0.00274 -0.00034 0.00232 1.90538 A6 1.90250 -0.00089 -0.00388 0.00230 -0.00156 1.90093 A7 1.98510 0.00183 0.00245 0.00349 0.00595 1.99105 A8 2.13649 -0.00101 -0.00310 -0.00229 -0.00538 2.13110 A9 2.16121 -0.00081 0.00071 -0.00124 -0.00052 2.16069 A10 2.25820 -0.00087 0.00076 -0.00284 -0.00208 2.25612 A11 2.02098 0.00045 -0.00042 0.00157 0.00116 2.02214 A12 2.00380 0.00043 -0.00035 0.00125 0.00091 2.00471 A13 2.15763 -0.00075 0.00082 -0.00153 -0.00071 2.15692 A14 2.04854 0.00040 -0.00089 0.00107 0.00017 2.04872 A15 2.07701 0.00034 0.00007 0.00046 0.00054 2.07755 A16 2.09183 -0.00009 -0.00007 -0.00014 -0.00020 2.09163 A17 2.08889 0.00006 0.00028 -0.00020 0.00009 2.08899 A18 2.10244 0.00003 -0.00022 0.00033 0.00011 2.10255 A19 2.09969 -0.00008 -0.00002 -0.00011 -0.00014 2.09956 A20 2.08504 -0.00001 -0.00006 0.00007 0.00001 2.08505 A21 2.09844 0.00009 0.00008 0.00005 0.00013 2.09857 A22 2.10376 0.00011 0.00006 0.00015 0.00021 2.10397 A23 2.09184 -0.00007 -0.00003 -0.00013 -0.00015 2.09169 A24 2.08758 -0.00004 -0.00004 -0.00002 -0.00006 2.08753 A25 2.08117 -0.00006 0.00001 -0.00007 -0.00005 2.08112 A26 2.10575 0.00002 -0.00008 0.00006 -0.00001 2.10574 A27 2.09624 0.00004 0.00006 0.00000 0.00007 2.09631 A28 2.11288 -0.00022 -0.00006 -0.00030 -0.00035 2.11253 A29 2.09227 0.00013 0.00002 0.00020 0.00022 2.09249 A30 2.07803 0.00009 0.00004 0.00009 0.00013 2.07817 D1 2.68258 0.00035 -0.01629 -0.09965 -0.11590 2.56668 D2 -0.48795 0.00063 -0.01339 -0.10084 -0.11418 -0.60213 D3 -1.53863 -0.00010 -0.01996 -0.10722 -0.12719 -1.66581 D4 1.57403 0.00018 -0.01705 -0.10841 -0.12547 1.44856 D5 0.57987 -0.00080 -0.02426 -0.10320 -0.12750 0.45237 D6 -2.59066 -0.00051 -0.02135 -0.10439 -0.12578 -2.71645 D7 3.06907 0.00041 0.00730 -0.00024 0.00706 3.07613 D8 -0.04956 0.00036 0.00673 0.00077 0.00750 -0.04206 D9 -0.04311 0.00013 0.00442 0.00099 0.00540 -0.03771 D10 3.12144 0.00007 0.00385 0.00199 0.00584 3.12728 D11 -0.00129 0.00001 0.00015 -0.00422 -0.00407 -0.00536 D12 -3.14158 0.00003 0.00032 -0.00391 -0.00359 3.13802 D13 3.11753 0.00006 0.00071 -0.00521 -0.00450 3.11303 D14 -0.02276 0.00008 0.00089 -0.00490 -0.00401 -0.02677 D15 -3.13569 -0.00002 -0.00083 0.00069 -0.00014 -3.13583 D16 0.01269 -0.00012 -0.00232 0.00142 -0.00089 0.01180 D17 0.00458 -0.00004 -0.00101 0.00038 -0.00063 0.00395 D18 -3.13022 -0.00014 -0.00250 0.00111 -0.00139 -3.13161 D19 3.13535 0.00003 0.00095 -0.00080 0.00016 3.13550 D20 -0.00838 0.00009 0.00188 -0.00098 0.00090 -0.00747 D21 -0.00500 0.00005 0.00112 -0.00050 0.00062 -0.00438 D22 3.13446 0.00010 0.00205 -0.00068 0.00137 3.13582 D23 -0.00119 0.00002 0.00031 -0.00014 0.00017 -0.00102 D24 -3.13846 -0.00007 -0.00116 0.00019 -0.00098 -3.13944 D25 3.13355 0.00012 0.00181 -0.00088 0.00093 3.13449 D26 -0.00371 0.00002 0.00034 -0.00055 -0.00022 -0.00393 D27 -0.00191 0.00000 0.00031 0.00001 0.00032 -0.00160 D28 3.13863 0.00003 0.00093 0.00001 0.00094 3.13956 D29 3.13532 0.00009 0.00179 -0.00032 0.00148 3.13680 D30 -0.00732 0.00012 0.00241 -0.00032 0.00209 -0.00523 D31 0.00153 0.00001 -0.00020 -0.00013 -0.00033 0.00120 D32 -3.13473 -0.00011 -0.00211 0.00037 -0.00174 -3.13647 D33 -3.13901 -0.00002 -0.00082 -0.00013 -0.00095 -3.13996 D34 0.00791 -0.00014 -0.00273 0.00037 -0.00236 0.00556 D35 0.00196 -0.00004 -0.00052 0.00038 -0.00014 0.00182 D36 -3.13752 -0.00009 -0.00144 0.00055 -0.00088 -3.13840 D37 3.13825 0.00008 0.00138 -0.00011 0.00126 3.13951 D38 -0.00123 0.00003 0.00046 0.00006 0.00052 -0.00071 Item Value Threshold Converged? Maximum Force 0.001832 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.238051 0.001800 NO RMS Displacement 0.042856 0.001200 NO Predicted change in Energy=-2.620123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002093 0.032926 -0.000528 2 6 0 0.009000 -0.007728 1.515963 3 7 0 1.269400 -0.030869 2.071922 4 6 0 1.646076 0.001698 3.429080 5 6 0 0.731049 0.073113 4.484401 6 6 0 1.189559 0.107959 5.796465 7 6 0 2.549674 0.071008 6.063313 8 6 0 3.469632 -0.002966 5.027660 9 6 0 3.014163 -0.038279 3.718219 10 1 0 3.736119 -0.099175 2.910290 11 1 0 4.530726 -0.036635 5.234107 12 35 0 3.168117 0.123142 7.878266 13 1 0 0.476404 0.161170 6.608098 14 1 0 -0.326100 0.095106 4.273997 15 1 0 2.037417 -0.056585 1.419400 16 8 0 -1.017574 0.009592 2.167611 17 1 0 -0.871557 -0.514829 -0.352350 18 1 0 -0.090718 1.070152 -0.328057 19 1 0 0.899695 -0.399769 -0.445874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517052 0.000000 3 N 2.430059 1.377764 0.000000 4 C 3.803402 2.517960 1.408837 0.000000 5 C 4.543961 3.056061 2.474002 1.398598 0.000000 6 C 5.917840 4.441824 3.727984 2.413340 1.390309 7 C 6.577370 5.209570 4.192933 2.785764 2.408395 8 C 6.108011 4.930316 3.684859 2.425044 2.792984 9 C 4.786096 3.725837 2.398863 1.398878 2.410820 10 H 4.736376 3.980442 2.606190 2.155829 3.396756 11 H 6.922049 5.854181 4.542653 3.403057 3.874487 12 Br 8.491598 7.104649 6.110849 4.703894 4.178531 13 H 6.626866 5.116329 4.608971 3.391123 2.140721 14 H 4.287556 2.780218 2.722246 2.147577 1.078108 15 H 2.483295 2.031302 1.008115 2.048257 3.334314 16 O 2.396058 1.216059 2.289333 2.947269 2.903314 17 H 1.089531 2.126764 3.270323 4.572142 5.129150 18 H 1.091663 2.138265 2.970196 4.274824 4.982884 19 H 1.091443 2.189941 2.571394 3.966551 4.955772 6 7 8 9 10 6 C 0.000000 7 C 1.386537 0.000000 8 C 2.408755 1.387218 0.000000 9 C 2.769417 2.393149 1.386844 0.000000 10 H 3.854591 3.373154 2.136241 1.085209 0.000000 11 H 3.391245 2.150287 1.081514 2.144268 2.456713 12 Br 2.872075 1.918135 2.869280 4.166023 5.005281 13 H 1.081744 2.145546 3.388826 3.851155 4.936324 14 H 2.148324 3.387080 3.871074 3.388810 4.289413 15 H 4.461461 4.673823 3.882481 2.497786 2.260565 16 O 4.248493 5.282568 5.321190 4.319905 4.812588 17 H 6.514905 7.294434 6.931986 5.647605 5.661119 18 H 6.330457 6.987100 6.520075 5.219315 5.147708 19 H 6.269658 6.731537 6.059836 4.684156 4.404486 11 12 13 14 15 11 H 0.000000 12 Br 2.978893 0.000000 13 H 4.285382 2.976590 0.000000 14 H 4.952567 5.020069 2.469090 0.000000 15 H 4.557299 6.559553 5.422800 3.709170 0.000000 16 O 6.339493 7.081277 4.687523 2.218628 3.145977 17 H 7.786002 9.190702 7.121924 4.698151 3.436745 18 H 7.315763 8.880347 7.018413 4.710097 2.975248 19 H 6.751181 8.643523 7.088889 4.901495 2.211659 16 17 18 19 16 O 0.000000 17 H 2.578089 0.000000 18 H 2.865695 1.767050 0.000000 19 H 3.267079 1.777448 1.776363 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.121822 0.353942 0.069533 2 6 0 -3.748090 -0.283977 -0.016288 3 7 0 -2.708028 0.619618 -0.021033 4 6 0 -1.319540 0.381048 -0.018653 5 6 0 -0.754417 -0.898213 -0.004309 6 6 0 0.628235 -1.043688 0.003972 7 6 0 1.449172 0.073675 -0.003147 8 6 0 0.903899 1.349116 -0.020499 9 6 0 -0.475091 1.496241 -0.029242 10 1 0 -0.898688 2.495224 -0.045844 11 1 0 1.542710 2.221748 -0.030839 12 35 0 3.355085 -0.141996 0.011799 13 1 0 1.058820 -2.036000 0.013030 14 1 0 -1.395301 -1.765152 -0.005407 15 1 0 -2.970903 1.592738 -0.005858 16 8 0 -3.596426 -1.490150 -0.047010 17 1 0 -5.820998 -0.265305 -0.491506 18 1 0 -5.441808 0.370192 1.113120 19 1 0 -5.148264 1.371420 -0.324532 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5335444 0.2734822 0.2542790 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 785.8239333444 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 371 RedAO= T EigKep= 1.42D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163642/Gau-439069.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.002267 0.000090 -0.000024 Ang= -0.26 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3013.94047400 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001172807 -0.002679665 0.000235476 2 6 0.000950992 0.000932423 0.000401596 3 7 0.000089336 -0.000165328 0.000497843 4 6 -0.000347266 -0.000137809 0.000292504 5 6 0.000074718 -0.000249268 -0.000602823 6 6 0.000321938 -0.000184561 0.000308203 7 6 -0.000392618 0.000197071 0.000091996 8 6 0.000088896 -0.000260167 -0.000356078 9 6 0.000309963 0.000038765 0.000139458 10 1 -0.000012894 0.000110087 0.000019651 11 1 -0.000007345 0.000135164 0.000011760 12 35 -0.000025006 -0.000069374 -0.000080231 13 1 -0.000027015 0.000102114 -0.000035754 14 1 -0.000068031 0.000205889 0.000005170 15 1 -0.000079492 0.000069118 0.000062803 16 8 -0.000245368 -0.000034020 0.000014479 17 1 0.000320981 0.000806264 -0.000176248 18 1 0.000020713 0.000490681 -0.000429816 19 1 0.000200305 0.000692616 -0.000399989 ------------------------------------------------------------------- Cartesian Forces: Max 0.002679665 RMS 0.000501027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001055081 RMS 0.000263797 Search for a local minimum. Step number 7 out of a maximum of 97 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 5 6 7 DE= -8.27D-05 DEPred=-2.62D-05 R= 3.16D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 1.3936D+00 9.0522D-01 Trust test= 3.16D+00 RLast= 3.02D-01 DXMaxT set to 9.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00017 0.01498 0.01665 0.01785 0.01952 Eigenvalues --- 0.02113 0.02162 0.02185 0.02213 0.02241 Eigenvalues --- 0.02253 0.02263 0.02268 0.02560 0.06886 Eigenvalues --- 0.07364 0.15649 0.15945 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16035 0.16471 0.17408 Eigenvalues --- 0.22001 0.22834 0.23034 0.23846 0.24078 Eigenvalues --- 0.25002 0.25020 0.29768 0.30488 0.32459 Eigenvalues --- 0.33132 0.35386 0.35727 0.35788 0.35816 Eigenvalues --- 0.37914 0.42557 0.43067 0.45748 0.46229 Eigenvalues --- 0.46857 0.47193 0.47673 0.48245 0.50169 Eigenvalues --- 0.97204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.19562009D-04. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.63420 -0.59566 0.22986 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.06925214 RMS(Int)= 0.01968124 Iteration 2 RMS(Cart)= 0.02583694 RMS(Int)= 0.00083696 Iteration 3 RMS(Cart)= 0.00087043 RMS(Int)= 0.00006156 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00006156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86681 0.00075 0.00104 -0.00022 0.00083 2.86764 R2 2.05892 -0.00061 0.00159 -0.00189 -0.00030 2.05861 R3 2.06294 0.00059 0.00485 -0.00314 0.00170 2.06465 R4 2.06253 0.00005 0.00022 -0.00164 -0.00142 2.06110 R5 2.60360 0.00008 -0.00036 -0.00078 -0.00114 2.60246 R6 2.29802 0.00021 0.00031 0.00049 0.00081 2.29883 R7 2.66232 -0.00022 -0.00021 0.00049 0.00028 2.66260 R8 1.90506 -0.00010 -0.00114 0.00027 -0.00087 1.90419 R9 2.64297 -0.00039 -0.00094 -0.00009 -0.00103 2.64194 R10 2.64350 0.00017 0.00021 0.00026 0.00047 2.64397 R11 2.62730 0.00017 0.00038 0.00025 0.00063 2.62793 R12 2.03733 0.00007 0.00019 -0.00019 0.00000 2.03733 R13 2.62018 -0.00024 -0.00041 -0.00031 -0.00073 2.61945 R14 2.04420 -0.00000 -0.00004 0.00000 -0.00003 2.04417 R15 2.62146 0.00023 0.00055 0.00010 0.00065 2.62211 R16 3.62475 -0.00009 -0.00049 -0.00004 -0.00053 3.62422 R17 2.62076 -0.00024 -0.00038 -0.00028 -0.00066 2.62009 R18 2.04377 -0.00001 -0.00005 0.00001 -0.00004 2.04373 R19 2.05075 -0.00003 -0.00017 0.00003 -0.00014 2.05060 A1 1.88912 0.00059 0.00631 -0.00122 0.00484 1.89396 A2 1.90262 -0.00003 -0.01548 0.00158 -0.01388 1.88874 A3 1.97525 0.00055 0.02152 0.00049 0.02187 1.99711 A4 1.88875 -0.00049 -0.01508 -0.00023 -0.01539 1.87336 A5 1.90538 -0.00003 0.00510 -0.00038 0.00435 1.90974 A6 1.90093 -0.00063 -0.00370 -0.00027 -0.00387 1.89706 A7 1.99105 0.00106 0.01219 -0.00077 0.01142 2.00247 A8 2.13110 -0.00066 -0.01121 0.00007 -0.01114 2.11996 A9 2.16069 -0.00039 -0.00082 0.00070 -0.00012 2.16058 A10 2.25612 -0.00034 -0.00397 0.00190 -0.00207 2.25405 A11 2.02214 0.00016 0.00222 -0.00107 0.00114 2.02329 A12 2.00471 0.00017 0.00174 -0.00075 0.00099 2.00570 A13 2.15692 -0.00032 -0.00123 0.00108 -0.00014 2.15677 A14 2.04872 0.00013 0.00016 -0.00086 -0.00070 2.04801 A15 2.07755 0.00018 0.00107 -0.00022 0.00085 2.07840 A16 2.09163 -0.00006 -0.00041 -0.00003 -0.00043 2.09120 A17 2.08899 0.00006 0.00023 0.00020 0.00043 2.08942 A18 2.10255 0.00000 0.00018 -0.00017 0.00001 2.10256 A19 2.09956 -0.00004 -0.00027 0.00011 -0.00015 2.09940 A20 2.08505 -0.00003 0.00000 -0.00024 -0.00023 2.08482 A21 2.09857 0.00006 0.00027 0.00013 0.00039 2.09896 A22 2.10397 0.00007 0.00042 -0.00002 0.00040 2.10437 A23 2.09169 -0.00002 -0.00029 0.00019 -0.00011 2.09158 A24 2.08753 -0.00004 -0.00012 -0.00017 -0.00029 2.08723 A25 2.08112 -0.00004 -0.00010 -0.00008 -0.00018 2.08094 A26 2.10574 -0.00000 -0.00004 -0.00012 -0.00016 2.10558 A27 2.09631 0.00004 0.00016 0.00020 0.00035 2.09666 A28 2.11253 -0.00011 -0.00070 0.00023 -0.00047 2.11206 A29 2.09249 0.00006 0.00043 -0.00020 0.00023 2.09272 A30 2.07817 0.00005 0.00027 -0.00003 0.00025 2.07841 D1 2.56668 0.00018 -0.23435 -0.02287 -0.25710 2.30958 D2 -0.60213 0.00041 -0.22697 -0.02267 -0.24955 -0.85168 D3 -1.66581 -0.00009 -0.25738 -0.02296 -0.28025 -1.94606 D4 1.44856 0.00014 -0.24999 -0.02275 -0.27269 1.17586 D5 0.45237 -0.00054 -0.25871 -0.02185 -0.28072 0.17165 D6 -2.71645 -0.00032 -0.25132 -0.02164 -0.27316 -2.98961 D7 3.07613 0.00032 0.01742 0.00414 0.02159 3.09773 D8 -0.04206 0.00026 0.01790 -0.00007 0.01786 -0.02420 D9 -0.03771 0.00010 0.01011 0.00394 0.01403 -0.02368 D10 3.12728 0.00003 0.01059 -0.00027 0.01029 3.13757 D11 -0.00536 0.00002 -0.00808 0.00168 -0.00640 -0.01176 D12 3.13802 0.00002 -0.00711 0.00069 -0.00642 3.13160 D13 3.11303 0.00008 -0.00854 0.00585 -0.00269 3.11034 D14 -0.02677 0.00009 -0.00758 0.00486 -0.00272 -0.02949 D15 -3.13583 -0.00004 -0.00048 -0.00237 -0.00285 -3.13868 D16 0.01180 -0.00011 -0.00219 -0.00425 -0.00645 0.00536 D17 0.00395 -0.00004 -0.00146 -0.00137 -0.00283 0.00112 D18 -3.13161 -0.00012 -0.00317 -0.00325 -0.00642 -3.13803 D19 3.13550 0.00004 0.00051 0.00228 0.00279 3.13829 D20 -0.00747 0.00007 0.00213 0.00203 0.00416 -0.00332 D21 -0.00438 0.00005 0.00143 0.00134 0.00277 -0.00162 D22 3.13582 0.00008 0.00305 0.00109 0.00414 3.13996 D23 -0.00102 0.00002 0.00040 0.00091 0.00131 0.00029 D24 -3.13944 -0.00005 -0.00208 -0.00044 -0.00252 3.14122 D25 3.13449 0.00010 0.00213 0.00280 0.00493 3.13942 D26 -0.00393 0.00003 -0.00035 0.00145 0.00110 -0.00283 D27 -0.00160 -0.00000 0.00073 -0.00038 0.00035 -0.00124 D28 3.13956 0.00002 0.00206 -0.00068 0.00139 3.14095 D29 3.13680 0.00007 0.00324 0.00098 0.00422 3.14101 D30 -0.00523 0.00009 0.00456 0.00068 0.00525 0.00002 D31 0.00120 0.00001 -0.00077 0.00033 -0.00044 0.00075 D32 -3.13647 -0.00007 -0.00382 -0.00049 -0.00431 -3.14078 D33 -3.13996 -0.00001 -0.00210 0.00062 -0.00147 -3.14144 D34 0.00556 -0.00009 -0.00514 -0.00020 -0.00534 0.00021 D35 0.00182 -0.00003 -0.00032 -0.00082 -0.00114 0.00069 D36 -3.13840 -0.00006 -0.00193 -0.00057 -0.00249 -3.14089 D37 3.13951 0.00005 0.00271 0.00000 0.00271 -3.14096 D38 -0.00071 0.00002 0.00110 0.00025 0.00135 0.00065 Item Value Threshold Converged? Maximum Force 0.001055 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.498969 0.001800 NO RMS Displacement 0.093063 0.001200 NO Predicted change in Energy=-7.872759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001707 0.027125 -0.002974 2 6 0 0.020725 0.019822 1.514332 3 7 0 1.279243 -0.024473 2.071776 4 6 0 1.651942 0.005198 3.430251 5 6 0 0.735469 0.103423 4.481432 6 6 0 1.190438 0.129741 5.795279 7 6 0 2.547968 0.059369 6.066533 8 6 0 3.469748 -0.039547 5.034124 9 6 0 3.018104 -0.066510 3.723531 10 1 0 3.740976 -0.144576 2.918003 11 1 0 4.529115 -0.095270 5.244509 12 35 0 3.161319 0.097782 7.883261 13 1 0 0.476168 0.206214 6.604046 14 1 0 -0.319836 0.155966 4.267203 15 1 0 2.047752 -0.069188 1.421577 16 8 0 -1.005939 0.071599 2.164810 17 1 0 -0.727360 -0.711363 -0.341788 18 1 0 -0.354761 1.006437 -0.334634 19 1 0 0.963807 -0.172717 -0.469288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517490 0.000000 3 N 2.438869 1.377161 0.000000 4 C 3.810783 2.516312 1.408985 0.000000 5 C 4.545233 3.053118 2.473557 1.398053 0.000000 6 C 5.920429 4.439236 3.727753 2.412852 1.390642 7 C 6.583373 5.206828 4.192228 2.784921 2.408245 8 C 6.117826 4.928307 3.684297 2.424630 2.793240 9 C 4.797381 3.724553 2.398687 1.399127 2.411165 10 H 4.750711 3.979646 2.605888 2.156129 3.396893 11 H 6.933932 5.852610 4.542347 3.402904 3.874728 12 Br 8.497201 7.101596 6.109870 4.702775 4.178184 13 H 6.626700 5.113448 4.608646 3.390550 2.140863 14 H 4.283949 2.777196 2.722042 2.147354 1.078111 15 H 2.497780 2.031099 1.007653 2.048651 3.333856 16 O 2.389508 1.216487 2.289091 2.944500 2.898319 17 H 1.089372 2.130598 3.213030 4.516947 5.105604 18 H 1.092565 2.129101 3.086025 4.382201 5.019813 19 H 1.090689 2.204819 2.564856 3.963784 4.963670 6 7 8 9 10 6 C 0.000000 7 C 1.386153 0.000000 8 C 2.408998 1.387563 0.000000 9 C 2.769661 2.393018 1.386493 0.000000 10 H 3.854765 3.373145 2.136016 1.085133 0.000000 11 H 3.391275 2.150484 1.081493 2.144145 2.456874 12 Br 2.871422 1.917857 2.869072 4.165436 5.004851 13 H 1.081727 2.145424 3.389185 3.851388 4.936491 14 H 2.148634 3.386919 3.871348 3.389236 4.289622 15 H 4.461371 4.673581 3.882453 2.498116 2.260969 16 O 4.243555 5.277675 5.317620 4.317593 4.811156 17 H 6.484520 7.237982 6.853282 5.565173 5.559991 18 H 6.382168 7.092088 6.674167 5.384806 5.355328 19 H 6.275958 6.729071 6.048555 4.670241 4.380319 11 12 13 14 15 11 H 0.000000 12 Br 2.978447 0.000000 13 H 4.285513 2.976271 0.000000 14 H 4.952835 5.019731 2.469206 0.000000 15 H 4.557703 6.559060 5.422519 3.708606 0.000000 16 O 6.336341 7.075833 4.682048 2.213123 3.145988 17 H 7.695246 9.133891 7.108800 4.707562 3.350088 18 H 7.496188 8.984557 7.033923 4.679896 3.164382 19 H 6.735347 8.641025 7.100242 4.918346 2.181978 16 17 18 19 16 O 0.000000 17 H 2.640770 0.000000 18 H 2.746848 1.757759 0.000000 19 H 3.298191 1.779450 1.774023 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.128203 0.343566 0.044949 2 6 0 -3.745378 -0.278601 -0.014052 3 7 0 -2.706315 0.625232 -0.011684 4 6 0 -1.318035 0.384580 -0.009877 5 6 0 -0.755204 -0.895106 0.003445 6 6 0 0.627620 -1.042296 0.007776 7 6 0 1.449487 0.073895 -0.000712 8 6 0 0.905896 1.350466 -0.015100 9 6 0 -0.472574 1.499322 -0.020014 10 1 0 -0.895158 2.498719 -0.031934 11 1 0 1.546075 2.222099 -0.022485 12 35 0 3.354912 -0.143999 0.006467 13 1 0 1.056776 -2.035193 0.018445 14 1 0 -1.397164 -1.761240 0.008003 15 1 0 -2.968599 1.597978 0.006661 16 8 0 -3.592502 -1.485188 -0.038898 17 1 0 -5.750152 -0.122618 -0.718322 18 1 0 -5.569373 0.104054 1.015361 19 1 0 -5.141752 1.426086 -0.087603 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5393723 0.2734466 0.2542528 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 785.8467075275 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 371 RedAO= T EigKep= 1.41D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163642/Gau-439069.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999989 -0.004654 0.000199 -0.000013 Ang= -0.53 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3013.94053955 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000706219 0.000823270 -0.000104602 2 6 0.000341984 0.000690657 0.000018455 3 7 -0.000321769 0.000055717 -0.000043045 4 6 -0.000048748 -0.000222509 0.000002169 5 6 0.000018063 -0.000106400 -0.000145466 6 6 0.000106401 0.000058733 0.000069152 7 6 -0.000126775 -0.000022288 0.000042113 8 6 0.000031312 0.000030920 -0.000116820 9 6 0.000085436 0.000043095 0.000088431 10 1 -0.000006008 0.000008648 -0.000014775 11 1 -0.000002954 -0.000005126 0.000014751 12 35 0.000019046 -0.000008449 0.000016021 13 1 -0.000014411 -0.000017729 -0.000009490 14 1 -0.000018272 0.000015526 -0.000000768 15 1 0.000093619 -0.000068713 -0.000119151 16 8 -0.000023727 -0.000264309 0.000137894 17 1 0.000041567 -0.000475586 -0.000095874 18 1 0.000224844 -0.000236263 -0.000001574 19 1 0.000306611 -0.000299193 0.000262577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823270 RMS 0.000220085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000712607 RMS 0.000150722 Search for a local minimum. Step number 8 out of a maximum of 97 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 7 8 DE= -6.55D-05 DEPred=-7.87D-05 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 6.61D-01 DXNew= 1.5224D+00 1.9841D+00 Trust test= 8.33D-01 RLast= 6.61D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.01210 0.01628 0.01786 0.01953 Eigenvalues --- 0.02118 0.02163 0.02185 0.02213 0.02242 Eigenvalues --- 0.02254 0.02263 0.02270 0.02573 0.06991 Eigenvalues --- 0.07938 0.15754 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16020 0.16217 0.16709 0.17414 Eigenvalues --- 0.22001 0.22834 0.23034 0.24019 0.24442 Eigenvalues --- 0.25002 0.25066 0.29770 0.30463 0.32581 Eigenvalues --- 0.33152 0.35386 0.35788 0.35816 0.35865 Eigenvalues --- 0.38091 0.42557 0.43057 0.45749 0.46222 Eigenvalues --- 0.46783 0.47147 0.47681 0.48080 0.50305 Eigenvalues --- 0.97189 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-3.06988917D-05. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: 0.65404 0.83001 -0.73084 -0.22509 0.47188 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03820194 RMS(Int)= 0.00176145 Iteration 2 RMS(Cart)= 0.00181654 RMS(Int)= 0.00001524 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00001505 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86764 -0.00006 0.00053 -0.00002 0.00052 2.86816 R2 2.05861 0.00032 -0.00029 -0.00016 -0.00045 2.05816 R3 2.06465 -0.00028 0.00187 -0.00196 -0.00009 2.06456 R4 2.06110 0.00021 0.00122 -0.00038 0.00084 2.06194 R5 2.60246 -0.00025 0.00034 -0.00029 0.00006 2.60252 R6 2.29883 0.00008 -0.00020 0.00011 -0.00009 2.29874 R7 2.66260 -0.00005 -0.00039 0.00009 -0.00030 2.66229 R8 1.90419 0.00015 0.00012 0.00029 0.00041 1.90460 R9 2.64194 -0.00009 -0.00024 0.00004 -0.00020 2.64173 R10 2.64397 0.00006 0.00014 0.00003 0.00017 2.64414 R11 2.62793 0.00007 0.00013 0.00001 0.00014 2.62807 R12 2.03733 0.00002 0.00009 -0.00002 0.00006 2.03740 R13 2.61945 -0.00006 -0.00013 -0.00002 -0.00015 2.61930 R14 2.04417 0.00000 -0.00000 0.00001 0.00001 2.04417 R15 2.62211 0.00007 0.00017 -0.00001 0.00015 2.62227 R16 3.62422 0.00002 0.00001 0.00006 0.00007 3.62430 R17 2.62009 -0.00005 -0.00009 -0.00003 -0.00012 2.61997 R18 2.04373 0.00000 -0.00000 0.00001 0.00000 2.04373 R19 2.05060 0.00001 -0.00002 0.00004 0.00001 2.05062 A1 1.89396 0.00006 0.00105 -0.00072 0.00031 1.89427 A2 1.88874 0.00036 0.00450 0.00282 0.00734 1.89608 A3 1.99711 -0.00071 -0.00573 -0.00386 -0.00962 1.98749 A4 1.87336 0.00016 0.00269 0.00243 0.00516 1.87852 A5 1.90974 0.00001 0.00107 -0.00172 -0.00072 1.90902 A6 1.89706 0.00018 -0.00303 0.00149 -0.00154 1.89552 A7 2.00247 -0.00038 -0.00125 -0.00179 -0.00305 1.99943 A8 2.11996 0.00032 0.00173 0.00159 0.00331 2.12327 A9 2.16058 0.00007 -0.00036 0.00020 -0.00017 2.16040 A10 2.25405 0.00007 -0.00048 0.00095 0.00047 2.25452 A11 2.02329 -0.00006 0.00017 -0.00057 -0.00040 2.02289 A12 2.00570 -0.00000 0.00033 -0.00034 -0.00001 2.00569 A13 2.15677 -0.00006 -0.00055 0.00018 -0.00037 2.15640 A14 2.04801 0.00005 0.00041 -0.00005 0.00036 2.04837 A15 2.07840 0.00001 0.00014 -0.00013 0.00001 2.07841 A16 2.09120 -0.00000 -0.00001 0.00003 0.00001 2.09121 A17 2.08942 0.00000 0.00010 -0.00001 0.00009 2.08951 A18 2.10256 -0.00000 -0.00008 -0.00002 -0.00010 2.10246 A19 2.09940 0.00001 -0.00003 0.00005 0.00002 2.09942 A20 2.08482 -0.00002 -0.00006 -0.00007 -0.00013 2.08469 A21 2.09896 0.00001 0.00010 0.00002 0.00012 2.09908 A22 2.10437 -0.00001 0.00001 -0.00005 -0.00004 2.10434 A23 2.09158 0.00003 0.00001 0.00009 0.00010 2.09168 A24 2.08723 -0.00002 -0.00002 -0.00004 -0.00007 2.08717 A25 2.08094 0.00000 0.00004 -0.00001 0.00003 2.08097 A26 2.10558 -0.00002 -0.00007 -0.00003 -0.00009 2.10549 A27 2.09666 0.00001 0.00003 0.00003 0.00006 2.09672 A28 2.11206 -0.00001 -0.00014 0.00010 -0.00003 2.11202 A29 2.09272 -0.00001 0.00004 -0.00010 -0.00006 2.09266 A30 2.07841 0.00002 0.00010 -0.00001 0.00010 2.07851 D1 2.30958 -0.00045 0.09813 -0.00312 0.09508 2.40466 D2 -0.85168 -0.00013 0.10465 -0.00364 0.10104 -0.75064 D3 -1.94606 -0.00003 0.10445 0.00088 0.10533 -1.84073 D4 1.17586 0.00029 0.11096 0.00036 0.11129 1.28715 D5 0.17165 -0.00001 0.10003 0.00230 0.10232 0.27397 D6 -2.98961 0.00031 0.10654 0.00178 0.10828 -2.88133 D7 3.09773 0.00037 0.00871 0.00191 0.01065 3.10838 D8 -0.02420 0.00025 0.00729 -0.00093 0.00639 -0.01782 D9 -0.02368 0.00004 0.00210 0.00243 0.00451 -0.01918 D10 3.13757 -0.00008 0.00067 -0.00041 0.00024 3.13782 D11 -0.01176 0.00002 0.00436 0.00105 0.00541 -0.00635 D12 3.13160 0.00002 0.00400 0.00098 0.00498 3.13658 D13 3.11034 0.00014 0.00577 0.00386 0.00963 3.11997 D14 -0.02949 0.00014 0.00542 0.00379 0.00921 -0.02029 D15 -3.13868 -0.00000 -0.00079 -0.00003 -0.00082 -3.13950 D16 0.00536 -0.00001 -0.00141 -0.00016 -0.00156 0.00379 D17 0.00112 -0.00000 -0.00043 0.00005 -0.00038 0.00074 D18 -3.13803 -0.00001 -0.00105 -0.00008 -0.00113 -3.13916 D19 3.13829 0.00000 0.00089 0.00010 0.00100 3.13929 D20 -0.00332 0.00001 0.00128 -0.00007 0.00121 -0.00211 D21 -0.00162 0.00000 0.00056 0.00004 0.00059 -0.00102 D22 3.13996 0.00001 0.00094 -0.00014 0.00080 3.14076 D23 0.00029 -0.00001 -0.00014 -0.00006 -0.00020 0.00009 D24 3.14122 0.00001 -0.00019 0.00030 0.00012 3.14134 D25 3.13942 -0.00000 0.00048 0.00007 0.00055 3.13997 D26 -0.00283 0.00002 0.00044 0.00043 0.00087 -0.00196 D27 -0.00124 0.00002 0.00061 -0.00001 0.00059 -0.00065 D28 3.14095 0.00001 0.00080 -0.00028 0.00052 3.14147 D29 3.14101 -0.00000 0.00065 -0.00038 0.00027 3.14129 D30 0.00002 -0.00000 0.00084 -0.00064 0.00020 0.00022 D31 0.00075 -0.00002 -0.00048 0.00010 -0.00039 0.00037 D32 -3.14078 -0.00000 -0.00096 0.00042 -0.00054 -3.14132 D33 -3.14144 -0.00001 -0.00067 0.00036 -0.00031 3.14144 D34 0.00021 -0.00000 -0.00115 0.00068 -0.00047 -0.00025 D35 0.00069 0.00001 -0.00010 -0.00011 -0.00021 0.00048 D36 -3.14089 0.00000 -0.00048 0.00007 -0.00042 -3.14131 D37 -3.14096 -0.00001 0.00037 -0.00043 -0.00006 -3.14102 D38 0.00065 -0.00001 -0.00001 -0.00025 -0.00026 0.00038 Item Value Threshold Converged? Maximum Force 0.000713 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.203766 0.001800 NO RMS Displacement 0.038237 0.001200 NO Predicted change in Energy=-1.059281D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002374 0.020474 -0.002046 2 6 0 0.017072 0.022408 1.515593 3 7 0 1.276272 -0.016821 2.071951 4 6 0 1.650422 0.009819 3.429922 5 6 0 0.734038 0.092574 4.482369 6 6 0 1.189944 0.116042 5.796024 7 6 0 2.548279 0.057856 6.065720 8 6 0 3.470135 -0.025190 5.031871 9 6 0 3.017637 -0.049044 3.721581 10 1 0 3.740507 -0.114291 2.914903 11 1 0 4.530215 -0.070895 5.241089 12 35 0 3.162996 0.091295 7.882124 13 1 0 0.475553 0.180417 6.605741 14 1 0 -0.321969 0.136184 4.269431 15 1 0 2.044290 -0.058575 1.420635 16 8 0 -1.009058 0.070437 2.167115 17 1 0 -0.793190 -0.649180 -0.337280 18 1 0 -0.250940 1.026066 -0.349317 19 1 0 0.943346 -0.280546 -0.455442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517765 0.000000 3 N 2.436758 1.377192 0.000000 4 C 3.809232 2.516475 1.408823 0.000000 5 C 4.545049 3.052986 2.473075 1.397946 0.000000 6 C 5.920166 4.439199 3.727443 2.412833 1.390716 7 C 6.582173 5.206911 4.192108 2.784939 2.408252 8 C 6.115613 4.928501 3.684323 2.424629 2.793215 9 C 4.794862 3.724900 2.398889 1.399216 2.411157 10 H 4.747200 3.980041 2.606246 2.156178 3.396851 11 H 6.931318 5.852904 4.542522 3.402947 3.874705 12 Br 8.496159 7.101711 6.109790 4.702831 4.178298 13 H 6.626978 5.113196 4.608178 3.390464 2.140851 14 H 4.284978 2.776961 2.721526 2.147340 1.078144 15 H 2.493813 2.031056 1.007872 2.048669 3.333739 16 O 2.391896 1.216441 2.288975 2.944689 2.898150 17 H 1.089132 2.130890 3.238355 4.538428 5.109955 18 H 1.092518 2.134724 3.046724 4.350929 5.018643 19 H 1.091132 2.198805 2.562831 3.959838 4.956309 6 7 8 9 10 6 C 0.000000 7 C 1.386073 0.000000 8 C 2.408973 1.387645 0.000000 9 C 2.769662 2.393054 1.386428 0.000000 10 H 3.854775 3.373231 2.136023 1.085140 0.000000 11 H 3.391211 2.150502 1.081494 2.144125 2.456963 12 Br 2.871474 1.917894 2.869119 4.165446 5.004905 13 H 1.081730 2.145423 3.389228 3.851392 4.936503 14 H 2.148667 3.386903 3.871358 3.389309 4.289661 15 H 4.461438 4.673797 3.882677 2.498369 2.261215 16 O 4.243427 5.277682 5.317814 4.317976 4.811619 17 H 6.491210 7.256977 6.884264 5.599725 5.605105 18 H 6.377265 7.065816 6.626366 5.330260 5.280833 19 H 6.268885 6.724275 6.046526 4.669453 4.383032 11 12 13 14 15 11 H 0.000000 12 Br 2.978365 0.000000 13 H 4.285524 2.976483 0.000000 14 H 4.952846 5.019815 2.469077 0.000000 15 H 4.558053 6.559330 5.422488 3.708470 0.000000 16 O 6.336627 7.075861 4.681620 2.212724 3.145919 17 H 7.732481 9.151957 7.106580 4.696874 3.389745 18 H 7.437433 8.960211 7.043844 4.704228 3.094714 19 H 6.734986 8.635978 7.091658 4.909084 2.186552 16 17 18 19 16 O 0.000000 17 H 2.614658 0.000000 18 H 2.796497 1.760860 0.000000 19 H 3.288293 1.779161 1.773363 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.127202 0.346075 0.033249 2 6 0 -3.745572 -0.280677 -0.010215 3 7 0 -2.706663 0.623385 -0.010106 4 6 0 -1.318381 0.383693 -0.008189 5 6 0 -0.755211 -0.895760 0.001433 6 6 0 0.627729 -1.042575 0.005185 7 6 0 1.449250 0.073788 -0.000470 8 6 0 0.905236 1.350308 -0.010705 9 6 0 -0.473212 1.498795 -0.014792 10 1 0 -0.896171 2.498077 -0.023068 11 1 0 1.545230 2.222096 -0.015375 12 35 0 3.354796 -0.143430 0.005006 13 1 0 1.057038 -2.035437 0.012875 14 1 0 -1.396857 -1.762176 0.004306 15 1 0 -2.969620 1.596270 0.002358 16 8 0 -3.592202 -1.487281 -0.027948 17 1 0 -5.772807 -0.190654 -0.660527 18 1 0 -5.538577 0.215134 1.036853 19 1 0 -5.137673 1.409404 -0.211270 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5381015 0.2734939 0.2542797 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 785.8630122460 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 371 RedAO= T EigKep= 1.41D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163642/Gau-439069.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.001974 -0.000050 -0.000008 Ang= 0.23 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3013.94054283 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000126538 0.000384332 -0.000014929 2 6 -0.000055007 -0.000397616 -0.000054711 3 7 -0.000061614 0.000102760 -0.000097663 4 6 -0.000025590 0.000050295 0.000002287 5 6 -0.000009449 -0.000057190 -0.000017014 6 6 0.000046177 0.000009832 0.000036052 7 6 -0.000058027 -0.000013614 0.000019719 8 6 0.000011889 0.000010009 -0.000051698 9 6 0.000030408 0.000038189 0.000028903 10 1 -0.000003884 0.000008118 -0.000009237 11 1 -0.000002212 -0.000011134 0.000008520 12 35 0.000012871 0.000002477 0.000009470 13 1 -0.000005071 -0.000014870 -0.000002110 14 1 0.000013427 0.000022563 0.000002526 15 1 0.000005237 -0.000095589 0.000007198 16 8 -0.000046859 0.000173312 0.000056110 17 1 -0.000007904 -0.000124251 0.000081701 18 1 -0.000030514 -0.000034782 0.000028471 19 1 0.000059585 -0.000052840 -0.000033596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397616 RMS 0.000088968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171781 RMS 0.000043901 Search for a local minimum. Step number 9 out of a maximum of 97 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 7 8 9 DE= -3.28D-06 DEPred=-1.06D-05 R= 3.10D-01 Trust test= 3.10D-01 RLast= 2.56D-01 DXMaxT set to 1.52D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00027 0.01206 0.01700 0.01839 0.01956 Eigenvalues --- 0.02118 0.02164 0.02185 0.02214 0.02242 Eigenvalues --- 0.02253 0.02263 0.02270 0.03485 0.07108 Eigenvalues --- 0.07533 0.15663 0.15965 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16136 0.16766 0.17413 Eigenvalues --- 0.22001 0.22834 0.23024 0.24033 0.24232 Eigenvalues --- 0.24996 0.25028 0.29622 0.30474 0.32364 Eigenvalues --- 0.33121 0.35386 0.35788 0.35816 0.35920 Eigenvalues --- 0.38361 0.42557 0.43053 0.45760 0.46068 Eigenvalues --- 0.46723 0.47131 0.47669 0.47979 0.50002 Eigenvalues --- 0.97122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.67544947D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.77108 0.32859 0.44586 -0.32852 -0.21700 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04616399 RMS(Int)= 0.00262653 Iteration 2 RMS(Cart)= 0.00272138 RMS(Int)= 0.00002573 Iteration 3 RMS(Cart)= 0.00000697 RMS(Int)= 0.00002516 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86816 -0.00006 0.00013 -0.00047 -0.00033 2.86783 R2 2.05816 0.00006 0.00068 0.00028 0.00097 2.05913 R3 2.06456 -0.00003 0.00129 -0.00174 -0.00044 2.06412 R4 2.06194 0.00008 -0.00039 -0.00005 -0.00044 2.06150 R5 2.60252 -0.00007 -0.00023 -0.00046 -0.00069 2.60183 R6 2.29874 0.00008 0.00019 0.00010 0.00029 2.29903 R7 2.66229 0.00003 0.00010 0.00001 0.00011 2.66240 R8 1.90460 0.00000 -0.00052 0.00024 -0.00028 1.90432 R9 2.64173 0.00000 -0.00023 0.00002 -0.00021 2.64152 R10 2.64414 0.00002 0.00001 0.00002 0.00004 2.64417 R11 2.62807 0.00004 0.00009 0.00000 0.00009 2.62816 R12 2.03740 -0.00001 0.00002 0.00003 0.00006 2.03745 R13 2.61930 -0.00003 -0.00010 0.00002 -0.00007 2.61923 R14 2.04417 0.00000 -0.00001 0.00001 -0.00000 2.04417 R15 2.62227 0.00003 0.00013 0.00001 0.00014 2.62240 R16 3.62430 0.00001 -0.00019 0.00012 -0.00007 3.62423 R17 2.61997 -0.00002 -0.00010 -0.00000 -0.00010 2.61987 R18 2.04373 0.00000 -0.00002 0.00001 -0.00001 2.04372 R19 2.05062 0.00000 -0.00006 0.00005 -0.00001 2.05061 A1 1.89427 -0.00017 0.00193 -0.00213 -0.00031 1.89396 A2 1.89608 0.00002 -0.00808 0.00252 -0.00556 1.89052 A3 1.98749 0.00003 0.01104 -0.00311 0.00787 1.99537 A4 1.87852 0.00008 -0.00710 0.00278 -0.00435 1.87417 A5 1.90902 0.00002 0.00175 -0.00197 -0.00036 1.90866 A6 1.89552 0.00004 -0.00036 0.00228 0.00196 1.89748 A7 1.99943 -0.00014 0.00525 -0.00201 0.00324 2.00266 A8 2.12327 0.00009 -0.00511 0.00199 -0.00312 2.12015 A9 2.16040 0.00005 -0.00012 0.00000 -0.00013 2.16027 A10 2.25452 0.00006 -0.00132 0.00038 -0.00094 2.25358 A11 2.02289 -0.00002 0.00079 -0.00020 0.00060 2.02349 A12 2.00569 -0.00004 0.00051 -0.00015 0.00037 2.00605 A13 2.15640 0.00006 -0.00018 -0.00008 -0.00025 2.15615 A14 2.04837 -0.00004 -0.00016 0.00017 0.00001 2.04838 A15 2.07841 -0.00001 0.00033 -0.00009 0.00024 2.07865 A16 2.09121 0.00000 -0.00014 0.00004 -0.00011 2.09111 A17 2.08951 -0.00000 0.00005 -0.00008 -0.00003 2.08948 A18 2.10246 -0.00000 0.00009 0.00004 0.00014 2.10260 A19 2.09942 0.00000 -0.00009 0.00003 -0.00005 2.09937 A20 2.08469 -0.00001 0.00004 -0.00006 -0.00002 2.08466 A21 2.09908 0.00000 0.00005 0.00003 0.00008 2.09915 A22 2.10434 -0.00001 0.00015 -0.00006 0.00010 2.10443 A23 2.09168 0.00002 -0.00012 0.00012 -0.00000 2.09168 A24 2.08717 -0.00001 -0.00003 -0.00006 -0.00009 2.08707 A25 2.08097 0.00001 -0.00005 0.00001 -0.00005 2.08092 A26 2.10549 -0.00001 0.00002 -0.00005 -0.00003 2.10546 A27 2.09672 0.00000 0.00004 0.00004 0.00008 2.09681 A28 2.11202 0.00001 -0.00020 0.00007 -0.00013 2.11189 A29 2.09266 -0.00001 0.00015 -0.00011 0.00004 2.09270 A30 2.07851 0.00000 0.00005 0.00004 0.00009 2.07860 D1 2.40466 -0.00001 -0.12596 -0.00294 -0.12884 2.27581 D2 -0.75064 -0.00011 -0.12567 -0.00425 -0.12989 -0.88053 D3 -1.84073 -0.00000 -0.13779 0.00057 -0.13718 -1.97791 D4 1.28715 -0.00011 -0.13750 -0.00074 -0.13822 1.14893 D5 0.27397 0.00007 -0.13667 0.00324 -0.13349 0.14049 D6 -2.88133 -0.00003 -0.13638 0.00193 -0.13453 -3.01586 D7 3.10838 -0.00005 0.00226 0.00029 0.00257 3.11095 D8 -0.01782 -0.00008 0.00357 -0.00302 0.00056 -0.01726 D9 -0.01918 0.00005 0.00206 0.00162 0.00367 -0.01551 D10 3.13782 0.00003 0.00336 -0.00170 0.00165 3.13947 D11 -0.00635 0.00004 -0.00496 0.00229 -0.00267 -0.00902 D12 3.13658 0.00002 -0.00448 0.00168 -0.00280 3.13378 D13 3.11997 0.00006 -0.00625 0.00558 -0.00068 3.11929 D14 -0.02029 0.00005 -0.00576 0.00497 -0.00080 -0.02108 D15 -3.13950 -0.00002 0.00011 -0.00067 -0.00056 -3.14005 D16 0.00379 -0.00002 -0.00026 -0.00037 -0.00063 0.00317 D17 0.00074 -0.00001 -0.00039 -0.00005 -0.00043 0.00030 D18 -3.13916 -0.00001 -0.00075 0.00025 -0.00050 -3.13966 D19 3.13929 0.00002 -0.00016 0.00058 0.00041 3.13971 D20 -0.00211 0.00002 0.00028 0.00008 0.00036 -0.00174 D21 -0.00102 0.00001 0.00030 -0.00000 0.00030 -0.00073 D22 3.14076 0.00000 0.00074 -0.00050 0.00025 3.14101 D23 0.00009 0.00000 0.00025 -0.00002 0.00023 0.00031 D24 3.14134 0.00001 -0.00074 0.00082 0.00007 3.14141 D25 3.13997 0.00000 0.00061 -0.00032 0.00029 3.14026 D26 -0.00196 0.00001 -0.00037 0.00051 0.00014 -0.00182 D27 -0.00065 0.00000 -0.00001 0.00014 0.00013 -0.00052 D28 3.14147 0.00000 0.00043 -0.00029 0.00014 -3.14158 D29 3.14129 -0.00000 0.00099 -0.00071 0.00028 3.14157 D30 0.00022 -0.00001 0.00143 -0.00113 0.00029 0.00051 D31 0.00037 -0.00001 -0.00008 -0.00018 -0.00027 0.00010 D32 -3.14132 0.00000 -0.00106 0.00080 -0.00026 -3.14158 D33 3.14144 -0.00000 -0.00052 0.00024 -0.00028 3.14116 D34 -0.00025 0.00001 -0.00150 0.00122 -0.00027 -0.00053 D35 0.00048 0.00000 -0.00007 0.00012 0.00005 0.00053 D36 -3.14131 0.00001 -0.00051 0.00061 0.00010 -3.14121 D37 -3.14102 -0.00001 0.00090 -0.00086 0.00005 -3.14097 D38 0.00038 -0.00000 0.00046 -0.00037 0.00010 0.00048 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.240306 0.001800 NO RMS Displacement 0.046194 0.001200 NO Predicted change in Energy=-5.819759D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002661 0.023086 -0.002496 2 6 0 0.021525 0.032134 1.514873 3 7 0 1.279853 -0.017341 2.071489 4 6 0 1.652678 0.009442 3.429881 5 6 0 0.735884 0.106592 4.480589 6 6 0 1.190240 0.128428 5.794858 7 6 0 2.547379 0.054673 6.066566 8 6 0 3.469695 -0.042364 5.034252 9 6 0 3.018754 -0.064782 3.723456 10 1 0 3.741822 -0.141077 2.917934 11 1 0 4.528853 -0.099975 5.245175 12 35 0 3.160008 0.085801 7.883680 13 1 0 0.475551 0.203926 6.603346 14 1 0 -0.319208 0.162561 4.265868 15 1 0 2.047777 -0.069759 1.421063 16 8 0 -1.004124 0.095113 2.166161 17 1 0 -0.710299 -0.736841 -0.332771 18 1 0 -0.378105 0.989720 -0.345638 19 1 0 0.967551 -0.160304 -0.466304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517589 0.000000 3 N 2.438830 1.376829 0.000000 4 C 3.810714 2.515637 1.408880 0.000000 5 C 4.544279 3.051446 2.472857 1.397832 0.000000 6 C 5.919748 4.437728 3.727298 2.412700 1.390762 7 C 6.583101 5.205608 4.191950 2.784716 2.408222 8 C 6.118037 4.927622 3.684291 2.424509 2.793287 9 C 4.797852 3.724327 2.398963 1.399235 2.411246 10 H 4.751528 3.979848 2.606352 2.156217 3.396895 11 H 6.934538 5.852231 4.542589 3.402888 3.874774 12 Br 8.496952 7.100328 6.109598 4.702574 4.178258 13 H 6.625598 5.111576 4.607992 3.390330 2.140876 14 H 4.282358 2.775082 2.721150 2.147243 1.078173 15 H 2.497886 2.030980 1.007724 2.048835 3.333595 16 O 2.389810 1.216593 2.288703 2.943284 2.895571 17 H 1.089643 2.130886 3.202944 4.505346 5.096200 18 H 1.092284 2.130299 3.099274 4.397677 5.031237 19 H 1.090898 2.203874 2.560930 3.959604 4.959501 6 7 8 9 10 6 C 0.000000 7 C 1.386034 0.000000 8 C 2.409068 1.387716 0.000000 9 C 2.769747 2.393037 1.386376 0.000000 10 H 3.854854 3.373263 2.136025 1.085134 0.000000 11 H 3.391262 2.150544 1.081491 2.144124 2.457063 12 Br 2.871408 1.917860 2.869071 4.165344 5.004860 13 H 1.081727 2.145432 3.389338 3.851474 4.936580 14 H 2.148815 3.386956 3.871459 3.389378 4.289649 15 H 4.461471 4.673947 3.883006 2.498766 2.261746 16 O 4.240728 5.275221 5.316004 4.316744 4.810920 17 H 6.473683 7.224297 6.838098 5.550719 5.544673 18 H 6.395874 7.109791 6.694324 5.404456 5.376188 19 H 6.271770 6.724616 6.044068 4.665903 4.376073 11 12 13 14 15 11 H 0.000000 12 Br 2.978247 0.000000 13 H 4.285585 2.976494 0.000000 14 H 4.952945 5.019901 2.469243 0.000000 15 H 4.558561 6.559472 5.422440 3.708032 0.000000 16 O 6.334999 7.073196 4.678663 2.209621 3.145863 17 H 7.679049 9.119544 7.099367 4.702058 3.335853 18 H 7.518168 9.003165 7.045181 4.685471 3.182551 19 H 6.731085 8.636531 7.096103 4.914615 2.176520 16 17 18 19 16 O 0.000000 17 H 2.650121 0.000000 18 H 2.738860 1.758275 0.000000 19 H 3.298880 1.779159 1.774233 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.128380 0.342532 0.030312 2 6 0 -3.744459 -0.278888 -0.010616 3 7 0 -2.706326 0.625508 -0.008048 4 6 0 -1.318081 0.385267 -0.006297 5 6 0 -0.755778 -0.894441 0.003553 6 6 0 0.627130 -1.042008 0.006444 7 6 0 1.449169 0.073924 -0.000022 8 6 0 0.905863 1.350824 -0.010071 9 6 0 -0.472454 1.500041 -0.013469 10 1 0 -0.894969 2.499506 -0.021696 11 1 0 1.546389 2.222216 -0.015131 12 35 0 3.354577 -0.144226 0.004036 13 1 0 1.055885 -2.035105 0.014247 14 1 0 -1.398025 -1.760445 0.007331 15 1 0 -2.969223 1.598251 0.004828 16 8 0 -3.590203 -1.485544 -0.027476 17 1 0 -5.733116 -0.107341 -0.756600 18 1 0 -5.591997 0.085554 0.985355 19 1 0 -5.137284 1.427552 -0.082437 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5393060 0.2735257 0.2543107 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 785.9003532403 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 371 RedAO= T EigKep= 1.41D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163642/Gau-439069.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002325 0.000089 -0.000009 Ang= -0.27 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3013.94055239 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000372654 0.000734517 -0.000113744 2 6 0.000038429 0.000469398 -0.000028430 3 7 -0.000063099 0.000023202 -0.000097514 4 6 0.000024080 -0.000126716 -0.000040909 5 6 -0.000036434 -0.000054675 0.000092072 6 6 0.000032843 0.000038203 0.000007866 7 6 -0.000019195 -0.000022075 0.000004605 8 6 -0.000003859 0.000030957 -0.000007127 9 6 -0.000002189 0.000041697 0.000010571 10 1 -0.000004204 -0.000003168 -0.000009529 11 1 -0.000001847 -0.000016172 0.000007536 12 35 0.000015595 0.000005298 0.000020205 13 1 -0.000000852 -0.000017052 0.000002511 14 1 0.000054398 -0.000004712 0.000025159 15 1 0.000045677 -0.000071699 -0.000050491 16 8 -0.000033714 -0.000192939 -0.000021916 17 1 0.000041795 -0.000369781 -0.000059705 18 1 0.000133951 -0.000204424 0.000058809 19 1 0.000151279 -0.000259859 0.000200032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000734517 RMS 0.000154167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000461744 RMS 0.000119151 Search for a local minimum. Step number 10 out of a maximum of 97 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 8 9 10 DE= -9.55D-06 DEPred=-5.82D-06 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 2.5603D+00 9.8359D-01 Trust test= 1.64D+00 RLast= 3.28D-01 DXMaxT set to 1.52D+00 ITU= 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00998 0.01711 0.01841 0.01956 Eigenvalues --- 0.02119 0.02164 0.02185 0.02214 0.02241 Eigenvalues --- 0.02253 0.02263 0.02271 0.03470 0.06408 Eigenvalues --- 0.07427 0.15516 0.15879 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16044 0.16796 0.17413 Eigenvalues --- 0.22001 0.22875 0.23082 0.23924 0.24107 Eigenvalues --- 0.24993 0.25108 0.29877 0.30909 0.32382 Eigenvalues --- 0.33236 0.35386 0.35788 0.35815 0.35827 Eigenvalues --- 0.38611 0.42558 0.43146 0.45739 0.46240 Eigenvalues --- 0.46972 0.47375 0.47604 0.49360 0.51608 Eigenvalues --- 0.97144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.85768975D-05. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.15413 -1.67592 -0.74126 0.57131 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02107468 RMS(Int)= 0.00040441 Iteration 2 RMS(Cart)= 0.00049762 RMS(Int)= 0.00001900 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00001900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86783 -0.00008 0.00016 0.00031 0.00047 2.86830 R2 2.05913 0.00025 0.00060 0.00061 0.00122 2.06034 R3 2.06412 -0.00025 -0.00200 0.00015 -0.00185 2.06227 R4 2.06150 0.00009 0.00042 -0.00002 0.00040 2.06190 R5 2.60183 0.00003 -0.00134 0.00108 -0.00026 2.60157 R6 2.29903 0.00001 0.00047 -0.00025 0.00022 2.29925 R7 2.66240 0.00012 -0.00023 0.00041 0.00018 2.66258 R8 1.90432 0.00007 0.00037 -0.00024 0.00014 1.90446 R9 2.64152 0.00009 -0.00071 0.00060 -0.00012 2.64140 R10 2.64417 0.00001 0.00041 -0.00018 0.00023 2.64440 R11 2.62816 0.00003 0.00045 -0.00012 0.00033 2.62849 R12 2.03745 -0.00006 0.00016 -0.00027 -0.00011 2.03735 R13 2.61923 -0.00002 -0.00045 0.00012 -0.00032 2.61890 R14 2.04417 0.00000 0.00000 0.00000 0.00001 2.04417 R15 2.62240 -0.00001 0.00052 -0.00026 0.00026 2.62266 R16 3.62423 0.00002 0.00005 0.00003 0.00008 3.62431 R17 2.61987 0.00001 -0.00044 0.00019 -0.00025 2.61962 R18 2.04372 0.00000 -0.00000 -0.00000 -0.00000 2.04372 R19 2.05061 0.00000 0.00002 -0.00001 0.00002 2.05062 A1 1.89396 0.00001 -0.00089 0.00040 -0.00043 1.89353 A2 1.89052 0.00020 0.00439 -0.00022 0.00416 1.89468 A3 1.99537 -0.00046 -0.00432 -0.00039 -0.00467 1.99070 A4 1.87417 0.00013 0.00239 0.00025 0.00266 1.87683 A5 1.90866 -0.00003 -0.00264 -0.00136 -0.00390 1.90475 A6 1.89748 0.00018 0.00132 0.00137 0.00265 1.90013 A7 2.00266 -0.00039 -0.00060 -0.00028 -0.00091 2.00175 A8 2.12015 0.00016 0.00105 -0.00047 0.00055 2.12069 A9 2.16027 0.00023 -0.00030 0.00079 0.00046 2.16073 A10 2.25358 0.00032 -0.00018 0.00153 0.00132 2.25490 A11 2.02349 -0.00017 -0.00001 -0.00053 -0.00058 2.02291 A12 2.00605 -0.00015 0.00036 -0.00100 -0.00067 2.00538 A13 2.15615 0.00023 -0.00081 0.00140 0.00059 2.15674 A14 2.04838 -0.00015 0.00047 -0.00095 -0.00047 2.04791 A15 2.07865 -0.00008 0.00034 -0.00045 -0.00011 2.07854 A16 2.09111 0.00002 -0.00015 0.00018 0.00003 2.09114 A17 2.08948 0.00001 0.00013 -0.00001 0.00011 2.08960 A18 2.10260 -0.00002 0.00002 -0.00017 -0.00015 2.10245 A19 2.09937 0.00002 -0.00002 0.00004 0.00001 2.09938 A20 2.08466 -0.00001 -0.00034 0.00016 -0.00018 2.08449 A21 2.09915 -0.00001 0.00036 -0.00020 0.00016 2.09932 A22 2.10443 -0.00002 0.00007 -0.00011 -0.00003 2.10440 A23 2.09168 0.00002 0.00025 -0.00001 0.00024 2.09192 A24 2.08707 -0.00001 -0.00032 0.00011 -0.00021 2.08686 A25 2.08092 0.00002 -0.00004 0.00007 0.00003 2.08096 A26 2.10546 -0.00002 -0.00026 0.00004 -0.00022 2.10524 A27 2.09681 -0.00000 0.00030 -0.00011 0.00019 2.09699 A28 2.11189 0.00005 -0.00020 0.00027 0.00006 2.11195 A29 2.09270 -0.00003 -0.00011 -0.00010 -0.00021 2.09249 A30 2.07860 -0.00001 0.00032 -0.00017 0.00015 2.07874 D1 2.27581 -0.00031 -0.05966 -0.00404 -0.06374 2.21208 D2 -0.88053 -0.00010 -0.05045 -0.00127 -0.05174 -0.93227 D3 -1.97791 -0.00004 -0.05490 -0.00365 -0.05857 -2.03648 D4 1.14893 0.00017 -0.04569 -0.00087 -0.04658 1.10235 D5 0.14049 0.00003 -0.05297 -0.00231 -0.05523 0.08525 D6 -3.01586 0.00024 -0.04375 0.00046 -0.04324 -3.05910 D7 3.11095 0.00022 0.02444 0.00085 0.02528 3.13623 D8 -0.01726 0.00014 0.01166 0.00072 0.01237 -0.00489 D9 -0.01551 0.00000 0.01495 -0.00198 0.01297 -0.00254 D10 3.13947 -0.00007 0.00217 -0.00211 0.00007 3.13954 D11 -0.00902 0.00002 0.00587 0.00072 0.00659 -0.00243 D12 3.13378 0.00002 0.00456 0.00118 0.00574 3.13952 D13 3.11929 0.00009 0.01854 0.00085 0.01939 3.13868 D14 -0.02108 0.00009 0.01723 0.00131 0.01854 -0.00254 D15 -3.14005 0.00000 -0.00303 0.00142 -0.00161 3.14152 D16 0.00317 0.00000 -0.00472 0.00152 -0.00320 -0.00003 D17 0.00030 0.00000 -0.00169 0.00095 -0.00075 -0.00044 D18 -3.13966 0.00000 -0.00338 0.00105 -0.00233 3.14119 D19 3.13971 -0.00000 0.00306 -0.00115 0.00191 -3.14157 D20 -0.00174 -0.00000 0.00314 -0.00108 0.00206 0.00032 D21 -0.00073 -0.00000 0.00180 -0.00070 0.00110 0.00037 D22 3.14101 -0.00000 0.00189 -0.00064 0.00125 -3.14093 D23 0.00031 -0.00001 0.00021 -0.00035 -0.00014 0.00017 D24 3.14141 0.00001 0.00049 -0.00035 0.00015 3.14156 D25 3.14026 -0.00000 0.00191 -0.00045 0.00146 -3.14146 D26 -0.00182 0.00001 0.00220 -0.00045 0.00175 -0.00007 D27 -0.00052 0.00001 0.00123 -0.00052 0.00071 0.00018 D28 -3.14158 0.00000 0.00094 -0.00055 0.00039 -3.14118 D29 3.14157 -0.00001 0.00094 -0.00052 0.00042 -3.14120 D30 0.00051 -0.00001 0.00065 -0.00055 0.00010 0.00061 D31 0.00010 -0.00000 -0.00113 0.00077 -0.00036 -0.00026 D32 -3.14158 0.00001 -0.00125 0.00064 -0.00062 3.14098 D33 3.14116 -0.00000 -0.00084 0.00080 -0.00005 3.14111 D34 -0.00053 0.00001 -0.00097 0.00067 -0.00031 -0.00083 D35 0.00053 0.00000 -0.00040 -0.00015 -0.00055 -0.00002 D36 -3.14121 0.00000 -0.00048 -0.00022 -0.00070 3.14128 D37 -3.14097 -0.00001 -0.00027 -0.00002 -0.00029 -3.14126 D38 0.00048 -0.00001 -0.00036 -0.00009 -0.00044 0.00004 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.085136 0.001800 NO RMS Displacement 0.021055 0.001200 NO Predicted change in Energy=-8.077801D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002197 0.016605 -0.003098 2 6 0 0.020822 0.056923 1.514031 3 7 0 1.277951 -0.003529 2.071932 4 6 0 1.651193 0.017185 3.430417 5 6 0 0.735469 0.111325 4.482248 6 6 0 1.190856 0.125164 5.796454 7 6 0 2.547801 0.046251 6.066804 8 6 0 3.469251 -0.047231 5.033204 9 6 0 3.017426 -0.061268 3.722736 10 1 0 3.739703 -0.134123 2.916173 11 1 0 4.528385 -0.108286 5.243270 12 35 0 3.162167 0.065682 7.883540 13 1 0 0.476781 0.198243 6.605712 14 1 0 -0.319502 0.172687 4.268686 15 1 0 2.045192 -0.072086 1.422089 16 8 0 -1.004700 0.139471 2.163547 17 1 0 -0.674653 -0.781893 -0.317634 18 1 0 -0.415520 0.957876 -0.369317 19 1 0 0.976747 -0.139962 -0.458810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517839 0.000000 3 N 2.438224 1.376693 0.000000 4 C 3.810870 2.516392 1.408978 0.000000 5 C 4.546587 3.053522 2.473277 1.397770 0.000000 6 C 5.921990 4.439908 3.727762 2.412820 1.390937 7 C 6.583850 5.207060 4.192135 2.784831 2.408235 8 C 6.117137 4.928194 3.684133 2.424543 2.793252 9 C 4.796460 3.724511 2.398804 1.399356 2.411219 10 H 4.748335 3.979017 2.605767 2.156204 3.396801 11 H 6.932975 5.852575 4.542430 3.403000 3.874737 12 Br 8.497922 7.102027 6.109816 4.702733 4.178485 13 H 6.628633 5.114009 4.608442 3.390357 2.140928 14 H 4.286396 2.778012 2.721881 2.147211 1.078117 15 H 2.496163 2.030560 1.007797 2.048557 3.333705 16 O 2.390494 1.216709 2.288960 2.945111 2.899199 17 H 1.090288 2.131265 3.182537 4.482853 5.081845 18 H 1.091304 2.132865 3.122795 4.426532 5.057580 19 H 1.091109 2.201058 2.552253 3.950400 4.953324 6 7 8 9 10 6 C 0.000000 7 C 1.385863 0.000000 8 C 2.409016 1.387854 0.000000 9 C 2.769734 2.393066 1.386243 0.000000 10 H 3.854850 3.373372 2.136004 1.085143 0.000000 11 H 3.391108 2.150535 1.081489 2.144115 2.457247 12 Br 2.871505 1.917904 2.869054 4.165257 5.004818 13 H 1.081731 2.145378 3.389383 3.851464 4.936580 14 H 2.148839 3.386832 3.871369 3.389378 4.289588 15 H 4.461375 4.673328 3.881844 2.497665 2.259978 16 O 4.244841 5.278670 5.318461 4.318433 4.811513 17 H 6.456388 7.199380 6.807579 5.520447 5.510322 18 H 6.425775 7.143947 6.729704 5.437709 5.408585 19 H 6.264540 6.714650 6.031864 4.653589 4.361705 11 12 13 14 15 11 H 0.000000 12 Br 2.977893 0.000000 13 H 4.285522 2.976864 0.000000 14 H 4.952854 5.020024 2.469090 0.000000 15 H 4.557299 6.558732 5.422447 3.708748 0.000000 16 O 6.337278 7.077185 4.683061 2.214094 3.145848 17 H 7.645194 9.093890 7.086549 4.698052 3.305755 18 H 7.555133 9.039111 7.072784 4.704978 3.213264 19 H 6.717800 8.626306 7.090262 4.911948 2.164246 16 17 18 19 16 O 0.000000 17 H 2.667228 0.000000 18 H 2.726229 1.759721 0.000000 19 H 3.298632 1.777393 1.775294 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.128663 0.345965 0.004513 2 6 0 -3.745569 -0.279207 -0.002469 3 7 0 -2.706315 0.623695 -0.001299 4 6 0 -1.317980 0.383390 -0.000639 5 6 0 -0.754990 -0.895984 0.001726 6 6 0 0.628170 -1.042860 0.002133 7 6 0 1.449540 0.073367 0.000411 8 6 0 0.905487 1.350138 -0.001519 9 6 0 -0.472776 1.498660 -0.002020 10 1 0 -0.895951 2.497888 -0.003230 11 1 0 1.545731 2.221749 -0.002295 12 35 0 3.355158 -0.143375 0.000318 13 1 0 1.057272 -2.035840 0.003998 14 1 0 -1.396628 -1.762376 0.003182 15 1 0 -2.968512 1.596787 -0.000409 16 8 0 -3.593432 -1.486362 -0.005698 17 1 0 -5.700977 -0.071381 -0.824345 18 1 0 -5.633780 0.061380 0.929074 19 1 0 -5.125341 1.434150 -0.075246 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5404753 0.2734132 0.2542113 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 785.8266344345 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 371 RedAO= T EigKep= 1.40D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163642/Gau-439069.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000615 0.000071 0.000023 Ang= -0.07 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3013.94056265 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000309533 0.000145143 0.000056953 2 6 -0.000432563 -0.000326492 -0.000002464 3 7 0.000160995 0.000010532 -0.000026918 4 6 0.000044820 0.000072151 -0.000065733 5 6 0.000004691 0.000011876 0.000091450 6 6 -0.000114234 0.000009586 -0.000089753 7 6 0.000123436 -0.000024344 -0.000029331 8 6 -0.000023678 0.000023227 0.000104188 9 6 -0.000071127 0.000014393 -0.000052809 10 1 0.000006999 -0.000012544 0.000006334 11 1 0.000002457 -0.000017740 -0.000009856 12 35 -0.000008232 0.000012056 0.000002426 13 1 0.000007992 -0.000009396 0.000006485 14 1 -0.000023521 -0.000016498 -0.000019328 15 1 -0.000013393 -0.000016402 0.000032093 16 8 0.000182760 0.000124403 -0.000019088 17 1 -0.000036368 -0.000036812 0.000050006 18 1 -0.000086175 0.000053220 0.000028250 19 1 -0.000034393 -0.000016362 -0.000062904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432563 RMS 0.000102014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193833 RMS 0.000054524 Search for a local minimum. Step number 11 out of a maximum of 97 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 8 9 10 11 DE= -1.03D-05 DEPred=-8.08D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 2.5603D+00 4.1497D-01 Trust test= 1.27D+00 RLast= 1.38D-01 DXMaxT set to 1.52D+00 ITU= 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00996 0.01727 0.01846 0.01956 Eigenvalues --- 0.02120 0.02164 0.02185 0.02214 0.02240 Eigenvalues --- 0.02251 0.02262 0.02271 0.03602 0.05953 Eigenvalues --- 0.07513 0.15446 0.15867 0.16000 0.16000 Eigenvalues --- 0.16004 0.16014 0.16035 0.16888 0.17413 Eigenvalues --- 0.22001 0.22925 0.23112 0.23678 0.24078 Eigenvalues --- 0.24998 0.25105 0.29911 0.31067 0.32314 Eigenvalues --- 0.33236 0.35386 0.35755 0.35788 0.35816 Eigenvalues --- 0.38483 0.42558 0.43138 0.45861 0.46265 Eigenvalues --- 0.46972 0.47374 0.47753 0.49321 0.51689 Eigenvalues --- 0.97378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.32754601D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.17093 0.33035 -0.60655 0.02230 0.08296 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02196060 RMS(Int)= 0.00059617 Iteration 2 RMS(Cart)= 0.00061657 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86830 -0.00008 -0.00021 -0.00015 -0.00035 2.86795 R2 2.06034 0.00004 0.00076 0.00013 0.00090 2.06124 R3 2.06227 0.00007 -0.00067 0.00013 -0.00054 2.06172 R4 2.06190 -0.00000 -0.00012 -0.00008 -0.00020 2.06169 R5 2.60157 0.00007 -0.00030 0.00027 -0.00003 2.60154 R6 2.29925 -0.00016 0.00012 -0.00021 -0.00008 2.29916 R7 2.66258 -0.00007 0.00009 -0.00011 -0.00002 2.66257 R8 1.90446 -0.00003 -0.00009 -0.00003 -0.00012 1.90434 R9 2.64140 0.00003 -0.00002 0.00011 0.00008 2.64149 R10 2.64440 -0.00005 0.00000 -0.00011 -0.00011 2.64429 R11 2.62849 -0.00008 0.00003 -0.00018 -0.00015 2.62834 R12 2.03735 0.00003 0.00000 0.00004 0.00004 2.03739 R13 2.61890 0.00008 -0.00002 0.00017 0.00016 2.61906 R14 2.04417 -0.00000 0.00000 -0.00000 -0.00000 2.04417 R15 2.62266 -0.00005 0.00004 -0.00015 -0.00011 2.62256 R16 3.62431 -0.00000 0.00002 -0.00002 -0.00000 3.62431 R17 2.61962 0.00006 -0.00003 0.00013 0.00011 2.61973 R18 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R19 2.05062 0.00000 0.00001 -0.00000 0.00000 2.05063 A1 1.89353 -0.00012 -0.00066 -0.00007 -0.00072 1.89281 A2 1.89468 -0.00008 -0.00170 -0.00018 -0.00188 1.89280 A3 1.99070 0.00015 0.00235 0.00025 0.00260 1.99330 A4 1.87683 0.00003 -0.00099 -0.00008 -0.00108 1.87575 A5 1.90475 -0.00001 -0.00113 -0.00022 -0.00134 1.90342 A6 1.90013 0.00002 0.00192 0.00028 0.00220 1.90233 A7 2.00175 -0.00000 0.00084 -0.00000 0.00084 2.00259 A8 2.12069 0.00009 -0.00090 0.00021 -0.00068 2.12001 A9 2.16073 -0.00009 0.00004 -0.00020 -0.00016 2.16058 A10 2.25490 -0.00019 -0.00012 -0.00063 -0.00076 2.25413 A11 2.02291 0.00011 0.00015 0.00037 0.00051 2.02342 A12 2.00538 0.00008 -0.00001 0.00027 0.00025 2.00563 A13 2.15674 -0.00009 0.00002 -0.00022 -0.00020 2.15654 A14 2.04791 0.00008 -0.00005 0.00022 0.00017 2.04808 A15 2.07854 0.00001 0.00003 -0.00000 0.00003 2.07857 A16 2.09114 0.00000 -0.00001 0.00001 -0.00000 2.09114 A17 2.08960 -0.00002 -0.00004 -0.00007 -0.00011 2.08949 A18 2.10245 0.00001 0.00005 0.00005 0.00011 2.10256 A19 2.09938 -0.00000 -0.00001 0.00000 -0.00001 2.09937 A20 2.08449 0.00001 -0.00001 0.00008 0.00008 2.08456 A21 2.09932 -0.00001 0.00002 -0.00008 -0.00006 2.09925 A22 2.10440 -0.00000 0.00001 -0.00000 0.00001 2.10441 A23 2.09192 -0.00002 0.00004 -0.00009 -0.00005 2.09187 A24 2.08686 0.00002 -0.00005 0.00009 0.00004 2.08690 A25 2.08096 -0.00000 -0.00001 -0.00001 -0.00001 2.08095 A26 2.10524 0.00001 -0.00003 0.00009 0.00006 2.10529 A27 2.09699 -0.00001 0.00004 -0.00008 -0.00005 2.09694 A28 2.11195 -0.00001 -0.00001 -0.00000 -0.00001 2.11194 A29 2.09249 0.00001 -0.00003 0.00008 0.00006 2.09255 A30 2.07874 -0.00001 0.00004 -0.00008 -0.00004 2.07870 D1 2.21208 0.00008 -0.06416 -0.00023 -0.06440 2.14768 D2 -0.93227 -0.00004 -0.06389 0.00027 -0.06362 -0.99590 D3 -2.03648 -0.00000 -0.06661 -0.00046 -0.06708 -2.10357 D4 1.10235 -0.00012 -0.06634 0.00004 -0.06630 1.03604 D5 0.08525 0.00007 -0.06384 -0.00007 -0.06390 0.02136 D6 -3.05910 -0.00005 -0.06356 0.00044 -0.06312 -3.12222 D7 3.13623 -0.00011 0.00270 -0.00005 0.00265 3.13887 D8 -0.00489 -0.00008 0.00024 0.00085 0.00109 -0.00379 D9 -0.00254 0.00001 0.00242 -0.00057 0.00185 -0.00068 D10 3.13954 0.00004 -0.00004 0.00034 0.00030 3.13984 D11 -0.00243 0.00002 -0.00025 0.00061 0.00036 -0.00207 D12 3.13952 0.00002 -0.00041 0.00071 0.00030 3.13982 D13 3.13868 -0.00000 0.00219 -0.00028 0.00190 3.14058 D14 -0.00254 -0.00001 0.00203 -0.00019 0.00184 -0.00071 D15 3.14152 -0.00000 -0.00023 0.00053 0.00029 -3.14137 D16 -0.00003 0.00001 -0.00016 0.00065 0.00048 0.00045 D17 -0.00044 0.00000 -0.00007 0.00043 0.00036 -0.00009 D18 3.14119 0.00001 0.00000 0.00055 0.00055 -3.14144 D19 -3.14157 0.00000 0.00020 -0.00046 -0.00026 3.14136 D20 0.00032 -0.00000 0.00006 -0.00053 -0.00047 -0.00015 D21 0.00037 -0.00000 0.00004 -0.00037 -0.00032 0.00005 D22 -3.14093 -0.00001 -0.00009 -0.00044 -0.00053 -3.14145 D23 0.00017 -0.00000 0.00000 -0.00014 -0.00013 0.00004 D24 3.14156 0.00000 0.00026 -0.00015 0.00011 -3.14151 D25 -3.14146 -0.00001 -0.00007 -0.00026 -0.00033 3.14139 D26 -0.00007 -0.00000 0.00019 -0.00027 -0.00008 -0.00016 D27 0.00018 -0.00000 0.00009 -0.00023 -0.00013 0.00005 D28 -3.14118 -0.00001 -0.00003 -0.00027 -0.00030 -3.14149 D29 -3.14120 -0.00001 -0.00017 -0.00022 -0.00038 -3.14159 D30 0.00061 -0.00001 -0.00029 -0.00026 -0.00055 0.00007 D31 -0.00026 0.00000 -0.00012 0.00029 0.00017 -0.00008 D32 3.14098 0.00001 0.00018 0.00035 0.00053 3.14151 D33 3.14111 0.00001 0.00001 0.00033 0.00034 3.14145 D34 -0.00083 0.00001 0.00030 0.00039 0.00069 -0.00014 D35 -0.00002 0.00000 0.00005 0.00001 0.00006 0.00003 D36 3.14128 0.00001 0.00018 0.00008 0.00026 3.14154 D37 -3.14126 -0.00001 -0.00025 -0.00005 -0.00030 -3.14156 D38 0.00004 -0.00000 -0.00011 0.00002 -0.00009 -0.00005 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.108566 0.001800 NO RMS Displacement 0.021964 0.001200 NO Predicted change in Energy=-2.703163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002435 0.018483 -0.002992 2 6 0 0.022703 0.063852 1.513773 3 7 0 1.279595 -0.003109 2.071428 4 6 0 1.652252 0.017036 3.430073 5 6 0 0.736272 0.117108 4.481191 6 6 0 1.190803 0.130269 5.795617 7 6 0 2.547221 0.044666 6.066999 8 6 0 3.468828 -0.055071 5.034198 9 6 0 3.017795 -0.068396 3.723389 10 1 0 3.740232 -0.146403 2.917450 11 1 0 4.527467 -0.121839 5.245024 12 35 0 3.160407 0.063745 7.884137 13 1 0 0.476613 0.207852 6.604351 14 1 0 -0.318241 0.183355 4.266719 15 1 0 2.046461 -0.078112 1.421953 16 8 0 -1.001909 0.154760 2.163527 17 1 0 -0.629131 -0.818733 -0.312967 18 1 0 -0.472971 0.932634 -0.368012 19 1 0 0.981211 -0.083065 -0.463875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517652 0.000000 3 N 2.438705 1.376677 0.000000 4 C 3.811026 2.515915 1.408970 0.000000 5 C 4.545691 3.052472 2.473179 1.397815 0.000000 6 C 5.921163 4.438812 3.727634 2.412790 1.390859 7 C 6.583784 5.206287 4.192105 2.784800 2.408230 8 C 6.117872 4.927810 3.684216 2.424534 2.793265 9 C 4.797421 3.724308 2.398870 1.399300 2.411229 10 H 4.750129 3.979264 2.605959 2.156190 3.396837 11 H 6.934073 5.852317 4.542519 3.402968 3.874751 12 Br 8.497789 7.101178 6.109788 4.702702 4.178435 13 H 6.627392 5.112802 4.608327 3.390365 2.140902 14 H 4.284548 2.776551 2.721609 2.147204 1.078139 15 H 2.497553 2.030808 1.007733 2.048657 3.333713 16 O 2.389837 1.216665 2.288813 2.944092 2.897285 17 H 1.090763 2.130921 3.161300 4.462462 5.071891 18 H 1.091016 2.131100 3.146103 4.447509 5.063805 19 H 1.091002 2.202592 2.554052 3.952612 4.955173 6 7 8 9 10 6 C 0.000000 7 C 1.385945 0.000000 8 C 2.409047 1.387798 0.000000 9 C 2.769746 2.393059 1.386301 0.000000 10 H 3.854864 3.373343 2.136030 1.085144 0.000000 11 H 3.391170 2.150521 1.081491 2.144141 2.457222 12 Br 2.871529 1.917903 2.869040 4.165288 5.004832 13 H 1.081729 2.145412 3.389374 3.851475 4.936592 14 H 2.148851 3.386903 3.871403 3.389354 4.289577 15 H 4.461447 4.673573 3.882264 2.498037 2.260539 16 O 4.242720 5.276887 5.317168 4.317521 4.811133 17 H 6.444189 7.179042 6.780017 5.491379 5.475305 18 H 6.434458 7.163757 6.759971 5.470563 5.450657 19 H 6.266632 6.717217 6.034718 4.656293 4.364580 11 12 13 14 15 11 H 0.000000 12 Br 2.977954 0.000000 13 H 4.285543 2.976805 0.000000 14 H 4.952889 5.020061 2.469193 0.000000 15 H 4.557759 6.559026 5.422494 3.708487 0.000000 16 O 6.336097 7.075206 4.680787 2.211705 3.145905 17 H 7.613634 9.073692 7.079960 4.698336 3.273723 18 H 7.590946 9.058386 7.073956 4.697456 3.251633 19 H 6.720785 8.629006 7.092183 4.913051 2.165901 16 17 18 19 16 O 0.000000 17 H 2.686945 0.000000 18 H 2.700657 1.759176 0.000000 19 H 3.300388 1.776847 1.776366 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.128834 0.344179 0.002748 2 6 0 -3.744960 -0.278832 -0.001372 3 7 0 -2.706325 0.624758 -0.000288 4 6 0 -1.318020 0.384332 -0.000280 5 6 0 -0.755376 -0.895245 0.000961 6 6 0 0.627665 -1.042505 0.001139 7 6 0 1.449386 0.073567 0.000136 8 6 0 0.905715 1.350440 -0.000999 9 6 0 -0.472565 1.499341 -0.001221 10 1 0 -0.895428 2.498703 -0.002059 11 1 0 1.546155 2.221909 -0.001706 12 35 0 3.354933 -0.143789 0.000218 13 1 0 1.056560 -2.035574 0.002029 14 1 0 -1.397364 -1.761405 0.001555 15 1 0 -2.968663 1.597745 -0.000340 16 8 0 -3.591828 -1.485820 -0.003237 17 1 0 -5.676670 -0.026062 -0.864755 18 1 0 -5.658035 0.003872 0.894068 19 1 0 -5.128393 1.435034 -0.015181 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5404693 0.2734592 0.2542505 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 785.8609293539 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 371 RedAO= T EigKep= 1.40D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163642/Gau-439069.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001087 0.000046 -0.000012 Ang= -0.12 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3013.94056530 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000050657 -0.000007563 -0.000001157 2 6 -0.000183000 0.000064345 -0.000009263 3 7 0.000063936 -0.000044178 0.000023581 4 6 0.000040839 0.000000640 -0.000044610 5 6 -0.000010190 -0.000002189 0.000072894 6 6 -0.000043028 -0.000001788 -0.000041547 7 6 0.000063500 -0.000004281 -0.000017981 8 6 -0.000017181 0.000002583 0.000059556 9 6 -0.000039196 0.000008045 -0.000030596 10 1 0.000004253 -0.000003058 0.000004146 11 1 0.000001473 -0.000002207 -0.000007109 12 35 -0.000005934 0.000002777 0.000003748 13 1 0.000004806 -0.000000048 0.000004665 14 1 0.000010242 -0.000000439 0.000004559 15 1 0.000011516 0.000013303 -0.000022597 16 8 0.000070246 -0.000014464 -0.000011587 17 1 0.000015243 -0.000027451 -0.000012805 18 1 0.000014663 0.000021497 -0.000014664 19 1 0.000048469 -0.000005524 0.000040768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183000 RMS 0.000038129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142966 RMS 0.000030364 Search for a local minimum. Step number 12 out of a maximum of 97 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 8 10 11 12 DE= -2.65D-06 DEPred=-2.70D-06 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 2.5603D+00 4.7625D-01 Trust test= 9.80D-01 RLast= 1.59D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.01014 0.01705 0.01847 0.01955 Eigenvalues --- 0.02115 0.02164 0.02183 0.02214 0.02239 Eigenvalues --- 0.02247 0.02262 0.02272 0.03607 0.05875 Eigenvalues --- 0.07688 0.15533 0.15828 0.16000 0.16000 Eigenvalues --- 0.16006 0.16019 0.16048 0.17216 0.17431 Eigenvalues --- 0.22001 0.22856 0.23113 0.23388 0.24073 Eigenvalues --- 0.24994 0.25109 0.30120 0.31081 0.32350 Eigenvalues --- 0.33339 0.35386 0.35764 0.35788 0.35816 Eigenvalues --- 0.38745 0.42560 0.43160 0.45738 0.46270 Eigenvalues --- 0.46981 0.47360 0.47608 0.49448 0.52405 Eigenvalues --- 0.96974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.43187852D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.93588 0.10791 0.12180 -0.08889 -0.10149 RFO-DIIS coefs: 0.02479 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00194512 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86795 -0.00001 0.00001 0.00001 0.00002 2.86796 R2 2.06124 0.00002 0.00013 -0.00001 0.00012 2.06137 R3 2.06172 0.00002 -0.00017 0.00012 -0.00005 2.06167 R4 2.06169 0.00003 0.00006 0.00004 0.00009 2.06179 R5 2.60154 0.00008 -0.00009 0.00023 0.00014 2.60168 R6 2.29916 -0.00007 0.00004 -0.00010 -0.00006 2.29910 R7 2.66257 0.00001 -0.00000 -0.00000 -0.00001 2.66256 R8 1.90434 0.00002 0.00002 0.00002 0.00004 1.90438 R9 2.64149 0.00005 -0.00004 0.00010 0.00007 2.64155 R10 2.64429 -0.00002 0.00002 -0.00006 -0.00003 2.64426 R11 2.62834 -0.00003 0.00003 -0.00009 -0.00005 2.62829 R12 2.03739 -0.00001 0.00001 -0.00002 -0.00001 2.03738 R13 2.61906 0.00003 -0.00003 0.00008 0.00005 2.61911 R14 2.04417 0.00000 0.00000 -0.00000 0.00000 2.04417 R15 2.62256 -0.00004 0.00004 -0.00010 -0.00006 2.62250 R16 3.62431 0.00000 0.00001 -0.00001 0.00000 3.62431 R17 2.61973 0.00003 -0.00003 0.00008 0.00005 2.61978 R18 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R19 2.05063 0.00000 0.00000 -0.00000 0.00000 2.05063 A1 1.89281 0.00003 -0.00012 0.00026 0.00014 1.89295 A2 1.89280 0.00003 0.00029 0.00005 0.00034 1.89314 A3 1.99330 -0.00010 -0.00035 -0.00035 -0.00069 1.99260 A4 1.87575 0.00001 0.00024 0.00010 0.00035 1.87610 A5 1.90342 0.00001 -0.00031 0.00003 -0.00028 1.90314 A6 1.90233 0.00002 0.00028 -0.00007 0.00021 1.90254 A7 2.00259 -0.00014 -0.00007 -0.00038 -0.00045 2.00214 A8 2.12001 0.00010 0.00008 0.00034 0.00041 2.12043 A9 2.16058 0.00004 -0.00000 0.00004 0.00004 2.16062 A10 2.25413 0.00007 0.00004 0.00012 0.00015 2.25429 A11 2.02342 -0.00004 -0.00002 -0.00009 -0.00011 2.02330 A12 2.00563 -0.00002 -0.00001 -0.00003 -0.00004 2.00559 A13 2.15654 0.00004 -0.00003 0.00010 0.00007 2.15661 A14 2.04808 -0.00002 0.00002 -0.00004 -0.00002 2.04805 A15 2.07857 -0.00002 0.00001 -0.00006 -0.00005 2.07852 A16 2.09114 0.00000 -0.00000 0.00002 0.00001 2.09115 A17 2.08949 0.00000 0.00000 -0.00000 -0.00000 2.08949 A18 2.10256 -0.00000 0.00000 -0.00001 -0.00001 2.10255 A19 2.09937 0.00001 -0.00000 0.00002 0.00002 2.09939 A20 2.08456 0.00000 -0.00002 0.00004 0.00002 2.08458 A21 2.09925 -0.00001 0.00002 -0.00006 -0.00004 2.09921 A22 2.10441 -0.00001 0.00000 -0.00002 -0.00002 2.10439 A23 2.09187 -0.00001 0.00002 -0.00005 -0.00003 2.09184 A24 2.08690 0.00002 -0.00002 0.00007 0.00005 2.08695 A25 2.08095 0.00000 0.00000 -0.00000 -0.00000 2.08095 A26 2.10529 0.00001 -0.00002 0.00006 0.00004 2.10533 A27 2.09694 -0.00001 0.00002 -0.00006 -0.00004 2.09691 A28 2.11194 0.00001 -0.00001 0.00004 0.00004 2.11198 A29 2.09255 -0.00000 -0.00002 0.00003 0.00001 2.09256 A30 2.07870 -0.00001 0.00002 -0.00007 -0.00005 2.07865 D1 2.14768 -0.00003 -0.00633 -0.00015 -0.00648 2.14120 D2 -0.99590 -0.00002 -0.00576 -0.00007 -0.00583 -1.00172 D3 -2.10357 0.00002 -0.00595 0.00014 -0.00582 -2.10938 D4 1.03604 0.00003 -0.00538 0.00022 -0.00516 1.03088 D5 0.02136 -0.00001 -0.00562 -0.00014 -0.00576 0.01559 D6 -3.12222 0.00001 -0.00505 -0.00006 -0.00511 -3.12732 D7 3.13887 0.00001 0.00164 -0.00022 0.00142 3.14030 D8 -0.00379 0.00002 0.00061 0.00054 0.00115 -0.00264 D9 -0.00068 -0.00000 0.00105 -0.00030 0.00075 0.00007 D10 3.13984 0.00000 0.00002 0.00046 0.00048 3.14031 D11 -0.00207 0.00001 0.00040 0.00052 0.00091 -0.00116 D12 3.13982 0.00001 0.00031 0.00049 0.00080 3.14062 D13 3.14058 -0.00000 0.00142 -0.00024 0.00118 -3.14142 D14 -0.00071 -0.00000 0.00134 -0.00026 0.00107 0.00037 D15 -3.14137 0.00000 -0.00017 0.00009 -0.00009 -3.14146 D16 0.00045 -0.00000 -0.00023 0.00001 -0.00022 0.00023 D17 -0.00009 0.00000 -0.00009 0.00011 0.00003 -0.00006 D18 -3.14144 0.00000 -0.00015 0.00004 -0.00011 -3.14155 D19 3.14136 -0.00000 0.00018 -0.00006 0.00011 3.14147 D20 -0.00015 -0.00000 0.00017 -0.00010 0.00007 -0.00008 D21 0.00005 -0.00000 0.00009 -0.00009 0.00001 0.00006 D22 -3.14145 -0.00000 0.00009 -0.00013 -0.00004 -3.14149 D23 0.00004 0.00000 -0.00001 0.00001 -0.00000 0.00004 D24 -3.14151 -0.00000 0.00008 -0.00014 -0.00005 -3.14157 D25 3.14139 0.00000 0.00005 0.00008 0.00013 3.14153 D26 -0.00016 -0.00000 0.00014 -0.00006 0.00008 -0.00008 D27 0.00005 -0.00000 0.00010 -0.00015 -0.00006 -0.00001 D28 -3.14149 -0.00000 0.00007 -0.00016 -0.00010 -3.14159 D29 -3.14159 -0.00000 0.00001 -0.00001 -0.00001 -3.14159 D30 0.00007 -0.00000 -0.00003 -0.00002 -0.00005 0.00002 D31 -0.00008 0.00000 -0.00009 0.00018 0.00009 0.00001 D32 3.14151 0.00000 -0.00004 0.00010 0.00006 3.14157 D33 3.14145 0.00000 -0.00006 0.00019 0.00013 3.14158 D34 -0.00014 0.00000 -0.00001 0.00011 0.00010 -0.00004 D35 0.00003 -0.00000 -0.00001 -0.00006 -0.00006 -0.00003 D36 3.14154 0.00000 -0.00000 -0.00002 -0.00002 3.14152 D37 -3.14156 -0.00000 -0.00006 0.00003 -0.00003 -3.14159 D38 -0.00005 0.00000 -0.00005 0.00006 0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.008258 0.001800 NO RMS Displacement 0.001945 0.001200 NO Predicted change in Energy=-2.134506D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002239 0.018211 -0.002985 2 6 0 0.022304 0.065681 1.513735 3 7 0 1.279161 -0.002516 2.071500 4 6 0 1.651965 0.017343 3.430105 5 6 0 0.736162 0.117365 4.481431 6 6 0 1.190895 0.130127 5.795762 7 6 0 2.547358 0.044174 6.066940 8 6 0 3.468754 -0.055584 5.033998 9 6 0 3.017507 -0.068472 3.723232 10 1 0 3.739838 -0.146480 2.917197 11 1 0 4.527417 -0.122678 5.244604 12 35 0 3.160762 0.062875 7.884009 13 1 0 0.476870 0.207720 6.604640 14 1 0 -0.318359 0.184007 4.267150 15 1 0 2.045914 -0.078598 1.421988 16 8 0 -1.002199 0.158438 2.163339 17 1 0 -0.624762 -0.822485 -0.312179 18 1 0 -0.476484 0.929743 -0.369671 19 1 0 0.982310 -0.079840 -0.462811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517662 0.000000 3 N 2.438422 1.376750 0.000000 4 C 3.810839 2.516069 1.408966 0.000000 5 C 4.545883 3.052782 2.473255 1.397851 0.000000 6 C 5.921280 4.439089 3.727668 2.412807 1.390831 7 C 6.583701 5.206538 4.192141 2.784843 2.408242 8 C 6.117552 4.927979 3.684228 2.424566 2.793261 9 C 4.796986 3.724394 2.398836 1.399283 2.411210 10 H 4.749498 3.979293 2.605928 2.156183 3.396838 11 H 6.933601 5.852427 4.542488 3.402975 3.874748 12 Br 8.497720 7.101430 6.109825 4.702745 4.178420 13 H 6.627682 5.113132 4.608387 3.390393 2.140891 14 H 4.285029 2.776931 2.721717 2.147230 1.078133 15 H 2.496968 2.030820 1.007752 2.048642 3.333773 16 O 2.390093 1.216633 2.288875 2.944349 2.897781 17 H 1.090828 2.131079 3.158987 4.460211 5.070910 18 H 1.090989 2.131341 3.148129 4.449839 5.065931 19 H 1.091050 2.202163 2.552808 3.951288 4.954292 6 7 8 9 10 6 C 0.000000 7 C 1.385971 0.000000 8 C 2.409028 1.387765 0.000000 9 C 2.769716 2.393052 1.386326 0.000000 10 H 3.854835 3.373313 2.136023 1.085145 0.000000 11 H 3.391174 2.150515 1.081491 2.144141 2.457167 12 Br 2.871528 1.917903 2.869051 4.165314 5.004835 13 H 1.081729 2.145411 3.389339 3.851445 4.936563 14 H 2.148814 3.386905 3.871393 3.389335 4.289587 15 H 4.461448 4.673554 3.882219 2.497963 2.260451 16 O 4.243225 5.277359 5.317511 4.317730 4.811257 17 H 6.442904 7.176810 6.776919 5.488096 5.471342 18 H 6.436777 7.166437 6.762797 5.473231 5.453360 19 H 6.265567 6.715833 6.033068 4.654580 4.362666 11 12 13 14 15 11 H 0.000000 12 Br 2.978026 0.000000 13 H 4.285533 2.976750 0.000000 14 H 4.952879 5.020022 2.469172 0.000000 15 H 4.557652 6.559011 5.422524 3.708598 0.000000 16 O 6.336393 7.075694 4.681371 2.212310 3.145915 17 H 7.610027 9.071469 7.079357 4.698634 3.270048 18 H 7.593860 9.061140 7.076102 4.699068 3.254118 19 H 6.718944 8.627597 7.091335 4.912626 2.164191 16 17 18 19 16 O 0.000000 17 H 2.689397 0.000000 18 H 2.699523 1.759431 0.000000 19 H 3.300260 1.776765 1.776518 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.128685 0.344757 0.001322 2 6 0 -3.745154 -0.279050 -0.000766 3 7 0 -2.706359 0.624469 -0.000094 4 6 0 -1.318049 0.384096 -0.000145 5 6 0 -0.755250 -0.895452 0.000409 6 6 0 0.627777 -1.042577 0.000475 7 6 0 1.449428 0.073580 0.000037 8 6 0 0.905648 1.350372 -0.000484 9 6 0 -0.472672 1.499143 -0.000554 10 1 0 -0.895581 2.498487 -0.000893 11 1 0 1.545972 2.221927 -0.000804 12 35 0 3.354986 -0.143683 0.000121 13 1 0 1.056789 -2.035595 0.000881 14 1 0 -1.397142 -1.761676 0.000689 15 1 0 -2.968699 1.597476 -0.000696 16 8 0 -3.592211 -1.486031 -0.001479 17 1 0 -5.673849 -0.021198 -0.869757 18 1 0 -5.661234 0.001504 0.889482 19 1 0 -5.126804 1.435719 -0.012420 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5403616 0.2734498 0.2542419 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 785.8525672425 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 371 RedAO= T EigKep= 1.40D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163642/Gau-439069.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000076 0.000006 0.000002 Ang= -0.01 deg. 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) = -3013.94056556 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000005629 -0.000029349 -0.000000924 2 6 -0.000112672 0.000042437 -0.000000193 3 7 0.000052425 -0.000043336 0.000028456 4 6 0.000025753 0.000009284 -0.000029891 5 6 -0.000003954 -0.000000191 0.000033952 6 6 -0.000029173 0.000001818 -0.000024037 7 6 0.000038202 -0.000004320 -0.000009781 8 6 -0.000010072 0.000003409 0.000034437 9 6 -0.000023010 0.000001041 -0.000018000 10 1 0.000002429 -0.000001613 0.000002487 11 1 0.000001023 -0.000000657 -0.000004726 12 35 -0.000004467 0.000000587 0.000001801 13 1 0.000002713 -0.000000383 0.000002828 14 1 0.000000735 -0.000000197 0.000000028 15 1 -0.000000697 0.000013319 -0.000001000 16 8 0.000052356 -0.000009116 -0.000013597 17 1 0.000006941 0.000005051 -0.000006420 18 1 0.000005227 0.000004006 -0.000006338 19 1 0.000001869 0.000008212 0.000010919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112672 RMS 0.000023860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055656 RMS 0.000011725 Search for a local minimum. Step number 13 out of a maximum of 97 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 8 10 11 12 13 DE= -2.56D-07 DEPred=-2.13D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.43D-02 DXMaxT set to 1.52D+00 ITU= 0 1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.01062 0.01648 0.01823 0.01955 Eigenvalues --- 0.02120 0.02164 0.02183 0.02214 0.02239 Eigenvalues --- 0.02249 0.02262 0.02275 0.03583 0.06115 Eigenvalues --- 0.07360 0.15335 0.15808 0.15964 0.16000 Eigenvalues --- 0.16001 0.16013 0.16110 0.16691 0.17413 Eigenvalues --- 0.22002 0.22438 0.22929 0.23165 0.24112 Eigenvalues --- 0.24985 0.25128 0.30246 0.31142 0.32395 Eigenvalues --- 0.33252 0.35386 0.35788 0.35816 0.35839 Eigenvalues --- 0.38865 0.42561 0.43079 0.45444 0.46335 Eigenvalues --- 0.46939 0.47175 0.47540 0.49797 0.50802 Eigenvalues --- 0.96393 Eigenvalue 1 is 8.44D-05 Eigenvector: D3 D1 D5 D4 D2 1 -0.42600 -0.42243 -0.41265 -0.39837 -0.39479 D6 D7 D8 D13 D14 1 -0.38502 0.05324 0.03539 0.02968 0.02788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.46862862D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.56385 -0.55203 0.00118 0.04305 -0.05605 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00405020 RMS(Int)= 0.00002005 Iteration 2 RMS(Cart)= 0.00002098 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86796 0.00000 -0.00001 0.00000 -0.00001 2.86796 R2 2.06137 -0.00001 0.00015 -0.00004 0.00011 2.06147 R3 2.06167 0.00000 -0.00008 -0.00006 -0.00014 2.06153 R4 2.06179 -0.00000 0.00003 -0.00009 -0.00006 2.06173 R5 2.60168 0.00006 0.00004 0.00010 0.00014 2.60182 R6 2.29910 -0.00005 -0.00002 -0.00005 -0.00007 2.29903 R7 2.66256 -0.00001 0.00000 -0.00003 -0.00002 2.66253 R8 1.90438 -0.00000 0.00001 -0.00002 -0.00002 1.90436 R9 2.64155 0.00002 0.00003 0.00004 0.00006 2.64162 R10 2.64426 -0.00001 -0.00001 -0.00003 -0.00004 2.64422 R11 2.62829 -0.00002 -0.00002 -0.00003 -0.00006 2.62823 R12 2.03738 -0.00000 -0.00000 0.00000 -0.00000 2.03737 R13 2.61911 0.00002 0.00002 0.00004 0.00006 2.61916 R14 2.04417 0.00000 0.00000 0.00000 0.00000 2.04417 R15 2.62250 -0.00002 -0.00003 -0.00003 -0.00006 2.62244 R16 3.62431 0.00000 -0.00000 0.00000 0.00000 3.62431 R17 2.61978 0.00002 0.00002 0.00003 0.00005 2.61983 R18 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R19 2.05063 -0.00000 0.00000 0.00000 0.00000 2.05063 A1 1.89295 0.00002 0.00005 0.00009 0.00014 1.89309 A2 1.89314 0.00001 -0.00009 0.00001 -0.00008 1.89307 A3 1.99260 -0.00002 0.00002 -0.00000 0.00002 1.99262 A4 1.87610 -0.00000 -0.00003 -0.00005 -0.00008 1.87602 A5 1.90314 0.00000 -0.00024 0.00000 -0.00024 1.90290 A6 1.90254 -0.00000 0.00029 -0.00006 0.00023 1.90277 A7 2.00214 -0.00003 -0.00008 0.00002 -0.00006 2.00209 A8 2.12043 0.00003 0.00006 0.00002 0.00008 2.12050 A9 2.16062 -0.00000 0.00002 -0.00004 -0.00002 2.16060 A10 2.25429 0.00000 0.00004 -0.00004 -0.00000 2.25429 A11 2.02330 -0.00000 -0.00003 0.00003 0.00000 2.02330 A12 2.00559 -0.00000 -0.00001 0.00001 0.00000 2.00559 A13 2.15661 0.00000 0.00003 -0.00002 0.00001 2.15662 A14 2.04805 0.00000 -0.00002 0.00004 0.00002 2.04807 A15 2.07852 -0.00001 -0.00002 -0.00001 -0.00003 2.07849 A16 2.09115 0.00000 0.00000 0.00001 0.00001 2.09116 A17 2.08949 -0.00000 -0.00000 -0.00001 -0.00001 2.08948 A18 2.10255 -0.00000 0.00000 -0.00000 0.00000 2.10255 A19 2.09939 0.00000 0.00001 0.00000 0.00001 2.09940 A20 2.08458 0.00000 0.00001 0.00002 0.00003 2.08462 A21 2.09921 -0.00001 -0.00002 -0.00002 -0.00004 2.09917 A22 2.10439 -0.00000 -0.00001 -0.00001 -0.00001 2.10438 A23 2.09184 -0.00001 -0.00001 -0.00003 -0.00004 2.09181 A24 2.08695 0.00001 0.00002 0.00003 0.00005 2.08700 A25 2.08095 0.00000 -0.00000 0.00001 0.00000 2.08095 A26 2.10533 0.00000 0.00002 0.00003 0.00004 2.10537 A27 2.09691 -0.00001 -0.00001 -0.00003 -0.00005 2.09686 A28 2.11198 0.00000 0.00001 0.00001 0.00002 2.11199 A29 2.09256 0.00000 0.00001 0.00001 0.00002 2.09258 A30 2.07865 -0.00000 -0.00002 -0.00002 -0.00004 2.07861 D1 2.14120 -0.00001 -0.01247 -0.00022 -0.01269 2.12851 D2 -1.00172 -0.00000 -0.01199 0.00026 -0.01174 -1.01346 D3 -2.10938 0.00000 -0.01252 -0.00022 -0.01275 -2.12213 D4 1.03088 0.00001 -0.01205 0.00026 -0.01179 1.01909 D5 0.01559 -0.00001 -0.01220 -0.00029 -0.01250 0.00310 D6 -3.12732 -0.00000 -0.01173 0.00019 -0.01154 -3.13887 D7 3.14030 -0.00000 0.00131 -0.00010 0.00121 3.14150 D8 -0.00264 0.00001 0.00085 0.00058 0.00143 -0.00121 D9 0.00007 -0.00001 0.00082 -0.00059 0.00022 0.00029 D10 3.14031 0.00000 0.00037 0.00008 0.00045 3.14076 D11 -0.00116 0.00001 0.00045 0.00021 0.00067 -0.00049 D12 3.14062 0.00000 0.00037 0.00018 0.00056 3.14118 D13 -3.14142 -0.00000 0.00090 -0.00046 0.00045 -3.14097 D14 0.00037 -0.00001 0.00082 -0.00049 0.00033 0.00070 D15 -3.14146 -0.00000 -0.00010 0.00001 -0.00009 -3.14155 D16 0.00023 -0.00000 -0.00020 0.00005 -0.00014 0.00009 D17 -0.00006 0.00000 -0.00001 0.00004 0.00003 -0.00003 D18 -3.14155 0.00000 -0.00011 0.00008 -0.00003 -3.14158 D19 3.14147 0.00000 0.00011 -0.00002 0.00009 3.14155 D20 -0.00008 -0.00000 0.00008 -0.00004 0.00004 -0.00004 D21 0.00006 -0.00000 0.00003 -0.00005 -0.00002 0.00004 D22 -3.14149 -0.00000 0.00000 -0.00007 -0.00007 -3.14156 D23 0.00004 -0.00000 0.00001 -0.00003 -0.00002 0.00001 D24 -3.14157 0.00000 -0.00002 0.00003 0.00001 -3.14156 D25 3.14153 -0.00000 0.00011 -0.00007 0.00003 3.14156 D26 -0.00008 0.00000 0.00008 -0.00001 0.00007 -0.00001 D27 -0.00001 0.00000 -0.00002 0.00003 0.00002 0.00001 D28 -3.14159 -0.00000 -0.00005 0.00003 -0.00001 3.14159 D29 -3.14159 -0.00000 0.00001 -0.00003 -0.00002 3.14158 D30 0.00002 -0.00000 -0.00002 -0.00003 -0.00005 -0.00003 D31 0.00001 -0.00000 0.00003 -0.00004 -0.00001 -0.00000 D32 3.14157 0.00000 0.00002 0.00002 0.00004 -3.14158 D33 3.14158 -0.00000 0.00006 -0.00004 0.00002 -3.14158 D34 -0.00004 0.00000 0.00004 0.00002 0.00007 0.00003 D35 -0.00003 0.00000 -0.00004 0.00005 0.00001 -0.00002 D36 3.14152 0.00000 -0.00001 0.00007 0.00006 3.14158 D37 -3.14159 -0.00000 -0.00002 -0.00001 -0.00004 3.14156 D38 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00003 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.018730 0.001800 NO RMS Displacement 0.004050 0.001200 NO Predicted change in Energy=-7.356465D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002233 0.018216 -0.002998 2 6 0 0.022379 0.067734 1.513653 3 7 0 1.279190 -0.002161 2.071492 4 6 0 1.651990 0.017526 3.430087 5 6 0 0.736244 0.118413 4.481425 6 6 0 1.190952 0.130824 5.795736 7 6 0 2.547357 0.043642 6.066967 8 6 0 3.468661 -0.056990 5.034068 9 6 0 3.017418 -0.069524 3.723266 10 1 0 3.739724 -0.148275 2.917280 11 1 0 4.527265 -0.125081 5.244651 12 35 0 3.160655 0.061903 7.884077 13 1 0 0.477005 0.209080 6.604621 14 1 0 -0.318206 0.186040 4.267117 15 1 0 2.045851 -0.079348 1.422016 16 8 0 -1.001939 0.162402 2.163203 17 1 0 -0.615828 -0.829481 -0.311122 18 1 0 -0.486396 0.924114 -0.370462 19 1 0 0.983085 -0.070003 -0.463095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517659 0.000000 3 N 2.438436 1.376823 0.000000 4 C 3.810843 2.516122 1.408953 0.000000 5 C 4.545925 3.052841 2.473278 1.397884 0.000000 6 C 5.921292 4.439119 3.727663 2.412818 1.390801 7 C 6.583733 5.206608 4.192156 2.784870 2.408250 8 C 6.117581 4.928056 3.684243 2.424583 2.793257 9 C 4.796983 3.724445 2.398820 1.399260 2.411199 10 H 4.749525 3.979382 2.605942 2.156176 3.396846 11 H 6.933593 5.852480 4.542471 3.402967 3.874744 12 Br 8.497749 7.101487 6.109842 4.702773 4.178398 13 H 6.627724 5.113181 4.608403 3.390420 2.140885 14 H 4.285078 2.776970 2.721739 2.147252 1.078131 15 H 2.496965 2.030879 1.007744 2.048624 3.333791 16 O 2.390111 1.216596 2.288895 2.944371 2.897821 17 H 1.090885 2.131221 3.154742 4.456126 5.069034 18 H 1.090914 2.131227 3.152525 4.454073 5.068018 19 H 1.091019 2.202148 2.552726 3.951197 4.954261 6 7 8 9 10 6 C 0.000000 7 C 1.386002 0.000000 8 C 2.409018 1.387734 0.000000 9 C 2.769702 2.393051 1.386354 0.000000 10 H 3.854821 3.373291 2.136024 1.085145 0.000000 11 H 3.391189 2.150512 1.081491 2.144139 2.457115 12 Br 2.871524 1.917904 2.869069 4.165350 5.004854 13 H 1.081729 2.145414 3.389311 3.851431 4.936549 14 H 2.148786 3.386915 3.871387 3.389318 4.289595 15 H 4.461441 4.673565 3.882243 2.497958 2.260481 16 O 4.243237 5.277403 5.317543 4.317733 4.811291 17 H 6.440524 7.172733 6.771325 5.482180 5.464197 18 H 6.439317 7.170731 6.768603 5.479292 5.460710 19 H 6.265501 6.715770 6.032997 4.654474 4.362581 11 12 13 14 15 11 H 0.000000 12 Br 2.978113 0.000000 13 H 4.285532 2.976684 0.000000 14 H 4.952874 5.019989 2.469173 0.000000 15 H 4.557636 6.559038 5.422533 3.708612 0.000000 16 O 6.336407 7.075711 4.681415 2.212352 3.145922 17 H 7.603564 9.067396 7.078162 4.698950 3.263587 18 H 7.600467 9.065418 7.077513 4.698956 3.260703 19 H 6.718824 8.627542 7.091305 4.912619 2.164070 16 17 18 19 16 O 0.000000 17 H 2.693547 0.000000 18 H 2.695450 1.759366 0.000000 19 H 3.300269 1.776633 1.776576 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.128702 0.344757 0.000143 2 6 0 -3.745199 -0.279108 -0.000191 3 7 0 -2.706363 0.624474 0.000138 4 6 0 -1.318062 0.384123 0.000063 5 6 0 -0.755221 -0.895443 0.000185 6 6 0 0.627779 -1.042549 0.000153 7 6 0 1.449446 0.073635 0.000017 8 6 0 0.905658 1.350389 -0.000082 9 6 0 -0.472692 1.499146 -0.000048 10 1 0 -0.895574 2.498502 -0.000111 11 1 0 1.545931 2.221982 -0.000202 12 35 0 3.354997 -0.143697 -0.000014 13 1 0 1.056835 -2.035549 0.000215 14 1 0 -1.397102 -1.761674 0.000261 15 1 0 -2.968715 1.597469 -0.000535 16 8 0 -3.592217 -1.486047 -0.000324 17 1 0 -5.668841 -0.012045 -0.877907 18 1 0 -5.666441 -0.007697 0.881452 19 1 0 -5.126734 1.435772 -0.002480 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5403233 0.2734476 0.2542397 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 785.8503180893 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 371 RedAO= T EigKep= 1.40D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163642/Gau-439069.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000193 0.000010 -0.000000 Ang= -0.02 deg. 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) = -3013.94056564 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000022410 -0.000007007 0.000002241 2 6 -0.000034025 0.000014483 0.000000447 3 7 0.000009750 -0.000023207 0.000014539 4 6 0.000008510 0.000003226 -0.000012556 5 6 -0.000000835 -0.000000095 0.000007895 6 6 -0.000008133 -0.000000443 -0.000006295 7 6 0.000010801 0.000000475 -0.000002766 8 6 -0.000003542 -0.000001210 0.000009763 9 6 -0.000005669 -0.000001209 -0.000003943 10 1 0.000000841 0.000000086 0.000000841 11 1 0.000000453 0.000001042 -0.000001495 12 35 -0.000001825 -0.000000306 -0.000000160 13 1 0.000000595 0.000000803 0.000000483 14 1 -0.000000650 0.000000377 -0.000000126 15 1 0.000003453 0.000011962 -0.000006015 16 8 0.000017145 -0.000001415 0.000001188 17 1 0.000003313 -0.000007321 -0.000002911 18 1 0.000004174 0.000009262 -0.000006173 19 1 0.000018052 0.000000499 0.000005043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034025 RMS 0.000008911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023486 RMS 0.000005940 Search for a local minimum. Step number 14 out of a maximum of 97 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 8 10 11 12 13 14 DE= -8.09D-08 DEPred=-7.36D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.99D-02 DXMaxT set to 1.52D+00 ITU= 0 0 1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00968 0.01449 0.01821 0.01959 Eigenvalues --- 0.02120 0.02164 0.02186 0.02214 0.02239 Eigenvalues --- 0.02254 0.02262 0.02276 0.03753 0.05952 Eigenvalues --- 0.07140 0.14914 0.15842 0.15921 0.16000 Eigenvalues --- 0.16001 0.16012 0.16083 0.16650 0.17411 Eigenvalues --- 0.21998 0.22169 0.22931 0.23196 0.24115 Eigenvalues --- 0.24971 0.25120 0.30190 0.31297 0.32401 Eigenvalues --- 0.33210 0.35386 0.35788 0.35816 0.35856 Eigenvalues --- 0.39018 0.42561 0.43028 0.44743 0.46320 Eigenvalues --- 0.46956 0.47094 0.47458 0.49252 0.51613 Eigenvalues --- 0.95656 Eigenvalue 1 is 8.70D-05 Eigenvector: D3 D1 D5 D4 D2 1 0.42500 0.42312 0.41311 0.39748 0.39560 D6 D7 D8 D13 D9 1 0.38559 -0.05039 -0.04202 -0.02219 -0.02215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.80249898D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.13493 0.06301 -0.19794 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00088589 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86796 0.00000 0.00000 0.00001 0.00001 2.86797 R2 2.06147 0.00000 0.00004 0.00000 0.00004 2.06152 R3 2.06153 0.00001 -0.00003 0.00002 -0.00001 2.06152 R4 2.06173 0.00001 0.00001 0.00003 0.00004 2.06177 R5 2.60182 0.00001 0.00005 0.00003 0.00008 2.60190 R6 2.29903 -0.00001 -0.00002 -0.00002 -0.00004 2.29899 R7 2.66253 -0.00001 -0.00000 -0.00003 -0.00003 2.66250 R8 1.90436 0.00001 0.00000 0.00000 0.00001 1.90437 R9 2.64162 0.00000 0.00002 0.00001 0.00003 2.64165 R10 2.64422 -0.00000 -0.00001 -0.00001 -0.00002 2.64420 R11 2.62823 -0.00001 -0.00002 -0.00001 -0.00003 2.62820 R12 2.03737 0.00000 -0.00000 0.00000 0.00000 2.03737 R13 2.61916 0.00001 0.00002 0.00001 0.00003 2.61920 R14 2.04417 -0.00000 0.00000 -0.00000 0.00000 2.04417 R15 2.62244 -0.00001 -0.00002 -0.00001 -0.00003 2.62241 R16 3.62431 -0.00000 0.00000 -0.00000 -0.00000 3.62431 R17 2.61983 0.00000 0.00002 0.00001 0.00003 2.61986 R18 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R19 2.05063 -0.00000 0.00000 0.00000 0.00000 2.05063 A1 1.89309 0.00001 0.00005 0.00004 0.00009 1.89317 A2 1.89307 0.00001 0.00006 0.00003 0.00009 1.89316 A3 1.99262 -0.00002 -0.00014 -0.00009 -0.00023 1.99239 A4 1.87602 0.00000 0.00006 0.00005 0.00011 1.87613 A5 1.90290 0.00000 -0.00009 0.00001 -0.00008 1.90282 A6 1.90277 0.00000 0.00007 -0.00004 0.00004 1.90281 A7 2.00209 -0.00002 -0.00010 -0.00005 -0.00014 2.00194 A8 2.12050 0.00002 0.00009 0.00007 0.00016 2.12067 A9 2.16060 -0.00000 0.00000 -0.00002 -0.00002 2.16058 A10 2.25429 0.00000 0.00003 -0.00002 0.00001 2.25430 A11 2.02330 -0.00000 -0.00002 0.00000 -0.00002 2.02328 A12 2.00559 0.00000 -0.00001 0.00002 0.00001 2.00560 A13 2.15662 -0.00000 0.00002 -0.00003 -0.00002 2.15660 A14 2.04807 0.00000 -0.00000 0.00003 0.00003 2.04811 A15 2.07849 -0.00000 -0.00001 0.00000 -0.00001 2.07848 A16 2.09116 0.00000 0.00000 0.00000 0.00001 2.09117 A17 2.08948 -0.00000 -0.00000 -0.00000 -0.00000 2.08947 A18 2.10255 -0.00000 -0.00000 0.00000 -0.00000 2.10255 A19 2.09940 0.00000 0.00001 -0.00000 0.00000 2.09940 A20 2.08462 0.00000 0.00001 0.00001 0.00002 2.08463 A21 2.09917 -0.00000 -0.00001 -0.00001 -0.00002 2.09915 A22 2.10438 -0.00000 -0.00001 -0.00000 -0.00001 2.10437 A23 2.09181 -0.00000 -0.00001 -0.00001 -0.00002 2.09178 A24 2.08700 0.00000 0.00002 0.00001 0.00003 2.08703 A25 2.08095 0.00000 0.00000 0.00000 0.00000 2.08095 A26 2.10537 0.00000 0.00001 0.00001 0.00002 2.10540 A27 2.09686 -0.00000 -0.00001 -0.00001 -0.00003 2.09683 A28 2.11199 0.00000 0.00001 -0.00000 0.00001 2.11200 A29 2.09258 0.00000 0.00001 0.00001 0.00001 2.09259 A30 2.07861 -0.00000 -0.00002 -0.00001 -0.00002 2.07859 D1 2.12851 -0.00001 -0.00300 -0.00005 -0.00304 2.12546 D2 -1.01346 -0.00001 -0.00274 -0.00003 -0.00276 -1.01622 D3 -2.12213 0.00001 -0.00287 0.00006 -0.00282 -2.12494 D4 1.01909 0.00001 -0.00261 0.00008 -0.00254 1.01656 D5 0.00310 -0.00000 -0.00283 -0.00003 -0.00285 0.00024 D6 -3.13887 0.00000 -0.00257 -0.00001 -0.00258 -3.14144 D7 3.14150 0.00000 0.00044 -0.00021 0.00024 -3.14144 D8 -0.00121 0.00001 0.00042 0.00034 0.00076 -0.00045 D9 0.00029 -0.00000 0.00018 -0.00023 -0.00005 0.00024 D10 3.14076 0.00000 0.00016 0.00032 0.00047 3.14123 D11 -0.00049 0.00000 0.00027 0.00013 0.00041 -0.00009 D12 3.14118 0.00000 0.00023 0.00013 0.00036 3.14154 D13 -3.14097 -0.00000 0.00029 -0.00040 -0.00011 -3.14108 D14 0.00070 -0.00000 0.00026 -0.00041 -0.00015 0.00054 D15 -3.14155 0.00000 -0.00003 0.00001 -0.00002 -3.14156 D16 0.00009 -0.00000 -0.00006 -0.00000 -0.00006 0.00003 D17 -0.00003 0.00000 0.00001 0.00002 0.00003 -0.00000 D18 -3.14158 -0.00000 -0.00003 0.00001 -0.00002 3.14159 D19 3.14155 -0.00000 0.00003 -0.00001 0.00002 3.14158 D20 -0.00004 0.00000 0.00002 0.00001 0.00002 -0.00001 D21 0.00004 -0.00000 -0.00000 -0.00002 -0.00002 0.00002 D22 -3.14156 0.00000 -0.00002 -0.00000 -0.00002 -3.14158 D23 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 D24 -3.14156 -0.00000 -0.00001 -0.00002 -0.00003 -3.14159 D25 3.14156 0.00000 0.00003 0.00000 0.00003 3.14159 D26 -0.00001 -0.00000 0.00003 -0.00001 0.00002 0.00001 D27 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 D28 3.14159 0.00000 -0.00002 0.00002 -0.00001 3.14158 D29 3.14158 0.00000 -0.00000 0.00001 0.00000 3.14158 D30 -0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00002 D31 -0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 D32 -3.14158 -0.00000 0.00002 -0.00002 -0.00000 -3.14158 D33 -3.14158 0.00000 0.00003 -0.00001 0.00002 -3.14157 D34 0.00003 -0.00000 0.00003 -0.00003 -0.00001 0.00002 D35 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 D36 3.14158 -0.00000 0.00000 -0.00001 -0.00000 3.14157 D37 3.14156 0.00000 -0.00001 0.00003 0.00002 3.14157 D38 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00002 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003921 0.001800 NO RMS Displacement 0.000886 0.001200 YES Predicted change in Energy=-1.910250D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002221 0.018221 -0.002965 2 6 0 0.022265 0.068286 1.513676 3 7 0 1.279093 -0.002188 2.071505 4 6 0 1.651953 0.017498 3.430067 5 6 0 0.736239 0.118545 4.481439 6 6 0 1.190971 0.130923 5.795725 7 6 0 2.547383 0.043534 6.066939 8 6 0 3.468635 -0.057285 5.034035 9 6 0 3.017360 -0.069776 3.723229 10 1 0 3.739653 -0.148671 2.917245 11 1 0 4.527238 -0.125537 5.244570 12 35 0 3.160673 0.061766 7.884049 13 1 0 0.477066 0.209327 6.604633 14 1 0 -0.318204 0.186361 4.267152 15 1 0 2.045719 -0.079400 1.421982 16 8 0 -1.001960 0.163533 2.163250 17 1 0 -0.613753 -0.831058 -0.310915 18 1 0 -0.488356 0.922896 -0.370822 19 1 0 0.983420 -0.067944 -0.462810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517665 0.000000 3 N 2.438362 1.376865 0.000000 4 C 3.810775 2.516151 1.408936 0.000000 5 C 4.545907 3.052852 2.473267 1.397901 0.000000 6 C 5.921252 4.439115 3.727640 2.412822 1.390785 7 C 6.583681 5.206634 4.192152 2.784882 2.408252 8 C 6.117509 4.928099 3.684252 2.424590 2.793253 9 C 4.796888 3.724483 2.398818 1.399248 2.411194 10 H 4.749432 3.979453 2.605971 2.156174 3.396851 11 H 6.933491 5.852514 4.542466 3.402961 3.874741 12 Br 8.497694 7.101500 6.109837 4.702782 4.178380 13 H 6.627714 5.113178 4.608388 3.390432 2.140880 14 H 4.285092 2.776957 2.721723 2.147265 1.078132 15 H 2.496811 2.030907 1.007748 2.048620 3.333796 16 O 2.390205 1.216575 2.288904 2.944385 2.897820 17 H 1.090907 2.131307 3.153699 4.455156 5.068617 18 H 1.090909 2.131296 3.153509 4.455044 5.068634 19 H 1.091040 2.202015 2.552351 3.950788 4.953935 6 7 8 9 10 6 C 0.000000 7 C 1.386019 0.000000 8 C 2.409014 1.387717 0.000000 9 C 2.769696 2.393051 1.386369 0.000000 10 H 3.854815 3.373280 2.136025 1.085145 0.000000 11 H 3.391198 2.150512 1.081492 2.144137 2.457085 12 Br 2.871517 1.917902 2.869075 4.165365 5.004862 13 H 1.081729 2.145417 3.389298 3.851426 4.936543 14 H 2.148771 3.386919 3.871385 3.389313 4.289603 15 H 4.461441 4.673585 3.882281 2.497982 2.260536 16 O 4.243216 5.277407 5.317554 4.317742 4.811327 17 H 6.439991 7.171799 6.770015 5.480770 5.462491 18 H 6.440005 7.171732 6.769860 5.480574 5.462206 19 H 6.265132 6.715357 6.032554 4.654013 4.362122 11 12 13 14 15 11 H 0.000000 12 Br 2.978159 0.000000 13 H 4.285534 2.976647 0.000000 14 H 4.952872 5.019966 2.469170 0.000000 15 H 4.557657 6.559067 5.422537 3.708605 0.000000 16 O 6.336413 7.075692 4.681400 2.212340 3.145924 17 H 7.602037 9.066469 7.077930 4.699062 3.262011 18 H 7.601843 9.066413 7.078008 4.699174 3.261944 19 H 6.718344 8.627126 7.090982 4.912375 2.163574 16 17 18 19 16 O 0.000000 17 H 2.694699 0.000000 18 H 2.694799 1.759452 0.000000 19 H 3.300227 1.776619 1.776612 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.128651 0.344829 -0.000112 2 6 0 -3.745219 -0.279207 0.000000 3 7 0 -2.706372 0.624427 0.000078 4 6 0 -1.318079 0.384126 0.000026 5 6 0 -0.755210 -0.895446 -0.000023 6 6 0 0.627775 -1.042535 -0.000039 7 6 0 1.449443 0.073668 -0.000009 8 6 0 0.905646 1.350399 0.000033 9 6 0 -0.472720 1.499143 0.000064 10 1 0 -0.895592 2.498503 0.000116 11 1 0 1.545887 2.222016 0.000045 12 35 0 3.354988 -0.143695 -0.000011 13 1 0 1.056857 -2.035524 -0.000084 14 1 0 -1.397082 -1.761685 -0.000046 15 1 0 -2.968768 1.597415 -0.000358 16 8 0 -3.592192 -1.486119 0.000114 17 1 0 -5.667707 -0.009802 -0.879733 18 1 0 -5.667644 -0.009388 0.879718 19 1 0 -5.126303 1.435867 -0.000359 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5402221 0.2734496 0.2542410 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 785.8506083182 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 371 RedAO= T EigKep= 1.40D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163642/Gau-439069.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 0.000002 -0.000000 Ang= -0.00 deg. 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) = -3013.94056566 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000005404 -0.000001468 -0.000000474 2 6 0.000011181 0.000004965 0.000001374 3 7 -0.000003550 -0.000011999 0.000003000 4 6 -0.000001768 0.000003172 0.000000232 5 6 0.000000016 0.000000513 -0.000003424 6 6 0.000002788 -0.000000654 0.000002848 7 6 -0.000003885 0.000000597 0.000001163 8 6 0.000000574 -0.000000453 -0.000003652 9 6 0.000002592 -0.000001648 0.000002278 10 1 -0.000000328 0.000000141 -0.000000115 11 1 -0.000000142 0.000000636 0.000000541 12 35 0.000000138 -0.000000441 -0.000000026 13 1 -0.000000426 0.000000446 -0.000000351 14 1 0.000000069 0.000000296 0.000000126 15 1 -0.000000033 0.000006466 -0.000000022 16 8 -0.000004047 -0.000000367 -0.000000734 17 1 0.000000971 0.000000703 -0.000000265 18 1 0.000001093 -0.000000950 -0.000000550 19 1 0.000000160 0.000000045 -0.000001948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011999 RMS 0.000002973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006153 RMS 0.000001415 Search for a local minimum. Step number 15 out of a maximum of 97 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 8 10 11 12 13 14 15 DE= -1.90D-08 DEPred=-1.91D-08 R= 9.97D-01 Trust test= 9.97D-01 RLast= 6.88D-03 DXMaxT set to 1.52D+00 ITU= 0 0 0 1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00840 0.01314 0.01787 0.01958 Eigenvalues --- 0.02122 0.02164 0.02185 0.02215 0.02239 Eigenvalues --- 0.02251 0.02262 0.02277 0.03801 0.05999 Eigenvalues --- 0.07347 0.15590 0.15885 0.15942 0.16000 Eigenvalues --- 0.16002 0.16012 0.16148 0.16794 0.17413 Eigenvalues --- 0.22002 0.22923 0.23053 0.23801 0.24507 Eigenvalues --- 0.24970 0.25194 0.30208 0.31747 0.32615 Eigenvalues --- 0.33298 0.35386 0.35788 0.35816 0.35853 Eigenvalues --- 0.38945 0.42561 0.43049 0.45039 0.46344 Eigenvalues --- 0.47004 0.47207 0.47444 0.49156 0.52246 Eigenvalues --- 0.95952 Eigenvalue 1 is 7.70D-05 Eigenvector: D3 D1 D5 D4 D2 1 0.42570 0.42356 0.41296 0.39740 0.39525 D6 D7 D8 D13 D9 1 0.38466 -0.05089 -0.04311 -0.02238 -0.02185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-9.16639314D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.11585 -0.11585 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011427 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86797 0.00000 0.00000 0.00001 0.00001 2.86798 R2 2.06152 -0.00000 0.00000 -0.00001 -0.00000 2.06151 R3 2.06152 -0.00000 -0.00000 0.00000 0.00000 2.06152 R4 2.06177 0.00000 0.00000 -0.00000 0.00000 2.06177 R5 2.60190 -0.00000 0.00001 -0.00000 0.00001 2.60191 R6 2.29899 0.00000 -0.00000 0.00000 -0.00000 2.29899 R7 2.66250 -0.00000 -0.00000 0.00000 -0.00000 2.66250 R8 1.90437 -0.00000 0.00000 -0.00000 -0.00000 1.90437 R9 2.64165 -0.00000 0.00000 -0.00000 0.00000 2.64165 R10 2.64420 0.00000 -0.00000 0.00000 -0.00000 2.64420 R11 2.62820 0.00000 -0.00000 0.00000 -0.00000 2.62820 R12 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R13 2.61920 -0.00000 0.00000 -0.00000 0.00000 2.61920 R14 2.04417 -0.00000 0.00000 -0.00000 -0.00000 2.04417 R15 2.62241 0.00000 -0.00000 0.00000 -0.00000 2.62240 R16 3.62431 0.00000 -0.00000 0.00000 -0.00000 3.62431 R17 2.61986 -0.00000 0.00000 -0.00000 0.00000 2.61986 R18 2.04372 -0.00000 0.00000 -0.00000 0.00000 2.04372 R19 2.05063 -0.00000 0.00000 -0.00000 -0.00000 2.05063 A1 1.89317 0.00000 0.00001 0.00000 0.00001 1.89319 A2 1.89316 0.00000 0.00001 -0.00001 -0.00000 1.89315 A3 1.99239 0.00000 -0.00003 0.00004 0.00001 1.99240 A4 1.87613 -0.00000 0.00001 -0.00002 -0.00001 1.87612 A5 1.90282 -0.00000 -0.00001 0.00001 -0.00000 1.90282 A6 1.90281 -0.00000 0.00000 -0.00002 -0.00001 1.90279 A7 2.00194 0.00001 -0.00002 0.00003 0.00001 2.00195 A8 2.12067 -0.00001 0.00002 -0.00003 -0.00001 2.12065 A9 2.16058 0.00000 -0.00000 0.00000 0.00000 2.16058 A10 2.25430 0.00000 0.00000 0.00001 0.00001 2.25431 A11 2.02328 -0.00000 -0.00000 -0.00001 -0.00001 2.02327 A12 2.00560 -0.00000 0.00000 -0.00000 -0.00000 2.00560 A13 2.15660 0.00000 -0.00000 0.00001 0.00000 2.15661 A14 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04810 A15 2.07848 0.00000 -0.00000 -0.00000 -0.00000 2.07848 A16 2.09117 -0.00000 0.00000 0.00000 0.00000 2.09117 A17 2.08947 0.00000 -0.00000 0.00000 0.00000 2.08947 A18 2.10255 -0.00000 -0.00000 -0.00000 -0.00000 2.10254 A19 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A20 2.08463 -0.00000 0.00000 -0.00000 0.00000 2.08463 A21 2.09915 0.00000 -0.00000 0.00000 -0.00000 2.09915 A22 2.10437 0.00000 -0.00000 0.00000 -0.00000 2.10437 A23 2.09178 0.00000 -0.00000 0.00000 -0.00000 2.09178 A24 2.08703 -0.00000 0.00000 -0.00000 0.00000 2.08703 A25 2.08095 0.00000 0.00000 0.00000 0.00000 2.08095 A26 2.10540 -0.00000 0.00000 -0.00000 0.00000 2.10540 A27 2.09683 0.00000 -0.00000 0.00000 -0.00000 2.09683 A28 2.11200 -0.00000 0.00000 0.00000 0.00000 2.11200 A29 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A30 2.07859 0.00000 -0.00000 0.00000 -0.00000 2.07859 D1 2.12546 -0.00000 -0.00035 0.00003 -0.00033 2.12514 D2 -1.01622 0.00000 -0.00032 0.00005 -0.00027 -1.01649 D3 -2.12494 -0.00000 -0.00033 -0.00000 -0.00033 -2.12527 D4 1.01656 0.00000 -0.00029 0.00002 -0.00027 1.01629 D5 0.00024 -0.00000 -0.00033 -0.00001 -0.00034 -0.00010 D6 -3.14144 0.00000 -0.00030 0.00001 -0.00028 3.14146 D7 -3.14144 -0.00000 0.00003 -0.00010 -0.00007 -3.14151 D8 -0.00045 0.00000 0.00009 0.00015 0.00024 -0.00022 D9 0.00024 -0.00000 -0.00001 -0.00012 -0.00013 0.00011 D10 3.14123 0.00000 0.00005 0.00012 0.00018 3.14141 D11 -0.00009 0.00000 0.00005 0.00001 0.00006 -0.00003 D12 3.14154 0.00000 0.00004 -0.00000 0.00004 3.14158 D13 -3.14108 -0.00000 -0.00001 -0.00024 -0.00025 -3.14133 D14 0.00054 -0.00000 -0.00002 -0.00025 -0.00026 0.00028 D15 -3.14156 -0.00000 -0.00000 -0.00001 -0.00002 -3.14158 D16 0.00003 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 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 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D20 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D21 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 D22 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D23 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 D24 -3.14159 -0.00000 -0.00000 -0.00000 -0.00001 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D26 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 D27 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D28 3.14158 0.00000 -0.00000 0.00001 0.00001 3.14159 D29 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D30 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 D31 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D32 -3.14158 -0.00000 -0.00000 -0.00001 -0.00001 -3.14159 D33 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14158 D34 0.00002 -0.00000 -0.00000 -0.00002 -0.00002 0.00000 D35 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 D36 3.14157 0.00000 -0.00000 0.00001 0.00001 3.14158 D37 3.14157 0.00000 0.00000 0.00001 0.00001 3.14159 D38 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000588 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-1.601375D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0909 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,19) 1.091 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3769 -DE/DX = 0.0 ! ! R6 R(2,16) 1.2166 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4089 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0077 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3979 -DE/DX = 0.0 ! ! R10 R(4,9) 1.3992 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3908 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0781 -DE/DX = 0.0 ! ! R13 R(6,7) 1.386 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0817 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3877 -DE/DX = 0.0 ! ! R16 R(7,12) 1.9179 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3864 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0815 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0851 -DE/DX = 0.0 ! ! A1 A(2,1,17) 108.4709 -DE/DX = 0.0 ! ! A2 A(2,1,18) 108.4699 -DE/DX = 0.0 ! ! A3 A(2,1,19) 114.1557 -DE/DX = 0.0 ! ! A4 A(17,1,18) 107.4944 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.0237 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.0228 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7027 -DE/DX = 0.0 ! ! A8 A(1,2,16) 121.5052 -DE/DX = 0.0 ! ! A9 A(3,2,16) 123.7921 -DE/DX = 0.0 ! ! A10 A(2,3,4) 129.1617 -DE/DX = 0.0 ! ! A11 A(2,3,15) 115.9256 -DE/DX = 0.0 ! ! A12 A(4,3,15) 114.9126 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.5643 -DE/DX = 0.0 ! ! A14 A(3,4,9) 117.3478 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.088 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8151 -DE/DX = 0.0 ! ! A17 A(4,5,14) 119.7179 -DE/DX = 0.0 ! ! A18 A(6,5,14) 120.467 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2869 -DE/DX = 0.0 ! ! A20 A(5,6,13) 119.4407 -DE/DX = 0.0 ! ! A21 A(7,6,13) 120.2724 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.5716 -DE/DX = 0.0 ! ! A23 A(6,7,12) 119.8503 -DE/DX = 0.0 ! ! A24 A(8,7,12) 119.5781 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.2297 -DE/DX = 0.0 ! ! A26 A(7,8,11) 120.6305 -DE/DX = 0.0 ! ! A27 A(9,8,11) 120.1398 -DE/DX = 0.0 ! ! A28 A(4,9,8) 121.0087 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.8968 -DE/DX = 0.0 ! ! A30 A(8,9,10) 119.0944 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 121.7801 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) -58.2252 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -121.7503 -DE/DX = 0.0 ! ! D4 D(18,1,2,16) 58.2444 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 0.014 -DE/DX = 0.0 ! ! D6 D(19,1,2,16) 180.0087 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.9915 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) -0.026 -DE/DX = 0.0 ! ! D9 D(16,2,3,4) 0.014 -DE/DX = 0.0 ! ! D10 D(16,2,3,15) 179.9794 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.0049 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 179.9969 -DE/DX = 0.0 ! ! D13 D(15,3,4,5) -179.9706 -DE/DX = 0.0 ! ! D14 D(15,3,4,9) 0.0312 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -179.9984 -DE/DX = 0.0 ! ! D16 D(3,4,5,14) 0.0015 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) -0.0002 -DE/DX = 0.0 ! ! D18 D(9,4,5,14) 179.9996 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 179.9992 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) -0.0008 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 0.0009 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) -179.9991 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0002 -DE/DX = 0.0 ! ! D24 D(4,5,6,13) 180.0004 -DE/DX = 0.0 ! ! D25 D(14,5,6,7) -180.0 -DE/DX = 0.0 ! ! D26 D(14,5,6,13) 0.0006 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.0001 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) 179.9993 -DE/DX = 0.0 ! ! D29 D(13,6,7,8) 179.9993 -DE/DX = 0.0 ! ! D30 D(13,6,7,12) -0.0013 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 0.0008 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) -179.9993 -DE/DX = 0.0 ! ! D33 D(12,7,8,9) -179.9986 -DE/DX = 0.0 ! ! D34 D(12,7,8,11) 0.0013 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) -0.0012 -DE/DX = 0.0 ! ! D36 D(7,8,9,10) 179.9988 -DE/DX = 0.0 ! ! D37 D(11,8,9,4) 179.9989 -DE/DX = 0.0 ! ! D38 D(11,8,9,10) -0.001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002221 0.018221 -0.002965 2 6 0 0.022265 0.068286 1.513676 3 7 0 1.279093 -0.002188 2.071505 4 6 0 1.651953 0.017498 3.430067 5 6 0 0.736239 0.118545 4.481439 6 6 0 1.190971 0.130923 5.795725 7 6 0 2.547383 0.043534 6.066939 8 6 0 3.468635 -0.057285 5.034035 9 6 0 3.017360 -0.069776 3.723229 10 1 0 3.739653 -0.148671 2.917245 11 1 0 4.527238 -0.125537 5.244570 12 35 0 3.160673 0.061766 7.884049 13 1 0 0.477066 0.209327 6.604633 14 1 0 -0.318204 0.186361 4.267152 15 1 0 2.045719 -0.079400 1.421982 16 8 0 -1.001960 0.163533 2.163250 17 1 0 -0.613753 -0.831058 -0.310915 18 1 0 -0.488356 0.922896 -0.370822 19 1 0 0.983420 -0.067944 -0.462810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517665 0.000000 3 N 2.438362 1.376865 0.000000 4 C 3.810775 2.516151 1.408936 0.000000 5 C 4.545907 3.052852 2.473267 1.397901 0.000000 6 C 5.921252 4.439115 3.727640 2.412822 1.390785 7 C 6.583681 5.206634 4.192152 2.784882 2.408252 8 C 6.117509 4.928099 3.684252 2.424590 2.793253 9 C 4.796888 3.724483 2.398818 1.399248 2.411194 10 H 4.749432 3.979453 2.605971 2.156174 3.396851 11 H 6.933491 5.852514 4.542466 3.402961 3.874741 12 Br 8.497694 7.101500 6.109837 4.702782 4.178380 13 H 6.627714 5.113178 4.608388 3.390432 2.140880 14 H 4.285092 2.776957 2.721723 2.147265 1.078132 15 H 2.496811 2.030907 1.007748 2.048620 3.333796 16 O 2.390205 1.216575 2.288904 2.944385 2.897820 17 H 1.090907 2.131307 3.153699 4.455156 5.068617 18 H 1.090909 2.131296 3.153509 4.455044 5.068634 19 H 1.091040 2.202015 2.552351 3.950788 4.953935 6 7 8 9 10 6 C 0.000000 7 C 1.386019 0.000000 8 C 2.409014 1.387717 0.000000 9 C 2.769696 2.393051 1.386369 0.000000 10 H 3.854815 3.373280 2.136025 1.085145 0.000000 11 H 3.391198 2.150512 1.081492 2.144137 2.457085 12 Br 2.871517 1.917902 2.869075 4.165365 5.004862 13 H 1.081729 2.145417 3.389298 3.851426 4.936543 14 H 2.148771 3.386919 3.871385 3.389313 4.289603 15 H 4.461441 4.673585 3.882281 2.497982 2.260536 16 O 4.243216 5.277407 5.317554 4.317742 4.811327 17 H 6.439991 7.171799 6.770015 5.480770 5.462491 18 H 6.440005 7.171732 6.769860 5.480574 5.462206 19 H 6.265132 6.715357 6.032554 4.654013 4.362122 11 12 13 14 15 11 H 0.000000 12 Br 2.978159 0.000000 13 H 4.285534 2.976647 0.000000 14 H 4.952872 5.019966 2.469170 0.000000 15 H 4.557657 6.559067 5.422537 3.708605 0.000000 16 O 6.336413 7.075692 4.681400 2.212340 3.145924 17 H 7.602037 9.066469 7.077930 4.699062 3.262011 18 H 7.601843 9.066413 7.078008 4.699174 3.261944 19 H 6.718344 8.627126 7.090982 4.912375 2.163574 16 17 18 19 16 O 0.000000 17 H 2.694699 0.000000 18 H 2.694799 1.759452 0.000000 19 H 3.300227 1.776619 1.776612 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.128651 0.344829 -0.000112 2 6 0 -3.745219 -0.279207 0.000000 3 7 0 -2.706372 0.624427 0.000078 4 6 0 -1.318079 0.384126 0.000026 5 6 0 -0.755210 -0.895446 -0.000023 6 6 0 0.627775 -1.042535 -0.000039 7 6 0 1.449443 0.073668 -0.000009 8 6 0 0.905646 1.350399 0.000033 9 6 0 -0.472720 1.499143 0.000064 10 1 0 -0.895592 2.498503 0.000116 11 1 0 1.545887 2.222016 0.000045 12 35 0 3.354988 -0.143695 -0.000011 13 1 0 1.056857 -2.035524 -0.000084 14 1 0 -1.397082 -1.761685 -0.000046 15 1 0 -2.968768 1.597415 -0.000358 16 8 0 -3.592192 -1.486119 0.000114 17 1 0 -5.667707 -0.009802 -0.879733 18 1 0 -5.667644 -0.009388 0.879718 19 1 0 -5.126303 1.435867 -0.000359 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5402221 0.2734496 0.2542410 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.81896 -62.47316 -56.29301 -56.28909 -56.28902 Alpha occ. eigenvalues -- -19.10546 -14.37265 -10.29406 -10.23915 -10.23423 Alpha occ. eigenvalues -- -10.19711 -10.19649 -10.19288 -10.19077 -10.18558 Alpha occ. eigenvalues -- -8.69163 -6.52268 -6.51015 -6.50997 -2.63306 Alpha occ. eigenvalues -- -2.62936 -2.62928 -2.61927 -2.61924 -1.06041 Alpha occ. eigenvalues -- -0.96357 -0.88297 -0.81343 -0.77279 -0.76740 Alpha occ. eigenvalues -- -0.72638 -0.65228 -0.63078 -0.59064 -0.56077 Alpha occ. eigenvalues -- -0.50384 -0.48843 -0.47276 -0.47214 -0.46017 Alpha occ. eigenvalues -- -0.44425 -0.42586 -0.41968 -0.41924 -0.38547 Alpha occ. eigenvalues -- -0.37745 -0.37397 -0.34250 -0.29753 -0.29476 Alpha occ. eigenvalues -- -0.27706 -0.27392 -0.23462 Alpha virt. eigenvalues -- -0.03888 -0.03365 -0.02316 -0.01247 0.00523 Alpha virt. eigenvalues -- 0.01451 0.01453 0.02892 0.03891 0.04040 Alpha virt. eigenvalues -- 0.04222 0.05064 0.05134 0.05989 0.07125 Alpha virt. eigenvalues -- 0.07297 0.07984 0.08097 0.08523 0.09890 Alpha virt. eigenvalues -- 0.11025 0.11422 0.11427 0.11801 0.12968 Alpha virt. eigenvalues -- 0.13281 0.14318 0.14402 0.14930 0.15072 Alpha virt. eigenvalues -- 0.15337 0.16400 0.17038 0.17063 0.17735 Alpha virt. eigenvalues -- 0.18618 0.19167 0.19308 0.20319 0.20987 Alpha virt. eigenvalues -- 0.21636 0.22426 0.22428 0.22538 0.23614 Alpha virt. eigenvalues -- 0.24106 0.24280 0.24805 0.25651 0.26516 Alpha virt. eigenvalues -- 0.27526 0.28038 0.28586 0.28939 0.29459 Alpha virt. eigenvalues -- 0.29542 0.31009 0.31508 0.33513 0.33803 Alpha virt. eigenvalues -- 0.34193 0.34807 0.35737 0.36629 0.38324 Alpha virt. eigenvalues -- 0.40210 0.40957 0.41453 0.42974 0.43283 Alpha virt. eigenvalues -- 0.44849 0.46042 0.47698 0.48523 0.49037 Alpha virt. eigenvalues -- 0.51044 0.51179 0.51790 0.52111 0.52848 Alpha virt. eigenvalues -- 0.53293 0.53993 0.55841 0.55883 0.57811 Alpha virt. eigenvalues -- 0.58489 0.59473 0.60351 0.60463 0.61386 Alpha virt. eigenvalues -- 0.61933 0.62898 0.63877 0.65320 0.65572 Alpha virt. eigenvalues -- 0.65978 0.67867 0.68469 0.68806 0.70012 Alpha virt. eigenvalues -- 0.70316 0.72061 0.73286 0.75172 0.75878 Alpha virt. eigenvalues -- 0.76503 0.77343 0.77443 0.78704 0.79267 Alpha virt. eigenvalues -- 0.80898 0.81275 0.83655 0.83996 0.84027 Alpha virt. eigenvalues -- 0.84534 0.86764 0.88940 0.89369 0.90218 Alpha virt. eigenvalues -- 0.91504 0.92936 0.94076 0.96626 0.99892 Alpha virt. eigenvalues -- 1.02920 1.03159 1.05693 1.08334 1.09896 Alpha virt. eigenvalues -- 1.12055 1.12345 1.13284 1.13464 1.14377 Alpha virt. eigenvalues -- 1.16334 1.18771 1.20932 1.21987 1.22983 Alpha virt. eigenvalues -- 1.23045 1.27128 1.27658 1.28971 1.30039 Alpha virt. eigenvalues -- 1.30391 1.31354 1.33930 1.34470 1.35755 Alpha virt. eigenvalues -- 1.38429 1.40863 1.43485 1.44406 1.47617 Alpha virt. eigenvalues -- 1.50803 1.51382 1.53354 1.54348 1.55681 Alpha virt. eigenvalues -- 1.59978 1.60765 1.60821 1.69242 1.69949 Alpha virt. eigenvalues -- 1.73807 1.73908 1.76184 1.76896 1.78109 Alpha virt. eigenvalues -- 1.79246 1.81179 1.82540 1.86266 1.87896 Alpha virt. eigenvalues -- 1.89792 1.89857 1.91362 1.94732 1.98720 Alpha virt. eigenvalues -- 1.99458 2.00895 2.02025 2.09003 2.11782 Alpha virt. eigenvalues -- 2.14867 2.15392 2.16677 2.22173 2.25383 Alpha virt. eigenvalues -- 2.26498 2.27531 2.30486 2.32071 2.33863 Alpha virt. eigenvalues -- 2.35753 2.38652 2.46906 2.49562 2.52316 Alpha virt. eigenvalues -- 2.54394 2.61886 2.63018 2.64268 2.65978 Alpha virt. eigenvalues -- 2.69499 2.74065 2.75312 2.77248 2.78752 Alpha virt. eigenvalues -- 2.79659 2.80016 2.81738 2.83492 2.84857 Alpha virt. eigenvalues -- 2.85032 2.89435 2.94151 2.96991 2.99423 Alpha virt. eigenvalues -- 3.04814 3.07723 3.09735 3.10788 3.12083 Alpha virt. eigenvalues -- 3.16564 3.16937 3.20226 3.22122 3.26050 Alpha virt. eigenvalues -- 3.26547 3.27791 3.28049 3.31880 3.34455 Alpha virt. eigenvalues -- 3.34636 3.36319 3.38370 3.42253 3.42297 Alpha virt. eigenvalues -- 3.42422 3.45557 3.47176 3.48003 3.49724 Alpha virt. eigenvalues -- 3.50104 3.54659 3.55966 3.57697 3.58409 Alpha virt. eigenvalues -- 3.58618 3.59683 3.61195 3.64644 3.65391 Alpha virt. eigenvalues -- 3.70110 3.74748 3.76096 3.76750 3.82302 Alpha virt. eigenvalues -- 3.83671 3.85831 3.87456 3.91607 3.91644 Alpha virt. eigenvalues -- 3.94364 3.96414 4.00939 4.07840 4.13803 Alpha virt. eigenvalues -- 4.19314 4.25777 4.33954 4.37031 4.52147 Alpha virt. eigenvalues -- 4.55113 4.72253 4.80589 4.96422 5.03617 Alpha virt. eigenvalues -- 5.05775 5.07778 5.11654 5.27077 5.32524 Alpha virt. eigenvalues -- 5.42269 5.55114 5.72577 6.13154 6.19420 Alpha virt. eigenvalues -- 6.24388 6.24556 6.40519 6.42537 6.82606 Alpha virt. eigenvalues -- 6.91567 6.98685 7.06073 7.23992 7.29917 Alpha virt. eigenvalues -- 7.56497 7.69597 7.86826 23.64038 23.95725 Alpha virt. eigenvalues -- 23.99572 24.00480 24.07070 24.08769 24.11180 Alpha virt. eigenvalues -- 24.17077 35.68961 48.11723 50.04809 289.77283 Alpha virt. eigenvalues -- 289.90665 290.098491020.95675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.812878 -0.179185 -0.068464 -0.195960 0.108516 0.029307 2 C -0.179185 4.964978 0.421092 -0.078805 -0.019894 0.029499 3 N -0.068464 0.421092 6.691257 -0.038364 -0.014340 0.076746 4 C -0.195960 -0.078805 -0.038364 8.416249 -0.222603 -0.463833 5 C 0.108516 -0.019894 -0.014340 -0.222603 8.545489 -1.676176 6 C 0.029307 0.029499 0.076746 -0.463833 -1.676176 10.018536 7 C -0.007361 -0.027755 -0.009489 -1.046510 0.044855 -0.100429 8 C 0.022708 0.068015 0.096869 0.421166 -0.525200 0.219091 9 C -0.100977 -0.177018 -0.158319 -0.833973 -1.367939 -1.991381 10 H -0.000758 0.007725 -0.003143 -0.030972 0.014764 0.011410 11 H -0.000015 -0.000216 -0.000675 0.031620 0.010977 -0.019350 12 Br -0.000178 -0.000933 -0.000891 0.043711 0.036093 0.110889 13 H 0.000101 0.000819 -0.000664 0.035793 -0.029521 0.435669 14 H 0.002510 0.009367 -0.001159 -0.134390 0.521277 -0.063903 15 H 0.038765 -0.047218 0.351862 -0.098525 0.022163 0.006896 16 O -0.015331 0.457581 0.026579 -0.484899 0.307734 0.119076 17 H 0.399149 -0.019651 -0.000906 -0.004752 -0.003831 0.000381 18 H 0.399253 -0.019747 -0.000907 -0.004781 -0.003776 0.000377 19 H 0.392364 -0.063296 0.002768 0.035675 0.009291 0.000832 7 8 9 10 11 12 1 C -0.007361 0.022708 -0.100977 -0.000758 -0.000015 -0.000178 2 C -0.027755 0.068015 -0.177018 0.007725 -0.000216 -0.000933 3 N -0.009489 0.096869 -0.158319 -0.003143 -0.000675 -0.000891 4 C -1.046510 0.421166 -0.833973 -0.030972 0.031620 0.043711 5 C 0.044855 -0.525200 -1.367939 0.014764 0.010977 0.036093 6 C -0.100429 0.219091 -1.991381 0.011410 -0.019350 0.110889 7 C 6.033692 -0.188660 0.928800 0.005201 -0.084997 -0.205424 8 C -0.188660 7.348436 -1.495946 -0.029463 0.438451 0.100269 9 C 0.928800 -1.495946 11.577325 0.349776 -0.038658 0.041329 10 H 0.005201 -0.029463 0.349776 0.593357 -0.006270 -0.000207 11 H -0.084997 0.438451 -0.038658 -0.006270 0.559785 -0.004619 12 Br -0.205424 0.100269 0.041329 -0.000207 -0.004619 34.948628 13 H -0.102986 -0.006262 0.002767 0.000063 -0.000020 -0.005265 14 H 0.037267 -0.002686 -0.016749 -0.000352 0.000039 -0.000438 15 H 0.001544 0.007232 0.007517 0.012195 -0.000042 -0.000022 16 O 0.003563 0.005031 -0.093314 0.000023 -0.000002 0.000094 17 H -0.000069 0.000155 0.004159 -0.000001 0.000000 0.000000 18 H -0.000069 0.000153 0.004119 -0.000001 0.000000 0.000000 19 H -0.000208 -0.001994 -0.022469 0.000017 0.000000 -0.000002 13 14 15 16 17 18 1 C 0.000101 0.002510 0.038765 -0.015331 0.399149 0.399253 2 C 0.000819 0.009367 -0.047218 0.457581 -0.019651 -0.019747 3 N -0.000664 -0.001159 0.351862 0.026579 -0.000906 -0.000907 4 C 0.035793 -0.134390 -0.098525 -0.484899 -0.004752 -0.004781 5 C -0.029521 0.521277 0.022163 0.307734 -0.003831 -0.003776 6 C 0.435669 -0.063903 0.006896 0.119076 0.000381 0.000377 7 C -0.102986 0.037267 0.001544 0.003563 -0.000069 -0.000069 8 C -0.006262 -0.002686 0.007232 0.005031 0.000155 0.000153 9 C 0.002767 -0.016749 0.007517 -0.093314 0.004159 0.004119 10 H 0.000063 -0.000352 0.012195 0.000023 -0.000001 -0.000001 11 H -0.000020 0.000039 -0.000042 -0.000002 0.000000 0.000000 12 Br -0.005265 -0.000438 -0.000022 0.000094 0.000000 0.000000 13 H 0.556968 -0.004888 0.000033 0.000076 0.000000 0.000000 14 H -0.004888 0.500134 -0.000161 -0.003773 0.000004 0.000004 15 H 0.000033 -0.000161 0.470715 0.006562 -0.000710 -0.000703 16 O 0.000076 -0.003773 0.006562 8.139817 0.000348 0.000343 17 H 0.000000 0.000004 -0.000710 0.000348 0.525701 -0.023803 18 H 0.000000 0.000004 -0.000703 0.000343 -0.023803 0.525702 19 H -0.000000 0.000028 0.005483 0.005782 -0.027815 -0.027810 19 1 C 0.392364 2 C -0.063296 3 N 0.002768 4 C 0.035675 5 C 0.009291 6 C 0.000832 7 C -0.000208 8 C -0.001994 9 C -0.022469 10 H 0.000017 11 H 0.000000 12 Br -0.000002 13 H -0.000000 14 H 0.000028 15 H 0.005483 16 O 0.005782 17 H -0.027815 18 H -0.027810 19 H 0.581259 Mulliken charges: 1 1 C -0.637321 2 C 0.674641 3 N -0.369854 4 C 0.654154 5 C 0.242120 6 C -0.743639 7 C 0.719034 8 C -0.477364 9 C -0.619050 10 H 0.076636 11 H 0.113989 12 Br -0.063036 13 H 0.117317 14 H 0.157867 15 H 0.216415 16 O -0.475290 17 H 0.151641 18 H 0.151643 19 H 0.110095 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.223942 2 C 0.674641 3 N -0.153439 4 C 0.654154 5 C 0.399988 6 C -0.626321 7 C 0.719034 8 C -0.363374 9 C -0.542414 12 Br -0.063036 16 O -0.475290 Electronic spatial extent (au): = 3792.4668 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3799 Y= 3.6748 Z= -0.0008 Tot= 4.3781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.8565 YY= -74.1613 ZZ= -80.2613 XY= -12.7390 XZ= 0.0027 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9032 YY= 1.5984 ZZ= -4.5016 XY= -12.7390 XZ= 0.0027 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.6681 YYY= 8.7412 ZZZ= 0.0001 XYY= 39.9390 XXY= 43.8400 XXZ= -0.0083 XZZ= 25.0452 YZZ= -4.3834 YYZ= -0.0027 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3553.3120 YYYY= -436.9542 ZZZZ= -98.3820 XXXY= -169.5354 XXXZ= 0.0246 YYYX= -52.8333 YYYZ= -0.0012 ZZZX= -0.0031 ZZZY= -0.0010 XXYY= -769.3534 XXZZ= -659.8150 YYZZ= -102.1568 XXYZ= -0.0015 YYXZ= 0.0092 ZZXY= 2.2170 N-N= 7.858506083182D+02 E-N=-8.749090813200D+03 KE= 3.009332894621D+03 B after Tr= -0.026037 -0.060774 0.006611 Rot= 0.999678 -0.006586 -0.001671 -0.024443 Ang= -2.91 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,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,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,8,B10,9,A9,4,D8,0 Br,7,B11,8,A10,9,D9,0 H,6,B12,7,A11,8,D10,0 H,5,B13,4,A12,9,D11,0 H,3,B14,4,A13,5,D12,0 O,2,B15,1,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.51766477 B2=1.37686497 B3=1.40893646 B4=1.39790083 B5=1.3907847 B6=1.38601874 B7=1.38771722 B8=1.39924808 B9=1.08514547 B10=1.08149187 B11=1.91790209 B12=1.08172949 B13=1.07813191 B14=1.00774824 B15=1.21657501 B16=1.09090712 B17=1.09090938 B18=1.09104048 A1=114.70273525 A2=129.16173073 A3=123.56425034 A4=119.81510137 A5=120.28688781 A6=120.57159813 A7=119.08797106 A8=119.89683841 A9=120.13979084 A10=119.57806631 A11=120.272415 A12=119.71788975 A13=114.9126226 A14=121.50518747 A15=108.47090718 A16=108.46994381 A17=114.15574767 D1=-179.99149472 D2=-0.00487183 D3=-179.99840399 D4=-0.00017718 D5=-0.00011178 D6=-0.00022138 D7=-179.99913083 D8=179.99891443 D9=-179.99862583 D10=179.99927923 D11=179.99963642 D12=-179.97063608 D13=179.99468607 D14=121.78009245 D15=-121.75028924 D16=0.01399005 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\FOpt\RB3LYP\6-311+G(2d,p)\C8H8Br1N1O1\BESSELMAN\ 24-Sep-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C8H8 ONBr para-bromoacetanilide C1\\0,1\C,-0.0022212798,0.0182206072,-0.002 96547\C,0.0222651972,0.068285802,1.5136756334\N,1.2790933753,-0.002188 1651,2.0715048988\C,1.6519532382,0.0174979813,3.4300666164\C,0.7362390 982,0.1185447851,4.4814390031\C,1.1909705292,0.1309233045,5.7957251919 \C,2.5473828148,0.0435337067,6.0669386248\C,3.4686347042,-0.0572845331 ,5.0340350815\C,3.0173595401,-0.0697761691,3.7232287539\H,3.7396525055 ,-0.148670865,2.9172453833\H,4.5272382364,-0.1255367497,5.2445697685\B r,3.1606732617,0.0617661832,7.8840491931\H,0.4770661903,0.2093273947,6 .6046331522\H,-0.3182039826,0.1863612412,4.2671515159\H,2.0457191612,- 0.0793995343,1.4219821306\O,-1.0019596747,0.1635325446,2.1632495161\H, -0.6137530033,-0.831058194,-0.3109148296\H,-0.4883558082,0.9228963769, -0.3708217484\H,0.9834197792,-0.0679436701,-0.462809742\\Version=ES64L -G16RevC.01\State=1-A\HF=-3013.9405657\RMSD=5.215e-09\RMSF=2.973e-06\D ipole=0.9070317,-0.1147052,-1.4598211\Quadrupole=-5.9213749,-3.3177658 ,9.2391407,-0.0085088,-5.6504302,0.8336192\PG=C01 [X(C8H8Br1N1O1)]\\@ The archive entry for this job was punched. FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 0 days 1 hours 57 minutes 22.1 seconds. Elapsed time: 0 days 1 hours 57 minutes 48.3 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 24 09:03:16 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/163642/Gau-439069.chk" --------------------------------- C8H8ONBr para-bromoacetanilide C1 --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0022212798,0.0182206072,-0.00296547 C,0,0.0222651972,0.068285802,1.5136756334 N,0,1.2790933753,-0.0021881651,2.0715048988 C,0,1.6519532382,0.0174979813,3.4300666164 C,0,0.7362390982,0.1185447851,4.4814390031 C,0,1.1909705292,0.1309233045,5.7957251919 C,0,2.5473828148,0.0435337067,6.0669386248 C,0,3.4686347042,-0.0572845331,5.0340350815 C,0,3.0173595401,-0.0697761691,3.7232287539 H,0,3.7396525055,-0.148670865,2.9172453833 H,0,4.5272382364,-0.1255367497,5.2445697685 Br,0,3.1606732617,0.0617661832,7.8840491931 H,0,0.4770661903,0.2093273947,6.6046331522 H,0,-0.3182039826,0.1863612412,4.2671515159 H,0,2.0457191612,-0.0793995343,1.4219821306 O,0,-1.0019596747,0.1635325446,2.1632495161 H,0,-0.6137530033,-0.831058194,-0.3109148296 H,0,-0.4883558082,0.9228963769,-0.3708217484 H,0,0.9834197792,-0.0679436701,-0.462809742 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0909 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0909 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.091 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3769 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.2166 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4089 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0077 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3979 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.3992 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3908 calculate D2E/DX2 analytically ! ! R12 R(5,14) 1.0781 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.386 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0817 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3877 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.9179 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.3864 calculate D2E/DX2 analytically ! ! R18 R(8,11) 1.0815 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.0851 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 108.4709 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 108.4699 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 114.1557 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 107.4944 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 109.0237 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 109.0228 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.7027 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 121.5052 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 123.7921 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 129.1617 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 115.9256 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 114.9126 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 123.5643 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 117.3478 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 119.088 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.8151 calculate D2E/DX2 analytically ! ! A17 A(4,5,14) 119.7179 calculate D2E/DX2 analytically ! ! A18 A(6,5,14) 120.467 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.2869 calculate D2E/DX2 analytically ! ! A20 A(5,6,13) 119.4407 calculate D2E/DX2 analytically ! ! A21 A(7,6,13) 120.2724 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.5716 calculate D2E/DX2 analytically ! ! A23 A(6,7,12) 119.8503 calculate D2E/DX2 analytically ! ! A24 A(8,7,12) 119.5781 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.2297 calculate D2E/DX2 analytically ! ! A26 A(7,8,11) 120.6305 calculate D2E/DX2 analytically ! ! A27 A(9,8,11) 120.1398 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 121.0087 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 119.8968 calculate D2E/DX2 analytically ! ! A30 A(8,9,10) 119.0944 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 121.7801 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,16) -58.2252 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) -121.7503 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,16) 58.2444 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 0.014 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,16) -179.9913 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.9915 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,15) -0.026 calculate D2E/DX2 analytically ! ! D9 D(16,2,3,4) 0.014 calculate D2E/DX2 analytically ! ! D10 D(16,2,3,15) 179.9794 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -0.0049 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) 179.9969 calculate D2E/DX2 analytically ! ! D13 D(15,3,4,5) -179.9706 calculate D2E/DX2 analytically ! ! D14 D(15,3,4,9) 0.0312 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) -179.9984 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,14) 0.0015 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,6) -0.0002 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,14) 179.9996 calculate D2E/DX2 analytically ! ! D19 D(3,4,9,8) 179.9992 calculate D2E/DX2 analytically ! ! D20 D(3,4,9,10) -0.0008 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,8) 0.0009 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,10) -179.9991 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.0002 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,13) -179.9996 calculate D2E/DX2 analytically ! ! D25 D(14,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(14,5,6,13) 0.0006 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) -0.0001 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,12) 179.9993 calculate D2E/DX2 analytically ! ! D29 D(13,6,7,8) 179.9993 calculate D2E/DX2 analytically ! ! D30 D(13,6,7,12) -0.0013 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) 0.0008 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,11) -179.9993 calculate D2E/DX2 analytically ! ! D33 D(12,7,8,9) -179.9986 calculate D2E/DX2 analytically ! ! D34 D(12,7,8,11) 0.0013 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,4) -0.0012 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,10) 179.9988 calculate D2E/DX2 analytically ! ! D37 D(11,8,9,4) 179.9989 calculate D2E/DX2 analytically ! ! D38 D(11,8,9,10) -0.001 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002221 0.018221 -0.002965 2 6 0 0.022265 0.068286 1.513676 3 7 0 1.279093 -0.002188 2.071505 4 6 0 1.651953 0.017498 3.430067 5 6 0 0.736239 0.118545 4.481439 6 6 0 1.190971 0.130923 5.795725 7 6 0 2.547383 0.043534 6.066939 8 6 0 3.468635 -0.057285 5.034035 9 6 0 3.017360 -0.069776 3.723229 10 1 0 3.739653 -0.148671 2.917245 11 1 0 4.527238 -0.125537 5.244570 12 35 0 3.160673 0.061766 7.884049 13 1 0 0.477066 0.209327 6.604633 14 1 0 -0.318204 0.186361 4.267152 15 1 0 2.045719 -0.079400 1.421982 16 8 0 -1.001960 0.163533 2.163250 17 1 0 -0.613753 -0.831058 -0.310915 18 1 0 -0.488356 0.922896 -0.370822 19 1 0 0.983420 -0.067944 -0.462810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517665 0.000000 3 N 2.438362 1.376865 0.000000 4 C 3.810775 2.516151 1.408936 0.000000 5 C 4.545907 3.052852 2.473267 1.397901 0.000000 6 C 5.921252 4.439115 3.727640 2.412822 1.390785 7 C 6.583681 5.206634 4.192152 2.784882 2.408252 8 C 6.117509 4.928099 3.684252 2.424590 2.793253 9 C 4.796888 3.724483 2.398818 1.399248 2.411194 10 H 4.749432 3.979453 2.605971 2.156174 3.396851 11 H 6.933491 5.852514 4.542466 3.402961 3.874741 12 Br 8.497694 7.101500 6.109837 4.702782 4.178380 13 H 6.627714 5.113178 4.608388 3.390432 2.140880 14 H 4.285092 2.776957 2.721723 2.147265 1.078132 15 H 2.496811 2.030907 1.007748 2.048620 3.333796 16 O 2.390205 1.216575 2.288904 2.944385 2.897820 17 H 1.090907 2.131307 3.153699 4.455156 5.068617 18 H 1.090909 2.131296 3.153509 4.455044 5.068634 19 H 1.091040 2.202015 2.552351 3.950788 4.953935 6 7 8 9 10 6 C 0.000000 7 C 1.386019 0.000000 8 C 2.409014 1.387717 0.000000 9 C 2.769696 2.393051 1.386369 0.000000 10 H 3.854815 3.373280 2.136025 1.085145 0.000000 11 H 3.391198 2.150512 1.081492 2.144137 2.457085 12 Br 2.871517 1.917902 2.869075 4.165365 5.004862 13 H 1.081729 2.145417 3.389298 3.851426 4.936543 14 H 2.148771 3.386919 3.871385 3.389313 4.289603 15 H 4.461441 4.673585 3.882281 2.497982 2.260536 16 O 4.243216 5.277407 5.317554 4.317742 4.811327 17 H 6.439991 7.171799 6.770015 5.480770 5.462491 18 H 6.440005 7.171732 6.769860 5.480574 5.462206 19 H 6.265132 6.715357 6.032554 4.654013 4.362122 11 12 13 14 15 11 H 0.000000 12 Br 2.978159 0.000000 13 H 4.285534 2.976647 0.000000 14 H 4.952872 5.019966 2.469170 0.000000 15 H 4.557657 6.559067 5.422537 3.708605 0.000000 16 O 6.336413 7.075692 4.681400 2.212340 3.145924 17 H 7.602037 9.066469 7.077930 4.699062 3.262011 18 H 7.601843 9.066413 7.078008 4.699174 3.261944 19 H 6.718344 8.627126 7.090982 4.912375 2.163574 16 17 18 19 16 O 0.000000 17 H 2.694699 0.000000 18 H 2.694799 1.759452 0.000000 19 H 3.300227 1.776619 1.776612 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.128651 0.344829 -0.000112 2 6 0 -3.745219 -0.279207 0.000000 3 7 0 -2.706372 0.624427 0.000078 4 6 0 -1.318079 0.384126 0.000026 5 6 0 -0.755210 -0.895446 -0.000023 6 6 0 0.627775 -1.042535 -0.000039 7 6 0 1.449443 0.073668 -0.000009 8 6 0 0.905646 1.350399 0.000033 9 6 0 -0.472720 1.499143 0.000064 10 1 0 -0.895592 2.498503 0.000116 11 1 0 1.545887 2.222016 0.000045 12 35 0 3.354988 -0.143695 -0.000011 13 1 0 1.056857 -2.035524 -0.000084 14 1 0 -1.397082 -1.761685 -0.000046 15 1 0 -2.968768 1.597415 -0.000358 16 8 0 -3.592192 -1.486119 0.000114 17 1 0 -5.667707 -0.009802 -0.879733 18 1 0 -5.667644 -0.009388 0.879718 19 1 0 -5.126303 1.435867 -0.000359 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5402221 0.2734496 0.2542410 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 785.8506083182 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 371 RedAO= T EigKep= 1.40D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163642/Gau-439069.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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) = -3013.94056566 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 371 NBasis= 371 NAE= 53 NBE= 53 NFC= 0 NFV= 0 NROrb= 371 NOA= 53 NOB= 53 NVA= 318 NVB= 318 **** Warning!!: The largest alpha MO coefficient is 0.19946838D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 2.81D-14 1.67D-09 XBig12= 2.25D+02 1.05D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 2.81D-14 1.67D-09 XBig12= 4.38D+01 1.66D+00. 57 vectors produced by pass 2 Test12= 2.81D-14 1.67D-09 XBig12= 5.75D-01 1.19D-01. 57 vectors produced by pass 3 Test12= 2.81D-14 1.67D-09 XBig12= 6.29D-03 9.58D-03. 57 vectors produced by pass 4 Test12= 2.81D-14 1.67D-09 XBig12= 2.31D-05 4.86D-04. 55 vectors produced by pass 5 Test12= 2.81D-14 1.67D-09 XBig12= 5.14D-08 3.05D-05. 28 vectors produced by pass 6 Test12= 2.81D-14 1.67D-09 XBig12= 7.74D-11 1.02D-06. 3 vectors produced by pass 7 Test12= 2.81D-14 1.67D-09 XBig12= 1.07D-13 3.10D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 371 with 60 vectors. Isotropic polarizability for W= 0.000000 134.12 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.81896 -62.47316 -56.29301 -56.28909 -56.28902 Alpha occ. eigenvalues -- -19.10546 -14.37265 -10.29406 -10.23915 -10.23423 Alpha occ. eigenvalues -- -10.19711 -10.19649 -10.19288 -10.19077 -10.18558 Alpha occ. eigenvalues -- -8.69163 -6.52268 -6.51015 -6.50997 -2.63306 Alpha occ. eigenvalues -- -2.62936 -2.62928 -2.61927 -2.61924 -1.06041 Alpha occ. eigenvalues -- -0.96357 -0.88297 -0.81343 -0.77279 -0.76740 Alpha occ. eigenvalues -- -0.72638 -0.65228 -0.63078 -0.59064 -0.56077 Alpha occ. eigenvalues -- -0.50384 -0.48843 -0.47276 -0.47214 -0.46017 Alpha occ. eigenvalues -- -0.44425 -0.42586 -0.41968 -0.41924 -0.38547 Alpha occ. eigenvalues -- -0.37745 -0.37397 -0.34250 -0.29753 -0.29476 Alpha occ. eigenvalues -- -0.27706 -0.27392 -0.23462 Alpha virt. eigenvalues -- -0.03888 -0.03365 -0.02316 -0.01247 0.00523 Alpha virt. eigenvalues -- 0.01451 0.01453 0.02892 0.03891 0.04040 Alpha virt. eigenvalues -- 0.04222 0.05064 0.05134 0.05989 0.07125 Alpha virt. eigenvalues -- 0.07297 0.07984 0.08097 0.08523 0.09890 Alpha virt. eigenvalues -- 0.11025 0.11422 0.11427 0.11801 0.12968 Alpha virt. eigenvalues -- 0.13281 0.14318 0.14402 0.14930 0.15072 Alpha virt. eigenvalues -- 0.15337 0.16400 0.17038 0.17063 0.17735 Alpha virt. eigenvalues -- 0.18618 0.19167 0.19308 0.20319 0.20987 Alpha virt. eigenvalues -- 0.21636 0.22426 0.22428 0.22538 0.23614 Alpha virt. eigenvalues -- 0.24106 0.24280 0.24805 0.25651 0.26516 Alpha virt. eigenvalues -- 0.27526 0.28038 0.28586 0.28939 0.29459 Alpha virt. eigenvalues -- 0.29542 0.31009 0.31508 0.33513 0.33803 Alpha virt. eigenvalues -- 0.34193 0.34807 0.35737 0.36629 0.38324 Alpha virt. eigenvalues -- 0.40210 0.40957 0.41453 0.42974 0.43283 Alpha virt. eigenvalues -- 0.44849 0.46042 0.47698 0.48523 0.49037 Alpha virt. eigenvalues -- 0.51044 0.51179 0.51790 0.52111 0.52848 Alpha virt. eigenvalues -- 0.53293 0.53993 0.55841 0.55883 0.57811 Alpha virt. eigenvalues -- 0.58489 0.59473 0.60351 0.60463 0.61386 Alpha virt. eigenvalues -- 0.61933 0.62898 0.63877 0.65320 0.65572 Alpha virt. eigenvalues -- 0.65978 0.67867 0.68469 0.68806 0.70012 Alpha virt. eigenvalues -- 0.70316 0.72061 0.73286 0.75172 0.75878 Alpha virt. eigenvalues -- 0.76503 0.77343 0.77443 0.78704 0.79267 Alpha virt. eigenvalues -- 0.80898 0.81275 0.83655 0.83996 0.84027 Alpha virt. eigenvalues -- 0.84534 0.86764 0.88940 0.89369 0.90218 Alpha virt. eigenvalues -- 0.91504 0.92936 0.94076 0.96626 0.99892 Alpha virt. eigenvalues -- 1.02920 1.03159 1.05693 1.08334 1.09896 Alpha virt. eigenvalues -- 1.12055 1.12345 1.13284 1.13464 1.14377 Alpha virt. eigenvalues -- 1.16334 1.18771 1.20932 1.21987 1.22983 Alpha virt. eigenvalues -- 1.23045 1.27128 1.27658 1.28971 1.30039 Alpha virt. eigenvalues -- 1.30391 1.31354 1.33930 1.34470 1.35755 Alpha virt. eigenvalues -- 1.38429 1.40863 1.43485 1.44406 1.47617 Alpha virt. eigenvalues -- 1.50803 1.51382 1.53354 1.54348 1.55681 Alpha virt. eigenvalues -- 1.59978 1.60765 1.60821 1.69242 1.69949 Alpha virt. eigenvalues -- 1.73807 1.73908 1.76184 1.76896 1.78109 Alpha virt. eigenvalues -- 1.79246 1.81179 1.82540 1.86266 1.87896 Alpha virt. eigenvalues -- 1.89792 1.89857 1.91362 1.94732 1.98720 Alpha virt. eigenvalues -- 1.99458 2.00895 2.02025 2.09003 2.11782 Alpha virt. eigenvalues -- 2.14867 2.15392 2.16677 2.22173 2.25383 Alpha virt. eigenvalues -- 2.26498 2.27531 2.30486 2.32071 2.33863 Alpha virt. eigenvalues -- 2.35753 2.38652 2.46906 2.49562 2.52316 Alpha virt. eigenvalues -- 2.54394 2.61886 2.63018 2.64268 2.65978 Alpha virt. eigenvalues -- 2.69499 2.74065 2.75312 2.77248 2.78752 Alpha virt. eigenvalues -- 2.79659 2.80016 2.81738 2.83492 2.84857 Alpha virt. eigenvalues -- 2.85032 2.89435 2.94151 2.96991 2.99423 Alpha virt. eigenvalues -- 3.04814 3.07723 3.09735 3.10788 3.12083 Alpha virt. eigenvalues -- 3.16564 3.16937 3.20226 3.22122 3.26050 Alpha virt. eigenvalues -- 3.26547 3.27791 3.28049 3.31880 3.34455 Alpha virt. eigenvalues -- 3.34636 3.36319 3.38370 3.42253 3.42297 Alpha virt. eigenvalues -- 3.42422 3.45557 3.47176 3.48003 3.49724 Alpha virt. eigenvalues -- 3.50104 3.54659 3.55966 3.57697 3.58409 Alpha virt. eigenvalues -- 3.58618 3.59683 3.61195 3.64644 3.65391 Alpha virt. eigenvalues -- 3.70110 3.74748 3.76096 3.76750 3.82302 Alpha virt. eigenvalues -- 3.83671 3.85831 3.87456 3.91607 3.91644 Alpha virt. eigenvalues -- 3.94364 3.96414 4.00940 4.07840 4.13803 Alpha virt. eigenvalues -- 4.19314 4.25777 4.33954 4.37031 4.52147 Alpha virt. eigenvalues -- 4.55113 4.72253 4.80589 4.96422 5.03617 Alpha virt. eigenvalues -- 5.05775 5.07778 5.11654 5.27077 5.32524 Alpha virt. eigenvalues -- 5.42269 5.55114 5.72577 6.13154 6.19420 Alpha virt. eigenvalues -- 6.24388 6.24556 6.40519 6.42537 6.82606 Alpha virt. eigenvalues -- 6.91567 6.98685 7.06073 7.23992 7.29917 Alpha virt. eigenvalues -- 7.56497 7.69597 7.86826 23.64038 23.95725 Alpha virt. eigenvalues -- 23.99572 24.00480 24.07070 24.08769 24.11180 Alpha virt. eigenvalues -- 24.17077 35.68961 48.11723 50.04809 289.77283 Alpha virt. eigenvalues -- 289.90665 290.098491020.95675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.812878 -0.179185 -0.068464 -0.195960 0.108516 0.029307 2 C -0.179185 4.964978 0.421092 -0.078805 -0.019894 0.029499 3 N -0.068464 0.421092 6.691258 -0.038364 -0.014340 0.076746 4 C -0.195960 -0.078805 -0.038364 8.416249 -0.222603 -0.463833 5 C 0.108516 -0.019894 -0.014340 -0.222603 8.545488 -1.676175 6 C 0.029307 0.029499 0.076746 -0.463833 -1.676175 10.018535 7 C -0.007361 -0.027755 -0.009489 -1.046510 0.044855 -0.100429 8 C 0.022708 0.068015 0.096869 0.421166 -0.525200 0.219091 9 C -0.100977 -0.177018 -0.158319 -0.833972 -1.367939 -1.991381 10 H -0.000758 0.007725 -0.003143 -0.030972 0.014764 0.011410 11 H -0.000015 -0.000216 -0.000675 0.031620 0.010977 -0.019350 12 Br -0.000178 -0.000933 -0.000891 0.043711 0.036093 0.110889 13 H 0.000101 0.000819 -0.000664 0.035793 -0.029521 0.435669 14 H 0.002510 0.009367 -0.001159 -0.134390 0.521277 -0.063903 15 H 0.038765 -0.047218 0.351862 -0.098525 0.022162 0.006896 16 O -0.015331 0.457581 0.026579 -0.484899 0.307734 0.119076 17 H 0.399149 -0.019651 -0.000906 -0.004752 -0.003831 0.000381 18 H 0.399253 -0.019747 -0.000907 -0.004781 -0.003776 0.000377 19 H 0.392364 -0.063296 0.002768 0.035675 0.009291 0.000832 7 8 9 10 11 12 1 C -0.007361 0.022708 -0.100977 -0.000758 -0.000015 -0.000178 2 C -0.027755 0.068015 -0.177018 0.007725 -0.000216 -0.000933 3 N -0.009489 0.096869 -0.158319 -0.003143 -0.000675 -0.000891 4 C -1.046510 0.421166 -0.833972 -0.030972 0.031620 0.043711 5 C 0.044855 -0.525200 -1.367939 0.014764 0.010977 0.036093 6 C -0.100429 0.219091 -1.991381 0.011410 -0.019350 0.110889 7 C 6.033691 -0.188660 0.928800 0.005201 -0.084997 -0.205424 8 C -0.188660 7.348436 -1.495946 -0.029463 0.438451 0.100269 9 C 0.928800 -1.495946 11.577324 0.349776 -0.038658 0.041329 10 H 0.005201 -0.029463 0.349776 0.593357 -0.006270 -0.000207 11 H -0.084997 0.438451 -0.038658 -0.006270 0.559785 -0.004619 12 Br -0.205424 0.100269 0.041329 -0.000207 -0.004619 34.948628 13 H -0.102986 -0.006262 0.002767 0.000063 -0.000020 -0.005265 14 H 0.037267 -0.002686 -0.016749 -0.000352 0.000039 -0.000438 15 H 0.001544 0.007232 0.007517 0.012195 -0.000042 -0.000022 16 O 0.003563 0.005031 -0.093314 0.000023 -0.000002 0.000094 17 H -0.000069 0.000155 0.004159 -0.000001 0.000000 0.000000 18 H -0.000069 0.000153 0.004119 -0.000001 0.000000 0.000000 19 H -0.000208 -0.001994 -0.022469 0.000017 0.000000 -0.000002 13 14 15 16 17 18 1 C 0.000101 0.002510 0.038765 -0.015331 0.399149 0.399253 2 C 0.000819 0.009367 -0.047218 0.457581 -0.019651 -0.019747 3 N -0.000664 -0.001159 0.351862 0.026579 -0.000906 -0.000907 4 C 0.035793 -0.134390 -0.098525 -0.484899 -0.004752 -0.004781 5 C -0.029521 0.521277 0.022162 0.307734 -0.003831 -0.003776 6 C 0.435669 -0.063903 0.006896 0.119076 0.000381 0.000377 7 C -0.102986 0.037267 0.001544 0.003563 -0.000069 -0.000069 8 C -0.006262 -0.002686 0.007232 0.005031 0.000155 0.000153 9 C 0.002767 -0.016749 0.007517 -0.093314 0.004159 0.004119 10 H 0.000063 -0.000352 0.012195 0.000023 -0.000001 -0.000001 11 H -0.000020 0.000039 -0.000042 -0.000002 0.000000 0.000000 12 Br -0.005265 -0.000438 -0.000022 0.000094 0.000000 0.000000 13 H 0.556968 -0.004888 0.000033 0.000076 0.000000 0.000000 14 H -0.004888 0.500134 -0.000161 -0.003773 0.000004 0.000004 15 H 0.000033 -0.000161 0.470715 0.006562 -0.000710 -0.000703 16 O 0.000076 -0.003773 0.006562 8.139818 0.000348 0.000343 17 H 0.000000 0.000004 -0.000710 0.000348 0.525701 -0.023803 18 H 0.000000 0.000004 -0.000703 0.000343 -0.023803 0.525702 19 H -0.000000 0.000028 0.005483 0.005782 -0.027815 -0.027810 19 1 C 0.392364 2 C -0.063296 3 N 0.002768 4 C 0.035675 5 C 0.009291 6 C 0.000832 7 C -0.000208 8 C -0.001994 9 C -0.022469 10 H 0.000017 11 H 0.000000 12 Br -0.000002 13 H -0.000000 14 H 0.000028 15 H 0.005483 16 O 0.005782 17 H -0.027815 18 H -0.027810 19 H 0.581259 Mulliken charges: 1 1 C -0.637321 2 C 0.674641 3 N -0.369854 4 C 0.654154 5 C 0.242120 6 C -0.743638 7 C 0.719034 8 C -0.477364 9 C -0.619050 10 H 0.076636 11 H 0.113989 12 Br -0.063036 13 H 0.117317 14 H 0.157867 15 H 0.216415 16 O -0.475290 17 H 0.151641 18 H 0.151643 19 H 0.110095 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.223942 2 C 0.674641 3 N -0.153439 4 C 0.654154 5 C 0.399988 6 C -0.626321 7 C 0.719034 8 C -0.363375 9 C -0.542414 12 Br -0.063036 16 O -0.475290 APT charges: 1 1 C -0.077001 2 C 1.191630 3 N -0.922070 4 C 0.483304 5 C -0.135693 6 C -0.076952 7 C 0.318843 8 C -0.089737 9 C -0.108714 10 H 0.024323 11 H 0.061389 12 Br -0.275718 13 H 0.061080 14 H 0.115916 15 H 0.169527 16 O -0.770097 17 H 0.019757 18 H 0.019750 19 H -0.009536 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.047030 2 C 1.191630 3 N -0.752543 4 C 0.483304 5 C -0.019777 6 C -0.015872 7 C 0.318843 8 C -0.028348 9 C -0.084391 12 Br -0.275718 16 O -0.770097 Electronic spatial extent (au): = 3792.4668 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3799 Y= 3.6748 Z= -0.0008 Tot= 4.3781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.8565 YY= -74.1613 ZZ= -80.2613 XY= -12.7390 XZ= 0.0027 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9032 YY= 1.5984 ZZ= -4.5016 XY= -12.7390 XZ= 0.0027 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.6680 YYY= 8.7412 ZZZ= 0.0001 XYY= 39.9390 XXY= 43.8400 XXZ= -0.0083 XZZ= 25.0452 YZZ= -4.3834 YYZ= -0.0027 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3553.3119 YYYY= -436.9542 ZZZZ= -98.3820 XXXY= -169.5354 XXXZ= 0.0245 YYYX= -52.8334 YYYZ= -0.0012 ZZZX= -0.0031 ZZZY= -0.0010 XXYY= -769.3534 XXZZ= -659.8149 YYZZ= -102.1568 XXYZ= -0.0015 YYXZ= 0.0092 ZZXY= 2.2170 N-N= 7.858506083182D+02 E-N=-8.749090814433D+03 KE= 3.009332896045D+03 Exact polarizability: 206.166 0.452 120.544 0.000 0.000 75.647 Approx polarizability: 271.317 3.242 213.462 -0.000 0.001 120.797 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.6795 -0.0068 0.0042 0.0046 0.5410 1.2589 Low frequencies --- 28.7366 44.6162 61.3184 Diagonal vibrational polarizability: 26.9250107 3.6062480 115.8467389 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 -- 28.7117 44.6129 61.3183 Red. masses -- 1.2306 5.4966 2.7975 Frc consts -- 0.0006 0.0064 0.0062 IR Inten -- 0.5365 5.2545 2.3893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.10 -0.00 -0.00 -0.04 -0.00 0.00 0.25 2 6 -0.00 -0.00 -0.01 0.00 0.00 0.09 -0.00 0.00 0.04 3 7 0.00 -0.00 -0.04 -0.00 0.00 -0.16 0.00 -0.00 -0.01 4 6 -0.00 -0.00 -0.04 0.00 0.00 -0.12 -0.00 -0.00 -0.09 5 6 0.00 -0.00 -0.05 -0.00 0.00 -0.29 0.00 -0.00 -0.08 6 6 0.00 -0.00 -0.04 -0.00 0.00 -0.25 0.00 0.00 -0.06 7 6 0.00 -0.00 -0.01 -0.00 0.00 -0.05 0.00 0.00 -0.07 8 6 -0.00 -0.00 0.00 0.00 0.00 0.10 -0.00 0.00 -0.13 9 6 -0.00 -0.00 -0.01 0.00 0.00 0.07 -0.00 0.00 -0.15 10 1 -0.00 -0.00 0.00 0.00 -0.00 0.20 0.00 0.00 -0.18 11 1 -0.00 -0.00 0.03 0.00 -0.00 0.26 -0.00 0.00 -0.15 12 35 0.00 0.00 0.02 -0.00 -0.00 0.04 0.00 -0.00 0.06 13 1 0.00 0.00 -0.05 -0.00 0.00 -0.37 0.00 -0.00 -0.03 14 1 0.00 -0.00 -0.08 -0.00 0.00 -0.42 0.00 -0.00 -0.06 15 1 -0.00 -0.00 -0.03 -0.00 -0.00 -0.28 -0.00 0.00 0.10 16 8 -0.00 -0.00 -0.02 0.00 0.00 0.36 0.00 -0.00 -0.10 17 1 -0.25 -0.41 0.42 0.14 0.13 -0.19 0.03 0.37 0.08 18 1 0.25 0.41 0.42 -0.14 -0.13 -0.19 -0.03 -0.37 0.08 19 1 -0.00 -0.00 -0.40 -0.00 -0.00 0.11 -0.00 0.00 0.70 4 5 6 A A A Frequencies -- 124.6669 147.0453 231.0413 Red. masses -- 6.5676 5.2515 10.6928 Frc consts -- 0.0601 0.0669 0.3363 IR Inten -- 3.6615 0.0467 0.0379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.30 -0.00 0.00 0.00 -0.17 -0.23 -0.04 -0.00 2 6 0.10 -0.05 -0.00 -0.00 0.00 0.08 -0.23 -0.09 0.00 3 7 -0.02 0.11 0.00 0.00 -0.00 0.37 -0.17 -0.09 0.00 4 6 -0.01 0.19 0.00 0.00 -0.00 0.11 -0.10 0.05 0.00 5 6 -0.03 0.19 0.00 -0.00 -0.00 -0.05 0.05 0.12 0.00 6 6 -0.05 0.15 -0.00 -0.00 -0.00 -0.23 0.07 0.23 -0.00 7 6 -0.02 0.13 -0.00 -0.00 -0.00 -0.23 0.08 0.24 -0.00 8 6 0.02 0.15 -0.00 -0.00 -0.00 -0.22 -0.06 0.20 -0.00 9 6 0.01 0.18 -0.00 0.00 -0.00 -0.05 -0.11 0.09 -0.00 10 1 0.03 0.19 -0.00 0.00 -0.00 -0.00 -0.15 0.08 -0.00 11 1 0.04 0.13 -0.00 -0.00 -0.00 -0.27 -0.17 0.28 -0.00 12 35 -0.06 -0.11 0.00 0.00 0.00 0.06 0.19 -0.09 -0.00 13 1 -0.07 0.14 -0.00 -0.00 -0.00 -0.28 0.10 0.25 -0.00 14 1 -0.04 0.20 0.00 -0.00 -0.00 0.01 0.14 0.05 0.00 15 1 -0.13 0.08 0.00 0.00 -0.00 0.36 -0.22 -0.11 0.00 16 8 0.29 -0.02 -0.00 -0.00 -0.00 0.01 -0.34 -0.10 0.00 17 1 0.07 -0.41 0.00 0.08 -0.24 -0.11 -0.24 -0.03 0.00 18 1 0.07 -0.40 -0.00 -0.08 0.24 -0.11 -0.24 -0.03 -0.00 19 1 -0.21 -0.30 -0.00 0.00 -0.00 -0.47 -0.23 -0.04 -0.00 7 8 9 A A A Frequencies -- 253.9480 328.3815 371.9738 Red. masses -- 5.2398 5.6945 4.9610 Frc consts -- 0.1991 0.3618 0.4044 IR Inten -- 5.6676 0.2646 0.6292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.17 0.00 0.00 0.00 -0.05 0.11 0.01 0.00 2 6 -0.07 0.10 -0.00 0.00 -0.00 0.10 0.02 -0.16 -0.00 3 7 -0.11 0.16 0.00 0.00 -0.00 0.25 0.00 -0.06 -0.00 4 6 -0.09 0.05 -0.00 -0.00 0.00 -0.20 0.05 0.22 0.00 5 6 -0.14 0.02 -0.00 -0.00 0.00 -0.25 -0.09 0.19 0.00 6 6 -0.13 -0.12 0.00 -0.00 -0.00 0.11 -0.13 -0.06 -0.00 7 6 -0.01 -0.20 0.00 -0.00 -0.00 0.37 -0.01 -0.14 -0.00 8 6 0.02 -0.18 -0.00 0.00 -0.00 0.13 0.14 -0.08 -0.00 9 6 0.03 -0.04 -0.00 0.00 0.00 -0.26 0.15 0.17 0.00 10 1 0.16 0.01 0.00 0.00 0.00 -0.44 0.31 0.24 0.00 11 1 0.07 -0.22 -0.00 0.00 -0.00 0.13 0.29 -0.20 -0.00 12 35 0.11 0.04 0.00 0.00 0.00 -0.03 -0.00 0.02 0.00 13 1 -0.26 -0.18 0.00 -0.00 -0.00 0.11 -0.29 -0.13 -0.00 14 1 -0.18 0.05 0.00 -0.00 0.00 -0.37 -0.25 0.30 0.00 15 1 -0.08 0.17 -0.00 -0.00 0.00 0.36 -0.19 -0.12 0.00 16 8 0.08 0.13 -0.00 -0.00 -0.00 -0.01 -0.18 -0.19 0.00 17 1 -0.11 -0.31 0.00 0.11 -0.11 -0.07 0.05 0.09 -0.00 18 1 -0.11 -0.31 -0.00 -0.11 0.11 -0.07 0.05 0.09 0.00 19 1 -0.46 -0.17 -0.00 0.00 -0.00 -0.19 0.26 0.01 0.00 10 11 12 A A A Frequencies -- 403.6053 419.4929 511.6425 Red. masses -- 4.6603 3.0112 2.4943 Frc consts -- 0.4473 0.3122 0.3847 IR Inten -- 14.8388 0.0496 31.1005 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.15 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 2 6 0.06 -0.08 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.08 3 7 -0.07 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.03 4 6 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.25 5 6 -0.16 0.00 0.00 0.00 -0.00 0.22 0.00 0.00 -0.02 6 6 -0.16 0.01 -0.00 0.00 0.00 -0.21 0.00 0.00 -0.09 7 6 -0.11 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.22 8 6 -0.18 -0.00 0.00 0.00 -0.00 0.21 -0.00 0.00 -0.09 9 6 -0.18 0.00 -0.00 0.00 0.00 -0.21 -0.00 0.00 -0.01 10 1 -0.19 -0.01 -0.00 0.00 0.00 -0.45 -0.00 0.00 -0.37 11 1 -0.21 0.02 0.00 0.00 -0.00 0.45 -0.00 0.00 -0.48 12 35 0.08 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 13 1 -0.19 0.00 -0.00 -0.00 0.00 -0.47 -0.00 0.00 -0.47 14 1 -0.15 0.00 0.00 0.00 -0.00 0.44 0.00 0.00 -0.35 15 1 -0.12 -0.02 -0.00 0.00 0.00 0.04 0.00 -0.00 -0.31 16 8 0.20 -0.07 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 17 1 0.07 0.35 -0.01 -0.01 0.01 0.01 -0.12 0.07 0.06 18 1 0.07 0.35 0.01 0.01 -0.01 0.01 0.12 -0.07 0.06 19 1 0.54 0.15 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.11 13 14 15 A A A Frequencies -- 520.1164 565.9760 626.0145 Red. masses -- 1.3183 4.1870 2.2624 Frc consts -- 0.2101 0.7902 0.5224 IR Inten -- 40.9773 3.0226 3.6778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.21 0.15 -0.00 0.00 -0.00 0.02 2 6 0.00 0.00 0.07 -0.15 -0.11 0.00 -0.00 0.00 0.29 3 7 0.00 -0.00 -0.13 -0.16 -0.03 -0.00 0.00 0.00 -0.07 4 6 -0.00 0.00 0.05 -0.06 0.04 0.00 0.00 -0.00 0.01 5 6 -0.00 -0.00 0.00 0.12 0.09 0.00 -0.00 -0.00 0.03 6 6 -0.00 -0.00 -0.01 0.12 0.01 -0.00 -0.00 0.00 -0.03 7 6 -0.00 -0.00 0.02 0.14 -0.04 0.00 -0.00 0.00 0.04 8 6 -0.00 -0.00 -0.02 0.09 -0.08 -0.00 0.00 0.00 -0.02 9 6 -0.00 0.00 0.01 0.07 -0.02 0.00 0.00 -0.00 0.01 10 1 -0.00 0.00 -0.12 0.20 0.03 -0.00 -0.00 -0.00 0.02 11 1 -0.00 -0.00 -0.11 0.08 -0.08 -0.00 0.00 0.00 -0.07 12 35 0.00 -0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.00 13 1 -0.00 -0.00 -0.06 0.04 -0.02 -0.00 0.00 0.00 -0.14 14 1 -0.00 0.00 -0.05 0.19 0.04 -0.00 -0.00 -0.00 -0.04 15 1 -0.00 0.00 0.94 -0.18 -0.04 0.00 -0.00 -0.00 -0.62 16 8 0.00 0.00 -0.01 0.22 -0.06 0.00 -0.00 -0.00 -0.12 17 1 0.12 -0.06 -0.06 -0.35 0.40 -0.01 0.40 -0.18 -0.15 18 1 -0.12 0.06 -0.06 -0.35 0.40 0.01 -0.40 0.18 -0.15 19 1 -0.00 -0.00 -0.11 0.21 0.15 -0.00 0.00 -0.00 -0.23 16 17 18 A A A Frequencies -- 646.2776 698.4633 711.0874 Red. masses -- 7.0171 6.0221 3.5720 Frc consts -- 1.7268 1.7310 1.0642 IR Inten -- 0.2630 18.1708 1.4620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.28 -0.09 0.00 -0.00 0.00 0.00 2 6 -0.02 -0.04 -0.00 0.04 0.02 0.00 -0.00 0.00 0.03 3 7 -0.03 0.03 -0.00 -0.16 0.17 -0.00 0.00 -0.00 -0.03 4 6 -0.05 -0.12 -0.00 -0.22 0.02 0.00 0.00 -0.00 0.27 5 6 -0.29 -0.15 -0.00 0.08 0.16 -0.00 -0.00 -0.00 -0.15 6 6 -0.24 0.27 0.00 0.11 0.15 0.00 -0.00 -0.00 0.16 7 6 0.06 0.12 0.00 0.26 -0.02 -0.00 -0.00 0.00 -0.25 8 6 0.32 0.15 -0.00 -0.04 -0.21 0.00 0.00 0.00 0.17 9 6 0.26 -0.27 -0.00 -0.04 -0.22 -0.00 0.00 0.00 -0.13 10 1 0.18 -0.31 -0.00 0.15 -0.14 -0.00 -0.00 0.00 -0.60 11 1 0.20 0.24 -0.00 -0.26 -0.05 -0.00 0.00 0.00 0.25 12 35 -0.01 0.01 0.00 -0.03 0.00 0.00 0.00 -0.00 0.00 13 1 -0.15 0.31 0.00 -0.07 0.08 0.00 0.00 -0.00 0.30 14 1 -0.14 -0.26 -0.00 0.31 -0.01 -0.00 -0.00 0.00 -0.48 15 1 -0.02 0.03 0.00 -0.21 0.16 0.00 0.00 -0.00 -0.18 16 8 0.02 -0.05 0.00 -0.12 0.00 -0.00 0.00 -0.00 -0.01 17 1 -0.04 0.07 -0.00 0.30 -0.13 0.01 0.03 -0.01 -0.01 18 1 -0.04 0.07 0.00 0.30 -0.13 -0.01 -0.03 0.01 -0.01 19 1 0.11 0.00 0.00 0.24 -0.09 0.00 -0.00 0.00 -0.01 19 20 21 A A A Frequencies -- 816.9022 848.2050 854.7375 Red. masses -- 1.3953 4.8334 1.4242 Frc consts -- 0.5486 2.0488 0.6130 IR Inten -- 22.2809 3.1594 35.0326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.11 -0.08 0.00 0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 -0.07 -0.04 -0.00 -0.00 -0.00 0.01 3 7 0.00 -0.00 -0.02 -0.22 0.26 -0.00 -0.00 0.00 -0.02 4 6 -0.00 -0.00 0.09 -0.03 0.01 0.00 -0.00 -0.00 0.10 5 6 -0.00 0.00 0.01 0.04 -0.21 0.00 0.00 -0.00 -0.10 6 6 -0.00 0.00 0.03 0.13 -0.23 0.00 0.00 -0.00 -0.12 7 6 0.00 -0.00 0.04 -0.12 0.03 -0.00 -0.00 0.00 0.06 8 6 -0.00 -0.00 -0.09 0.10 0.17 -0.00 0.00 0.00 -0.01 9 6 -0.00 -0.00 -0.13 0.05 0.09 -0.00 0.00 0.00 -0.02 10 1 0.00 -0.00 0.73 -0.02 0.07 0.00 0.00 0.00 0.05 11 1 -0.00 -0.00 0.61 0.25 0.07 0.00 0.00 0.00 0.08 12 35 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 13 1 -0.00 0.00 -0.14 0.41 -0.11 -0.00 0.00 -0.00 0.74 14 1 0.00 0.00 -0.18 0.02 -0.21 -0.00 0.00 -0.00 0.64 15 1 0.00 0.00 0.04 -0.28 0.25 0.00 0.00 0.00 -0.05 16 8 0.00 0.00 0.00 -0.04 -0.05 0.00 -0.00 -0.00 -0.01 17 1 -0.01 0.00 0.00 0.01 0.12 -0.02 0.00 -0.00 -0.00 18 1 0.01 -0.00 0.00 0.01 0.12 0.02 -0.00 0.00 -0.00 19 1 -0.00 0.00 0.01 0.45 -0.08 0.00 0.00 -0.00 0.00 22 23 24 A A A Frequencies -- 947.7703 961.1357 986.6400 Red. masses -- 1.3371 6.0176 1.3247 Frc consts -- 0.7076 3.2753 0.7598 IR Inten -- 0.0000 2.4578 0.7430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.22 0.05 0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 0.21 -0.12 -0.00 0.00 -0.00 0.00 3 7 0.00 0.00 0.01 0.19 0.37 -0.00 0.00 0.00 -0.01 4 6 0.00 -0.00 -0.02 0.10 0.04 0.00 -0.00 0.00 0.02 5 6 -0.00 -0.00 0.02 -0.00 -0.02 0.00 -0.00 0.00 -0.12 6 6 -0.00 0.00 -0.01 0.00 0.04 -0.00 0.00 -0.00 0.11 7 6 -0.00 0.00 0.02 -0.00 0.03 0.00 0.00 0.00 -0.01 8 6 -0.00 0.00 -0.13 -0.13 -0.08 0.00 -0.00 -0.00 -0.02 9 6 0.00 -0.00 0.11 -0.02 -0.10 -0.00 0.00 -0.00 0.02 10 1 0.00 0.00 -0.59 -0.07 -0.13 0.00 0.00 0.00 -0.09 11 1 -0.00 -0.00 0.77 -0.30 0.04 -0.00 -0.00 -0.00 0.12 12 35 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 1 0.00 -0.00 0.10 0.04 0.06 0.00 -0.00 0.00 -0.64 14 1 -0.00 0.00 -0.13 0.01 -0.03 -0.00 0.00 -0.00 0.73 15 1 -0.00 -0.00 -0.01 0.15 0.37 0.00 0.00 0.00 -0.01 16 8 -0.00 -0.00 0.00 -0.06 -0.25 0.00 -0.00 -0.00 -0.00 17 1 0.00 -0.00 -0.00 -0.32 0.22 -0.01 -0.01 0.00 0.00 18 1 -0.00 0.00 -0.00 -0.32 0.22 0.01 0.01 -0.00 0.00 19 1 -0.00 0.00 -0.00 -0.09 0.06 -0.00 -0.00 0.00 0.01 25 26 27 A A A Frequencies -- 1015.5374 1025.7688 1051.8098 Red. masses -- 1.6215 4.3187 1.6957 Frc consts -- 0.9853 2.6773 1.1053 IR Inten -- 22.4530 26.6836 5.8378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.17 0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.17 2 6 -0.09 0.02 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.18 3 7 0.07 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 4 6 0.05 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 5 6 0.00 0.01 -0.00 -0.12 -0.29 -0.00 0.00 0.00 0.01 6 6 -0.02 0.04 0.00 -0.00 0.17 0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.01 -0.00 0.21 -0.02 -0.00 -0.00 0.00 0.00 8 6 -0.03 -0.03 -0.00 -0.05 -0.17 -0.00 -0.00 -0.00 0.00 9 6 0.00 0.01 0.00 -0.05 0.30 0.00 0.00 -0.00 0.00 10 1 0.00 0.01 -0.00 0.23 0.43 0.00 -0.00 -0.00 -0.01 11 1 -0.03 -0.04 0.00 0.14 -0.30 -0.00 -0.00 0.00 -0.00 12 35 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.05 0.03 -0.00 0.22 0.26 0.00 -0.00 0.00 0.01 14 1 -0.01 0.03 0.00 0.10 -0.46 -0.00 -0.00 0.00 -0.02 15 1 0.24 0.05 0.00 -0.06 -0.01 -0.00 -0.00 0.00 0.01 16 8 -0.02 0.07 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.03 17 1 -0.19 0.31 -0.07 0.02 -0.03 0.01 -0.60 0.13 0.17 18 1 -0.19 0.31 0.07 0.02 -0.03 -0.01 0.60 -0.13 0.17 19 1 0.76 -0.17 0.00 -0.07 0.02 0.00 0.00 0.00 0.37 28 29 30 A A A Frequencies -- 1088.8297 1139.9607 1204.9108 Red. masses -- 2.6450 1.3524 1.1506 Frc consts -- 1.8476 1.0355 0.9842 IR Inten -- 30.0097 11.2198 13.8368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 2 6 0.02 0.01 0.00 -0.02 0.01 -0.00 -0.01 -0.01 0.00 3 7 0.02 -0.00 0.00 -0.01 -0.03 0.00 0.02 -0.00 0.00 4 6 0.01 0.00 -0.00 0.03 0.04 0.00 -0.04 -0.00 -0.00 5 6 -0.10 -0.02 0.00 -0.07 -0.02 0.00 0.03 -0.02 -0.00 6 6 0.01 -0.14 -0.00 0.06 -0.02 -0.00 -0.03 -0.03 -0.00 7 6 0.30 -0.03 -0.00 -0.01 0.05 0.00 -0.01 -0.00 0.00 8 6 0.02 0.13 0.00 -0.07 -0.04 0.00 -0.04 0.04 0.00 9 6 -0.07 0.03 0.00 0.07 -0.04 -0.00 0.06 0.02 -0.00 10 1 -0.36 -0.08 -0.00 0.46 0.11 0.00 0.52 0.22 0.00 11 1 -0.34 0.42 0.00 -0.39 0.18 0.00 -0.40 0.31 0.00 12 35 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.32 -0.30 -0.00 0.49 0.15 0.00 -0.37 -0.18 -0.00 14 1 -0.43 0.21 0.00 -0.47 0.27 0.00 0.40 -0.28 -0.00 15 1 0.01 -0.00 0.00 -0.06 -0.04 -0.00 0.08 0.01 -0.00 16 8 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 17 1 -0.04 0.05 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 18 1 -0.04 0.05 0.01 0.01 -0.01 -0.00 0.00 -0.01 -0.00 19 1 0.06 -0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1234.3989 1261.0776 1320.3823 Red. masses -- 3.4819 2.5465 3.7938 Frc consts -- 3.1259 2.3860 3.8970 IR Inten -- 35.7735 102.4161 80.2584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.08 0.00 0.01 0.03 -0.00 0.00 0.02 -0.00 2 6 0.32 0.05 0.00 -0.09 -0.02 0.00 -0.09 -0.02 0.00 3 7 0.03 -0.10 0.00 0.11 0.04 0.00 0.11 -0.00 0.00 4 6 -0.24 0.04 0.00 -0.20 -0.12 -0.00 -0.11 0.17 -0.00 5 6 -0.05 0.01 0.00 -0.10 0.10 0.00 0.09 -0.10 -0.00 6 6 0.06 -0.06 -0.00 0.11 -0.00 -0.00 -0.09 -0.13 -0.00 7 6 -0.01 0.01 0.00 0.00 -0.10 -0.00 0.05 0.30 0.00 8 6 0.07 0.04 0.00 -0.00 0.09 0.00 0.11 -0.09 -0.00 9 6 -0.04 -0.01 0.00 0.01 0.05 0.00 -0.17 -0.09 0.00 10 1 0.22 0.10 0.00 0.16 0.14 0.00 0.42 0.16 -0.00 11 1 0.21 -0.06 -0.00 0.29 -0.11 -0.00 0.36 -0.28 -0.00 12 35 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.31 0.04 0.00 0.26 0.06 -0.00 -0.17 -0.18 0.00 14 1 0.14 -0.14 -0.00 -0.06 0.07 -0.00 -0.24 0.12 0.00 15 1 -0.35 -0.21 -0.00 0.75 0.21 -0.00 0.40 0.08 -0.00 16 8 -0.05 0.07 -0.00 0.01 -0.06 0.00 0.01 -0.02 0.00 17 1 -0.23 0.34 -0.09 0.05 -0.13 0.04 0.05 -0.11 0.02 18 1 -0.23 0.34 0.09 0.05 -0.13 -0.04 0.05 -0.11 -0.02 19 1 0.11 -0.05 0.00 -0.02 0.02 0.00 0.06 0.01 0.00 34 35 36 A A A Frequencies -- 1333.2118 1401.4705 1422.4363 Red. masses -- 1.5366 1.2342 2.6809 Frc consts -- 1.6092 1.4283 3.1959 IR Inten -- 73.4378 34.3114 87.2072 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 -0.14 0.03 -0.00 -0.01 -0.01 -0.00 2 6 -0.07 -0.03 -0.00 0.03 0.01 0.00 0.07 0.04 0.00 3 7 0.07 -0.01 0.00 -0.01 -0.00 -0.00 -0.08 0.01 -0.00 4 6 -0.04 0.14 0.00 0.00 -0.00 -0.00 0.00 -0.11 -0.00 5 6 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.18 -0.00 -0.00 6 6 -0.06 -0.04 -0.00 0.01 0.00 0.00 -0.16 0.04 0.00 7 6 0.00 -0.05 -0.00 -0.00 -0.00 -0.00 -0.02 -0.10 -0.00 8 6 0.07 -0.03 -0.00 -0.00 0.00 0.00 0.16 -0.01 -0.00 9 6 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.14 0.05 0.00 10 1 -0.38 -0.16 -0.00 -0.00 -0.00 0.00 0.24 0.23 0.00 11 1 -0.33 0.27 0.00 0.00 -0.00 -0.00 -0.32 0.36 0.00 12 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 0.56 0.22 0.00 -0.01 -0.01 -0.00 0.31 0.26 0.00 14 1 0.38 -0.29 -0.00 0.01 -0.01 -0.00 -0.27 0.34 0.00 15 1 0.05 -0.02 -0.00 -0.03 -0.01 0.00 0.36 0.13 0.00 16 8 0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.04 0.00 17 1 0.04 -0.07 0.01 0.52 -0.14 -0.31 -0.00 0.06 -0.03 18 1 0.04 -0.07 -0.01 0.52 -0.14 0.31 -0.00 0.06 0.03 19 1 0.03 0.00 -0.00 0.46 0.02 -0.00 -0.03 -0.00 0.00 37 38 39 A A A Frequencies -- 1471.1623 1489.4809 1523.6416 Red. masses -- 1.0441 1.0868 2.1915 Frc consts -- 1.3315 1.4207 2.9975 IR Inten -- 7.2732 10.1833 84.2173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.05 -0.03 0.06 -0.00 0.00 0.00 -0.00 2 6 -0.00 0.00 -0.03 0.04 -0.00 -0.00 -0.02 -0.01 -0.00 3 7 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.02 -0.00 4 6 0.00 0.00 0.00 -0.00 -0.01 0.00 0.13 -0.03 0.00 5 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.08 0.00 6 6 0.00 -0.00 0.00 0.00 0.01 0.00 -0.13 -0.07 -0.00 7 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.12 -0.05 -0.00 8 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.10 0.14 0.00 9 6 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.09 -0.09 -0.00 10 1 -0.00 -0.00 0.00 0.02 0.01 0.00 0.49 0.14 0.00 11 1 0.00 -0.00 0.00 -0.01 0.01 0.00 0.42 -0.23 -0.00 12 35 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 13 1 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.45 0.17 0.00 14 1 0.00 -0.00 -0.00 -0.03 0.02 0.00 0.31 -0.14 0.00 15 1 0.00 0.00 0.02 -0.08 -0.02 0.00 -0.23 -0.04 0.00 16 8 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.00 0.01 -0.00 17 1 0.17 -0.47 0.05 -0.24 -0.44 0.32 0.01 -0.01 0.00 18 1 -0.17 0.47 0.05 -0.24 -0.44 -0.32 0.01 -0.01 -0.00 19 1 -0.00 0.00 0.71 0.53 0.04 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1541.3591 1623.3617 1630.1917 Red. masses -- 2.2158 4.4046 5.4535 Frc consts -- 3.1017 6.8389 8.5390 IR Inten -- 434.1875 57.2150 10.6224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 2 6 0.11 0.07 0.00 0.05 0.06 0.00 0.03 -0.02 0.00 3 7 -0.17 -0.06 0.00 -0.10 -0.08 0.00 0.01 -0.01 0.00 4 6 0.07 -0.01 -0.00 0.04 0.33 -0.00 -0.22 0.03 0.00 5 6 -0.08 0.07 0.00 0.03 -0.17 -0.00 0.28 -0.11 -0.00 6 6 -0.04 -0.09 -0.00 0.11 0.14 0.00 -0.25 -0.03 0.00 7 6 0.04 0.13 0.00 -0.03 -0.23 -0.00 0.12 -0.01 -0.00 8 6 -0.03 -0.06 -0.00 -0.07 0.16 0.00 -0.26 0.08 0.00 9 6 0.07 0.03 0.00 -0.07 -0.16 -0.00 0.32 0.05 -0.00 10 1 -0.17 -0.08 -0.00 0.17 -0.06 -0.00 -0.39 -0.25 -0.00 11 1 -0.02 -0.08 -0.00 0.23 -0.05 -0.00 0.18 -0.25 -0.00 12 35 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 13 1 0.14 -0.02 -0.00 -0.24 0.01 -0.00 0.23 0.18 0.00 14 1 0.29 -0.20 -0.00 -0.16 -0.06 -0.00 -0.30 0.31 0.00 15 1 0.81 0.21 -0.00 0.71 0.14 -0.00 0.08 0.01 -0.00 16 8 -0.01 -0.04 -0.00 -0.00 -0.03 0.00 -0.01 0.02 -0.00 17 1 -0.06 -0.00 0.03 -0.03 0.03 0.00 -0.00 -0.00 -0.00 18 1 -0.06 -0.00 -0.03 -0.03 0.03 -0.00 -0.00 -0.00 0.00 19 1 0.04 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1744.8074 3042.5122 3113.6539 Red. masses -- 7.9653 1.0351 1.1032 Frc consts -- 14.2871 5.6455 6.3016 IR Inten -- 237.8600 9.1640 14.7816 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 0.04 -0.03 -0.00 -0.04 -0.09 0.00 2 6 -0.12 0.63 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 7 0.07 -0.05 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 6 -0.05 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 5 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.01 -0.01 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 0.00 -0.00 -0.00 8 6 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 6 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 1 -0.03 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 1 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 35 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 0.03 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 1 0.09 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 15 1 -0.54 -0.20 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 16 8 0.06 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 17 1 -0.09 0.00 0.05 -0.25 -0.18 -0.43 0.22 0.13 0.38 18 1 -0.09 0.00 -0.05 -0.25 -0.18 0.43 0.23 0.14 -0.39 19 1 0.22 -0.03 -0.00 0.02 0.65 -0.00 0.01 0.75 0.00 46 47 48 A A A Frequencies -- 3114.1882 3153.1090 3196.6331 Red. masses -- 1.1007 1.0893 1.0911 Frc consts -- 6.2894 6.3810 6.5688 IR Inten -- 2.9117 12.7289 0.7601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.09 -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 7 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 -0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.08 -0.00 7 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 9 6 -0.00 0.00 0.00 0.03 -0.08 -0.00 0.00 0.00 0.00 10 1 0.00 -0.00 -0.00 -0.38 0.91 0.00 0.00 -0.01 -0.00 11 1 0.00 0.00 -0.00 -0.09 -0.13 -0.00 0.04 0.06 0.00 12 35 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 13 1 -0.00 0.00 -0.00 -0.01 0.02 0.00 -0.39 0.91 0.00 14 1 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.07 -0.10 -0.00 15 1 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 0.36 0.24 0.57 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.35 -0.23 0.55 0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 49 50 51 A A A Frequencies -- 3200.5303 3242.1589 3623.8335 Red. masses -- 1.0929 1.0922 1.0766 Frc consts -- 6.5961 6.7642 8.3296 IR Inten -- 1.0695 8.8072 21.6358 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 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.07 0.00 4 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.05 -0.07 -0.00 -0.00 0.00 0.00 6 6 -0.00 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 7 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 8 6 -0.05 -0.07 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 9 6 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 10 1 -0.06 0.14 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 11 1 0.58 0.79 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 12 35 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 0.03 -0.06 -0.00 -0.05 0.11 0.00 0.00 0.00 0.00 14 1 0.01 0.02 0.00 0.58 0.80 0.00 -0.00 -0.00 -0.00 15 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.26 0.96 -0.00 16 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 17 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -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 7 and mass 14.00307 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 35 and mass 78.91834 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 212.97893 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 509.781918 6599.903421 7098.543992 X 0.999991 -0.004258 0.000002 Y 0.004258 0.999991 -0.000001 Z -0.000002 0.000001 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16990 0.01312 0.01220 Rotational constants (GHZ): 3.54022 0.27345 0.25424 Zero-point vibrational energy 378738.8 (Joules/Mol) 90.52075 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 41.31 64.19 88.22 179.37 211.57 (Kelvin) 332.42 365.37 472.47 535.19 580.70 603.56 736.14 748.33 814.31 900.70 929.85 1004.93 1023.10 1175.34 1220.38 1229.78 1363.63 1382.86 1419.55 1461.13 1475.85 1513.32 1566.58 1640.15 1733.60 1776.02 1814.41 1899.74 1918.19 2016.40 2046.57 2116.67 2143.03 2192.18 2217.67 2335.66 2345.48 2510.39 4377.50 4479.85 4480.62 4536.62 4599.24 4604.85 4664.74 5213.89 Zero-point correction= 0.144254 (Hartree/Particle) Thermal correction to Energy= 0.154966 Thermal correction to Enthalpy= 0.155910 Thermal correction to Gibbs Free Energy= 0.105071 Sum of electronic and zero-point Energies= -3013.796312 Sum of electronic and thermal Energies= -3013.785600 Sum of electronic and thermal Enthalpies= -3013.784656 Sum of electronic and thermal Free Energies= -3013.835495 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.242 38.443 106.999 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.972 Rotational 0.889 2.981 31.546 Vibrational 95.465 32.481 33.481 Vibration 1 0.593 1.984 5.916 Vibration 2 0.595 1.980 5.043 Vibration 3 0.597 1.973 4.414 Vibration 4 0.610 1.928 3.027 Vibration 5 0.617 1.906 2.710 Vibration 6 0.653 1.794 1.871 Vibration 7 0.665 1.756 1.703 Vibration 8 0.712 1.619 1.268 Vibration 9 0.744 1.530 1.072 Vibration 10 0.769 1.462 0.949 Vibration 11 0.782 1.428 0.894 Vibration 12 0.867 1.224 0.630 Vibration 13 0.875 1.205 0.610 Vibration 14 0.922 1.105 0.512 Q Log10(Q) Ln(Q) Total Bot 0.468461D-48 -48.329327 -111.282387 Total V=0 0.105401D+19 18.022846 41.499137 Vib (Bot) 0.219191D-62 -62.659177 -144.278086 Vib (Bot) 1 0.721165D+01 0.858035 1.975698 Vib (Bot) 2 0.463599D+01 0.666142 1.533849 Vib (Bot) 3 0.336719D+01 0.527268 1.214079 Vib (Bot) 4 0.163742D+01 0.214161 0.493123 Vib (Bot) 5 0.138012D+01 0.139917 0.322170 Vib (Bot) 6 0.852091D+00 -0.069514 -0.160062 Vib (Bot) 7 0.767102D+00 -0.115147 -0.265135 Vib (Bot) 8 0.569556D+00 -0.244464 -0.562898 Vib (Bot) 9 0.488779D+00 -0.310887 -0.715844 Vib (Bot) 10 0.440441D+00 -0.356112 -0.819978 Vib (Bot) 11 0.418737D+00 -0.378059 -0.870513 Vib (Bot) 12 0.317892D+00 -0.497721 -1.146044 Vib (Bot) 13 0.310308D+00 -0.508207 -1.170190 Vib (Bot) 14 0.273009D+00 -0.563824 -1.298252 Vib (V=0) 0.493169D+04 3.692996 8.503438 Vib (V=0) 1 0.772896D+01 0.888121 2.044975 Vib (V=0) 2 0.516287D+01 0.712891 1.641493 Vib (V=0) 3 0.390411D+01 0.591522 1.362030 Vib (V=0) 4 0.221206D+01 0.344797 0.793924 Vib (V=0) 5 0.196790D+01 0.294003 0.676967 Vib (V=0) 6 0.148796D+01 0.172590 0.397404 Vib (V=0) 7 0.141567D+01 0.150961 0.347601 Vib (V=0) 8 0.125789D+01 0.099642 0.229434 Vib (V=0) 9 0.119922D+01 0.078898 0.181669 Vib (V=0) 10 0.116632D+01 0.066819 0.153858 Vib (V=0) 11 0.115218D+01 0.061521 0.141657 Vib (V=0) 12 0.109250D+01 0.038421 0.088468 Vib (V=0) 13 0.108847D+01 0.036814 0.084768 Vib (V=0) 14 0.106968D+01 0.029253 0.067358 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122168D+09 8.086959 18.620911 Rotational 0.174941D+07 6.242891 14.374788 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005412 -0.000001455 -0.000000494 2 6 0.000011207 0.000004958 0.000001324 3 7 -0.000003548 -0.000012001 0.000003005 4 6 -0.000001814 0.000003178 0.000000286 5 6 0.000000051 0.000000514 -0.000003382 6 6 0.000002907 -0.000000662 0.000002921 7 6 -0.000003977 0.000000600 0.000001030 8 6 0.000000515 -0.000000445 -0.000003497 9 6 0.000002577 -0.000001649 0.000002231 10 1 -0.000000308 0.000000139 -0.000000137 11 1 -0.000000134 0.000000635 0.000000534 12 35 0.000000142 -0.000000439 -0.000000048 13 1 -0.000000399 0.000000442 -0.000000391 14 1 0.000000064 0.000000296 0.000000120 15 1 -0.000000007 0.000006463 -0.000000049 16 8 -0.000004093 -0.000000357 -0.000000698 17 1 0.000000968 0.000000698 -0.000000264 18 1 0.000001095 -0.000000957 -0.000000545 19 1 0.000000165 0.000000043 -0.000001947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012001 RMS 0.000002975 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006146 RMS 0.000001416 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 --- 0.00008 0.00235 0.00564 0.01307 0.01592 Eigenvalues --- 0.01712 0.01892 0.02210 0.02374 0.02474 Eigenvalues --- 0.02646 0.02743 0.02849 0.03884 0.05276 Eigenvalues --- 0.05746 0.11108 0.11429 0.11866 0.12116 Eigenvalues --- 0.12473 0.12756 0.13850 0.14346 0.14677 Eigenvalues --- 0.17074 0.17614 0.19184 0.20347 0.22124 Eigenvalues --- 0.22404 0.23300 0.27576 0.30519 0.33748 Eigenvalues --- 0.33761 0.34484 0.34575 0.35332 0.35882 Eigenvalues --- 0.36142 0.36213 0.38876 0.40718 0.41955 Eigenvalues --- 0.45729 0.46140 0.46972 0.50028 0.53964 Eigenvalues --- 0.80545 Angle between quadratic step and forces= 63.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012146 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86797 0.00000 0.00000 0.00001 0.00001 2.86798 R2 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R3 2.06152 -0.00000 0.00000 -0.00001 -0.00001 2.06151 R4 2.06177 0.00000 0.00000 0.00000 0.00000 2.06177 R5 2.60190 -0.00000 0.00000 -0.00001 -0.00001 2.60189 R6 2.29899 0.00000 0.00000 0.00001 0.00001 2.29900 R7 2.66250 -0.00000 0.00000 -0.00000 -0.00000 2.66250 R8 1.90437 -0.00000 0.00000 -0.00000 -0.00000 1.90437 R9 2.64165 -0.00000 0.00000 -0.00001 -0.00001 2.64164 R10 2.64420 0.00000 0.00000 0.00001 0.00001 2.64420 R11 2.62820 0.00000 0.00000 0.00001 0.00001 2.62821 R12 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R13 2.61920 -0.00000 0.00000 -0.00001 -0.00001 2.61919 R14 2.04417 -0.00000 0.00000 -0.00000 -0.00000 2.04417 R15 2.62241 0.00000 0.00000 0.00001 0.00001 2.62241 R16 3.62431 -0.00000 0.00000 0.00000 0.00000 3.62431 R17 2.61986 -0.00000 0.00000 -0.00001 -0.00001 2.61985 R18 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R19 2.05063 -0.00000 0.00000 -0.00000 -0.00000 2.05063 A1 1.89317 0.00000 0.00000 -0.00001 -0.00001 1.89317 A2 1.89316 0.00000 0.00000 0.00001 0.00001 1.89317 A3 1.99239 0.00000 0.00000 0.00002 0.00002 1.99241 A4 1.87613 -0.00000 0.00000 0.00000 0.00000 1.87613 A5 1.90282 -0.00000 0.00000 -0.00002 -0.00002 1.90281 A6 1.90281 -0.00000 0.00000 -0.00000 -0.00000 1.90281 A7 2.00194 0.00001 0.00000 0.00003 0.00003 2.00197 A8 2.12067 -0.00001 0.00000 -0.00003 -0.00003 2.12064 A9 2.16058 0.00000 0.00000 0.00000 0.00000 2.16058 A10 2.25430 0.00000 0.00000 0.00000 0.00000 2.25430 A11 2.02328 -0.00000 0.00000 -0.00001 -0.00001 2.02328 A12 2.00560 -0.00000 0.00000 0.00000 0.00000 2.00560 A13 2.15660 0.00000 0.00000 -0.00000 -0.00000 2.15660 A14 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04810 A15 2.07848 0.00000 0.00000 0.00000 0.00000 2.07848 A16 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A17 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A18 2.10255 -0.00000 0.00000 -0.00000 -0.00000 2.10254 A19 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A20 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A21 2.09915 0.00000 0.00000 0.00001 0.00001 2.09916 A22 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A23 2.09178 0.00000 0.00000 0.00001 0.00001 2.09179 A24 2.08703 -0.00000 0.00000 -0.00001 -0.00001 2.08702 A25 2.08095 0.00000 0.00000 0.00000 0.00000 2.08095 A26 2.10540 -0.00000 0.00000 -0.00001 -0.00001 2.10539 A27 2.09683 0.00000 0.00000 0.00001 0.00001 2.09684 A28 2.11200 -0.00000 0.00000 -0.00000 -0.00000 2.11200 A29 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A30 2.07859 0.00000 0.00000 0.00001 0.00001 2.07860 D1 2.12546 -0.00000 0.00000 -0.00026 -0.00026 2.12520 D2 -1.01622 0.00000 0.00000 -0.00017 -0.00017 -1.01639 D3 -2.12494 -0.00000 0.00000 -0.00026 -0.00026 -2.12520 D4 1.01656 0.00000 0.00000 -0.00017 -0.00017 1.01639 D5 0.00024 -0.00000 0.00000 -0.00024 -0.00024 0.00000 D6 -3.14144 0.00000 0.00000 -0.00015 -0.00015 -3.14159 D7 -3.14144 -0.00000 0.00000 -0.00015 -0.00015 3.14159 D8 -0.00045 0.00000 0.00000 0.00045 0.00045 0.00000 D9 0.00024 -0.00000 0.00000 -0.00024 -0.00024 -0.00000 D10 3.14123 0.00000 0.00000 0.00036 0.00036 -3.14159 D11 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D12 3.14154 0.00000 0.00000 0.00005 0.00005 -3.14159 D13 -3.14108 -0.00000 0.00000 -0.00051 -0.00051 3.14159 D14 0.00054 -0.00000 0.00000 -0.00054 -0.00054 0.00000 D15 -3.14156 -0.00000 0.00000 -0.00003 -0.00003 -3.14159 D16 0.00003 -0.00000 0.00000 -0.00003 -0.00003 0.00000 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00001 0.00001 -3.14159 D19 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D20 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D21 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 D22 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D24 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D28 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D29 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D30 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00000 D31 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 D32 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D33 -3.14157 -0.00000 0.00000 -0.00002 -0.00002 -3.14159 D34 0.00002 -0.00000 0.00000 -0.00002 -0.00002 0.00000 D35 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D36 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D37 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D38 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000534 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-3.277374D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0909 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,19) 1.091 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3769 -DE/DX = 0.0 ! ! R6 R(2,16) 1.2166 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4089 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0077 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3979 -DE/DX = 0.0 ! ! R10 R(4,9) 1.3992 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3908 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0781 -DE/DX = 0.0 ! ! R13 R(6,7) 1.386 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0817 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3877 -DE/DX = 0.0 ! ! R16 R(7,12) 1.9179 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3864 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0815 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0851 -DE/DX = 0.0 ! ! A1 A(2,1,17) 108.4709 -DE/DX = 0.0 ! ! A2 A(2,1,18) 108.4699 -DE/DX = 0.0 ! ! A3 A(2,1,19) 114.1557 -DE/DX = 0.0 ! ! A4 A(17,1,18) 107.4944 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.0237 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.0228 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7027 -DE/DX = 0.0 ! ! A8 A(1,2,16) 121.5052 -DE/DX = 0.0 ! ! A9 A(3,2,16) 123.7921 -DE/DX = 0.0 ! ! A10 A(2,3,4) 129.1617 -DE/DX = 0.0 ! ! A11 A(2,3,15) 115.9256 -DE/DX = 0.0 ! ! A12 A(4,3,15) 114.9126 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.5643 -DE/DX = 0.0 ! ! A14 A(3,4,9) 117.3478 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.088 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8151 -DE/DX = 0.0 ! ! A17 A(4,5,14) 119.7179 -DE/DX = 0.0 ! ! A18 A(6,5,14) 120.467 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2869 -DE/DX = 0.0 ! ! A20 A(5,6,13) 119.4407 -DE/DX = 0.0 ! ! A21 A(7,6,13) 120.2724 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.5716 -DE/DX = 0.0 ! ! A23 A(6,7,12) 119.8503 -DE/DX = 0.0 ! ! A24 A(8,7,12) 119.5781 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.2297 -DE/DX = 0.0 ! ! A26 A(7,8,11) 120.6305 -DE/DX = 0.0 ! ! A27 A(9,8,11) 120.1398 -DE/DX = 0.0 ! ! A28 A(4,9,8) 121.0087 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.8968 -DE/DX = 0.0 ! ! A30 A(8,9,10) 119.0944 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 121.7801 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) -58.2252 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -121.7503 -DE/DX = 0.0 ! ! D4 D(18,1,2,16) 58.2444 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 0.014 -DE/DX = 0.0 ! ! D6 D(19,1,2,16) -179.9913 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0085 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) -0.026 -DE/DX = 0.0 ! ! D9 D(16,2,3,4) 0.014 -DE/DX = 0.0 ! ! D10 D(16,2,3,15) -180.0206 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.0049 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -180.0031 -DE/DX = 0.0 ! ! D13 D(15,3,4,5) 180.0294 -DE/DX = 0.0 ! ! D14 D(15,3,4,9) 0.0312 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -179.9984 -DE/DX = 0.0 ! ! D16 D(3,4,5,14) 0.0015 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) -0.0002 -DE/DX = 0.0 ! ! D18 D(9,4,5,14) -180.0004 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 179.9992 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) -0.0008 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 0.0009 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 180.0009 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0002 -DE/DX = 0.0 ! ! D24 D(4,5,6,13) 180.0004 -DE/DX = 0.0 ! ! D25 D(14,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(14,5,6,13) 0.0006 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.0001 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) 179.9993 -DE/DX = 0.0 ! ! D29 D(13,6,7,8) 179.9993 -DE/DX = 0.0 ! ! D30 D(13,6,7,12) -0.0013 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 0.0008 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) -179.9993 -DE/DX = 0.0 ! ! D33 D(12,7,8,9) -179.9986 -DE/DX = 0.0 ! ! D34 D(12,7,8,11) 0.0013 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) -0.0012 -DE/DX = 0.0 ! ! D36 D(7,8,9,10) 179.9988 -DE/DX = 0.0 ! ! D37 D(11,8,9,4) -180.0011 -DE/DX = 0.0 ! ! D38 D(11,8,9,10) -0.001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.172248D+01 0.437811D+01 0.146038D+02 x 0.907031D+00 0.230544D+01 0.769013D+01 y -0.114705D+00 -0.291552D+00 -0.972513D+00 z -0.145982D+01 -0.371049D+01 -0.123769D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.134119D+03 0.198744D+02 0.221132D+02 aniso 0.114855D+03 0.170197D+02 0.189370D+02 xx 0.136114D+03 0.201700D+02 0.224422D+02 yx -0.317290D+01 -0.470176D+00 -0.523141D+00 yy 0.759257D+02 0.112510D+02 0.125185D+02 zx 0.333233D+02 0.493801D+01 0.549427D+01 zy 0.153408D+01 0.227327D+00 0.252936D+00 zz 0.190317D+03 0.282021D+02 0.313791D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00586499 -0.03464282 0.00024606 6 1.54446888 0.06095495 -2.41068369 7 4.11562747 0.21893042 -2.04454318 6 6.06708887 0.33940978 -3.85180933 6 5.64620718 0.31407009 -6.45959187 6 7.68484168 0.43981736 -8.11355792 6 10.13012387 0.59004155 -7.18715926 6 10.57828630 0.61707590 -4.60347388 6 8.54866165 0.49185582 -2.95162747 1 8.90387115 0.51325270 -0.93211205 1 12.48556320 0.73426837 -3.87865236 35 12.92399061 0.76234264 -9.48938462 1 7.34599781 0.41941252 -10.12934799 1 3.74186233 0.19707761 -7.17420813 1 4.69779427 0.25525323 -0.23170545 8 0.54927028 -0.00012191 -4.48220990 1 -1.32494802 1.54959053 -0.00821361 1 -1.12024993 -1.76898397 -0.00820877 1 1.11649001 0.03457192 1.72837065 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.172248D+01 0.437811D+01 0.146038D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.172248D+01 0.437811D+01 0.146038D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.134119D+03 0.198744D+02 0.221132D+02 aniso 0.114855D+03 0.170197D+02 0.189370D+02 xx 0.180878D+03 0.268034D+02 0.298228D+02 yx 0.648081D+01 0.960357D+00 0.106854D+01 yy 0.760465D+02 0.112689D+02 0.125384D+02 zx -0.388076D+02 -0.575069D+01 -0.639851D+01 zy -0.240007D+01 -0.355653D+00 -0.395718D+00 zz 0.145432D+03 0.215508D+02 0.239785D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\Freq\RB3LYP\6-311+G(2d,p)\C8H8Br1N1O1\BESSELMAN\ 24-Sep-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-311+G(2d,p) Freq\\C8H8ONBr para-bromoacetanilide C1\\0,1\C,-0.002221 2798,0.0182206072,-0.00296547\C,0.0222651972,0.068285802,1.5136756334\ N,1.2790933753,-0.0021881651,2.0715048988\C,1.6519532382,0.0174979813, 3.4300666164\C,0.7362390982,0.1185447851,4.4814390031\C,1.1909705292,0 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The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 1 hours 6 minutes 7.1 seconds. Elapsed time: 0 days 1 hours 6 minutes 22.4 seconds. File lengths (MBytes): RWF= 257 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 24 10:09:39 2024.