Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/126956/Gau-72934.inp" -scrdir="/scratch/webmo-1704971/126956/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 72935. 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 3-Apr-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; ---------------------------------------------- C4H4OBr(+1) 2-position bromonium arenium furan ---------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 4 B6 5 A5 1 D4 0 H 3 B7 2 A6 1 D5 0 H 1 B8 2 A7 3 D6 0 Br 1 B9 2 A8 3 D7 0 Variables: B1 1.84227 B2 1.66526 B3 1.41856 B4 1.47564 B5 1.08325 B6 1.08134 B7 1.08464 B8 1.09242 B9 1.96292 A1 91.19361 A2 115.69911 A3 106.20133 A4 120.00524 A5 125.30842 A6 119.56101 A7 107.99176 A8 111.10813 D1 0.92654 D2 -0.91433 D3 -179.28948 D4 179.92731 D5 -179.33574 D6 121.21377 D7 -122.14699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8423 estimate D2E/DX2 ! ! R2 R(1,5) 1.4756 estimate D2E/DX2 ! ! R3 R(1,9) 1.0924 estimate D2E/DX2 ! ! R4 R(1,10) 1.9629 estimate D2E/DX2 ! ! R5 R(2,3) 1.6653 estimate D2E/DX2 ! ! R6 R(3,4) 1.4186 estimate D2E/DX2 ! ! R7 R(3,8) 1.0846 estimate D2E/DX2 ! ! R8 R(4,5) 1.3563 estimate D2E/DX2 ! ! R9 R(4,7) 1.0813 estimate D2E/DX2 ! ! R10 R(5,6) 1.0833 estimate D2E/DX2 ! ! A1 A(2,1,5) 106.2013 estimate D2E/DX2 ! ! A2 A(2,1,9) 107.9918 estimate D2E/DX2 ! ! A3 A(2,1,10) 111.1081 estimate D2E/DX2 ! ! A4 A(5,1,9) 113.5494 estimate D2E/DX2 ! ! A5 A(5,1,10) 111.3481 estimate D2E/DX2 ! ! A6 A(9,1,10) 106.6543 estimate D2E/DX2 ! ! A7 A(1,2,3) 91.1936 estimate D2E/DX2 ! ! A8 A(2,3,4) 115.6991 estimate D2E/DX2 ! ! A9 A(2,3,8) 119.561 estimate D2E/DX2 ! ! A10 A(4,3,8) 124.7393 estimate D2E/DX2 ! ! A11 A(3,4,5) 112.1097 estimate D2E/DX2 ! ! A12 A(3,4,7) 122.5819 estimate D2E/DX2 ! ! A13 A(5,4,7) 125.3084 estimate D2E/DX2 ! ! A14 A(1,5,4) 114.7857 estimate D2E/DX2 ! ! A15 A(1,5,6) 120.0052 estimate D2E/DX2 ! ! A16 A(4,5,6) 125.2091 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.9143 estimate D2E/DX2 ! ! D2 D(9,1,2,3) 121.2138 estimate D2E/DX2 ! ! D3 D(10,1,2,3) -122.147 estimate D2E/DX2 ! ! D4 D(2,1,5,4) 0.751 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -179.2895 estimate D2E/DX2 ! ! D6 D(9,1,5,4) -117.7719 estimate D2E/DX2 ! ! D7 D(9,1,5,6) 62.1876 estimate D2E/DX2 ! ! D8 D(10,1,5,4) 121.8295 estimate D2E/DX2 ! ! D9 D(10,1,5,6) -58.211 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 0.9265 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -179.3357 estimate D2E/DX2 ! ! D12 D(2,3,4,5) -0.6524 estimate D2E/DX2 ! ! D13 D(2,3,4,7) 179.2851 estimate D2E/DX2 ! ! D14 D(8,3,4,5) 179.6252 estimate D2E/DX2 ! ! D15 D(8,3,4,7) -0.4373 estimate D2E/DX2 ! ! D16 D(3,4,5,1) -0.1372 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 179.9057 estimate D2E/DX2 ! ! D18 D(7,4,5,1) 179.9273 estimate D2E/DX2 ! ! D19 D(7,4,5,6) -0.0298 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= 55 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.842267 3 6 0 1.664896 0.000000 1.876956 4 6 0 2.306539 0.020670 0.611970 5 6 0 1.416861 0.022612 -0.411724 6 1 0 1.675127 0.038368 -1.463623 7 1 0 3.382482 0.034133 0.504944 8 1 0 2.180234 -0.010938 2.831284 9 1 0 -0.538444 -0.888596 -0.337427 10 35 0 -0.974375 1.550461 -0.706905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.842267 0.000000 3 C 2.508953 1.665257 0.000000 4 C 2.386432 2.614227 1.418564 0.000000 5 C 1.475643 2.662420 2.302192 1.356275 0.000000 6 H 2.224795 3.706269 3.340815 2.169580 1.083254 7 H 3.420134 3.637414 2.198564 1.081336 2.168889 8 H 3.573473 2.394095 1.084636 2.223131 3.331811 9 H 1.092420 2.414662 3.247738 3.134015 2.158481 10 Br 1.962919 3.138728 4.005748 3.852803 2.852975 6 7 8 9 10 6 H 0.000000 7 H 2.605827 0.000000 8 H 4.324788 2.619025 0.000000 9 H 2.650939 4.115177 4.266406 0.000000 10 Br 3.143073 4.769700 4.990822 2.505104 0.000000 Stoichiometry C4H4BrO(1+) Framework group C1[X(C4H4BrO)] Deg. of freedom 24 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 -0.252102 -0.002636 0.718637 2 8 0 -1.232731 -1.482027 0.224960 3 6 0 -2.455997 -0.517805 -0.364087 4 6 0 -2.237897 0.880534 -0.267106 5 6 0 -1.048322 1.172463 0.315275 6 1 0 -0.668374 2.171197 0.493068 7 1 0 -2.953619 1.607726 -0.625185 8 1 0 -3.341710 -0.977171 -0.789447 9 1 0 -0.073216 -0.060130 1.794776 10 35 0 1.510419 -0.002307 -0.145406 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6726499 1.3117978 1.1461048 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 226 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 342 primitive gaussians, 226 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 365.6873608112 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 212 RedAO= T EigKep= 2.05D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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. EnCoef did 5 forward-backward iterations SCF Done: E(RB3LYP) = -2803.83093116 A.U. after 15 cycles NFock= 15 Conv=0.23D-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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.02011 -62.67357 -56.49427 -56.48936 -56.48890 Alpha occ. eigenvalues -- -19.41388 -10.53367 -10.51500 -10.47149 -10.43514 Alpha occ. eigenvalues -- -8.89155 -6.72494 -6.70933 -6.70792 -2.83462 Alpha occ. eigenvalues -- -2.83055 -2.82946 -2.81706 -2.81704 -1.18278 Alpha occ. eigenvalues -- -1.07335 -1.01298 -0.93561 -0.85250 -0.78482 Alpha occ. eigenvalues -- -0.75427 -0.67508 -0.65825 -0.62954 -0.62094 Alpha occ. eigenvalues -- -0.58815 -0.56549 -0.52603 -0.48236 -0.47763 Alpha virt. eigenvalues -- -0.36130 -0.26414 -0.22395 -0.20929 -0.18680 Alpha virt. eigenvalues -- -0.14444 -0.12419 -0.11716 -0.10533 -0.10018 Alpha virt. eigenvalues -- -0.08830 -0.06865 -0.06145 -0.05393 -0.04509 Alpha virt. eigenvalues -- -0.03679 -0.03066 -0.02693 -0.02213 -0.01032 Alpha virt. eigenvalues -- 0.00635 0.01370 0.01567 0.01970 0.03247 Alpha virt. eigenvalues -- 0.03955 0.05017 0.06060 0.06887 0.08012 Alpha virt. eigenvalues -- 0.09676 0.12927 0.14300 0.15437 0.16541 Alpha virt. eigenvalues -- 0.17207 0.18245 0.19974 0.21484 0.21836 Alpha virt. eigenvalues -- 0.23434 0.24696 0.25990 0.26525 0.27670 Alpha virt. eigenvalues -- 0.30127 0.31373 0.31741 0.34175 0.36690 Alpha virt. eigenvalues -- 0.38086 0.39252 0.40067 0.41382 0.43223 Alpha virt. eigenvalues -- 0.45672 0.46704 0.47247 0.49270 0.52027 Alpha virt. eigenvalues -- 0.56988 0.57501 0.59480 0.60306 0.60794 Alpha virt. eigenvalues -- 0.61739 0.65398 0.68151 0.75287 0.76885 Alpha virt. eigenvalues -- 0.83709 0.85427 0.92250 0.92918 0.94566 Alpha virt. eigenvalues -- 0.95806 0.96667 1.00070 1.03665 1.04181 Alpha virt. eigenvalues -- 1.06242 1.07856 1.10548 1.15207 1.18063 Alpha virt. eigenvalues -- 1.20374 1.26239 1.30411 1.37269 1.42850 Alpha virt. eigenvalues -- 1.45262 1.48301 1.54323 1.61402 1.65222 Alpha virt. eigenvalues -- 1.65988 1.69429 1.71165 1.72443 1.75723 Alpha virt. eigenvalues -- 1.79669 1.81684 1.84519 1.85688 1.89038 Alpha virt. eigenvalues -- 1.89874 1.94542 1.99790 2.06185 2.08542 Alpha virt. eigenvalues -- 2.15475 2.26599 2.37621 2.40825 2.45263 Alpha virt. eigenvalues -- 2.50093 2.52667 2.53876 2.58301 2.67584 Alpha virt. eigenvalues -- 2.72217 2.74826 2.79497 2.84900 2.88594 Alpha virt. eigenvalues -- 2.93628 2.95762 2.96625 3.08753 3.11543 Alpha virt. eigenvalues -- 3.13012 3.16801 3.19409 3.25375 3.27462 Alpha virt. eigenvalues -- 3.29154 3.32025 3.33766 3.37808 3.39179 Alpha virt. eigenvalues -- 3.43089 3.48206 3.54866 3.57608 3.61813 Alpha virt. eigenvalues -- 3.68721 3.75291 4.11502 4.24007 4.62851 Alpha virt. eigenvalues -- 4.79222 4.94394 5.00055 6.01345 6.02490 Alpha virt. eigenvalues -- 6.08078 6.11193 6.15568 6.57909 6.61193 Alpha virt. eigenvalues -- 6.63888 6.73521 6.85917 7.05285 7.37782 Alpha virt. eigenvalues -- 7.38465 7.53266 23.36076 23.56331 23.59502 Alpha virt. eigenvalues -- 23.84825 47.81643 49.67641 289.57649 289.58221 Alpha virt. eigenvalues -- 289.768291020.63053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.312523 0.227459 -0.088093 0.094510 -0.011846 -0.010673 2 O 0.227459 7.806305 0.245050 0.013608 -0.077248 0.001018 3 C -0.088093 0.245050 5.046672 0.243420 0.062883 0.012210 4 C 0.094510 0.013608 0.243420 5.127468 0.131600 -0.006452 5 C -0.011846 -0.077248 0.062883 0.131600 5.453816 0.359125 6 H -0.010673 0.001018 0.012210 -0.006452 0.359125 0.449833 7 H 0.005890 0.000869 -0.015114 0.372511 -0.012002 -0.001737 8 H 0.014023 -0.011757 0.362944 -0.001823 -0.015845 -0.000051 9 H 0.381334 -0.016700 0.005583 -0.026580 0.006174 -0.001568 10 Br 0.256762 -0.033874 0.024503 -0.008173 0.012330 -0.003392 7 8 9 10 1 C 0.005890 0.014023 0.381334 0.256762 2 O 0.000869 -0.011757 -0.016700 -0.033874 3 C -0.015114 0.362944 0.005583 0.024503 4 C 0.372511 -0.001823 -0.026580 -0.008173 5 C -0.012002 -0.015845 0.006174 0.012330 6 H -0.001737 -0.000051 -0.001568 -0.003392 7 H 0.471109 -0.001854 -0.000102 -0.000314 8 H -0.001854 0.423955 -0.000156 -0.000482 9 H -0.000102 -0.000156 0.445554 -0.036040 10 Br -0.000314 -0.000482 -0.036040 34.558912 Mulliken charges: 1 1 C -0.181889 2 O -0.154729 3 C 0.099942 4 C 0.059911 5 C 0.091013 6 H 0.201689 7 H 0.180744 8 H 0.231048 9 H 0.242502 10 Br 0.229770 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.060613 2 O -0.154729 3 C 0.330990 4 C 0.240655 5 C 0.292702 10 Br 0.229770 Electronic spatial extent (au): = 918.2897 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.5867 Y= 3.1314 Z= 0.3583 Tot= 7.3020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.3108 YY= -39.7389 ZZ= -41.3974 XY= -2.6454 XZ= 3.9784 YZ= 1.6210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.8382 YY= -6.5898 ZZ= -8.2484 XY= -2.6454 XZ= 3.9784 YZ= 1.6210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.7688 YYY= 12.2640 ZZZ= 1.8793 XYY= 2.6846 XXY= -2.2224 XXZ= -22.6097 XZZ= 11.5767 YZZ= -1.3540 YYZ= -1.7818 XYZ= -2.0366 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -505.3746 YYYY= -191.7823 ZZZZ= -78.9673 XXXY= 16.0756 XXXZ= 40.1417 YYYX= -13.8547 YYYZ= 4.2892 ZZZX= -3.4414 ZZZY= 0.4619 XXYY= -132.5469 XXZZ= -131.8994 YYZZ= -50.0598 XXYZ= 4.0894 YYXZ= 5.8743 ZZXY= 2.0656 N-N= 3.656873608112D+02 E-N=-7.405667754898D+03 KE= 2.799341592523D+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 -0.009513756 0.011557376 0.026932758 2 8 0.142360845 -0.000672044 -0.074393852 3 6 -0.098429889 0.000920683 -0.022228435 4 6 -0.014434925 0.000682054 0.025877309 5 6 -0.016944013 0.002462455 0.012155944 6 1 -0.000812890 -0.000554274 -0.001713653 7 1 0.001220612 -0.000099052 0.001914526 8 1 -0.011387878 -0.000693195 0.006455670 9 1 -0.001946357 -0.001295869 0.012982266 10 35 0.009888250 -0.012308136 0.012017467 ------------------------------------------------------------------- Cartesian Forces: Max 0.142360845 RMS 0.036056604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.125520930 RMS 0.023496668 Search for a local minimum. Step number 1 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00740 0.01319 0.01711 0.01795 0.02300 Eigenvalues --- 0.06812 0.08374 0.11034 0.13449 0.15492 Eigenvalues --- 0.16000 0.16000 0.16000 0.16803 0.20005 Eigenvalues --- 0.22089 0.23108 0.33987 0.34534 0.35440 Eigenvalues --- 0.35604 0.35833 0.41134 0.51817 RFO step: Lambda=-9.00553953D-02 EMin= 7.39997422D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.525 Iteration 1 RMS(Cart)= 0.04648525 RMS(Int)= 0.00432713 Iteration 2 RMS(Cart)= 0.00462814 RMS(Int)= 0.00053275 Iteration 3 RMS(Cart)= 0.00000538 RMS(Int)= 0.00053273 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.48138 -0.06800 0.00000 -0.15710 -0.15640 3.32498 R2 2.78856 -0.01896 0.00000 -0.02201 -0.02236 2.76620 R3 2.06437 -0.00200 0.00000 -0.00241 -0.00241 2.06197 R4 3.70938 -0.01896 0.00000 -0.04064 -0.04064 3.66874 R5 3.14688 -0.12552 0.00000 -0.22796 -0.22735 2.91953 R6 2.68070 -0.02693 0.00000 -0.03019 -0.03052 2.65018 R7 2.04966 0.00028 0.00000 0.00033 0.00033 2.04999 R8 2.56299 0.00599 0.00000 0.00263 0.00174 2.56472 R9 2.04343 0.00102 0.00000 0.00120 0.00120 2.04463 R10 2.04705 0.00146 0.00000 0.00172 0.00172 2.04878 A1 1.85356 -0.02078 0.00000 -0.03062 -0.03035 1.82321 A2 1.88481 -0.00236 0.00000 -0.01685 -0.01666 1.86815 A3 1.93920 0.00022 0.00000 -0.00830 -0.00839 1.93081 A4 1.98181 0.01289 0.00000 0.02856 0.02809 2.00990 A5 1.94339 0.00772 0.00000 0.01058 0.01006 1.95345 A6 1.86147 0.00214 0.00000 0.01527 0.01475 1.87622 A7 1.59163 0.03790 0.00000 0.07205 0.07419 1.66582 A8 2.01933 -0.00259 0.00000 -0.00639 -0.00622 2.01311 A9 2.08673 -0.01212 0.00000 -0.02498 -0.02507 2.06167 A10 2.17711 0.01471 0.00000 0.03137 0.03129 2.20840 A11 1.95668 -0.00555 0.00000 -0.01729 -0.01859 1.93809 A12 2.13946 0.00070 0.00000 0.00430 0.00494 2.14440 A13 2.18704 0.00485 0.00000 0.01300 0.01364 2.20069 A14 2.00339 -0.00900 0.00000 -0.01780 -0.01908 1.98431 A15 2.09449 0.00327 0.00000 0.00631 0.00696 2.10144 A16 2.18531 0.00573 0.00000 0.01148 0.01212 2.19744 D1 -0.01596 -0.00073 0.00000 -0.00205 -0.00208 -0.01804 D2 2.11558 0.00149 0.00000 0.00526 0.00552 2.12110 D3 -2.13187 0.00279 0.00000 0.00906 0.00889 -2.12297 D4 0.01311 0.00004 0.00000 0.00015 0.00004 0.01315 D5 -3.12919 -0.00035 0.00000 -0.00107 -0.00117 -3.13036 D6 -2.05551 0.00922 0.00000 0.02468 0.02500 -2.03051 D7 1.08538 0.00883 0.00000 0.02346 0.02379 1.10917 D8 2.12633 -0.00837 0.00000 -0.02321 -0.02341 2.10292 D9 -1.01597 -0.00876 0.00000 -0.02443 -0.02462 -1.04059 D10 0.01617 0.00098 0.00000 0.00298 0.00304 0.01921 D11 -3.13000 0.00075 0.00000 0.00289 0.00296 -3.12704 D12 -0.01139 -0.00070 0.00000 -0.00260 -0.00256 -0.01395 D13 3.12912 -0.00020 0.00000 -0.00033 -0.00031 3.12880 D14 3.13505 -0.00038 0.00000 -0.00233 -0.00229 3.13276 D15 -0.00763 0.00011 0.00000 -0.00006 -0.00004 -0.00767 D16 -0.00239 0.00018 0.00000 0.00117 0.00119 -0.00120 D17 3.13995 0.00060 0.00000 0.00247 0.00248 -3.14076 D18 3.14032 -0.00033 0.00000 -0.00116 -0.00114 3.13919 D19 -0.00052 0.00009 0.00000 0.00014 0.00015 -0.00037 Item Value Threshold Converged? Maximum Force 0.125521 0.000450 NO RMS Force 0.023497 0.000300 NO Maximum Displacement 0.176497 0.001800 NO RMS Displacement 0.050186 0.001200 NO Predicted change in Energy=-3.900819D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018124 -0.001485 0.005507 2 8 0 0.093398 0.005993 1.763385 3 6 0 1.636241 0.004583 1.844043 4 6 0 2.301881 0.022866 0.609798 5 6 0 1.418408 0.020653 -0.420467 6 1 0 1.671103 0.031699 -1.474714 7 1 0 3.380409 0.035615 0.524500 8 1 0 2.096960 -0.005637 2.826104 9 1 0 -0.541633 -0.891356 -0.286728 10 35 0 -0.961572 1.543779 -0.643686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.759505 0.000000 3 C 2.449195 1.544950 0.000000 4 C 2.362479 2.491674 1.402416 0.000000 5 C 1.463809 2.554422 2.275020 1.357194 0.000000 6 H 2.219120 3.602096 3.319051 2.177877 1.084165 7 H 3.402306 3.512855 2.187299 1.081971 2.177759 8 H 3.503904 2.267987 1.084809 2.225942 3.316827 9 H 1.091146 2.326255 3.175850 3.118514 2.165965 10 Br 1.941416 3.044953 3.912359 3.812417 2.834439 6 7 8 9 10 6 H 0.000000 7 H 2.630323 0.000000 8 H 4.322011 2.635588 0.000000 9 H 2.675732 4.110934 4.175690 0.000000 10 Br 3.147694 4.742575 4.877986 2.496728 0.000000 Stoichiometry C4H4BrO(1+) Framework group C1[X(C4H4BrO)] Deg. of freedom 24 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 -0.251299 0.020672 0.718600 2 8 0 -1.203370 -1.378970 0.238581 3 6 0 -2.379464 -0.563597 -0.343521 4 6 0 -2.228711 0.829654 -0.289714 5 6 0 -1.052729 1.170361 0.295913 6 1 0 -0.693792 2.179942 0.461214 7 1 0 -2.972216 1.515913 -0.673003 8 1 0 -3.225516 -1.106298 -0.751542 9 1 0 -0.085598 -0.059018 1.794142 10 35 0 1.487923 -0.006895 -0.143632 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0323307 1.3539272 1.1921574 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 226 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 342 primitive gaussians, 226 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 372.7357785276 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 212 RedAO= T EigKep= 1.87D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126956/Gau-72935.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999905 0.013306 0.000653 -0.003472 Ang= 1.58 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) = -2803.87616401 A.U. after 12 cycles NFock= 12 Conv=0.97D-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 -0.008991908 0.007937171 0.034478908 2 8 0.130283938 -0.001155087 -0.062204175 3 6 -0.106932970 0.000709791 -0.011177980 4 6 -0.003627713 0.000652957 0.010250124 5 6 -0.007528727 0.000797584 0.006907477 6 1 -0.000200594 -0.000353281 -0.000397854 7 1 -0.000001912 0.000099436 0.000551693 8 1 -0.008620337 -0.000541455 0.003615583 9 1 -0.000368311 -0.001445108 0.010052715 10 35 0.005988535 -0.006702008 0.007923510 ------------------------------------------------------------------- Cartesian Forces: Max 0.130283938 RMS 0.033811337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.118278228 RMS 0.021130677 Search for a local minimum. Step number 2 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.52D-02 DEPred=-3.90D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1185D-01 Trust test= 1.16D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06550137 RMS(Int)= 0.04080966 Iteration 2 RMS(Cart)= 0.03977613 RMS(Int)= 0.00689234 Iteration 3 RMS(Cart)= 0.00593558 RMS(Int)= 0.00341202 Iteration 4 RMS(Cart)= 0.00001162 RMS(Int)= 0.00341201 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00341201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32498 -0.05997 -0.31280 0.00000 -0.30762 3.01736 R2 2.76620 -0.01036 -0.04472 0.00000 -0.04696 2.71924 R3 2.06197 -0.00132 -0.00482 0.00000 -0.00482 2.05715 R4 3.66874 -0.01101 -0.08127 0.00000 -0.08127 3.58747 R5 2.91953 -0.11828 -0.45470 0.00000 -0.45020 2.46933 R6 2.65018 -0.00954 -0.06103 0.00000 -0.06293 2.58725 R7 2.04999 -0.00038 0.00065 0.00000 0.00065 2.05064 R8 2.56472 0.00076 0.00347 0.00000 -0.00266 2.56206 R9 2.04463 -0.00004 0.00240 0.00000 0.00240 2.04703 R10 2.04878 0.00034 0.00344 0.00000 0.00344 2.05222 A1 1.82321 -0.01450 -0.06070 0.00000 -0.05831 1.76490 A2 1.86815 -0.00201 -0.03333 0.00000 -0.03237 1.83577 A3 1.93081 -0.00035 -0.01678 0.00000 -0.01745 1.91336 A4 2.00990 0.00836 0.05619 0.00000 0.05309 2.06300 A5 1.95345 0.00570 0.02012 0.00000 0.01672 1.97017 A6 1.87622 0.00190 0.02949 0.00000 0.02641 1.90262 A7 1.66582 0.03404 0.14838 0.00000 0.16117 1.82698 A8 2.01311 0.00100 -0.01244 0.00000 -0.01078 2.00233 A9 2.06167 -0.01007 -0.05014 0.00000 -0.05097 2.01070 A10 2.20840 0.00908 0.06258 0.00000 0.06174 2.27014 A11 1.93809 -0.00889 -0.03718 0.00000 -0.04557 1.89252 A12 2.14440 0.00388 0.00989 0.00000 0.01408 2.15848 A13 2.20069 0.00501 0.02729 0.00000 0.03148 2.23217 A14 1.98431 -0.01165 -0.03816 0.00000 -0.04662 1.93768 A15 2.10144 0.00553 0.01391 0.00000 0.01814 2.11958 A16 2.19744 0.00612 0.02425 0.00000 0.02848 2.22591 D1 -0.01804 -0.00030 -0.00416 0.00000 -0.00434 -0.02238 D2 2.12110 0.00072 0.01103 0.00000 0.01253 2.13363 D3 -2.12297 0.00165 0.01779 0.00000 0.01675 -2.10623 D4 0.01315 -0.00041 0.00008 0.00000 -0.00067 0.01248 D5 -3.13036 -0.00049 -0.00234 0.00000 -0.00302 -3.13338 D6 -2.03051 0.00719 0.05000 0.00000 0.05164 -1.97887 D7 1.10917 0.00711 0.04758 0.00000 0.04929 1.15846 D8 2.10292 -0.00668 -0.04681 0.00000 -0.04779 2.05513 D9 -1.04059 -0.00676 -0.04924 0.00000 -0.05014 -1.09073 D10 0.01921 0.00056 0.00609 0.00000 0.00648 0.02569 D11 -3.12704 0.00052 0.00591 0.00000 0.00636 -3.12068 D12 -0.01395 -0.00042 -0.00512 0.00000 -0.00485 -0.01880 D13 3.12880 -0.00011 -0.00063 0.00000 -0.00049 3.12831 D14 3.13276 -0.00031 -0.00458 0.00000 -0.00432 3.12844 D15 -0.00767 -0.00001 -0.00008 0.00000 0.00004 -0.00764 D16 -0.00120 0.00030 0.00238 0.00000 0.00246 0.00126 D17 -3.14076 0.00039 0.00497 0.00000 0.00502 -3.13574 D18 3.13919 -0.00002 -0.00228 0.00000 -0.00215 3.13704 D19 -0.00037 0.00007 0.00031 0.00000 0.00040 0.00004 Item Value Threshold Converged? Maximum Force 0.118278 0.000450 NO RMS Force 0.021131 0.000300 NO Maximum Displacement 0.350331 0.001800 NO RMS Displacement 0.106518 0.001200 NO Predicted change in Energy=-7.499377D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061571 -0.005024 0.025084 2 8 0 0.275321 0.015725 1.607295 3 6 0 1.572330 0.013902 1.766249 4 6 0 2.292017 0.027891 0.601634 5 6 0 1.423380 0.016120 -0.439273 6 1 0 1.660602 0.017102 -1.499033 7 1 0 3.374555 0.040376 0.564707 8 1 0 1.911572 0.006272 2.796985 9 1 0 -0.534850 -0.894473 -0.170383 10 35 0 -0.923180 1.528822 -0.505522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.596719 0.000000 3 C 2.305300 1.306715 0.000000 4 C 2.303993 2.253568 1.369114 0.000000 5 C 1.438958 2.346590 2.210547 1.355786 0.000000 6 H 2.209145 3.401218 3.266477 2.193537 1.085987 7 H 3.356951 3.269993 2.166199 1.083240 2.194458 8 H 3.332577 2.023060 1.085154 2.228176 3.272888 9 H 1.088598 2.155221 3.002649 3.072124 2.176269 10 Br 1.898410 2.861794 3.699121 3.716999 2.792669 6 7 8 9 10 6 H 0.000000 7 H 2.682760 0.000000 8 H 4.303356 2.669185 0.000000 9 H 2.723287 4.086288 3.949886 0.000000 10 Br 3.154091 4.672407 4.610914 2.476990 0.000000 Stoichiometry C4H4BrO(1+) Framework group C1[X(C4H4BrO)] Deg. of freedom 24 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 -0.256799 0.066491 0.713684 2 8 0 -1.145926 -1.179265 0.258646 3 6 0 -2.203596 -0.646908 -0.294014 4 6 0 -2.200338 0.721557 -0.336045 5 6 0 -1.062873 1.165847 0.252968 6 1 0 -0.748784 2.196042 0.392302 7 1 0 -2.997749 1.310931 -0.772143 8 1 0 -2.944036 -1.354993 -0.651676 9 1 0 -0.120499 -0.057286 1.786599 10 35 0 1.437717 -0.014357 -0.138395 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7892917 1.4571088 1.2991483 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 226 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 342 primitive gaussians, 226 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 389.0525297982 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 212 RedAO= T EigKep= 1.50D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126956/Gau-72935.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999549 0.028895 0.001823 -0.007925 Ang= 3.44 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) = -2803.93408669 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0013 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 -0.009370004 -0.001392927 0.036371030 2 8 0.014975211 -0.001829337 -0.026647513 3 6 -0.049966070 0.000297153 0.025997513 4 6 0.031383243 0.000274786 -0.028339876 5 6 0.015394322 -0.002900857 -0.009391050 6 1 0.001029546 0.000102472 0.002453340 7 1 -0.002131686 0.000451771 -0.002456445 8 1 0.001899592 -0.000197225 -0.000020311 9 1 0.001544914 -0.002348430 0.002778503 10 35 -0.004759068 0.007542594 -0.000745193 ------------------------------------------------------------------- Cartesian Forces: Max 0.049966070 RMS 0.016084993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037042523 RMS 0.008766737 Search for a local minimum. Step number 3 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00648 0.01403 0.01707 0.01755 0.02312 Eigenvalues --- 0.06870 0.08796 0.10822 0.11741 0.15605 Eigenvalues --- 0.15709 0.15992 0.16000 0.16116 0.20959 Eigenvalues --- 0.22215 0.23430 0.34176 0.34536 0.35443 Eigenvalues --- 0.35611 0.35838 0.44668 0.51575 RFO step: Lambda=-1.14494782D-02 EMin= 6.47773692D-03 Quartic linear search produced a step of 0.11667. Iteration 1 RMS(Cart)= 0.04788158 RMS(Int)= 0.00105502 Iteration 2 RMS(Cart)= 0.00115280 RMS(Int)= 0.00025325 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00025324 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01736 -0.02732 -0.03589 -0.15427 -0.18999 2.82737 R2 2.71924 0.02035 -0.00548 0.06281 0.05726 2.77649 R3 2.05715 0.00057 -0.00056 0.00205 0.00148 2.05864 R4 3.58747 0.00877 -0.00948 0.06846 0.05898 3.64645 R5 2.46933 -0.01988 -0.05252 -0.03609 -0.08845 2.38088 R6 2.58725 0.03704 -0.00734 0.09487 0.08749 2.67474 R7 2.05064 0.00058 0.00008 0.00189 0.00196 2.05261 R8 2.56206 -0.00276 -0.00031 -0.00471 -0.00522 2.55685 R9 2.04703 -0.00204 0.00028 -0.00602 -0.00574 2.04129 R10 2.05222 -0.00217 0.00040 -0.00652 -0.00612 2.04609 A1 1.76490 0.00677 -0.00680 0.03721 0.03037 1.79528 A2 1.83577 -0.00443 -0.00378 -0.02315 -0.02672 1.80906 A3 1.91336 -0.00362 -0.00204 -0.00775 -0.01019 1.90317 A4 2.06300 -0.00216 0.00619 -0.02519 -0.01915 2.04384 A5 1.97017 0.00093 0.00195 0.01265 0.01443 1.98461 A6 1.90262 0.00194 0.00308 0.00559 0.00836 1.91098 A7 1.82698 0.00737 0.01880 0.01830 0.03744 1.86442 A8 2.00233 0.00253 -0.00126 0.01471 0.01347 2.01580 A9 2.01070 0.00059 -0.00595 0.01256 0.00660 2.01730 A10 2.27014 -0.00312 0.00720 -0.02723 -0.02005 2.25009 A11 1.89252 -0.01195 -0.00532 -0.05085 -0.05649 1.83603 A12 2.15848 0.00856 0.00164 0.04277 0.04456 2.20304 A13 2.23217 0.00339 0.00367 0.00812 0.01194 2.24411 A14 1.93768 -0.00469 -0.00544 -0.01872 -0.02452 1.91316 A15 2.11958 0.00393 0.00212 0.01996 0.02221 2.14179 A16 2.22591 0.00076 0.00332 -0.00117 0.00228 2.22819 D1 -0.02238 0.00106 -0.00051 0.02402 0.02380 0.00143 D2 2.13363 -0.00010 0.00146 0.00323 0.00472 2.13835 D3 -2.10623 -0.00198 0.00195 -0.00649 -0.00432 -2.11055 D4 0.01248 -0.00113 -0.00008 -0.02117 -0.02142 -0.00894 D5 -3.13338 -0.00056 -0.00035 -0.00677 -0.00749 -3.14087 D6 -1.97887 0.00069 0.00602 -0.00653 -0.00021 -1.97908 D7 1.15846 0.00126 0.00575 0.00786 0.01371 1.17217 D8 2.05513 -0.00107 -0.00557 -0.00335 -0.00872 2.04641 D9 -1.09073 -0.00050 -0.00585 0.01104 0.00521 -1.08552 D10 0.02569 -0.00083 0.00076 -0.01975 -0.01918 0.00651 D11 -3.12068 -0.00033 0.00074 -0.01230 -0.01196 -3.13264 D12 -0.01880 0.00032 -0.00057 0.00765 0.00647 -0.01233 D13 3.12831 0.00030 -0.00006 0.00237 0.00171 3.13002 D14 3.12844 -0.00029 -0.00050 -0.00132 -0.00201 3.12643 D15 -0.00764 -0.00031 0.00000 -0.00660 -0.00677 -0.01440 D16 0.00126 0.00063 0.00029 0.01128 0.01111 0.01237 D17 -3.13574 0.00001 0.00059 -0.00427 -0.00375 -3.13949 D18 3.13704 0.00067 -0.00025 0.01697 0.01615 -3.13000 D19 0.00004 0.00005 0.00005 0.00142 0.00129 0.00133 Item Value Threshold Converged? Maximum Force 0.037043 0.000450 NO RMS Force 0.008767 0.000300 NO Maximum Displacement 0.152763 0.001800 NO RMS Displacement 0.048254 0.001200 NO Predicted change in Energy=-8.338686D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077472 -0.000687 0.062867 2 8 0 0.278505 0.008266 1.545451 3 6 0 1.522526 0.017099 1.744703 4 6 0 2.326148 0.024407 0.579574 5 6 0 1.452914 0.003214 -0.453719 6 1 0 1.680458 -0.000722 -1.512278 7 1 0 3.405764 0.042411 0.548850 8 1 0 1.830733 0.015667 2.786250 9 1 0 -0.515383 -0.897973 -0.110794 10 35 0 -0.945817 1.555029 -0.443161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.496179 0.000000 3 C 2.217447 1.259907 0.000000 4 C 2.307414 2.264072 1.415411 0.000000 5 C 1.469257 2.318608 2.199567 1.353026 0.000000 6 H 2.247364 3.363816 3.260857 2.189382 1.082747 7 H 3.363862 3.282396 2.230984 1.080203 2.195518 8 H 3.238983 1.987221 1.086193 2.261621 3.261947 9 H 1.089383 2.048090 2.904014 3.066218 2.191786 10 Br 1.929621 2.801075 3.639326 3.754270 2.856948 6 7 8 9 10 6 H 0.000000 7 H 2.688269 0.000000 8 H 4.301185 2.736311 0.000000 9 H 2.755165 4.085932 3.838211 0.000000 10 Br 3.234300 4.712574 4.528572 2.512560 0.000000 Stoichiometry C4H4BrO(1+) Framework group C1[X(C4H4BrO)] Deg. of freedom 24 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 -0.297441 0.052580 0.702823 2 8 0 -1.084342 -1.144442 0.270991 3 6 0 -2.125672 -0.712686 -0.291667 4 6 0 -2.242601 0.696309 -0.358368 5 6 0 -1.135441 1.173552 0.255728 6 1 0 -0.858806 2.208922 0.410072 7 1 0 -3.054105 1.248898 -0.808863 8 1 0 -2.810968 -1.472329 -0.656533 9 1 0 -0.186765 -0.086542 1.777602 10 35 0 1.439780 -0.000055 -0.135466 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8013943 1.4634758 1.3052746 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 226 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 342 primitive gaussians, 226 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 389.9755332086 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 212 RedAO= T EigKep= 1.55D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126956/Gau-72935.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.004705 0.002365 -0.010501 Ang= 1.35 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) = -2803.94084078 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0013 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 -0.005886419 -0.001844063 0.009523055 2 8 -0.020825839 0.002207020 -0.014909300 3 6 0.022458762 0.000043216 0.016929931 4 6 0.000692941 -0.000038301 -0.004046923 5 6 0.002757400 0.000220079 -0.004215214 6 1 -0.000600625 -0.000062595 0.000525328 7 1 -0.000903740 0.000027820 0.000795829 8 1 0.002318266 -0.000288619 -0.000171872 9 1 -0.000092189 -0.000053502 -0.003858777 10 35 0.000081444 -0.000211054 -0.000572058 ------------------------------------------------------------------- Cartesian Forces: Max 0.022458762 RMS 0.007406688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023590158 RMS 0.004173944 Search for a local minimum. Step number 4 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.75D-03 DEPred=-8.34D-03 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 8.4853D-01 8.0324D-01 Trust test= 8.10D-01 RLast= 2.68D-01 DXMaxT set to 8.03D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00628 0.01390 0.01682 0.01734 0.02303 Eigenvalues --- 0.06943 0.08397 0.10684 0.11456 0.15553 Eigenvalues --- 0.15971 0.15998 0.16049 0.16193 0.22204 Eigenvalues --- 0.23423 0.32803 0.33977 0.34538 0.35445 Eigenvalues --- 0.35598 0.35810 0.40226 0.52042 RFO step: Lambda=-2.86332979D-03 EMin= 6.27756362D-03 Quartic linear search produced a step of -0.07691. Iteration 1 RMS(Cart)= 0.01544664 RMS(Int)= 0.00034272 Iteration 2 RMS(Cart)= 0.00025878 RMS(Int)= 0.00016782 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00016782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82737 -0.00363 0.01461 -0.08555 -0.07107 2.75630 R2 2.77649 0.00474 -0.00440 0.02599 0.02145 2.79794 R3 2.05864 0.00071 -0.00011 0.00221 0.00209 2.06073 R4 3.64645 -0.00006 -0.00454 0.01203 0.00750 3.65395 R5 2.38088 0.02359 0.00680 0.06604 0.07290 2.45378 R6 2.67474 0.00318 -0.00673 0.02729 0.02073 2.69547 R7 2.05261 0.00049 -0.00015 0.00150 0.00135 2.05396 R8 2.55685 0.00345 0.00040 0.00415 0.00459 2.56144 R9 2.04129 -0.00093 0.00044 -0.00380 -0.00336 2.03793 R10 2.04609 -0.00064 0.00047 -0.00314 -0.00267 2.04343 A1 1.79528 -0.00007 -0.00234 0.00986 0.00723 1.80251 A2 1.80906 0.00284 0.00205 0.02110 0.02341 1.83247 A3 1.90317 0.00043 0.00078 -0.00328 -0.00244 1.90073 A4 2.04384 -0.00161 0.00147 -0.01614 -0.01475 2.02909 A5 1.98461 -0.00080 -0.00111 -0.00361 -0.00475 1.97985 A6 1.91098 -0.00022 -0.00064 -0.00357 -0.00440 1.90658 A7 1.86442 0.00301 -0.00288 0.02314 0.02010 1.88452 A8 2.01580 -0.00821 -0.00104 -0.03077 -0.03164 1.98416 A9 2.01730 0.00644 -0.00051 0.03009 0.02950 2.04679 A10 2.25009 0.00178 0.00154 0.00068 0.00214 2.25223 A11 1.83603 0.00250 0.00434 -0.00597 -0.00146 1.83457 A12 2.20304 -0.00203 -0.00343 0.00246 -0.00106 2.20198 A13 2.24411 -0.00046 -0.00092 0.00351 0.00251 2.24662 A14 1.91316 0.00278 0.00189 0.00371 0.00548 1.91864 A15 2.14179 -0.00188 -0.00171 -0.00219 -0.00384 2.13794 A16 2.22819 -0.00091 -0.00018 -0.00147 -0.00159 2.22660 D1 0.00143 -0.00057 -0.00183 -0.01907 -0.02104 -0.01961 D2 2.13835 -0.00119 -0.00036 -0.02381 -0.02410 2.11425 D3 -2.11055 0.00019 0.00033 -0.01866 -0.01827 -2.12882 D4 -0.00894 0.00062 0.00165 0.01241 0.01414 0.00520 D5 -3.14087 0.00062 0.00058 0.00783 0.00862 -3.13225 D6 -1.97908 -0.00203 0.00002 -0.01217 -0.01203 -1.99111 D7 1.17217 -0.00203 -0.00105 -0.01675 -0.01755 1.15462 D8 2.04641 0.00070 0.00067 0.01280 0.01333 2.05975 D9 -1.08552 0.00070 -0.00040 0.00822 0.00781 -1.07771 D10 0.00651 0.00031 0.00148 0.01967 0.02120 0.02771 D11 -3.13264 0.00037 0.00092 0.02024 0.02143 -3.11122 D12 -0.01233 0.00011 -0.00050 -0.01155 -0.01172 -0.02405 D13 3.13002 -0.00015 -0.00013 -0.00891 -0.00866 3.12136 D14 3.12643 0.00004 0.00015 -0.01218 -0.01194 3.11449 D15 -0.01440 -0.00022 0.00052 -0.00954 -0.00887 -0.02328 D16 0.01237 -0.00041 -0.00085 -0.00221 -0.00269 0.00968 D17 -3.13949 -0.00042 0.00029 0.00265 0.00318 -3.13631 D18 -3.13000 -0.00014 -0.00124 -0.00495 -0.00586 -3.13587 D19 0.00133 -0.00015 -0.00010 -0.00008 -0.00000 0.00133 Item Value Threshold Converged? Maximum Force 0.023590 0.000450 NO RMS Force 0.004174 0.000300 NO Maximum Displacement 0.048176 0.001800 NO RMS Displacement 0.015413 0.001200 NO Predicted change in Energy=-1.488176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069244 -0.000284 0.073752 2 8 0 0.257096 0.024811 1.519958 3 6 0 1.533477 0.017686 1.758428 4 6 0 2.336632 0.024786 0.579677 5 6 0 1.454410 0.005769 -0.449199 6 1 0 1.675799 -0.000342 -1.507610 7 1 0 3.414382 0.038449 0.544023 8 1 0 1.845575 0.004804 2.799485 9 1 0 -0.515374 -0.900372 -0.119215 10 35 0 -0.957924 1.551404 -0.451556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.458571 0.000000 3 C 2.232137 1.298486 0.000000 4 C 2.323282 2.282235 1.426381 0.000000 5 C 1.480607 2.304669 2.209075 1.355457 0.000000 6 H 2.254267 3.343578 3.269187 2.189543 1.081334 7 H 3.378255 3.304707 2.238977 1.078426 2.197510 8 H 3.253460 2.039818 1.086909 2.273562 3.272149 9 H 1.090491 2.034591 2.926801 3.078686 2.193177 10 Br 1.933587 2.773738 3.666524 3.774666 2.865021 6 7 8 9 10 6 H 0.000000 7 H 2.689494 0.000000 8 H 4.310443 2.747616 0.000000 9 H 2.745711 4.094417 3.861636 0.000000 10 Br 3.234140 4.732575 4.562986 2.513464 0.000000 Stoichiometry C4H4BrO(1+) Framework group C1[X(C4H4BrO)] Deg. of freedom 24 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 -0.299403 0.036580 0.701229 2 8 0 -1.052903 -1.135647 0.270472 3 6 0 -2.147179 -0.723407 -0.294050 4 6 0 -2.261014 0.697163 -0.353925 5 6 0 -1.145583 1.167114 0.256177 6 1 0 -0.866441 2.199576 0.415504 7 1 0 -3.074295 1.252451 -0.793508 8 1 0 -2.841000 -1.481387 -0.648238 9 1 0 -0.182436 -0.083539 1.778755 10 35 0 1.443042 0.003811 -0.136368 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8364225 1.4538649 1.2985058 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 226 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 342 primitive gaussians, 226 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 389.1843713894 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 212 RedAO= T EigKep= 1.64D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126956/Gau-72935.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 -0.001266 -0.000829 -0.001709 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) = -2803.94151306 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0013 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 0.003759803 -0.000580201 0.002454087 2 8 0.014365701 -0.000671468 0.008049034 3 6 -0.005423060 0.000857411 -0.006797493 4 6 -0.009067377 -0.000613932 0.005662119 5 6 -0.001769843 0.000049319 -0.004061114 6 1 -0.000092590 -0.000050306 -0.000419811 7 1 0.000356718 0.000080648 0.000743380 8 1 -0.002002674 0.000298446 -0.000711061 9 1 -0.000071310 0.000323783 -0.003365148 10 35 -0.000055368 0.000306300 -0.001553993 ------------------------------------------------------------------- Cartesian Forces: Max 0.014365701 RMS 0.004171984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013145710 RMS 0.002721164 Search for a local minimum. Step number 5 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -6.72D-04 DEPred=-1.49D-03 R= 4.52D-01 Trust test= 4.52D-01 RLast= 1.35D-01 DXMaxT set to 8.03D-01 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00631 0.01384 0.01686 0.01736 0.02302 Eigenvalues --- 0.06241 0.08142 0.10325 0.13878 0.15587 Eigenvalues --- 0.15996 0.16029 0.16064 0.16673 0.22539 Eigenvalues --- 0.23319 0.33056 0.34520 0.35384 0.35583 Eigenvalues --- 0.35799 0.39564 0.48643 0.52407 RFO step: Lambda=-3.94559024D-04 EMin= 6.31271004D-03 Quartic linear search produced a step of -0.35245. Iteration 1 RMS(Cart)= 0.01457272 RMS(Int)= 0.00019984 Iteration 2 RMS(Cart)= 0.00020627 RMS(Int)= 0.00006734 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75630 0.00454 0.02505 -0.00207 0.02300 2.77930 R2 2.79794 -0.00431 -0.00756 0.00030 -0.00720 2.79075 R3 2.06073 0.00037 -0.00074 0.00151 0.00077 2.06150 R4 3.65395 0.00070 -0.00264 0.00492 0.00228 3.65623 R5 2.45378 -0.01315 -0.02570 0.00096 -0.02479 2.42899 R6 2.69547 -0.00612 -0.00731 -0.00090 -0.00826 2.68721 R7 2.05396 -0.00126 -0.00048 -0.00148 -0.00196 2.05200 R8 2.56144 -0.00029 -0.00162 0.00212 0.00052 2.56197 R9 2.03793 0.00033 0.00118 -0.00074 0.00045 2.03838 R10 2.04343 0.00039 0.00094 -0.00034 0.00060 2.04402 A1 1.80251 -0.00023 -0.00255 0.00281 0.00027 1.80278 A2 1.83247 0.00234 -0.00825 0.02641 0.01817 1.85064 A3 1.90073 0.00177 0.00086 0.00806 0.00888 1.90962 A4 2.02909 -0.00157 0.00520 -0.01475 -0.00962 2.01947 A5 1.97985 -0.00143 0.00168 -0.00847 -0.00679 1.97306 A6 1.90658 -0.00024 0.00155 -0.00829 -0.00687 1.89971 A7 1.88452 0.00022 -0.00708 0.00589 -0.00139 1.88313 A8 1.98416 0.00108 0.01115 -0.01033 0.00062 1.98478 A9 2.04679 -0.00230 -0.01040 0.00455 -0.00577 2.04103 A10 2.25223 0.00122 -0.00076 0.00575 0.00507 2.25730 A11 1.83457 0.00334 0.00051 0.01139 0.01176 1.84633 A12 2.20198 -0.00244 0.00037 -0.00966 -0.00925 2.19273 A13 2.24662 -0.00090 -0.00088 -0.00169 -0.00254 2.24408 A14 1.91864 -0.00441 -0.00193 -0.00899 -0.01095 1.90769 A15 2.13794 0.00202 0.00136 0.00311 0.00446 2.14241 A16 2.22660 0.00238 0.00056 0.00586 0.00642 2.23301 D1 -0.01961 0.00019 0.00742 0.02333 0.03085 0.01124 D2 2.11425 -0.00064 0.00849 0.01984 0.02833 2.14258 D3 -2.12882 0.00113 0.00644 0.02778 0.03433 -2.09449 D4 0.00520 0.00002 -0.00498 -0.01076 -0.01570 -0.01050 D5 -3.13225 0.00008 -0.00304 -0.00440 -0.00741 -3.13967 D6 -1.99111 -0.00191 0.00424 -0.03756 -0.03326 -2.02437 D7 1.15462 -0.00185 0.00619 -0.03119 -0.02497 1.12965 D8 2.05975 0.00129 -0.00470 -0.00358 -0.00828 2.05147 D9 -1.07771 0.00135 -0.00275 0.00279 0.00001 -1.07770 D10 0.02771 -0.00038 -0.00747 -0.02874 -0.03610 -0.00839 D11 -3.11122 -0.00031 -0.00755 -0.01859 -0.02610 -3.13732 D12 -0.02405 0.00034 0.00413 0.02145 0.02559 0.00153 D13 3.12136 0.00002 0.00305 0.00957 0.01265 3.13402 D14 3.11449 0.00025 0.00421 0.00983 0.01404 3.12853 D15 -0.02328 -0.00007 0.00313 -0.00206 0.00111 -0.02217 D16 0.00968 -0.00026 0.00095 -0.00458 -0.00363 0.00605 D17 -3.13631 -0.00033 -0.00112 -0.01137 -0.01249 3.13439 D18 -3.13587 0.00007 0.00207 0.00769 0.00979 -3.12607 D19 0.00133 -0.00000 0.00000 0.00090 0.00094 0.00227 Item Value Threshold Converged? Maximum Force 0.013146 0.000450 NO RMS Force 0.002721 0.000300 NO Maximum Displacement 0.046550 0.001800 NO RMS Displacement 0.014551 0.001200 NO Predicted change in Energy=-4.503448D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071568 -0.005036 0.076189 2 8 0 0.268903 0.002022 1.533614 3 6 0 1.533864 0.022521 1.760817 4 6 0 2.327110 0.020866 0.580620 5 6 0 1.450242 -0.000954 -0.453131 6 1 0 1.670470 -0.002664 -1.512123 7 1 0 3.405059 0.042493 0.547912 8 1 0 1.846990 0.026124 2.800555 9 1 0 -0.517155 -0.896690 -0.143849 10 35 0 -0.943733 1.558031 -0.442861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.470741 0.000000 3 C 2.230928 1.285367 0.000000 4 C 2.311404 2.268208 1.422008 0.000000 5 C 1.476799 2.311434 2.215651 1.355735 0.000000 6 H 2.253714 3.352749 3.275887 2.193469 1.081650 7 H 3.367038 3.287662 2.230002 1.078662 2.196653 8 H 3.251964 2.023878 1.085871 2.271267 3.277898 9 H 1.090899 2.058993 2.946079 3.075160 2.183724 10 Br 1.934794 2.792509 3.654104 3.756169 2.856861 6 7 8 9 10 6 H 0.000000 7 H 2.693433 0.000000 8 H 4.316385 2.739023 0.000000 9 H 2.730781 4.091988 3.887195 0.000000 10 Br 3.226941 4.710677 4.544736 2.509390 0.000000 Stoichiometry C4H4BrO(1+) Framework group C1[X(C4H4BrO)] Deg. of freedom 24 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 -0.300311 0.040545 0.706522 2 8 0 -1.075566 -1.136236 0.285518 3 6 0 -2.138874 -0.718589 -0.303646 4 6 0 -2.243976 0.698512 -0.357355 5 6 0 -1.133839 1.174304 0.258465 6 1 0 -0.849266 2.206469 0.412161 7 1 0 -3.050853 1.252080 -0.811252 8 1 0 -2.825499 -1.474176 -0.673445 9 1 0 -0.170826 -0.054209 1.785557 10 35 0 1.440085 -0.000254 -0.137745 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7802428 1.4595710 1.3039722 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 226 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 342 primitive gaussians, 226 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 389.3932479628 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 212 RedAO= T EigKep= 1.63D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126956/Gau-72935.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 0.001955 0.000421 0.001839 Ang= 0.31 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) = -2803.94195453 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0013 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 0.001229809 -0.002385555 0.002358112 2 8 -0.000188716 0.002046088 -0.000220663 3 6 0.001577157 -0.001970240 -0.003632006 4 6 -0.001990515 0.000861476 0.001784913 5 6 -0.000203278 0.001066769 0.000318218 6 1 -0.000043251 -0.000275796 0.000009309 7 1 0.000316676 -0.000006792 0.000302394 8 1 -0.000516857 0.000111057 -0.000182889 9 1 -0.000252786 0.000537292 -0.000545499 10 35 0.000071762 0.000015701 -0.000191890 ------------------------------------------------------------------- Cartesian Forces: Max 0.003632006 RMS 0.001252217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002899039 RMS 0.000639942 Search for a local minimum. Step number 6 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -4.41D-04 DEPred=-4.50D-04 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 1.3509D+00 3.0940D-01 Trust test= 9.80D-01 RLast= 1.03D-01 DXMaxT set to 8.03D-01 ITU= 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00789 0.01382 0.01708 0.01756 0.02304 Eigenvalues --- 0.05373 0.08424 0.10511 0.14417 0.15796 Eigenvalues --- 0.15927 0.15997 0.16053 0.16384 0.22743 Eigenvalues --- 0.25903 0.33224 0.34579 0.35368 0.35589 Eigenvalues --- 0.35844 0.39746 0.44027 0.52084 RFO step: Lambda=-2.29521794D-04 EMin= 7.88878208D-03 Quartic linear search produced a step of -0.04467. Iteration 1 RMS(Cart)= 0.01391292 RMS(Int)= 0.00030075 Iteration 2 RMS(Cart)= 0.00028696 RMS(Int)= 0.00013660 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77930 -0.00146 -0.00103 -0.00847 -0.00955 2.76975 R2 2.79075 -0.00051 0.00032 -0.00135 -0.00100 2.78975 R3 2.06150 -0.00019 -0.00003 0.00004 0.00001 2.06151 R4 3.65623 0.00003 -0.00010 0.00312 0.00301 3.65924 R5 2.42899 -0.00046 0.00111 -0.00770 -0.00665 2.42234 R6 2.68721 -0.00290 0.00037 -0.00687 -0.00648 2.68072 R7 2.05200 -0.00032 0.00009 -0.00155 -0.00147 2.05053 R8 2.56197 -0.00065 -0.00002 -0.00079 -0.00074 2.56123 R9 2.03838 0.00031 -0.00002 0.00060 0.00058 2.03895 R10 2.04402 -0.00002 -0.00003 -0.00012 -0.00015 2.04388 A1 1.80278 0.00013 -0.00001 0.00361 0.00329 1.80606 A2 1.85064 0.00045 -0.00081 0.01826 0.01753 1.86817 A3 1.90962 0.00004 -0.00040 0.00098 0.00068 1.91030 A4 2.01947 0.00040 0.00043 -0.00307 -0.00268 2.01679 A5 1.97306 -0.00072 0.00030 -0.00882 -0.00848 1.96459 A6 1.89971 -0.00020 0.00031 -0.00789 -0.00768 1.89203 A7 1.88313 -0.00074 0.00006 -0.00043 -0.00090 1.88223 A8 1.98478 0.00105 -0.00003 0.00146 0.00091 1.98568 A9 2.04103 -0.00098 0.00026 -0.00403 -0.00388 2.03715 A10 2.25730 -0.00007 -0.00023 0.00306 0.00273 2.26003 A11 1.84633 -0.00018 -0.00053 0.00211 0.00138 1.84771 A12 2.19273 -0.00023 0.00041 -0.00417 -0.00371 2.18902 A13 2.24408 0.00041 0.00011 0.00219 0.00235 2.24643 A14 1.90769 -0.00026 0.00049 -0.00619 -0.00588 1.90181 A15 2.14241 0.00008 -0.00020 0.00254 0.00239 2.14480 A16 2.23301 0.00017 -0.00029 0.00380 0.00357 2.23658 D1 0.01124 -0.00078 -0.00138 -0.04921 -0.05060 -0.03936 D2 2.14258 -0.00006 -0.00127 -0.04255 -0.04380 2.09878 D3 -2.09449 -0.00003 -0.00153 -0.04138 -0.04286 -2.13735 D4 -0.01050 0.00042 0.00070 0.02485 0.02555 0.01505 D5 -3.13967 0.00027 0.00033 0.01312 0.01345 -3.12622 D6 -2.02437 -0.00040 0.00149 0.00188 0.00344 -2.02093 D7 1.12965 -0.00055 0.00112 -0.00985 -0.00867 1.12098 D8 2.05147 0.00020 0.00037 0.02385 0.02416 2.07562 D9 -1.07770 0.00004 -0.00000 0.01212 0.01205 -1.06564 D10 -0.00839 0.00087 0.00161 0.05754 0.05912 0.05073 D11 -3.13732 0.00025 0.00117 0.02052 0.02177 -3.11555 D12 0.00153 -0.00059 -0.00114 -0.04123 -0.04238 -0.04084 D13 3.13402 -0.00041 -0.00057 -0.02656 -0.02717 3.10685 D14 3.12853 0.00011 -0.00063 0.00137 0.00080 3.12933 D15 -0.02217 0.00030 -0.00005 0.01604 0.01600 -0.00617 D16 0.00605 0.00004 0.00016 0.00591 0.00607 0.01212 D17 3.13439 0.00020 0.00056 0.01841 0.01898 -3.12982 D18 -3.12607 -0.00015 -0.00044 -0.00930 -0.00977 -3.13584 D19 0.00227 0.00001 -0.00004 0.00319 0.00314 0.00541 Item Value Threshold Converged? Maximum Force 0.002899 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.056356 0.001800 NO RMS Displacement 0.013914 0.001200 NO Predicted change in Energy=-1.177249D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073705 -0.003357 0.084765 2 8 0 0.273842 0.031845 1.536297 3 6 0 1.535914 0.009277 1.759455 4 6 0 2.325347 0.024943 0.580933 5 6 0 1.448679 0.007215 -0.452552 6 1 0 1.665180 0.001389 -1.512219 7 1 0 3.403771 0.041204 0.550790 8 1 0 1.847604 0.005403 2.798814 9 1 0 -0.510811 -0.897672 -0.135715 10 35 0 -0.949913 1.546466 -0.462826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.465687 0.000000 3 C 2.223240 1.281847 0.000000 4 C 2.305835 2.263060 1.418577 0.000000 5 C 1.476270 2.310058 2.213727 1.355343 0.000000 6 H 2.254589 3.351149 3.274235 2.194917 1.081573 7 H 3.362811 3.281427 2.225034 1.078967 2.197779 8 H 3.242353 2.017764 1.085096 2.268835 3.275748 9 H 1.090903 2.067681 2.933139 3.067343 2.181469 10 Br 1.936389 2.790725 3.671623 3.759228 2.850024 6 7 8 9 10 6 H 0.000000 7 H 2.698200 0.000000 8 H 4.314892 2.734328 0.000000 9 H 2.727271 4.083715 3.871579 0.000000 10 Br 3.213596 4.716756 4.565005 2.504719 0.000000 Stoichiometry C4H4BrO(1+) Framework group C1[X(C4H4BrO)] Deg. of freedom 24 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 -0.304688 0.030015 0.698877 2 8 0 -1.075845 -1.136236 0.259088 3 6 0 -2.156452 -0.710751 -0.283484 4 6 0 -2.243517 0.703496 -0.351953 5 6 0 -1.125168 1.173287 0.252651 6 1 0 -0.832460 2.202702 0.408942 7 1 0 -3.054039 1.259316 -0.797248 8 1 0 -2.851922 -1.463050 -0.640976 9 1 0 -0.173210 -0.062104 1.777902 10 35 0 1.442781 -0.000664 -0.134796 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8589732 1.4566536 1.2995889 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 226 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 342 primitive gaussians, 226 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 389.5820532448 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 212 RedAO= T EigKep= 1.62D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126956/Gau-72935.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 -0.002233 -0.000192 0.001063 Ang= -0.28 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) = -2803.94188040 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0013 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 0.000245159 0.001757022 -0.001298355 2 8 -0.005026866 -0.004113312 -0.000606682 3 6 0.004102200 0.004441332 -0.001023367 4 6 0.001164526 -0.001689408 0.000657822 5 6 -0.000418165 -0.000275009 0.000923383 6 1 -0.000044219 0.000071722 0.000056073 7 1 0.000133942 -0.000128738 0.000000807 8 1 0.000143068 -0.000516847 0.000226334 9 1 -0.000161749 0.000131428 0.001085675 10 35 -0.000137896 0.000321811 -0.000021690 ------------------------------------------------------------------- Cartesian Forces: Max 0.005026866 RMS 0.001755613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004294316 RMS 0.000865853 Search for a local minimum. Step number 7 out of a maximum of 55 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 3 4 5 6 7 DE= 7.41D-05 DEPred=-1.18D-04 R=-6.30D-01 Trust test=-6.30D-01 RLast= 1.26D-01 DXMaxT set to 4.02D-01 ITU= -1 1 0 1 0 1 0 Eigenvalues --- 0.01051 0.01428 0.01710 0.02293 0.02630 Eigenvalues --- 0.04843 0.08635 0.10471 0.14103 0.15493 Eigenvalues --- 0.15870 0.16000 0.16055 0.16240 0.22346 Eigenvalues --- 0.27161 0.33162 0.34601 0.35331 0.35589 Eigenvalues --- 0.35891 0.39568 0.47498 0.52941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-2.80326681D-04. DidBck=T Rises=T En-DIIS coefs: 0.43960 0.56040 Iteration 1 RMS(Cart)= 0.01033030 RMS(Int)= 0.00015080 Iteration 2 RMS(Cart)= 0.00015666 RMS(Int)= 0.00002967 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76975 -0.00057 0.00535 -0.01016 -0.00480 2.76494 R2 2.78975 0.00040 0.00056 -0.00014 0.00041 2.79016 R3 2.06151 -0.00024 -0.00000 -0.00036 -0.00036 2.06114 R4 3.65924 0.00034 -0.00169 0.00240 0.00071 3.65996 R5 2.42234 0.00429 0.00373 0.00308 0.00682 2.42916 R6 2.68072 -0.00074 0.00363 -0.00564 -0.00201 2.67871 R7 2.05053 0.00026 0.00082 -0.00072 0.00010 2.05063 R8 2.56123 0.00052 0.00041 -0.00041 0.00000 2.56123 R9 2.03895 0.00013 -0.00032 0.00060 0.00028 2.03923 R10 2.04388 -0.00006 0.00008 -0.00018 -0.00009 2.04378 A1 1.80606 0.00012 -0.00184 0.00272 0.00090 1.80696 A2 1.86817 -0.00097 -0.00982 0.00532 -0.00452 1.86365 A3 1.91030 0.00007 -0.00038 0.00141 0.00105 1.91135 A4 2.01679 0.00016 0.00150 0.00011 0.00170 2.01849 A5 1.96459 0.00051 0.00475 -0.00439 0.00035 1.96493 A6 1.89203 0.00003 0.00430 -0.00409 0.00026 1.89229 A7 1.88223 -0.00087 0.00050 -0.00164 -0.00110 1.88113 A8 1.98568 0.00042 -0.00051 0.00194 0.00143 1.98711 A9 2.03715 -0.00013 0.00217 -0.00310 -0.00096 2.03618 A10 2.26003 -0.00026 -0.00153 0.00140 -0.00016 2.25987 A11 1.84771 -0.00073 -0.00078 -0.00112 -0.00188 1.84583 A12 2.18902 0.00036 0.00208 -0.00152 0.00057 2.18959 A13 2.24643 0.00037 -0.00132 0.00264 0.00132 2.24776 A14 1.90181 0.00113 0.00330 -0.00142 0.00189 1.90369 A15 2.14480 -0.00060 -0.00134 0.00027 -0.00106 2.14374 A16 2.23658 -0.00053 -0.00200 0.00115 -0.00083 2.23575 D1 -0.03936 0.00121 0.02836 0.00731 0.03562 -0.00374 D2 2.09878 0.00099 0.02454 0.01139 0.03587 2.13465 D3 -2.13735 0.00052 0.02402 0.01025 0.03422 -2.10313 D4 0.01505 -0.00048 -0.01432 -0.00246 -0.01681 -0.00176 D5 -3.12622 -0.00051 -0.00754 -0.00523 -0.01280 -3.13902 D6 -2.02093 0.00055 -0.00193 -0.01079 -0.01275 -2.03368 D7 1.12098 0.00052 0.00486 -0.01356 -0.00873 1.11225 D8 2.07562 -0.00007 -0.01354 -0.00131 -0.01486 2.06077 D9 -1.06564 -0.00010 -0.00676 -0.00409 -0.01084 -1.07648 D10 0.05073 -0.00147 -0.03313 -0.00960 -0.04275 0.00799 D11 -3.11555 -0.00017 -0.01220 -0.00037 -0.01265 -3.12820 D12 -0.04084 0.00116 0.02375 0.00798 0.03173 -0.00912 D13 3.10685 0.00089 0.01523 0.00701 0.02225 3.12909 D14 3.12933 -0.00035 -0.00045 -0.00262 -0.00311 3.12622 D15 -0.00617 -0.00062 -0.00897 -0.00359 -0.01259 -0.01876 D16 0.01212 -0.00028 -0.00340 -0.00263 -0.00607 0.00606 D17 -3.12982 -0.00024 -0.01064 0.00033 -0.01035 -3.14017 D18 -3.13584 0.00000 0.00547 -0.00163 0.00384 -3.13200 D19 0.00541 0.00004 -0.00176 0.00133 -0.00045 0.00496 Item Value Threshold Converged? Maximum Force 0.004294 0.000450 NO RMS Force 0.000866 0.000300 NO Maximum Displacement 0.042518 0.001800 NO RMS Displacement 0.010352 0.001200 NO Predicted change in Energy=-1.414323D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073250 -0.006695 0.083631 2 8 0 0.270177 0.009345 1.533374 3 6 0 1.535895 0.019997 1.757508 4 6 0 2.326397 0.023623 0.580884 5 6 0 1.449119 0.002330 -0.452018 6 1 0 1.665823 -0.003330 -1.511593 7 1 0 3.404934 0.043180 0.551453 8 1 0 1.846346 0.019630 2.797299 9 1 0 -0.516310 -0.895595 -0.144234 10 35 0 -0.942312 1.554226 -0.448560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.463145 0.000000 3 C 2.223040 1.285454 0.000000 4 C 2.307564 2.266160 1.417515 0.000000 5 C 1.476488 2.309055 2.211300 1.355344 0.000000 6 H 2.254116 3.349599 3.271765 2.194436 1.081523 7 H 3.364738 3.285120 2.224503 1.079116 2.198598 8 H 3.241691 2.020377 1.085148 2.267809 3.273553 9 H 1.090710 2.062000 2.943888 3.074368 2.182639 10 Br 1.936767 2.790134 3.655421 3.753259 2.850848 6 7 8 9 10 6 H 0.000000 7 H 2.698672 0.000000 8 H 4.312733 2.733784 0.000000 9 H 2.725346 4.091630 3.882319 0.000000 10 Br 3.218445 4.709759 4.546119 2.505138 0.000000 Stoichiometry C4H4BrO(1+) Framework group C1[X(C4H4BrO)] Deg. of freedom 24 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 -0.304173 0.031802 0.705145 2 8 0 -1.074697 -1.136192 0.277503 3 6 0 -2.142007 -0.712364 -0.300087 4 6 0 -2.241257 0.700580 -0.355652 5 6 0 -1.128924 1.172149 0.258589 6 1 0 -0.840866 2.202256 0.418569 7 1 0 -3.050602 1.253971 -0.806443 8 1 0 -2.830615 -1.467294 -0.665389 9 1 0 -0.167756 -0.058578 1.783509 10 35 0 1.439588 0.000177 -0.137093 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8117498 1.4612103 1.3053052 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 226 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 342 primitive gaussians, 226 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 389.7376070032 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 212 RedAO= T EigKep= 1.62D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126956/Gau-72935.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000554 0.000150 -0.000676 Ang= 0.10 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) = -2803.94201894 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0013 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 0.000280546 -0.000615925 -0.000991638 2 8 -0.001052829 0.000111881 0.000383738 3 6 0.001133937 -0.000513527 -0.000414454 4 6 0.000535497 0.000259876 0.000743728 5 6 -0.000602049 0.000127652 -0.000033940 6 1 -0.000019402 -0.000047993 -0.000027157 7 1 0.000001668 0.000066780 -0.000038022 8 1 0.000002028 0.000114955 0.000153610 9 1 -0.000137410 0.000137495 0.000331264 10 35 -0.000141987 0.000358805 -0.000107128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133937 RMS 0.000449900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001048884 RMS 0.000246402 Search for a local minimum. Step number 8 out of a maximum of 55 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 3 4 5 6 7 8 DE= -1.39D-04 DEPred=-1.41D-04 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 9.32D-02 DXNew= 6.7544D-01 2.7952D-01 Trust test= 9.80D-01 RLast= 9.32D-02 DXMaxT set to 4.02D-01 ITU= 1 -1 1 0 1 0 1 0 Eigenvalues --- 0.01012 0.01446 0.01736 0.02295 0.03445 Eigenvalues --- 0.05330 0.09050 0.10737 0.13825 0.15118 Eigenvalues --- 0.15988 0.16009 0.16102 0.16415 0.22559 Eigenvalues --- 0.27808 0.33098 0.34623 0.35324 0.35578 Eigenvalues --- 0.35878 0.37061 0.47767 0.53731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-1.37110923D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81942 0.03211 0.14846 Iteration 1 RMS(Cart)= 0.00225715 RMS(Int)= 0.00000569 Iteration 2 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76494 0.00045 0.00229 0.00115 0.00344 2.76838 R2 2.79016 -0.00012 0.00007 -0.00073 -0.00066 2.78950 R3 2.06114 -0.00011 0.00006 -0.00035 -0.00029 2.06086 R4 3.65996 0.00039 -0.00058 0.00257 0.00200 3.66195 R5 2.42916 0.00105 -0.00024 0.00247 0.00223 2.43139 R6 2.67871 -0.00032 0.00132 -0.00258 -0.00126 2.67746 R7 2.05063 0.00015 0.00020 0.00007 0.00027 2.05090 R8 2.56123 0.00069 0.00011 0.00092 0.00102 2.56225 R9 2.03923 0.00000 -0.00014 0.00022 0.00009 2.03932 R10 2.04378 0.00002 0.00004 0.00006 0.00010 2.04388 A1 1.80696 -0.00009 -0.00065 0.00001 -0.00063 1.80633 A2 1.86365 -0.00021 -0.00179 -0.00037 -0.00216 1.86149 A3 1.91135 0.00004 -0.00029 0.00027 -0.00002 1.91132 A4 2.01849 0.00039 0.00009 0.00293 0.00303 2.02151 A5 1.96493 -0.00014 0.00120 -0.00203 -0.00084 1.96410 A6 1.89229 -0.00001 0.00109 -0.00075 0.00035 1.89264 A7 1.88113 -0.00014 0.00033 -0.00142 -0.00107 1.88006 A8 1.98711 0.00007 -0.00039 0.00111 0.00073 1.98784 A9 2.03618 -0.00008 0.00075 -0.00172 -0.00097 2.03521 A10 2.25987 0.00001 -0.00038 0.00064 0.00026 2.26013 A11 1.84583 -0.00014 0.00013 -0.00034 -0.00021 1.84563 A12 2.18959 0.00011 0.00045 -0.00022 0.00023 2.18982 A13 2.24776 0.00003 -0.00059 0.00057 -0.00002 2.24774 A14 1.90369 0.00029 0.00053 0.00060 0.00113 1.90483 A15 2.14374 -0.00017 -0.00016 -0.00056 -0.00072 2.14301 A16 2.23575 -0.00012 -0.00038 -0.00005 -0.00043 2.23532 D1 -0.00374 -0.00010 0.00108 -0.00013 0.00095 -0.00279 D2 2.13465 0.00020 0.00002 0.00305 0.00307 2.13773 D3 -2.10313 0.00009 0.00018 0.00210 0.00228 -2.10084 D4 -0.00176 -0.00001 -0.00076 -0.00276 -0.00352 -0.00529 D5 -3.13902 0.00000 0.00031 -0.00104 -0.00073 -3.13974 D6 -2.03368 0.00011 0.00179 -0.00380 -0.00201 -2.03569 D7 1.11225 0.00012 0.00286 -0.00208 0.00079 1.11303 D8 2.06077 -0.00008 -0.00090 -0.00344 -0.00434 2.05643 D9 -1.07648 -0.00007 0.00017 -0.00172 -0.00155 -1.07803 D10 0.00799 0.00019 -0.00106 0.00297 0.00191 0.00990 D11 -3.12820 -0.00002 -0.00095 -0.00285 -0.00380 -3.13200 D12 -0.00912 -0.00020 0.00056 -0.00476 -0.00419 -0.01331 D13 3.12909 -0.00013 0.00002 -0.00295 -0.00293 3.12616 D14 3.12622 0.00005 0.00044 0.00197 0.00241 3.12863 D15 -0.01876 0.00011 -0.00010 0.00378 0.00368 -0.01508 D16 0.00606 0.00012 0.00019 0.00436 0.00456 0.01061 D17 -3.14017 0.00010 -0.00095 0.00252 0.00157 -3.13860 D18 -3.13200 0.00005 0.00076 0.00248 0.00324 -3.12877 D19 0.00496 0.00003 -0.00039 0.00063 0.00025 0.00521 Item Value Threshold Converged? Maximum Force 0.001049 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.008310 0.001800 NO RMS Displacement 0.002257 0.001200 NO Predicted change in Energy=-6.817979D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072796 -0.007657 0.082452 2 8 0 0.269594 0.007051 1.534065 3 6 0 1.536657 0.017623 1.757380 4 6 0 2.326666 0.024903 0.581244 5 6 0 1.448826 0.000667 -0.451827 6 1 0 1.665726 -0.004968 -1.511415 7 1 0 3.405179 0.047578 0.551493 8 1 0 1.846956 0.019987 2.797362 9 1 0 -0.519281 -0.895127 -0.143737 10 35 0 -0.939801 1.556654 -0.449274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.464966 0.000000 3 C 2.224615 1.286635 0.000000 4 C 2.308632 2.267098 1.416851 0.000000 5 C 1.476137 2.309631 2.211017 1.355885 0.000000 6 H 2.253408 3.350265 3.271421 2.194756 1.081576 7 H 3.365684 3.286181 2.224059 1.079162 2.199129 8 H 3.243322 2.020930 1.085289 2.267449 3.273546 9 H 1.090559 2.061860 2.945206 3.077575 2.184218 10 Br 1.937823 2.792407 3.656608 3.752071 2.850726 6 7 8 9 10 6 H 0.000000 7 H 2.698897 0.000000 8 H 4.312659 2.733633 0.000000 9 H 2.727120 4.095537 3.884144 0.000000 10 Br 3.218008 4.707196 4.546208 2.506276 0.000000 Stoichiometry C4H4BrO(1+) Framework group C1[X(C4H4BrO)] Deg. of freedom 24 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 -0.304071 0.030928 0.707164 2 8 0 -1.076433 -1.137464 0.277700 3 6 0 -2.143478 -0.710495 -0.300697 4 6 0 -2.239606 0.701955 -0.357358 5 6 0 -1.128427 1.171526 0.261681 6 1 0 -0.839820 2.201256 0.423443 7 1 0 -3.046376 1.256978 -0.810858 8 1 0 -2.830998 -1.464529 -0.670291 9 1 0 -0.167022 -0.063898 1.784914 10 35 0 1.439691 0.000184 -0.137530 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8006870 1.4606273 1.3051466 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 226 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 342 primitive gaussians, 226 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 389.6071164488 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 212 RedAO= T EigKep= 1.62D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126956/Gau-72935.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000643 0.000031 0.000204 Ang= -0.08 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) = -2803.94202471 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0013 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 0.000197530 -0.000588415 0.000028825 2 8 0.000065202 0.000096792 -0.000179969 3 6 -0.000190055 0.000239498 -0.000078950 4 6 0.000217354 -0.000101526 0.000196700 5 6 -0.000265843 0.000396275 -0.000070794 6 1 0.000009189 -0.000033502 -0.000005860 7 1 -0.000035203 -0.000017362 -0.000057244 8 1 0.000009252 -0.000133312 0.000047600 9 1 -0.000099543 0.000115513 0.000108886 10 35 0.000092118 0.000026039 0.000010807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588415 RMS 0.000176194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222918 RMS 0.000085720 Search for a local minimum. Step number 9 out of a maximum of 55 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 3 4 5 6 7 8 9 DE= -5.77D-06 DEPred=-6.82D-06 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 6.7544D-01 4.1957D-02 Trust test= 8.47D-01 RLast= 1.40D-02 DXMaxT set to 4.02D-01 ITU= 1 1 -1 1 0 1 0 1 0 Eigenvalues --- 0.01142 0.01461 0.01792 0.02294 0.03724 Eigenvalues --- 0.05482 0.07825 0.10221 0.12583 0.15528 Eigenvalues --- 0.15989 0.16029 0.16253 0.18438 0.22605 Eigenvalues --- 0.27027 0.32661 0.34515 0.35377 0.35592 Eigenvalues --- 0.35917 0.38391 0.50129 0.52828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-3.78370610D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78398 0.32268 -0.03084 -0.07582 Iteration 1 RMS(Cart)= 0.00114822 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76838 -0.00019 -0.00198 0.00182 -0.00017 2.76822 R2 2.78950 -0.00014 0.00011 -0.00071 -0.00060 2.78889 R3 2.06086 -0.00006 0.00002 -0.00028 -0.00026 2.06060 R4 3.66195 -0.00003 -0.00013 0.00100 0.00087 3.66282 R5 2.43139 -0.00011 -0.00026 0.00066 0.00040 2.43179 R6 2.67746 0.00001 -0.00043 -0.00017 -0.00060 2.67686 R7 2.05090 0.00005 -0.00016 0.00034 0.00018 2.05108 R8 2.56225 0.00016 -0.00028 0.00098 0.00070 2.56295 R9 2.03932 -0.00003 0.00006 -0.00011 -0.00006 2.03926 R10 2.04388 0.00001 -0.00004 0.00009 0.00005 2.04393 A1 1.80633 0.00005 0.00048 -0.00042 0.00005 1.80638 A2 1.86149 -0.00005 0.00131 -0.00141 -0.00010 1.86139 A3 1.91132 -0.00005 0.00017 -0.00076 -0.00059 1.91073 A4 2.02151 0.00022 -0.00068 0.00360 0.00292 2.02444 A5 1.96410 -0.00019 -0.00042 -0.00164 -0.00207 1.96203 A6 1.89264 0.00002 -0.00063 0.00037 -0.00026 1.89238 A7 1.88006 0.00005 0.00005 -0.00012 -0.00008 1.87998 A8 1.98784 0.00000 0.00006 0.00009 0.00014 1.98799 A9 2.03521 -0.00001 -0.00019 -0.00022 -0.00041 2.03480 A10 2.26013 0.00000 0.00013 0.00013 0.00026 2.26039 A11 1.84563 -0.00008 -0.00005 -0.00019 -0.00025 1.84538 A12 2.18982 0.00010 -0.00027 0.00067 0.00040 2.19022 A13 2.24774 -0.00002 0.00032 -0.00047 -0.00015 2.24759 A14 1.90483 -0.00002 -0.00049 0.00063 0.00014 1.90497 A15 2.14301 0.00002 0.00022 -0.00034 -0.00011 2.14290 A16 2.23532 0.00000 0.00027 -0.00029 -0.00001 2.23531 D1 -0.00279 -0.00012 -0.00024 -0.00161 -0.00185 -0.00464 D2 2.13773 0.00014 -0.00016 0.00164 0.00149 2.13921 D3 -2.10084 0.00010 -0.00009 0.00091 0.00082 -2.10002 D4 -0.00529 0.00013 0.00090 0.00133 0.00223 -0.00305 D5 -3.13974 0.00005 -0.00019 -0.00012 -0.00031 -3.14005 D6 -2.03569 0.00005 -0.00066 0.00150 0.00083 -2.03486 D7 1.11303 -0.00003 -0.00176 0.00005 -0.00171 1.11132 D8 2.05643 0.00000 0.00119 -0.00064 0.00054 2.05697 D9 -1.07803 -0.00008 0.00009 -0.00210 -0.00201 -1.08004 D10 0.00990 0.00007 -0.00049 0.00138 0.00089 0.01078 D11 -3.13200 0.00012 0.00112 0.00383 0.00495 -3.12704 D12 -0.01331 0.00002 0.00108 -0.00051 0.00057 -0.01274 D13 3.12616 0.00001 0.00095 0.00002 0.00097 3.12713 D14 3.12863 -0.00005 -0.00079 -0.00335 -0.00414 3.12448 D15 -0.01508 -0.00006 -0.00092 -0.00282 -0.00375 -0.01883 D16 0.01061 -0.00009 -0.00117 -0.00059 -0.00176 0.00885 D17 -3.13860 -0.00001 -0.00000 0.00096 0.00095 -3.13764 D18 -3.12877 -0.00008 -0.00103 -0.00115 -0.00218 -3.13094 D19 0.00521 0.00000 0.00014 0.00040 0.00054 0.00575 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.004425 0.001800 NO RMS Displacement 0.001148 0.001200 YES Predicted change in Energy=-1.890809D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072905 -0.008705 0.082416 2 8 0 0.269605 0.007835 1.533934 3 6 0 1.536883 0.018769 1.757242 4 6 0 2.326843 0.025773 0.581454 5 6 0 1.448613 0.001689 -0.451777 6 1 0 1.665397 -0.004884 -1.511409 7 1 0 3.405330 0.047818 0.551393 8 1 0 1.846848 0.017646 2.797425 9 1 0 -0.520332 -0.895582 -0.142396 10 35 0 -0.938773 1.556352 -0.450539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.464878 0.000000 3 C 2.224641 1.286848 0.000000 4 C 2.308779 2.267105 1.416533 0.000000 5 C 1.475819 2.309360 2.210848 1.356256 0.000000 6 H 2.253070 3.350001 3.271262 2.195113 1.081600 7 H 3.365738 3.286298 2.223964 1.079131 2.199367 8 H 3.243276 2.020940 1.085385 2.267375 3.273554 9 H 1.090423 2.061612 2.945640 3.078840 2.185762 10 Br 1.938282 2.792171 3.656136 3.751257 2.848964 6 7 8 9 10 6 H 0.000000 7 H 2.699128 0.000000 8 H 4.312712 2.733942 0.000000 9 H 2.728544 4.096605 3.883307 0.000000 10 Br 3.216303 4.706461 4.547150 2.506397 0.000000 Stoichiometry C4H4BrO(1+) Framework group C1[X(C4H4BrO)] Deg. of freedom 24 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 -0.304341 0.030013 0.708277 2 8 0 -1.076547 -1.137628 0.276792 3 6 0 -2.143465 -0.709570 -0.301508 4 6 0 -2.238988 0.702642 -0.357168 5 6 0 -1.126930 1.171134 0.261922 6 1 0 -0.837986 2.200576 0.425078 7 1 0 -3.045672 1.258668 -0.809517 8 1 0 -2.833003 -1.463323 -0.668187 9 1 0 -0.166510 -0.067271 1.785570 10 35 0 1.439368 0.000202 -0.137612 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8001817 1.4611330 1.3056493 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 226 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 342 primitive gaussians, 226 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 389.6345592177 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 212 RedAO= T EigKep= 1.62D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126956/Gau-72935.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000380 -0.000021 0.000110 Ang= -0.05 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) = -2803.94202610 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0013 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 0.000084673 0.000008441 0.000219999 2 8 0.000201016 0.000004754 -0.000147518 3 6 -0.000381929 -0.000186576 0.000148672 4 6 0.000026031 0.000031646 -0.000149432 5 6 0.000007120 -0.000040924 -0.000013422 6 1 0.000022643 0.000012340 0.000013896 7 1 -0.000021643 0.000048763 -0.000048514 8 1 0.000016281 0.000092277 -0.000027498 9 1 0.000003459 0.000021878 0.000010251 10 35 0.000042348 0.000007400 -0.000006434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381929 RMS 0.000110244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247461 RMS 0.000065240 Search for a local minimum. Step number 10 out of a maximum of 55 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 3 4 5 6 7 8 9 10 DE= -1.39D-06 DEPred=-1.89D-06 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 6.7544D-01 3.0333D-02 Trust test= 7.36D-01 RLast= 1.01D-02 DXMaxT set to 4.02D-01 ITU= 1 1 1 -1 1 0 1 0 1 0 Eigenvalues --- 0.01039 0.01604 0.02000 0.02263 0.04418 Eigenvalues --- 0.05318 0.07043 0.10138 0.12214 0.15492 Eigenvalues --- 0.15938 0.16036 0.16249 0.18765 0.22610 Eigenvalues --- 0.27125 0.32227 0.34489 0.35374 0.35600 Eigenvalues --- 0.35931 0.40077 0.48281 0.56164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-1.30132892D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77966 0.44607 -0.12167 -0.03923 -0.06483 Iteration 1 RMS(Cart)= 0.00091652 RMS(Int)= 0.00000349 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76822 -0.00016 -0.00031 -0.00088 -0.00119 2.76703 R2 2.78889 -0.00005 -0.00004 -0.00007 -0.00010 2.78879 R3 2.06060 -0.00002 -0.00005 -0.00004 -0.00008 2.06052 R4 3.66282 -0.00001 0.00053 -0.00026 0.00027 3.66309 R5 2.43179 -0.00025 0.00069 -0.00094 -0.00025 2.43154 R6 2.67686 0.00017 -0.00078 0.00089 0.00011 2.67697 R7 2.05108 -0.00002 -0.00006 0.00005 -0.00002 2.05106 R8 2.56295 -0.00012 0.00003 -0.00003 0.00000 2.56296 R9 2.03926 -0.00002 0.00010 -0.00014 -0.00004 2.03922 R10 2.04393 -0.00001 -0.00001 -0.00002 -0.00002 2.04390 A1 1.80638 0.00008 0.00015 0.00017 0.00031 1.80670 A2 1.86139 -0.00003 0.00020 0.00002 0.00022 1.86162 A3 1.91073 -0.00000 0.00028 -0.00033 -0.00005 1.91068 A4 2.02444 0.00001 0.00004 0.00047 0.00051 2.02495 A5 1.96203 -0.00008 -0.00025 -0.00056 -0.00081 1.96122 A6 1.89238 0.00003 -0.00034 0.00020 -0.00014 1.89224 A7 1.87998 0.00002 -0.00040 0.00055 0.00014 1.88012 A8 1.98799 -0.00002 0.00034 -0.00041 -0.00008 1.98790 A9 2.03480 0.00004 -0.00048 0.00056 0.00008 2.03488 A10 2.26039 -0.00001 0.00016 -0.00014 0.00001 2.26040 A11 1.84538 -0.00001 -0.00010 -0.00002 -0.00013 1.84525 A12 2.19022 0.00006 -0.00022 0.00045 0.00023 2.19045 A13 2.24759 -0.00004 0.00032 -0.00043 -0.00011 2.24748 A14 1.90497 -0.00007 0.00004 -0.00028 -0.00025 1.90472 A15 2.14290 0.00006 -0.00009 0.00028 0.00019 2.14309 A16 2.23531 0.00001 0.00005 0.00000 0.00005 2.23536 D1 -0.00464 -0.00001 0.00105 -0.00030 0.00075 -0.00389 D2 2.13921 0.00003 0.00126 0.00034 0.00160 2.14081 D3 -2.10002 0.00005 0.00112 0.00042 0.00154 -2.09849 D4 -0.00305 -0.00002 -0.00138 0.00034 -0.00104 -0.00409 D5 -3.14005 0.00002 -0.00056 0.00060 0.00004 -3.14001 D6 -2.03486 -0.00004 -0.00174 -0.00004 -0.00178 -2.03665 D7 1.11132 -0.00000 -0.00092 0.00021 -0.00070 1.11062 D8 2.05697 -0.00002 -0.00108 -0.00022 -0.00131 2.05566 D9 -1.08004 0.00002 -0.00025 0.00003 -0.00022 -1.08026 D10 0.01078 0.00003 -0.00038 0.00016 -0.00022 0.01056 D11 -3.12704 -0.00006 -0.00185 -0.00015 -0.00201 -3.12905 D12 -0.01274 -0.00004 -0.00052 0.00006 -0.00046 -0.01320 D13 3.12713 -0.00006 -0.00032 -0.00064 -0.00096 3.12617 D14 3.12448 0.00006 0.00119 0.00043 0.00162 3.12610 D15 -0.01883 0.00004 0.00138 -0.00027 0.00111 -0.01772 D16 0.00885 0.00003 0.00118 -0.00026 0.00092 0.00977 D17 -3.13764 -0.00000 0.00030 -0.00053 -0.00023 -3.13788 D18 -3.13094 0.00005 0.00098 0.00047 0.00145 -3.12949 D19 0.00575 0.00001 0.00009 0.00020 0.00029 0.00604 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.003108 0.001800 NO RMS Displacement 0.000917 0.001200 YES Predicted change in Energy=-6.172045D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073027 -0.009293 0.082716 2 8 0 0.269574 0.006669 1.533628 3 6 0 1.536673 0.018157 1.757150 4 6 0 2.326780 0.025834 0.581395 5 6 0 1.448545 0.000985 -0.451816 6 1 0 1.665245 -0.005215 -1.511455 7 1 0 3.405212 0.049246 0.551188 8 1 0 1.846506 0.018660 2.797365 9 1 0 -0.521115 -0.895388 -0.142580 10 35 0 -0.937128 1.557058 -0.449849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.464250 0.000000 3 C 2.224127 1.286714 0.000000 4 C 2.308532 2.266983 1.416591 0.000000 5 C 1.475764 2.309110 2.210790 1.356259 0.000000 6 H 2.253121 3.349711 3.271216 2.195134 1.081588 7 H 3.365465 3.286217 2.224129 1.079109 2.199294 8 H 3.242734 2.020863 1.085376 2.267430 3.273508 9 H 1.090380 2.061206 2.945850 3.079497 2.186018 10 Br 1.938426 2.791776 3.654963 3.749828 2.848299 6 7 8 9 10 6 H 0.000000 7 H 2.699065 0.000000 8 H 4.312696 2.734193 0.000000 9 H 2.728809 4.097523 3.883862 0.000000 10 Br 3.215595 4.704412 4.545292 2.506386 0.000000 Stoichiometry C4H4BrO(1+) Framework group C1[X(C4H4BrO)] Deg. of freedom 24 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 -0.304559 0.029425 0.708984 2 8 0 -1.076509 -1.137517 0.277278 3 6 0 -2.142757 -0.709398 -0.301913 4 6 0 -2.237942 0.702891 -0.357690 5 6 0 -1.126561 1.171006 0.262904 6 1 0 -0.837381 2.200320 0.426367 7 1 0 -3.043574 1.259279 -0.811413 8 1 0 -2.831297 -1.463026 -0.670692 9 1 0 -0.166076 -0.068349 1.786106 10 35 0 1.438895 0.000239 -0.137780 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7969343 1.4619282 1.3064519 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 226 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 342 primitive gaussians, 226 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 389.6873884073 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 212 RedAO= T EigKep= 1.62D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126956/Gau-72935.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000142 0.000019 0.000025 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) = -2803.94202671 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0013 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 -0.000014349 -0.000074495 0.000012107 2 8 0.000074171 0.000016002 0.000017401 3 6 -0.000142210 -0.000002368 0.000159968 4 6 0.000004412 -0.000012716 -0.000121803 5 6 0.000032758 0.000024412 0.000001971 6 1 0.000016877 0.000003641 0.000009332 7 1 -0.000007340 0.000013631 -0.000026895 8 1 0.000016601 0.000003547 -0.000024495 9 1 0.000001324 0.000007229 -0.000015949 10 35 0.000017756 0.000021116 -0.000011637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159968 RMS 0.000050962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125741 RMS 0.000029511 Search for a local minimum. Step number 11 out of a maximum of 55 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 3 4 5 6 7 8 9 10 11 DE= -6.11D-07 DEPred=-6.17D-07 R= 9.89D-01 Trust test= 9.89D-01 RLast= 5.20D-03 DXMaxT set to 4.02D-01 ITU= 0 1 1 1 -1 1 0 1 0 1 0 Eigenvalues --- 0.01038 0.01620 0.02039 0.02246 0.04614 Eigenvalues --- 0.05230 0.06910 0.10387 0.12750 0.15575 Eigenvalues --- 0.15706 0.16021 0.16364 0.20080 0.22653 Eigenvalues --- 0.28963 0.33425 0.34584 0.35417 0.35581 Eigenvalues --- 0.35941 0.37996 0.49431 0.54752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-1.96910796D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45907 -0.31650 -0.14349 -0.01401 0.00270 RFO-DIIS coefs: 0.01222 Iteration 1 RMS(Cart)= 0.00046740 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76703 0.00004 -0.00038 0.00048 0.00009 2.76712 R2 2.78879 -0.00000 -0.00013 0.00008 -0.00005 2.78874 R3 2.06052 -0.00000 -0.00007 0.00002 -0.00005 2.06047 R4 3.66309 0.00001 0.00020 0.00005 0.00025 3.66335 R5 2.43154 -0.00006 -0.00008 -0.00004 -0.00012 2.43142 R6 2.67697 0.00013 0.00007 0.00022 0.00029 2.67726 R7 2.05106 -0.00002 0.00003 -0.00009 -0.00005 2.05101 R8 2.56296 -0.00007 0.00011 -0.00021 -0.00010 2.56286 R9 2.03922 -0.00001 -0.00004 0.00002 -0.00002 2.03920 R10 2.04390 -0.00001 -0.00000 -0.00002 -0.00002 2.04388 A1 1.80670 0.00002 0.00010 -0.00004 0.00006 1.80676 A2 1.86162 0.00001 -0.00006 0.00032 0.00026 1.86188 A3 1.91068 0.00000 -0.00013 0.00001 -0.00012 1.91056 A4 2.02495 0.00000 0.00066 -0.00019 0.00047 2.02542 A5 1.96122 -0.00005 -0.00057 -0.00015 -0.00072 1.96051 A6 1.89224 0.00002 -0.00001 0.00008 0.00007 1.89232 A7 1.88012 0.00001 0.00008 -0.00007 0.00001 1.88013 A8 1.98790 -0.00004 -0.00005 -0.00003 -0.00008 1.98782 A9 2.03488 0.00004 0.00004 0.00015 0.00019 2.03507 A10 2.26040 -0.00001 0.00001 -0.00012 -0.00011 2.26030 A11 1.84525 0.00002 -0.00008 0.00013 0.00005 1.84530 A12 2.19045 0.00002 0.00020 0.00002 0.00022 2.19067 A13 2.24748 -0.00004 -0.00012 -0.00014 -0.00026 2.24721 A14 1.90472 -0.00001 -0.00005 0.00002 -0.00003 1.90469 A15 2.14309 0.00002 0.00006 0.00010 0.00015 2.14324 A16 2.23536 -0.00001 -0.00001 -0.00012 -0.00013 2.23524 D1 -0.00389 -0.00001 0.00016 -0.00002 0.00015 -0.00375 D2 2.14081 0.00000 0.00094 -0.00010 0.00084 2.14165 D3 -2.09849 0.00004 0.00083 0.00017 0.00101 -2.09748 D4 -0.00409 0.00001 -0.00022 0.00002 -0.00019 -0.00429 D5 -3.14001 0.00001 0.00000 0.00013 0.00013 -3.13988 D6 -2.03665 -0.00002 -0.00055 -0.00024 -0.00079 -2.03744 D7 1.11062 -0.00001 -0.00033 -0.00014 -0.00047 1.11015 D8 2.05566 -0.00000 -0.00059 -0.00006 -0.00065 2.05501 D9 -1.08026 0.00000 -0.00037 0.00004 -0.00033 -1.08059 D10 0.01056 0.00001 -0.00006 0.00000 -0.00006 0.01051 D11 -3.12905 0.00000 -0.00029 0.00007 -0.00022 -3.12927 D12 -0.01320 -0.00000 -0.00008 0.00001 -0.00007 -0.01327 D13 3.12617 -0.00001 -0.00030 -0.00009 -0.00039 3.12578 D14 3.12610 0.00001 0.00019 -0.00007 0.00012 3.12622 D15 -0.01772 -0.00000 -0.00004 -0.00017 -0.00021 -0.01792 D16 0.00977 -0.00001 0.00018 -0.00002 0.00016 0.00994 D17 -3.13788 -0.00001 -0.00005 -0.00013 -0.00018 -3.13806 D18 -3.12949 0.00000 0.00041 0.00009 0.00050 -3.12899 D19 0.00604 0.00000 0.00018 -0.00002 0.00016 0.00620 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001900 0.001800 NO RMS Displacement 0.000467 0.001200 YES Predicted change in Energy=-9.831038D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072988 -0.009753 0.082784 2 8 0 0.269516 0.006223 1.533747 3 6 0 1.536544 0.018070 1.757289 4 6 0 2.326665 0.025938 0.581357 5 6 0 1.448459 0.000727 -0.451799 6 1 0 1.665273 -0.005311 -1.511403 7 1 0 3.405064 0.049995 0.550849 8 1 0 1.846541 0.018845 2.797426 9 1 0 -0.521608 -0.895455 -0.142725 10 35 0 -0.936123 1.557435 -0.449783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.464299 0.000000 3 C 2.224127 1.286652 0.000000 4 C 2.308443 2.267002 1.416746 0.000000 5 C 1.475740 2.309184 2.210912 1.356206 0.000000 6 H 2.253181 3.349807 3.271310 2.195008 1.081575 7 H 3.365321 3.286285 2.224384 1.079099 2.199099 8 H 3.242776 2.020904 1.085350 2.267495 3.273570 9 H 1.090352 2.061422 2.946282 3.079923 2.186283 10 Br 1.938559 2.791812 3.654435 3.748935 2.847731 6 7 8 9 10 6 H 0.000000 7 H 2.698669 0.000000 8 H 4.312708 2.734424 0.000000 9 H 2.729118 4.098009 3.884401 0.000000 10 Br 3.215039 4.703142 4.544760 2.506547 0.000000 Stoichiometry C4H4BrO(1+) Framework group C1[X(C4H4BrO)] Deg. of freedom 24 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 -0.304629 0.029073 0.709590 2 8 0 -1.076715 -1.137656 0.277386 3 6 0 -2.142502 -0.709222 -0.302282 4 6 0 -2.237212 0.703261 -0.357885 5 6 0 -1.126111 1.170957 0.263412 6 1 0 -0.836781 2.200197 0.426996 7 1 0 -3.042144 1.260178 -0.812178 8 1 0 -2.831071 -1.462466 -0.671711 9 1 0 -0.165828 -0.069021 1.786613 10 35 0 1.438636 0.000227 -0.137880 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7939525 1.4623489 1.3068520 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 226 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 342 primitive gaussians, 226 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 389.7024322301 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 212 RedAO= T EigKep= 1.62D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126956/Gau-72935.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000121 0.000008 0.000049 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) = -2803.94202683 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0013 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 -0.000032356 -0.000014008 -0.000004498 2 8 0.000025285 -0.000001199 -0.000013971 3 6 -0.000019950 0.000007486 0.000038401 4 6 -0.000009356 -0.000005137 -0.000032594 5 6 0.000018227 0.000010545 0.000018644 6 1 0.000002883 -0.000001326 -0.000000136 7 1 0.000000433 0.000002049 0.000001936 8 1 0.000007295 -0.000000784 -0.000002654 9 1 0.000003591 0.000000812 -0.000003085 10 35 0.000003949 0.000001562 -0.000002042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038401 RMS 0.000014282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017221 RMS 0.000006699 Search for a local minimum. Step number 12 out of a maximum of 55 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 3 4 5 6 7 8 9 10 11 12 DE= -1.15D-07 DEPred=-9.83D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.24D-03 DXMaxT set to 4.02D-01 ITU= 0 0 1 1 1 -1 1 0 1 0 1 0 Eigenvalues --- 0.01006 0.01622 0.02040 0.02224 0.04692 Eigenvalues --- 0.05295 0.06752 0.10334 0.12654 0.15062 Eigenvalues --- 0.15804 0.16014 0.16210 0.20247 0.23024 Eigenvalues --- 0.27679 0.33943 0.34550 0.35444 0.35605 Eigenvalues --- 0.35943 0.36640 0.49730 0.54719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-8.11758901D-09. 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 7 DidBck=F Rises=F RFO-DIIS coefs: 1.16464 -0.17153 0.00689 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007220 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76712 0.00001 0.00002 -0.00001 0.00001 2.76714 R2 2.78874 0.00001 -0.00001 0.00003 0.00002 2.78877 R3 2.06047 -0.00000 -0.00001 -0.00001 -0.00001 2.06045 R4 3.66335 0.00000 0.00004 -0.00001 0.00003 3.66337 R5 2.43142 -0.00001 -0.00002 -0.00002 -0.00004 2.43138 R6 2.67726 0.00002 0.00005 0.00000 0.00005 2.67731 R7 2.05101 -0.00000 -0.00001 0.00001 -0.00000 2.05101 R8 2.56286 -0.00002 -0.00002 -0.00003 -0.00004 2.56282 R9 2.03920 0.00000 -0.00000 0.00000 0.00000 2.03920 R10 2.04388 0.00000 -0.00000 0.00000 0.00000 2.04388 A1 1.80676 -0.00001 0.00001 -0.00007 -0.00007 1.80669 A2 1.86188 0.00001 0.00004 0.00002 0.00006 1.86194 A3 1.91056 0.00001 -0.00002 0.00001 -0.00001 1.91055 A4 2.02542 0.00000 0.00007 -0.00001 0.00007 2.02548 A5 1.96051 -0.00001 -0.00011 0.00000 -0.00011 1.96040 A6 1.89232 0.00000 0.00001 0.00004 0.00005 1.89237 A7 1.88013 0.00002 0.00000 0.00008 0.00008 1.88021 A8 1.98782 -0.00002 -0.00001 -0.00005 -0.00006 1.98776 A9 2.03507 0.00002 0.00003 0.00007 0.00010 2.03517 A10 2.26030 -0.00000 -0.00002 -0.00002 -0.00004 2.26026 A11 1.84530 0.00001 0.00001 0.00000 0.00001 1.84531 A12 2.19067 -0.00000 0.00003 -0.00003 0.00000 2.19067 A13 2.24721 -0.00000 -0.00004 0.00003 -0.00001 2.24720 A14 1.90469 0.00001 -0.00000 0.00004 0.00003 1.90472 A15 2.14324 -0.00000 0.00002 -0.00002 0.00001 2.14325 A16 2.23524 -0.00001 -0.00002 -0.00002 -0.00004 2.23520 D1 -0.00375 -0.00000 0.00002 0.00002 0.00004 -0.00371 D2 2.14165 -0.00000 0.00013 -0.00001 0.00011 2.14177 D3 -2.09748 0.00001 0.00016 0.00005 0.00021 -2.09728 D4 -0.00429 0.00000 -0.00002 0.00002 -0.00001 -0.00429 D5 -3.13988 0.00000 0.00002 -0.00005 -0.00003 -3.13991 D6 -2.03744 0.00000 -0.00012 0.00005 -0.00007 -2.03751 D7 1.11015 -0.00000 -0.00007 -0.00002 -0.00009 1.11006 D8 2.05501 -0.00000 -0.00010 -0.00001 -0.00011 2.05490 D9 -1.08059 -0.00000 -0.00005 -0.00008 -0.00013 -1.08072 D10 0.01051 -0.00000 -0.00001 -0.00005 -0.00006 0.01045 D11 -3.12927 0.00000 -0.00002 -0.00002 -0.00004 -3.12931 D12 -0.01327 0.00000 -0.00001 0.00006 0.00006 -0.01321 D13 3.12578 0.00000 -0.00006 0.00005 -0.00001 3.12577 D14 3.12622 0.00000 0.00001 0.00003 0.00004 3.12625 D15 -0.01792 -0.00000 -0.00004 0.00001 -0.00003 -0.01795 D16 0.00994 -0.00000 0.00002 -0.00005 -0.00002 0.00991 D17 -3.13806 -0.00000 -0.00003 0.00002 -0.00000 -3.13806 D18 -3.12899 -0.00000 0.00007 -0.00003 0.00004 -3.12895 D19 0.00620 0.00000 0.00002 0.00004 0.00006 0.00626 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000248 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-5.509361D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4643 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4757 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0904 -DE/DX = 0.0 ! ! R4 R(1,10) 1.9386 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2867 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4167 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0853 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3562 -DE/DX = 0.0 ! ! R9 R(4,7) 1.0791 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0816 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.5195 -DE/DX = 0.0 ! ! A2 A(2,1,9) 106.6779 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.467 -DE/DX = 0.0 ! ! A4 A(5,1,9) 116.0478 -DE/DX = 0.0 ! ! A5 A(5,1,10) 112.3287 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.4217 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.7235 -DE/DX = 0.0 ! ! A8 A(2,3,4) 113.8935 -DE/DX = 0.0 ! ! A9 A(2,3,8) 116.6008 -DE/DX = 0.0 ! ! A10 A(4,3,8) 129.5055 -DE/DX = 0.0 ! ! A11 A(3,4,5) 105.728 -DE/DX = 0.0 ! ! A12 A(3,4,7) 125.516 -DE/DX = 0.0 ! ! A13 A(5,4,7) 128.7559 -DE/DX = 0.0 ! ! A14 A(1,5,4) 109.1305 -DE/DX = 0.0 ! ! A15 A(1,5,6) 122.7988 -DE/DX = 0.0 ! ! A16 A(4,5,6) 128.0697 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.2147 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 122.7077 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -120.1769 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) -0.2455 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -179.902 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) -116.7366 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 63.607 -DE/DX = 0.0 ! ! D8 D(10,1,5,4) 117.7433 -DE/DX = 0.0 ! ! D9 D(10,1,5,6) -61.9132 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 0.602 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -179.2938 -DE/DX = 0.0 ! ! D12 D(2,3,4,5) -0.7602 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) 179.0938 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 179.1191 -DE/DX = 0.0 ! ! D15 D(8,3,4,7) -1.027 -DE/DX = 0.0 ! ! D16 D(3,4,5,1) 0.5694 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -179.7974 -DE/DX = 0.0 ! ! D18 D(7,4,5,1) -179.2781 -DE/DX = 0.0 ! ! D19 D(7,4,5,6) 0.355 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072988 -0.009753 0.082784 2 8 0 0.269516 0.006223 1.533747 3 6 0 1.536544 0.018070 1.757289 4 6 0 2.326665 0.025938 0.581357 5 6 0 1.448459 0.000727 -0.451799 6 1 0 1.665273 -0.005311 -1.511403 7 1 0 3.405064 0.049995 0.550849 8 1 0 1.846541 0.018845 2.797426 9 1 0 -0.521608 -0.895455 -0.142725 10 35 0 -0.936123 1.557435 -0.449783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.464299 0.000000 3 C 2.224127 1.286652 0.000000 4 C 2.308443 2.267002 1.416746 0.000000 5 C 1.475740 2.309184 2.210912 1.356206 0.000000 6 H 2.253181 3.349807 3.271310 2.195008 1.081575 7 H 3.365321 3.286285 2.224384 1.079099 2.199099 8 H 3.242776 2.020904 1.085350 2.267495 3.273570 9 H 1.090352 2.061422 2.946282 3.079923 2.186283 10 Br 1.938559 2.791812 3.654435 3.748935 2.847731 6 7 8 9 10 6 H 0.000000 7 H 2.698669 0.000000 8 H 4.312708 2.734424 0.000000 9 H 2.729118 4.098009 3.884401 0.000000 10 Br 3.215039 4.703142 4.544760 2.506547 0.000000 Stoichiometry C4H4BrO(1+) Framework group C1[X(C4H4BrO)] Deg. of freedom 24 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 -0.304629 0.029073 0.709590 2 8 0 -1.076715 -1.137656 0.277386 3 6 0 -2.142502 -0.709222 -0.302282 4 6 0 -2.237212 0.703261 -0.357885 5 6 0 -1.126111 1.170957 0.263412 6 1 0 -0.836781 2.200197 0.426996 7 1 0 -3.042144 1.260178 -0.812178 8 1 0 -2.831071 -1.462466 -0.671711 9 1 0 -0.165828 -0.069021 1.786613 10 35 0 1.438636 0.000227 -0.137880 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7939525 1.4623489 1.3068520 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.01253 -62.66636 -56.48712 -56.48191 -56.48175 Alpha occ. eigenvalues -- -19.44416 -10.52000 -10.50845 -10.44889 -10.42010 Alpha occ. eigenvalues -- -8.88467 -6.71846 -6.70182 -6.70132 -2.82811 Alpha occ. eigenvalues -- -2.82353 -2.82314 -2.80993 -2.80993 -1.37322 Alpha occ. eigenvalues -- -1.06892 -1.02984 -0.94331 -0.84590 -0.82563 Alpha occ. eigenvalues -- -0.78257 -0.72652 -0.68670 -0.66261 -0.63708 Alpha occ. eigenvalues -- -0.61882 -0.59352 -0.53520 -0.48025 -0.47355 Alpha virt. eigenvalues -- -0.33385 -0.20674 -0.18363 -0.14931 -0.13566 Alpha virt. eigenvalues -- -0.12344 -0.11615 -0.10835 -0.10214 -0.09008 Alpha virt. eigenvalues -- -0.07654 -0.06712 -0.05482 -0.05222 -0.04127 Alpha virt. eigenvalues -- -0.03543 -0.02812 -0.01708 -0.01279 -0.00121 Alpha virt. eigenvalues -- 0.01241 0.02062 0.02544 0.03473 0.04348 Alpha virt. eigenvalues -- 0.04860 0.05364 0.07511 0.07688 0.08970 Alpha virt. eigenvalues -- 0.09749 0.11812 0.13835 0.15946 0.16613 Alpha virt. eigenvalues -- 0.18597 0.19707 0.20256 0.21639 0.22708 Alpha virt. eigenvalues -- 0.25139 0.26356 0.26643 0.27633 0.28482 Alpha virt. eigenvalues -- 0.31025 0.31965 0.34289 0.34467 0.37930 Alpha virt. eigenvalues -- 0.39643 0.40067 0.40214 0.42428 0.44961 Alpha virt. eigenvalues -- 0.47060 0.47935 0.48961 0.49669 0.54577 Alpha virt. eigenvalues -- 0.58404 0.59220 0.60887 0.63333 0.64501 Alpha virt. eigenvalues -- 0.65779 0.67828 0.70066 0.76733 0.79355 Alpha virt. eigenvalues -- 0.85427 0.86011 0.89884 0.90598 0.95671 Alpha virt. eigenvalues -- 0.96097 1.00959 1.01887 1.03351 1.05293 Alpha virt. eigenvalues -- 1.08313 1.10917 1.11144 1.16184 1.21308 Alpha virt. eigenvalues -- 1.22345 1.28599 1.34789 1.37400 1.45700 Alpha virt. eigenvalues -- 1.50191 1.55629 1.62679 1.65384 1.66367 Alpha virt. eigenvalues -- 1.67860 1.72124 1.73138 1.77964 1.81487 Alpha virt. eigenvalues -- 1.84392 1.85820 1.89733 1.91823 2.01477 Alpha virt. eigenvalues -- 2.04273 2.06647 2.10324 2.14298 2.15598 Alpha virt. eigenvalues -- 2.22412 2.26493 2.44009 2.49665 2.50407 Alpha virt. eigenvalues -- 2.53729 2.54589 2.56749 2.61415 2.71043 Alpha virt. eigenvalues -- 2.78087 2.79111 2.85404 2.86559 2.91223 Alpha virt. eigenvalues -- 2.95386 2.98595 3.04113 3.08501 3.15877 Alpha virt. eigenvalues -- 3.16601 3.18370 3.26679 3.29318 3.31551 Alpha virt. eigenvalues -- 3.32764 3.35066 3.35720 3.39206 3.41742 Alpha virt. eigenvalues -- 3.46687 3.47664 3.54932 3.61614 3.68642 Alpha virt. eigenvalues -- 3.74613 3.79480 4.16215 4.22968 4.63130 Alpha virt. eigenvalues -- 4.76221 5.16419 5.64577 6.02248 6.03241 Alpha virt. eigenvalues -- 6.08962 6.12990 6.17466 6.61580 6.68045 Alpha virt. eigenvalues -- 6.78143 6.82669 7.02189 7.17393 7.38908 Alpha virt. eigenvalues -- 7.39366 7.57001 23.49304 23.62521 23.76873 Alpha virt. eigenvalues -- 23.89816 47.84915 49.70801 289.59036 289.59506 Alpha virt. eigenvalues -- 289.810881020.66991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214188 0.204515 -0.208848 0.095774 0.112133 -0.020058 2 O 0.204515 7.843094 0.262050 0.019945 -0.100750 0.003824 3 C -0.208848 0.262050 4.846221 0.332926 0.170127 0.002697 4 C 0.095774 0.019945 0.332926 4.897629 0.297324 -0.008302 5 C 0.112133 -0.100750 0.170127 0.297324 5.161524 0.382638 6 H -0.020058 0.003824 0.002697 -0.008302 0.382638 0.454426 7 H 0.001718 0.003067 -0.027787 0.401712 -0.016694 -0.001823 8 H 0.018883 -0.033346 0.389202 -0.008268 -0.013025 -0.000031 9 H 0.408290 -0.029329 0.000655 -0.010959 -0.012993 -0.001419 10 Br 0.288395 -0.041354 0.023220 -0.011564 -0.009701 -0.001820 7 8 9 10 1 C 0.001718 0.018883 0.408290 0.288395 2 O 0.003067 -0.033346 -0.029329 -0.041354 3 C -0.027787 0.389202 0.000655 0.023220 4 C 0.401712 -0.008268 -0.010959 -0.011564 5 C -0.016694 -0.013025 -0.012993 -0.009701 6 H -0.001823 -0.000031 -0.001419 -0.001820 7 H 0.464505 -0.000802 -0.000122 -0.000350 8 H -0.000802 0.433788 -0.000298 -0.001046 9 H -0.000122 -0.000298 0.458023 -0.037585 10 Br -0.000350 -0.001046 -0.037585 34.584963 Mulliken charges: 1 1 C -0.114991 2 O -0.131715 3 C 0.209538 4 C -0.006218 5 C 0.029419 6 H 0.189869 7 H 0.176575 8 H 0.214943 9 H 0.225738 10 Br 0.206843 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.110747 2 O -0.131715 3 C 0.424481 4 C 0.170357 5 C 0.219288 10 Br 0.206843 Electronic spatial extent (au): = 822.3919 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.5669 Y= 1.2006 Z= 0.4283 Tot= 6.6894 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6691 YY= -38.0748 ZZ= -40.9905 XY= 0.4556 XZ= 2.9169 YZ= 1.4625 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.2424 YY= -4.1633 ZZ= -7.0790 XY= 0.4556 XZ= 2.9169 YZ= 1.4625 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0428 YYY= 5.2056 ZZZ= 2.6728 XYY= -1.9162 XXY= -6.7046 XXZ= -18.1798 XZZ= 10.0729 YZZ= -2.2575 YYZ= -2.2571 XYZ= -1.3781 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -506.9771 YYYY= -156.7812 ZZZZ= -78.3475 XXXY= 18.0689 XXXZ= 25.8929 YYYX= 2.0841 YYYZ= 6.2145 ZZZX= -4.8453 ZZZY= -0.7939 XXYY= -110.1071 XXZZ= -119.3187 YYZZ= -43.7244 XXYZ= 0.3645 YYXZ= 6.0662 ZZXY= 2.4391 N-N= 3.897024322301D+02 E-N=-7.454007357928D+03 KE= 2.800262564231D+03 B after Tr= -0.087585 -0.018225 -0.082887 Rot= 0.999271 0.030434 0.022579 0.004697 Ang= 4.38 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,4,B6,5,A5,1,D4,0 H,3,B7,2,A6,1,D5,0 H,1,B8,2,A7,3,D6,0 Br,1,B9,2,A8,3,D7,0 Variables: B1=1.46429926 B2=1.28665188 B3=1.41674623 B4=1.47573985 B5=1.08157544 B6=1.0790986 B7=1.08534952 B8=1.09035209 B9=1.93855878 A1=107.72349313 A2=113.89353806 A3=103.5195422 A4=122.79876926 A5=128.75589204 A6=116.60083923 A7=106.67786938 A8=109.46704705 D1=0.6019865 D2=-0.21470802 D3=-179.90195623 D4=-179.27813944 D5=-179.29382228 D6=122.70769152 D7=-120.17687721 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-311+G(2d,p)\C4H4Br1O1(1+)\BESSELMAN \03-Apr-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C4H 4OBr(+1) 2-position bromonium arenium furan\\1,1\C,0.0729880497,-0.009 7531966,0.0827837324\O,0.2695156272,0.0062227555,1.5337468616\C,1.5365 441972,0.0180702502,1.7572894465\C,2.3266651624,0.0259382723,0.5813571 243\C,1.4484587206,0.000726522,-0.4517990155\H,1.6652731924,-0.0053114 855,-1.5114029311\H,3.4050641316,0.0499946223,0.5508488583\H,1.8465411 541,0.0188445234,2.7974263889\H,-0.5216083875,-0.8954554653,-0.1427251 426\Br,-0.9361229944,1.5574347401,-0.4497827178\\Version=ES64L-G16RevC .01\State=1-A\HF=-2803.9420268\RMSD=8.531e-09\RMSF=1.428e-05\Dipole=2. 1506801,-1.3617207,0.6684485\Quadrupole=3.9883723,-4.0579851,0.0696128 ,-4.2597173,4.797993,-1.4887866\PG=C01 [X(C4H4Br1O1)]\\@ The archive entry for this job was punched. ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 23 minutes 50.7 seconds. Elapsed time: 0 days 0 hours 23 minutes 56.1 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 08:36:54 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-1704971/126956/Gau-72935.chk" ---------------------------------------------- C4H4OBr(+1) 2-position bromonium arenium furan ---------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0729880497,-0.0097531966,0.0827837324 O,0,0.2695156272,0.0062227555,1.5337468616 C,0,1.5365441972,0.0180702502,1.7572894465 C,0,2.3266651624,0.0259382723,0.5813571243 C,0,1.4484587206,0.000726522,-0.4517990155 H,0,1.6652731924,-0.0053114855,-1.5114029311 H,0,3.4050641316,0.0499946223,0.5508488583 H,0,1.8465411541,0.0188445234,2.7974263889 H,0,-0.5216083875,-0.8954554653,-0.1427251426 Br,0,-0.9361229944,1.5574347401,-0.4497827178 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4643 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4757 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.9386 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2867 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4167 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0853 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3562 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.0791 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0816 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 103.5195 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 106.6779 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.467 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 116.0478 calculate D2E/DX2 analytically ! ! A5 A(5,1,10) 112.3287 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 108.4217 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.7235 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 113.8935 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 116.6008 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 129.5055 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 105.728 calculate D2E/DX2 analytically ! ! A12 A(3,4,7) 125.516 calculate D2E/DX2 analytically ! ! A13 A(5,4,7) 128.7559 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 109.1305 calculate D2E/DX2 analytically ! ! A15 A(1,5,6) 122.7988 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 128.0697 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.2147 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) 122.7077 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -120.1769 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,4) -0.2455 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -179.902 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) -116.7366 calculate D2E/DX2 analytically ! ! D7 D(9,1,5,6) 63.607 calculate D2E/DX2 analytically ! ! D8 D(10,1,5,4) 117.7433 calculate D2E/DX2 analytically ! ! D9 D(10,1,5,6) -61.9132 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 0.602 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -179.2938 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,5) -0.7602 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,7) 179.0938 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) 179.1191 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,7) -1.027 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,1) 0.5694 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -179.7974 calculate D2E/DX2 analytically ! ! D18 D(7,4,5,1) -179.2781 calculate D2E/DX2 analytically ! ! D19 D(7,4,5,6) 0.355 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 0.072988 -0.009753 0.082784 2 8 0 0.269516 0.006223 1.533747 3 6 0 1.536544 0.018070 1.757289 4 6 0 2.326665 0.025938 0.581357 5 6 0 1.448459 0.000727 -0.451799 6 1 0 1.665273 -0.005311 -1.511403 7 1 0 3.405064 0.049995 0.550849 8 1 0 1.846541 0.018845 2.797426 9 1 0 -0.521608 -0.895455 -0.142725 10 35 0 -0.936123 1.557435 -0.449783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.464299 0.000000 3 C 2.224127 1.286652 0.000000 4 C 2.308443 2.267002 1.416746 0.000000 5 C 1.475740 2.309184 2.210912 1.356206 0.000000 6 H 2.253181 3.349807 3.271310 2.195008 1.081575 7 H 3.365321 3.286285 2.224384 1.079099 2.199099 8 H 3.242776 2.020904 1.085350 2.267495 3.273570 9 H 1.090352 2.061422 2.946282 3.079923 2.186283 10 Br 1.938559 2.791812 3.654435 3.748935 2.847731 6 7 8 9 10 6 H 0.000000 7 H 2.698669 0.000000 8 H 4.312708 2.734424 0.000000 9 H 2.729118 4.098009 3.884401 0.000000 10 Br 3.215039 4.703142 4.544760 2.506547 0.000000 Stoichiometry C4H4BrO(1+) Framework group C1[X(C4H4BrO)] Deg. of freedom 24 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 -0.304629 0.029073 0.709590 2 8 0 -1.076715 -1.137656 0.277386 3 6 0 -2.142502 -0.709222 -0.302282 4 6 0 -2.237212 0.703261 -0.357885 5 6 0 -1.126111 1.170957 0.263412 6 1 0 -0.836781 2.200197 0.426996 7 1 0 -3.042144 1.260178 -0.812178 8 1 0 -2.831071 -1.462466 -0.671711 9 1 0 -0.165828 -0.069021 1.786613 10 35 0 1.438636 0.000227 -0.137880 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7939525 1.4623489 1.3068520 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 226 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 342 primitive gaussians, 226 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 389.7024322301 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 212 RedAO= T EigKep= 1.62D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126956/Gau-72935.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) = -2803.94202683 A.U. after 1 cycles NFock= 1 Conv=0.60D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 212 NOA= 35 NOB= 35 NVA= 177 NVB= 177 **** Warning!!: The largest alpha MO coefficient is 0.73770651D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.88D-14 3.03D-09 XBig12= 9.49D+01 5.24D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.88D-14 3.03D-09 XBig12= 2.01D+01 8.13D-01. 30 vectors produced by pass 2 Test12= 1.88D-14 3.03D-09 XBig12= 4.50D-01 8.16D-02. 30 vectors produced by pass 3 Test12= 1.88D-14 3.03D-09 XBig12= 5.68D-03 9.10D-03. 30 vectors produced by pass 4 Test12= 1.88D-14 3.03D-09 XBig12= 1.59D-05 6.43D-04. 27 vectors produced by pass 5 Test12= 1.88D-14 3.03D-09 XBig12= 3.22D-08 2.53D-05. 8 vectors produced by pass 6 Test12= 1.88D-14 3.03D-09 XBig12= 5.86D-11 8.71D-07. 3 vectors produced by pass 7 Test12= 1.88D-14 3.03D-09 XBig12= 9.86D-14 3.22D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 188 with 33 vectors. Isotropic polarizability for W= 0.000000 62.44 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.01253 -62.66636 -56.48712 -56.48191 -56.48175 Alpha occ. eigenvalues -- -19.44416 -10.52000 -10.50846 -10.44888 -10.42010 Alpha occ. eigenvalues -- -8.88467 -6.71846 -6.70182 -6.70132 -2.82811 Alpha occ. eigenvalues -- -2.82353 -2.82314 -2.80993 -2.80993 -1.37322 Alpha occ. eigenvalues -- -1.06892 -1.02984 -0.94331 -0.84590 -0.82563 Alpha occ. eigenvalues -- -0.78257 -0.72652 -0.68670 -0.66261 -0.63708 Alpha occ. eigenvalues -- -0.61882 -0.59352 -0.53520 -0.48025 -0.47355 Alpha virt. eigenvalues -- -0.33385 -0.20674 -0.18363 -0.14931 -0.13566 Alpha virt. eigenvalues -- -0.12344 -0.11615 -0.10835 -0.10214 -0.09008 Alpha virt. eigenvalues -- -0.07654 -0.06712 -0.05482 -0.05222 -0.04127 Alpha virt. eigenvalues -- -0.03543 -0.02812 -0.01708 -0.01279 -0.00121 Alpha virt. eigenvalues -- 0.01241 0.02062 0.02544 0.03473 0.04348 Alpha virt. eigenvalues -- 0.04860 0.05364 0.07511 0.07688 0.08970 Alpha virt. eigenvalues -- 0.09749 0.11812 0.13835 0.15946 0.16613 Alpha virt. eigenvalues -- 0.18597 0.19707 0.20256 0.21639 0.22708 Alpha virt. eigenvalues -- 0.25139 0.26356 0.26643 0.27633 0.28482 Alpha virt. eigenvalues -- 0.31025 0.31965 0.34289 0.34467 0.37930 Alpha virt. eigenvalues -- 0.39643 0.40067 0.40214 0.42428 0.44961 Alpha virt. eigenvalues -- 0.47060 0.47935 0.48961 0.49669 0.54577 Alpha virt. eigenvalues -- 0.58404 0.59220 0.60887 0.63333 0.64501 Alpha virt. eigenvalues -- 0.65779 0.67828 0.70066 0.76733 0.79355 Alpha virt. eigenvalues -- 0.85427 0.86011 0.89884 0.90598 0.95671 Alpha virt. eigenvalues -- 0.96097 1.00959 1.01887 1.03351 1.05293 Alpha virt. eigenvalues -- 1.08313 1.10917 1.11144 1.16184 1.21308 Alpha virt. eigenvalues -- 1.22345 1.28599 1.34789 1.37400 1.45700 Alpha virt. eigenvalues -- 1.50191 1.55629 1.62679 1.65384 1.66367 Alpha virt. eigenvalues -- 1.67860 1.72124 1.73138 1.77964 1.81487 Alpha virt. eigenvalues -- 1.84392 1.85820 1.89733 1.91823 2.01477 Alpha virt. eigenvalues -- 2.04273 2.06647 2.10324 2.14298 2.15598 Alpha virt. eigenvalues -- 2.22412 2.26493 2.44009 2.49665 2.50407 Alpha virt. eigenvalues -- 2.53729 2.54589 2.56749 2.61415 2.71043 Alpha virt. eigenvalues -- 2.78087 2.79111 2.85404 2.86559 2.91223 Alpha virt. eigenvalues -- 2.95386 2.98595 3.04113 3.08501 3.15877 Alpha virt. eigenvalues -- 3.16601 3.18370 3.26679 3.29318 3.31551 Alpha virt. eigenvalues -- 3.32764 3.35066 3.35720 3.39206 3.41742 Alpha virt. eigenvalues -- 3.46687 3.47664 3.54932 3.61614 3.68642 Alpha virt. eigenvalues -- 3.74613 3.79480 4.16215 4.22968 4.63130 Alpha virt. eigenvalues -- 4.76221 5.16419 5.64577 6.02248 6.03241 Alpha virt. eigenvalues -- 6.08962 6.12990 6.17466 6.61580 6.68044 Alpha virt. eigenvalues -- 6.78143 6.82669 7.02189 7.17393 7.38908 Alpha virt. eigenvalues -- 7.39366 7.57001 23.49304 23.62521 23.76873 Alpha virt. eigenvalues -- 23.89816 47.84915 49.70801 289.59036 289.59506 Alpha virt. eigenvalues -- 289.810881020.66991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214190 0.204515 -0.208848 0.095774 0.112133 -0.020058 2 O 0.204515 7.843096 0.262050 0.019945 -0.100750 0.003824 3 C -0.208848 0.262050 4.846220 0.332926 0.170127 0.002697 4 C 0.095774 0.019945 0.332926 4.897629 0.297324 -0.008302 5 C 0.112133 -0.100750 0.170127 0.297324 5.161522 0.382638 6 H -0.020058 0.003824 0.002697 -0.008302 0.382638 0.454426 7 H 0.001718 0.003067 -0.027787 0.401712 -0.016694 -0.001823 8 H 0.018883 -0.033346 0.389202 -0.008268 -0.013025 -0.000031 9 H 0.408290 -0.029329 0.000655 -0.010959 -0.012993 -0.001419 10 Br 0.288395 -0.041354 0.023220 -0.011564 -0.009701 -0.001820 7 8 9 10 1 C 0.001718 0.018883 0.408290 0.288395 2 O 0.003067 -0.033346 -0.029329 -0.041354 3 C -0.027787 0.389202 0.000655 0.023220 4 C 0.401712 -0.008268 -0.010959 -0.011564 5 C -0.016694 -0.013025 -0.012993 -0.009701 6 H -0.001823 -0.000031 -0.001419 -0.001820 7 H 0.464506 -0.000802 -0.000122 -0.000350 8 H -0.000802 0.433788 -0.000298 -0.001046 9 H -0.000122 -0.000298 0.458023 -0.037585 10 Br -0.000350 -0.001046 -0.037585 34.584962 Mulliken charges: 1 1 C -0.114992 2 O -0.131716 3 C 0.209538 4 C -0.006217 5 C 0.029421 6 H 0.189868 7 H 0.176575 8 H 0.214943 9 H 0.225738 10 Br 0.206843 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.110746 2 O -0.131716 3 C 0.424481 4 C 0.170357 5 C 0.219289 10 Br 0.206843 APT charges: 1 1 C 0.302356 2 O -0.468098 3 C 0.588407 4 C -0.295694 5 C 0.221357 6 H 0.152343 7 H 0.165114 8 H 0.157833 9 H 0.120809 10 Br 0.055571 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.423166 2 O -0.468098 3 C 0.746240 4 C -0.130580 5 C 0.373701 10 Br 0.055571 Electronic spatial extent (au): = 822.3919 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.5669 Y= 1.2006 Z= 0.4283 Tot= 6.6894 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6690 YY= -38.0748 ZZ= -40.9905 XY= 0.4556 XZ= 2.9169 YZ= 1.4625 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.2424 YY= -4.1633 ZZ= -7.0790 XY= 0.4556 XZ= 2.9169 YZ= 1.4625 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0428 YYY= 5.2056 ZZZ= 2.6728 XYY= -1.9162 XXY= -6.7046 XXZ= -18.1798 XZZ= 10.0729 YZZ= -2.2575 YYZ= -2.2571 XYZ= -1.3781 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -506.9770 YYYY= -156.7812 ZZZZ= -78.3474 XXXY= 18.0688 XXXZ= 25.8929 YYYX= 2.0840 YYYZ= 6.2145 ZZZX= -4.8453 ZZZY= -0.7939 XXYY= -110.1070 XXZZ= -119.3187 YYZZ= -43.7244 XXYZ= 0.3645 YYXZ= 6.0662 ZZXY= 2.4391 N-N= 3.897024322301D+02 E-N=-7.454007363844D+03 KE= 2.800262565733D+03 Exact polarizability: 83.561 1.766 57.313 4.969 1.699 46.451 Approx polarizability: 131.527 7.842 99.166 7.593 4.635 76.496 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 --- -3.9589 -1.6175 -0.0034 0.0013 0.0089 2.9692 Low frequencies --- 131.8790 229.1853 365.2898 Diagonal vibrational polarizability: 16.5754472 4.1204165 3.9666744 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 -- 131.8790 229.1853 365.2898 Red. masses -- 5.5844 4.7982 6.9672 Frc consts -- 0.0572 0.1485 0.5478 IR Inten -- 8.4754 0.5527 1.1169 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.24 0.01 0.24 0.04 -0.15 0.01 0.11 2 8 0.02 -0.03 0.18 0.22 0.14 -0.04 -0.25 0.03 0.22 3 6 0.19 0.01 -0.13 0.22 -0.03 -0.12 -0.08 0.00 -0.14 4 6 0.29 0.01 -0.19 -0.10 -0.04 0.07 -0.09 -0.01 -0.15 5 6 0.13 -0.03 0.14 -0.19 0.13 0.10 -0.28 -0.01 0.22 6 1 0.14 -0.05 0.21 -0.41 0.18 0.19 -0.48 0.00 0.49 7 1 0.45 0.05 -0.43 -0.21 -0.16 0.12 -0.01 -0.00 -0.28 8 1 0.26 0.04 -0.30 0.45 -0.14 -0.34 0.03 -0.02 -0.29 9 1 0.11 -0.10 0.22 0.01 0.25 0.04 0.09 -0.01 0.07 10 35 -0.11 0.02 -0.04 -0.03 -0.08 -0.01 0.15 -0.00 -0.05 4 5 6 A A A Frequencies -- 521.8950 682.7830 768.5327 Red. masses -- 2.4528 3.2892 6.0992 Frc consts -- 0.3936 0.9034 2.1225 IR Inten -- 15.0497 3.9386 5.8789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.04 -0.17 -0.03 0.33 -0.15 -0.33 -0.14 2 8 -0.08 -0.02 0.11 0.09 0.08 -0.14 0.18 0.31 0.13 3 6 0.06 0.01 -0.16 -0.07 0.01 0.07 0.06 0.15 0.01 4 6 -0.10 0.00 0.19 -0.07 -0.01 0.01 -0.14 0.05 -0.09 5 6 0.09 -0.03 -0.13 -0.01 -0.02 -0.03 0.01 -0.25 -0.03 6 1 0.28 -0.03 -0.42 0.25 -0.01 -0.59 0.18 -0.37 0.39 7 1 -0.12 0.03 0.26 0.17 -0.01 -0.41 -0.24 0.09 0.13 8 1 0.31 0.02 -0.65 0.03 -0.05 0.02 0.29 -0.15 0.23 9 1 -0.01 0.14 0.05 -0.23 -0.21 0.32 0.11 0.02 -0.14 10 35 0.01 0.01 -0.00 0.03 -0.00 -0.02 -0.01 0.00 0.01 7 8 9 A A A Frequencies -- 835.3806 856.4566 895.8872 Red. masses -- 1.4063 5.9195 6.3439 Frc consts -- 0.5782 2.5583 3.0000 IR Inten -- 66.6122 18.5917 15.2510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.10 0.30 0.14 0.12 0.38 -0.01 0.20 2 8 0.00 -0.02 -0.01 -0.12 0.30 -0.06 0.02 -0.18 -0.01 3 6 0.01 -0.00 -0.02 -0.20 -0.12 -0.12 0.10 0.22 0.05 4 6 0.05 -0.00 -0.05 0.05 -0.17 -0.01 -0.25 0.19 -0.17 5 6 0.06 0.01 -0.09 0.10 -0.25 0.02 -0.16 -0.18 -0.11 6 1 -0.19 -0.00 0.43 -0.31 -0.13 -0.08 -0.26 -0.16 -0.13 7 1 -0.36 0.00 0.67 0.15 0.29 0.40 -0.40 0.18 0.05 8 1 -0.11 0.02 0.15 -0.06 -0.34 0.02 0.00 0.33 0.03 9 1 -0.30 0.13 0.15 0.26 -0.04 0.11 0.25 0.04 0.23 10 35 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.00 0.00 10 11 12 A A A Frequencies -- 979.8624 1024.4369 1031.5499 Red. masses -- 1.3103 1.7670 1.5650 Frc consts -- 0.7412 1.0926 0.9812 IR Inten -- 6.2793 2.0098 0.6275 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.06 -0.10 0.04 -0.04 0.09 -0.02 2 8 0.01 -0.02 -0.01 -0.04 0.05 0.02 0.01 -0.03 0.02 3 6 -0.02 0.00 0.02 0.07 0.03 -0.12 0.07 -0.03 -0.13 4 6 -0.05 0.01 0.08 -0.04 -0.05 0.09 -0.03 0.05 0.03 5 6 0.06 -0.07 -0.07 0.03 0.10 -0.08 -0.02 -0.09 0.06 6 1 -0.19 -0.11 0.61 -0.36 0.18 0.13 0.33 -0.15 -0.21 7 1 0.35 0.12 -0.49 0.01 -0.32 -0.31 0.15 0.31 0.02 8 1 0.05 0.01 -0.13 -0.31 0.06 0.55 -0.32 -0.07 0.66 9 1 -0.20 0.34 0.05 -0.02 -0.38 0.03 -0.22 0.25 0.03 10 35 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 14 15 A A A Frequencies -- 1084.5055 1126.3390 1150.2871 Red. masses -- 1.7004 1.2250 1.2408 Frc consts -- 1.1783 0.9157 0.9673 IR Inten -- 28.1364 24.9908 11.2892 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.02 0.04 0.04 0.03 -0.10 0.05 0.03 2 8 0.02 -0.02 0.02 -0.03 0.01 -0.02 0.03 -0.03 -0.01 3 6 -0.03 -0.15 -0.01 -0.02 -0.06 -0.02 -0.01 0.02 -0.03 4 6 -0.05 0.15 -0.02 -0.07 0.02 -0.04 -0.00 -0.02 0.01 5 6 0.00 0.09 -0.05 0.04 0.04 0.01 0.02 -0.02 -0.04 6 1 -0.11 0.10 0.12 0.67 -0.18 0.38 -0.09 -0.01 0.06 7 1 0.18 0.58 0.08 -0.31 -0.41 -0.16 0.05 0.07 0.04 8 1 0.29 -0.53 0.12 0.04 -0.16 0.06 -0.21 0.16 0.05 9 1 0.18 -0.33 -0.03 0.18 -0.03 0.01 0.93 0.04 -0.13 10 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 17 18 A A A Frequencies -- 1244.0377 1304.6622 1394.1381 Red. masses -- 1.7177 1.5858 2.3422 Frc consts -- 1.5662 1.5903 2.6822 IR Inten -- 22.7602 24.2238 26.7598 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.15 0.03 -0.05 -0.00 0.00 -0.04 0.09 -0.03 2 8 0.06 -0.01 -0.00 -0.12 -0.01 -0.08 0.10 -0.05 0.06 3 6 -0.12 -0.02 -0.07 0.09 0.04 0.05 -0.13 -0.01 -0.07 4 6 -0.01 0.00 -0.01 0.06 0.05 0.03 -0.04 0.14 -0.02 5 6 0.01 0.10 0.05 0.02 -0.06 0.01 0.17 -0.09 0.09 6 1 -0.06 0.16 -0.11 -0.27 0.04 -0.16 -0.50 0.15 -0.27 7 1 -0.04 -0.05 -0.04 -0.11 -0.29 -0.07 -0.39 -0.47 -0.21 8 1 -0.12 -0.09 0.04 0.53 -0.47 0.33 -0.06 -0.12 -0.06 9 1 0.11 0.91 0.14 0.19 0.33 -0.01 -0.13 -0.28 -0.06 10 35 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 20 21 A A A Frequencies -- 1461.1233 1586.6361 3108.1932 Red. masses -- 3.2027 4.4785 1.0857 Frc consts -- 4.0285 6.6426 6.1800 IR Inten -- 148.8239 33.1018 35.4119 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 -0.04 -0.02 -0.02 -0.01 0.01 -0.08 2 8 0.03 -0.10 0.03 -0.11 0.05 -0.06 -0.00 -0.00 -0.00 3 6 -0.10 0.26 -0.05 0.22 -0.14 0.12 0.00 -0.00 0.00 4 6 -0.12 -0.24 -0.06 -0.27 -0.07 -0.15 0.00 0.00 -0.00 5 6 0.11 0.08 0.06 0.28 0.05 0.16 0.00 0.00 -0.00 6 1 0.13 0.11 0.07 -0.26 0.30 -0.16 -0.01 -0.02 -0.00 7 1 0.17 0.30 0.10 -0.06 0.42 -0.04 0.00 -0.00 0.00 8 1 0.56 -0.46 0.28 -0.25 0.44 -0.13 0.02 0.02 0.01 9 1 -0.09 -0.19 -0.02 0.02 0.22 -0.01 0.15 -0.10 0.98 10 35 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 22 23 24 A A A Frequencies -- 3204.5535 3230.9702 3254.2568 Red. masses -- 1.0999 1.0959 1.1051 Frc consts -- 6.6548 6.7402 6.8951 IR Inten -- 14.7679 22.3252 29.3925 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 6 -0.06 -0.06 -0.03 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 4 6 0.01 0.00 0.00 -0.02 0.02 -0.01 -0.07 0.04 -0.04 5 6 -0.00 0.00 -0.00 -0.02 -0.08 -0.01 0.01 0.03 0.01 6 1 -0.00 -0.01 -0.00 0.25 0.91 0.14 -0.08 -0.28 -0.05 7 1 -0.08 0.05 -0.04 0.22 -0.15 0.12 0.71 -0.49 0.40 8 1 0.63 0.69 0.34 0.03 0.03 0.01 0.06 0.07 0.03 9 1 -0.00 0.00 -0.02 0.00 -0.00 0.01 -0.00 0.00 -0.01 10 35 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 35 and mass 78.91834 Molecular mass: 146.94455 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 265.639362 1234.138621 1380.983590 X 0.999840 -0.006854 0.016531 Y 0.006547 0.999806 0.018571 Z -0.016655 -0.018460 0.999691 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.32606 0.07018 0.06272 Rotational constants (GHZ): 6.79395 1.46235 1.30685 Zero-point vibrational energy 188249.4 (Joules/Mol) 44.99269 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 189.74 329.75 525.57 750.89 982.37 (Kelvin) 1105.75 1201.93 1232.25 1288.98 1409.80 1473.94 1484.17 1560.36 1620.55 1655.01 1789.89 1877.12 2005.85 2102.23 2282.82 4472.00 4610.64 4648.65 4682.15 Zero-point correction= 0.071700 (Hartree/Particle) Thermal correction to Energy= 0.076890 Thermal correction to Enthalpy= 0.077834 Thermal correction to Gibbs Free Energy= 0.041452 Sum of electronic and zero-point Energies= -2803.870326 Sum of electronic and thermal Energies= -2803.865137 Sum of electronic and thermal Enthalpies= -2803.864193 Sum of electronic and thermal Free Energies= -2803.900575 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 48.249 18.112 76.574 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.865 Rotational 0.889 2.981 27.606 Vibrational 46.472 12.151 8.102 Vibration 1 0.612 1.921 2.918 Vibration 2 0.652 1.796 1.885 Vibration 3 0.739 1.544 1.100 Vibration 4 0.877 1.202 0.606 Q Log10(Q) Ln(Q) Total Bot 0.858225D-19 -19.066399 -43.902005 Total V=0 0.819352D+14 13.913470 32.036949 Vib (Bot) 0.508920D-32 -32.293351 -74.358188 Vib (Bot) 1 0.154512D+01 0.188961 0.435100 Vib (Bot) 2 0.859690D+00 -0.065658 -0.151184 Vib (Bot) 3 0.499991D+00 -0.301038 -0.693165 Vib (Bot) 4 0.308746D+00 -0.510399 -1.175237 Vib (V=0) 0.485868D+01 0.686518 1.580767 Vib (V=0) 1 0.212400D+01 0.327155 0.753303 Vib (V=0) 2 0.149452D+01 0.174501 0.401804 Vib (V=0) 3 0.120710D+01 0.081743 0.188221 Vib (V=0) 4 0.108764D+01 0.036486 0.084013 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.700139D+08 7.845184 18.064204 Rotational 0.240862D+06 5.381768 12.391979 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032329 -0.000013951 -0.000004696 2 8 0.000025112 -0.000001211 -0.000013829 3 6 -0.000019603 0.000007480 0.000038338 4 6 -0.000009425 -0.000005118 -0.000032634 5 6 0.000018373 0.000010531 0.000018662 6 1 0.000002835 -0.000001324 -0.000000029 7 1 0.000000349 0.000002050 0.000001946 8 1 0.000007267 -0.000000784 -0.000002637 9 1 0.000003523 0.000000703 -0.000003085 10 35 0.000003897 0.000001624 -0.000002035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038338 RMS 0.000014253 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017302 RMS 0.000006698 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 --- 0.00969 0.01459 0.01810 0.02448 0.04648 Eigenvalues --- 0.04930 0.06411 0.08653 0.09726 0.09956 Eigenvalues --- 0.10597 0.12097 0.16463 0.20391 0.24880 Eigenvalues --- 0.25987 0.29511 0.34318 0.35893 0.36565 Eigenvalues --- 0.37072 0.38835 0.49128 0.53511 Angle between quadratic step and forces= 54.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76712 0.00001 0.00000 0.00003 0.00003 2.76716 R2 2.78874 0.00001 0.00000 0.00004 0.00004 2.78879 R3 2.06047 -0.00000 0.00000 -0.00002 -0.00002 2.06045 R4 3.66335 0.00000 0.00000 0.00001 0.00001 3.66335 R5 2.43142 -0.00001 0.00000 -0.00003 -0.00003 2.43139 R6 2.67726 0.00002 0.00000 0.00006 0.00006 2.67732 R7 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R8 2.56286 -0.00002 0.00000 -0.00005 -0.00005 2.56280 R9 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R10 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 A1 1.80676 -0.00001 0.00000 -0.00006 -0.00006 1.80670 A2 1.86188 0.00001 0.00000 0.00005 0.00005 1.86193 A3 1.91056 0.00001 0.00000 -0.00001 -0.00001 1.91055 A4 2.02542 0.00000 0.00000 0.00006 0.00006 2.02547 A5 1.96051 -0.00001 0.00000 -0.00011 -0.00011 1.96039 A6 1.89232 0.00000 0.00000 0.00007 0.00007 1.89238 A7 1.88013 0.00002 0.00000 0.00006 0.00006 1.88019 A8 1.98782 -0.00002 0.00000 -0.00005 -0.00005 1.98777 A9 2.03507 0.00002 0.00000 0.00009 0.00009 2.03516 A10 2.26030 -0.00000 0.00000 -0.00004 -0.00004 2.26025 A11 1.84530 0.00001 0.00000 0.00002 0.00002 1.84532 A12 2.19067 -0.00000 0.00000 -0.00002 -0.00002 2.19064 A13 2.24721 -0.00000 0.00000 0.00001 0.00001 2.24722 A14 1.90469 0.00001 0.00000 0.00003 0.00003 1.90471 A15 2.14324 -0.00000 0.00000 0.00000 0.00000 2.14324 A16 2.23524 -0.00001 0.00000 -0.00003 -0.00003 2.23521 D1 -0.00375 -0.00000 0.00000 0.00004 0.00004 -0.00371 D2 2.14165 -0.00000 0.00000 0.00010 0.00010 2.14175 D3 -2.09748 0.00001 0.00000 0.00021 0.00021 -2.09728 D4 -0.00429 0.00000 0.00000 -0.00001 -0.00001 -0.00430 D5 -3.13988 0.00000 0.00000 -0.00004 -0.00004 -3.13992 D6 -2.03744 0.00000 0.00000 -0.00007 -0.00007 -2.03751 D7 1.11015 -0.00000 0.00000 -0.00010 -0.00010 1.11005 D8 2.05501 -0.00000 0.00000 -0.00011 -0.00011 2.05489 D9 -1.08059 -0.00000 0.00000 -0.00014 -0.00014 -1.08073 D10 0.01051 -0.00000 0.00000 -0.00006 -0.00006 0.01045 D11 -3.12927 0.00000 0.00000 -0.00002 -0.00002 -3.12929 D12 -0.01327 0.00000 0.00000 0.00005 0.00005 -0.01322 D13 3.12578 0.00000 0.00000 -0.00000 -0.00000 3.12577 D14 3.12622 0.00000 0.00000 0.00001 0.00001 3.12623 D15 -0.01792 -0.00000 0.00000 -0.00005 -0.00005 -0.01797 D16 0.00994 -0.00000 0.00000 -0.00002 -0.00002 0.00992 D17 -3.13806 -0.00000 0.00000 0.00001 0.00001 -3.13804 D18 -3.12899 -0.00000 0.00000 0.00004 0.00004 -3.12896 D19 0.00620 0.00000 0.00000 0.00007 0.00007 0.00626 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000261 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-5.491036D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4643 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4757 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0904 -DE/DX = 0.0 ! ! R4 R(1,10) 1.9386 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2867 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4167 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0853 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3562 -DE/DX = 0.0 ! ! R9 R(4,7) 1.0791 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0816 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.5195 -DE/DX = 0.0 ! ! A2 A(2,1,9) 106.6779 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.467 -DE/DX = 0.0 ! ! A4 A(5,1,9) 116.0478 -DE/DX = 0.0 ! ! A5 A(5,1,10) 112.3287 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.4217 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.7235 -DE/DX = 0.0 ! ! A8 A(2,3,4) 113.8935 -DE/DX = 0.0 ! ! A9 A(2,3,8) 116.6008 -DE/DX = 0.0 ! ! A10 A(4,3,8) 129.5055 -DE/DX = 0.0 ! ! A11 A(3,4,5) 105.728 -DE/DX = 0.0 ! ! A12 A(3,4,7) 125.516 -DE/DX = 0.0 ! ! A13 A(5,4,7) 128.7559 -DE/DX = 0.0 ! ! A14 A(1,5,4) 109.1305 -DE/DX = 0.0 ! ! A15 A(1,5,6) 122.7988 -DE/DX = 0.0 ! ! A16 A(4,5,6) 128.0697 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.2147 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 122.7077 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -120.1769 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) -0.2455 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -179.902 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) -116.7366 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 63.607 -DE/DX = 0.0 ! ! D8 D(10,1,5,4) 117.7433 -DE/DX = 0.0 ! ! D9 D(10,1,5,6) -61.9132 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 0.602 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -179.2938 -DE/DX = 0.0 ! ! D12 D(2,3,4,5) -0.7602 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) 179.0938 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 179.1191 -DE/DX = 0.0 ! ! D15 D(8,3,4,7) -1.027 -DE/DX = 0.0 ! ! D16 D(3,4,5,1) 0.5694 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -179.7974 -DE/DX = 0.0 ! ! D18 D(7,4,5,1) -179.2781 -DE/DX = 0.0 ! ! D19 D(7,4,5,6) 0.355 -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 0.263183D+01 0.668945D+01 0.223136D+02 x 0.215068D+01 0.546649D+01 0.182342D+02 y -0.136172D+01 -0.346115D+01 -0.115451D+02 z 0.668444D+00 0.169902D+01 0.566731D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.624415D+02 0.925288D+01 0.102952D+02 aniso 0.344113D+02 0.509923D+01 0.567366D+01 xx 0.721333D+02 0.106891D+02 0.118932D+02 yx -0.113141D+02 -0.167657D+01 -0.186544D+01 yy 0.505202D+02 0.748632D+01 0.832965D+01 zx 0.106960D+02 0.158498D+01 0.176353D+01 zy -0.563832D+01 -0.835513D+00 -0.929634D+00 zz 0.646711D+02 0.958327D+01 0.106628D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.06957620 0.11295155 0.16198086 8 -2.12643384 1.68060007 1.14625376 6 -1.34481044 2.72408988 3.19856841 6 1.17411900 2.08945469 3.84661654 6 1.97770612 0.48224583 2.01922365 1 3.80168214 -0.42461082 1.85137394 1 2.18920570 2.78250277 5.47376846 1 -2.67669879 3.93975724 4.17574904 1 -0.81093706 -1.80281611 0.00153798 35 0.85996453 1.27856700 -3.18426965 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.263183D+01 0.668945D+01 0.223136D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.263183D+01 0.668945D+01 0.223136D+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 0.624415D+02 0.925288D+01 0.102952D+02 aniso 0.344113D+02 0.509923D+01 0.567366D+01 xx 0.560616D+02 0.830747D+01 0.924330D+01 yx -0.574247D+01 -0.850946D+00 -0.946805D+00 yy 0.499078D+02 0.739557D+01 0.822868D+01 zx -0.380103D+01 -0.563254D+00 -0.626705D+00 zy 0.833819D+01 0.123559D+01 0.137478D+01 zz 0.813553D+02 0.120556D+02 0.134137D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C4H4Br1O1(1+)\BESSELMAN \03-Apr-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-311+G(2d,p) Freq\\C4H4OBr(+1) 2-position bromonium arenium furan\\1 ,1\C,0.0729880497,-0.0097531966,0.0827837324\O,0.2695156272,0.00622275 55,1.5337468616\C,1.5365441972,0.0180702502,1.7572894465\C,2.326665162 4,0.0259382723,0.5813571243\C,1.4484587206,0.000726522,-0.4517990155\H ,1.6652731924,-0.0053114855,-1.5114029311\H,3.4050641316,0.0499946223, 0.5508488583\H,1.8465411541,0.0188445234,2.7974263889\H,-0.5216083875, -0.8954554653,-0.1427251426\Br,-0.9361229944,1.5574347401,-0.449782717 8\\Version=ES64L-G16RevC.01\State=1-A\HF=-2803.9420268\RMSD=5.958e-09\ RMSF=1.425e-05\ZeroPoint=0.0717004\Thermal=0.07689\ETot=-2803.8651368\ HTot=-2803.8641926\GTot=-2803.9005752\Dipole=2.1506822,-1.36172,0.6684 443\DipoleDeriv=0.1733706,-0.1719657,0.0064058,-0.161931,0.3708578,-0. 1235548,0.2136685,-0.2301285,0.362841,-0.7654334,0.09399,0.2567193,0.0 643718,-0.2210309,0.0679885,-0.0909221,0.0720611,-0.4178284,0.6603771, 0.0353183,-0.5213465,0.0194972,0.2694658,0.0105041,-0.0235173,-0.00321 95,0.835378,0.0337407,0.048905,-0.0900357,-0.001905,-0.0593567,-0.0147 533,-0.1335499,0.0908673,-0.8614645,0.3270495,-0.1440105,0.408158,-0.0 113502,0.0001542,-0.0056979,0.011141,0.0291748,0.3368687,0.1340701,0.0 019761,-0.0201429,0.0080423,0.1362397,0.01081,-0.025784,0.0093169,0.18 67202,0.1744871,-0.0037407,0.0018245,-0.020543,0.1917649,-0.0044541,-0 .0128297,0.0079668,0.1290889,0.121741,0.0083864,0.0270948,-0.0204774,0 .1544687,-0.0152274,0.0255309,-0.0104824,0.1972887,0.1461614,0.0646664 ,-0.0094175,0.0828252,0.0975701,0.0457399,0.0153094,0.0539096,0.118695 9,-0.0055641,0.0664746,-0.0592598,0.0414701,0.0598664,0.028645,0.02095 33,-0.0194663,0.1124115\Polar=72.1333146,-11.3140712,50.5201951,10.696 005,-5.6383242,64.6710889\Quadrupole=3.9883842,-4.0579868,0.0696026,-4 .2597299,4.797996,-1.4887849\PG=C01 [X(C4H4Br1O1)]\NImag=0\\0.50095461 ,0.11467507,0.41367276,0.00912748,0.05029611,0.30068670,-0.06505044,-0 .01450926,0.01781249,0.58940198,-0.00616942,-0.07346788,0.00125147,0.0 0437449,0.10315075,0.05483147,-0.01949305,-0.09574267,0.00610503,0.004 08776,0.32263228,-0.04331517,0.00638949,-0.08679897,-0.40148178,-0.002 94754,-0.04443884,0.66124795,-0.00227767,0.00002797,-0.00312993,-0.003 41323,-0.06396067,0.00056286,0.00524539,0.17638758,-0.05112427,-0.0034 5713,-0.01980264,-0.05137183,0.00057061,-0.14645684,0.09457852,-0.0001 4014,0.81204737,-0.04304410,-0.00208635,-0.01153923,-0.06202814,-0.000 80547,0.02446362,-0.17515130,-0.00146502,0.08705627,0.88003076,-0.0011 3622,0.00706321,-0.00012442,-0.00011449,0.02188186,-0.00060056,-0.0022 0481,-0.07039293,0.00220532,0.01505579,0.11878918,-0.02377311,0.005794 03,-0.02126051,0.07143341,0.00019308,0.02454437,0.04634865,0.00123480, -0.23450435,0.05122163,0.00353275,0.57931993,-0.18457143,-0.01650282,0 .07977416,-0.04007767,0.00072909,0.00646050,0.04946511,0.00049991,-0.0 1423781,-0.26073406,-0.00508090,-0.14483501,0.54298031,-0.00538361,-0. 06396512,-0.00443612,0.00234052,0.00395038,-0.00139922,-0.00244993,0.0 0637700,0.00103837,-0.00471849,-0.06159410,-0.00924823,0.01166552,0.16 085169,0.03737760,-0.00767799,-0.09138906,0.00602810,0.00045498,-0.069 44720,0.02588308,-0.00102605,-0.06884557,-0.16327751,-0.00564237,-0.28 687107,0.03942730,0.00843999,0.84836182,0.00205544,0.00027624,0.022835 70,-0.00228370,-0.00000793,0.00551714,-0.00621714,-0.00036877,-0.00421 647,0.01176654,-0.00022314,-0.02123334,-0.06968026,0.00110139,0.059705 71,0.06245242,0.00079531,0.00303272,0.00125498,-0.00029954,0.00230807, 0.00035239,-0.00026180,0.00838355,-0.00064602,0.00041741,0.00933338,-0 .00026029,-0.00130793,-0.04340420,-0.00143906,-0.00034027,0.02531717,- 0.00099058,0.00020418,-0.00083278,-0.00266216,0.00007645,0.00196575,0. 00029075,-0.00001386,-0.00370116,0.00655604,0.00011006,-0.00715670,0.0 5826116,-0.00222620,-0.34423456,-0.06223738,0.00188637,0.35331334,-0.0 0021323,-0.00054240,-0.00060511,0.00158424,-0.00021402,-0.00022636,-0. 00528054,-0.00008204,-0.00192953,-0.35883587,-0.00688309,0.01005266,-0 .00733063,-0.00008831,0.00233907,0.00042702,0.00008501,-0.00006938,0.3 6972836,0.00126937,0.00970459,-0.00048763,0.00042697,0.00581706,0.0005 6598,-0.00038170,-0.00241745,0.00022219,-0.00744838,-0.03623864,-0.000 05091,-0.00091300,0.00198995,0.00080477,0.00009456,-0.00394390,-0.0000 4283,0.00755381,0.02565608,-0.00217248,-0.00075949,-0.00546515,0.00555 321,-0.00003797,-0.00351488,0.02419232,0.00062473,0.00664280,0.0085029 1,0.00029162,-0.05780491,-0.02588913,-0.00033481,0.00797298,0.00095072 ,0.00005320,0.00055300,-0.00973035,-0.00021830,0.05087984,-0.00357109, -0.00087554,0.00275856,-0.01470091,0.00006739,-0.03988686,-0.07704263, -0.00008902,-0.06178261,0.01314327,-0.00008072,0.01259450,-0.00282448, -0.00003705,0.00486444,0.00114048,0.00007953,0.00045406,0.00008557,0.0 0003811,-0.00053725,0.08409764,0.00101481,0.01190429,-0.00003820,-0.00 043838,0.00124216,-0.00003932,-0.00014614,-0.05373517,-0.00054377,0.00 026622,0.01181500,0.00034769,-0.00058856,0.00365298,-0.00011761,0.0000 4906,-0.00146161,0.00000654,0.00003403,-0.00079873,0.00000444,0.000362 43,0.02813705,0.00199533,-0.00008676,0.00214210,-0.00385106,-0.0001359 0,0.00241744,-0.07328596,0.00015656,-0.33295939,-0.00734814,-0.0000535 3,-0.00282265,-0.00018742,0.00004552,-0.00329027,-0.00053262,-0.000020 55,-0.00020011,0.00028406,-0.00002408,-0.00008376,0.08314781,0.0001260 5,0.33457354,-0.12334387,-0.13361929,-0.02708747,-0.00008520,-0.000561 63,-0.00234752,-0.00035679,-0.00146246,0.00137833,-0.00286837,0.000548 68,0.00049589,-0.01372579,-0.02023659,-0.00621030,-0.00015185,0.001270 15,0.00045479,-0.00025102,0.00128876,-0.00053099,-0.00002501,0.0002149 1,-0.00022182,0.13906482,-0.13428934,-0.21983116,-0.05314736,-0.000302 69,0.00365564,-0.00058562,0.00235915,0.00073998,-0.00024161,0.00026214 ,-0.00071882,0.00211989,-0.00093174,0.00299257,0.00107329,-0.00048899, -0.00002494,-0.00000920,0.00003332,-0.00053034,0.00012524,0.00004143,- 0.00077451,-0.00009547,0.13351241,0.23364751,-0.01870759,-0.04030115,- 0.04696067,-0.02767050,-0.02665815,-0.02208256,0.00689778,-0.00061195, -0.00724597,0.00302822,-0.00235003,0.00259861,0.00360230,0.01122833,0. 00637163,-0.00048065,-0.00028746,-0.00008024,-0.00001034,-0.00093870,0 .00061073,-0.00104635,0.00250218,0.00008034,0.03528801,0.04886004,0.06 515599,-0.03990073,0.04679486,-0.00627761,-0.00527836,0.00553503,-0.01 047817,-0.00186771,0.00341291,0.00164940,-0.00227872,0.00011888,-0.002 30528,-0.01350109,0.01780655,-0.00613748,0.00049106,-0.00043786,-0.000 05729,0.00008611,-0.00192848,-0.00033896,-0.00030283,-0.00076838,-0.00 000018,0.00174308,-0.00019568,-0.00090089,0.06080920,0.03150171,-0.088 14139,0.00856110,0.01193562,-0.00457738,0.01654877,-0.00560211,-0.0014 0985,0.00099217,0.00052214,0.00006187,-0.00366280,0.01243042,-0.010851 16,0.00513005,-0.00009215,0.00045976,0.00000848,0.00010369,0.00076137, 0.00025134,0.00049344,0.00001854,0.00008817,0.01904507,-0.01915592,0.0 0855689,-0.07033783,0.12283415,-0.00656385,0.01548124,-0.02137531,-0.0 2137668,0.02019765,-0.01431568,0.00633267,0.00234298,-0.00517426,0.001 33619,0.00263114,0.00395729,-0.00237605,-0.00310762,0.00137131,-0.0003 0881,-0.00089356,0.00037345,-0.00010472,0.00016952,0.00020935,-0.00056 629,-0.00224799,0.00014277,-0.00121892,0.00190080,0.00155214,0.0248464 7,-0.03647417,0.03325895\\0.00003233,0.00001395,0.00000470,-0.00002511 ,0.00000121,0.00001383,0.00001960,-0.00000748,-0.00003834,0.00000943,0 .00000512,0.00003263,-0.00001837,-0.00001053,-0.00001866,-0.00000284,0 .00000132,0.00000003,-0.00000035,-0.00000205,-0.00000195,-0.00000727,0 .00000078,0.00000264,-0.00000352,-0.00000070,0.00000309,-0.00000390,-0 .00000162,0.00000203\\\@ The archive entry for this job was punched. VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 0 days 0 hours 12 minutes 35.6 seconds. Elapsed time: 0 days 0 hours 12 minutes 37.8 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 08:49:32 2024.