Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/126955/Gau-72875.inp" -scrdir="/scratch/webmo-1704971/126955/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 72876. 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). 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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; ---------------------------------------------- C4H4SBr(+1) 3-position bromonium arenium furan ---------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 O 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 2 B7 3 A6 4 D5 0 H 1 B8 2 A7 3 D6 0 Br 1 B9 2 A8 3 D7 0 Variables: B1 1.4736 B2 1.64261 B3 1.7859 B4 1.48395 B5 1.08187 B6 1.07985 B7 1.08246 B8 1.09136 B9 2.00248 A1 113.41058 A2 93.00035 A3 108.17927 A4 121.82826 A5 129.77583 A6 121.92746 A7 113.82462 A8 102.5256 D1 -1.18708 D2 1.21082 D3 179.76919 D4 -179.27925 D5 179.04196 D6 131.3482 D7 -116.16569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4736 estimate D2E/DX2 ! ! R2 R(1,5) 1.4839 estimate D2E/DX2 ! ! R3 R(1,9) 1.0914 estimate D2E/DX2 ! ! R4 R(1,10) 2.0025 estimate D2E/DX2 ! ! R5 R(2,3) 1.6426 estimate D2E/DX2 ! ! R6 R(2,8) 1.0825 estimate D2E/DX2 ! ! R7 R(3,4) 1.7859 estimate D2E/DX2 ! ! R8 R(4,5) 1.3327 estimate D2E/DX2 ! ! R9 R(4,7) 1.0799 estimate D2E/DX2 ! ! R10 R(5,6) 1.0819 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.1793 estimate D2E/DX2 ! ! A2 A(2,1,9) 113.8246 estimate D2E/DX2 ! ! A3 A(2,1,10) 102.5256 estimate D2E/DX2 ! ! A4 A(5,1,9) 115.7364 estimate D2E/DX2 ! ! A5 A(5,1,10) 111.0278 estimate D2E/DX2 ! ! A6 A(9,1,10) 104.7106 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.4106 estimate D2E/DX2 ! ! A8 A(1,2,8) 124.6615 estimate D2E/DX2 ! ! A9 A(3,2,8) 121.9275 estimate D2E/DX2 ! ! A10 A(2,3,4) 93.0004 estimate D2E/DX2 ! ! A11 A(3,4,5) 111.5574 estimate D2E/DX2 ! ! A12 A(3,4,7) 118.6597 estimate D2E/DX2 ! ! A13 A(5,4,7) 129.7758 estimate D2E/DX2 ! ! A14 A(1,5,4) 113.8372 estimate D2E/DX2 ! ! A15 A(1,5,6) 121.8283 estimate D2E/DX2 ! ! A16 A(4,5,6) 124.3337 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 1.2108 estimate D2E/DX2 ! ! D2 D(5,1,2,8) -179.0255 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 131.3482 estimate D2E/DX2 ! ! D4 D(9,1,2,8) -48.8881 estimate D2E/DX2 ! ! D5 D(10,1,2,3) -116.1657 estimate D2E/DX2 ! ! D6 D(10,1,2,8) 63.598 estimate D2E/DX2 ! ! D7 D(2,1,5,4) -0.5498 estimate D2E/DX2 ! ! D8 D(2,1,5,6) 179.7692 estimate D2E/DX2 ! ! D9 D(9,1,5,4) -129.6204 estimate D2E/DX2 ! ! D10 D(9,1,5,6) 50.6986 estimate D2E/DX2 ! ! D11 D(10,1,5,4) 111.2148 estimate D2E/DX2 ! ! D12 D(10,1,5,6) -68.4663 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -1.1871 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 179.042 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.8614 estimate D2E/DX2 ! ! D16 D(2,3,4,7) 179.9897 estimate D2E/DX2 ! ! D17 D(3,4,5,1) -0.2745 estimate D2E/DX2 ! ! D18 D(3,4,5,6) 179.3973 estimate D2E/DX2 ! ! D19 D(7,4,5,1) -179.2792 estimate D2E/DX2 ! ! D20 D(7,4,5,6) 0.3926 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= 56 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.473600 3 8 0 1.507390 0.000000 2.126236 4 6 0 2.301616 -0.036948 0.527088 5 6 0 1.409562 -0.029792 -0.462979 6 1 0 1.664721 -0.038889 -1.514289 7 1 0 3.380597 -0.046465 0.484805 8 1 0 -0.890348 0.003672 2.089227 9 1 0 -0.659550 -0.749478 -0.440842 10 35 0 -0.862014 1.754496 -0.434290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473600 0.000000 3 O 2.606358 1.642607 0.000000 4 C 2.361488 2.488913 1.785899 0.000000 5 C 1.483948 2.395431 2.591234 1.332683 0.000000 6 H 2.250751 3.420568 3.644130 2.138424 1.081870 7 H 3.415499 3.522543 2.491056 1.079851 2.187133 8 H 2.271036 1.082465 2.398026 3.553951 3.435762 9 H 1.091359 2.159123 3.441981 3.195793 2.190813 10 Br 2.002482 2.731551 3.904949 3.760595 2.888697 6 7 8 9 10 6 H 0.000000 7 H 2.634514 0.000000 8 H 4.417637 4.562637 0.000000 9 H 2.656965 4.204026 2.649859 0.000000 10 Br 3.281314 4.699782 3.071535 2.512154 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 -0.297128 0.098930 0.811678 2 6 0 -0.950606 -1.165047 0.428499 3 8 0 -2.331219 -0.950311 -0.435188 4 6 0 -2.216532 0.830037 -0.353654 5 6 0 -1.127943 1.220791 0.308409 6 1 0 -0.851249 2.253801 0.472029 7 1 0 -2.983884 1.420862 -0.831329 8 1 0 -0.577148 -2.150640 0.675205 9 1 0 -0.020290 0.150106 1.866100 10 35 0 1.446731 0.000574 -0.167717 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5236556 1.3692703 1.2174189 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 370.8688172933 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= 1.73D-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. SCF Done: E(RB3LYP) = -2803.80627273 A.U. after 15 cycles NFock= 15 Conv=0.77D-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 -- -483.03674 -62.69023 -56.51108 -56.50601 -56.50540 Alpha occ. eigenvalues -- -19.44056 -10.56633 -10.48184 -10.46889 -10.41341 Alpha occ. eigenvalues -- -8.90814 -6.74197 -6.72592 -6.72399 -2.85151 Alpha occ. eigenvalues -- -2.84754 -2.84600 -2.83328 -2.83323 -1.20710 Alpha occ. eigenvalues -- -1.08035 -0.99163 -0.94950 -0.84862 -0.78250 Alpha occ. eigenvalues -- -0.75365 -0.67344 -0.65617 -0.64955 -0.63034 Alpha occ. eigenvalues -- -0.59258 -0.57083 -0.51379 -0.49387 -0.48362 Alpha virt. eigenvalues -- -0.36913 -0.25777 -0.24230 -0.21805 -0.18774 Alpha virt. eigenvalues -- -0.14346 -0.11960 -0.11555 -0.10667 -0.09877 Alpha virt. eigenvalues -- -0.08266 -0.06993 -0.06076 -0.05943 -0.04626 Alpha virt. eigenvalues -- -0.04132 -0.03132 -0.02598 -0.02247 -0.01318 Alpha virt. eigenvalues -- -0.00482 0.00503 0.01104 0.02099 0.03920 Alpha virt. eigenvalues -- 0.04829 0.05728 0.06116 0.07371 0.09416 Alpha virt. eigenvalues -- 0.09967 0.11201 0.12240 0.15513 0.16271 Alpha virt. eigenvalues -- 0.16758 0.17242 0.18040 0.21107 0.21930 Alpha virt. eigenvalues -- 0.22113 0.24267 0.25173 0.26578 0.27617 Alpha virt. eigenvalues -- 0.28127 0.31612 0.32747 0.35769 0.37092 Alpha virt. eigenvalues -- 0.37989 0.39202 0.40766 0.41702 0.44195 Alpha virt. eigenvalues -- 0.45303 0.46614 0.49768 0.51004 0.54216 Alpha virt. eigenvalues -- 0.54477 0.57501 0.58312 0.59829 0.60894 Alpha virt. eigenvalues -- 0.61945 0.66124 0.68960 0.76214 0.79119 Alpha virt. eigenvalues -- 0.85934 0.86485 0.89460 0.93107 0.94668 Alpha virt. eigenvalues -- 0.95550 0.97211 0.98403 0.99325 1.03179 Alpha virt. eigenvalues -- 1.05037 1.08771 1.12746 1.13774 1.20578 Alpha virt. eigenvalues -- 1.23471 1.25128 1.31290 1.38998 1.40245 Alpha virt. eigenvalues -- 1.48686 1.52527 1.53640 1.59901 1.64498 Alpha virt. eigenvalues -- 1.64985 1.67216 1.70595 1.72755 1.75067 Alpha virt. eigenvalues -- 1.77194 1.80114 1.82822 1.83956 1.88014 Alpha virt. eigenvalues -- 1.89586 1.95009 1.99539 2.02905 2.12541 Alpha virt. eigenvalues -- 2.17019 2.26090 2.28238 2.45240 2.49250 Alpha virt. eigenvalues -- 2.50731 2.54829 2.56749 2.60038 2.65800 Alpha virt. eigenvalues -- 2.68553 2.71774 2.77650 2.86301 2.88622 Alpha virt. eigenvalues -- 2.96278 2.98266 3.05141 3.10465 3.13677 Alpha virt. eigenvalues -- 3.15518 3.20550 3.22183 3.23897 3.26651 Alpha virt. eigenvalues -- 3.27769 3.30055 3.35129 3.36868 3.38593 Alpha virt. eigenvalues -- 3.44336 3.45291 3.52279 3.59200 3.65502 Alpha virt. eigenvalues -- 3.70637 3.81625 4.14698 4.24593 4.56826 Alpha virt. eigenvalues -- 4.75864 4.92179 4.96242 6.00437 6.00698 Alpha virt. eigenvalues -- 6.09020 6.09308 6.15269 6.56288 6.59271 Alpha virt. eigenvalues -- 6.65007 6.72163 6.84637 7.07679 7.36319 Alpha virt. eigenvalues -- 7.37422 7.54377 23.40252 23.44170 23.64471 Alpha virt. eigenvalues -- 23.91634 47.84542 49.64806 289.56256 289.57480 Alpha virt. eigenvalues -- 289.773351020.67074 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.176685 0.179844 0.003615 0.011842 0.126801 -0.000285 2 C 0.179844 5.067524 0.273102 -0.032280 0.022097 0.003816 3 O 0.003615 0.273102 7.750178 0.181705 -0.029792 0.001848 4 C 0.011842 -0.032280 0.181705 5.042550 0.410008 -0.008626 5 C 0.126801 0.022097 -0.029792 0.410008 5.175615 0.360708 6 H -0.000285 0.003816 0.001848 -0.008626 0.360708 0.471082 7 H -0.007645 0.006295 -0.012061 0.376377 -0.006011 -0.002083 8 H -0.004859 0.364485 -0.011605 0.006564 -0.005837 0.000001 9 H 0.408003 -0.022560 0.000814 0.001440 -0.032414 -0.002955 10 Br 0.184503 0.031289 -0.009185 0.002993 -0.014120 -0.004074 7 8 9 10 1 C -0.007645 -0.004859 0.408003 0.184503 2 C 0.006295 0.364485 -0.022560 0.031289 3 O -0.012061 -0.011605 0.000814 -0.009185 4 C 0.376377 0.006564 0.001440 0.002993 5 C -0.006011 -0.005837 -0.032414 -0.014120 6 H -0.002083 0.000001 -0.002955 -0.004074 7 H 0.433731 -0.000047 -0.000102 -0.000569 8 H -0.000047 0.397090 -0.002840 0.000122 9 H -0.000102 -0.002840 0.467366 -0.042180 10 Br -0.000569 0.000122 -0.042180 34.605890 Mulliken charges: 1 1 C -0.078506 2 C 0.106389 3 O -0.148619 4 C 0.007425 5 C -0.007055 6 H 0.180566 7 H 0.212115 8 H 0.256927 9 H 0.225428 10 Br 0.245331 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.146922 2 C 0.363315 3 O -0.148619 4 C 0.219540 5 C 0.173511 10 Br 0.245331 Electronic spatial extent (au): = 879.7494 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9283 Y= 0.5367 Z= 2.2543 Tot= 3.7343 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4102 YY= -33.8409 ZZ= -41.3990 XY= -4.4112 XZ= 0.1693 YZ= -2.7200 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8065 YY= 2.3758 ZZ= -5.1823 XY= -4.4112 XZ= 0.1693 YZ= -2.7200 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.6731 YYY= -3.0832 ZZZ= 0.8943 XYY= 0.7342 XXY= 16.1633 XXZ= -14.5951 XZZ= 11.9477 YZZ= -1.0255 YYZ= 3.1860 XYZ= 6.3978 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -589.6211 YYYY= -164.1500 ZZZZ= -91.5902 XXXY= -41.5412 XXXZ= 15.7553 YYYX= -3.9031 YYYZ= -7.3498 ZZZX= -2.7599 ZZZY= -0.6827 XXYY= -133.4276 XXZZ= -125.3686 YYZZ= -50.6167 XXYZ= -16.6454 YYXZ= 0.2506 ZZXY= 0.6445 N-N= 3.708688172933D+02 E-N=-7.415357113314D+03 KE= 2.799293443131D+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 0.013659907 -0.003625083 0.012151286 2 6 0.112583826 0.005025295 0.026379790 3 8 -0.103531945 -0.000003624 -0.131392295 4 6 -0.035737601 0.001482974 0.018784977 5 6 0.006944261 -0.001636129 0.032533662 6 1 0.002960804 -0.000470280 0.000346223 7 1 0.000635902 -0.000011653 0.017978970 8 1 0.005537906 0.000243034 0.012738049 9 1 -0.002036781 -0.000990580 0.002129931 10 35 -0.001016280 -0.000013953 0.008349408 ------------------------------------------------------------------- Cartesian Forces: Max 0.131392295 RMS 0.038761748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.139067934 RMS 0.025262310 Search for a local minimum. Step number 1 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00843 0.00894 0.01460 0.01695 0.02311 Eigenvalues --- 0.05374 0.08219 0.10765 0.14037 0.14857 Eigenvalues --- 0.15196 0.15998 0.16000 0.16000 0.21170 Eigenvalues --- 0.22241 0.22811 0.33348 0.34235 0.34656 Eigenvalues --- 0.35698 0.35769 0.36012 0.56198 RFO step: Lambda=-9.75005888D-02 EMin= 8.42570625D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.524 Iteration 1 RMS(Cart)= 0.04617964 RMS(Int)= 0.00499709 Iteration 2 RMS(Cart)= 0.00517889 RMS(Int)= 0.00046643 Iteration 3 RMS(Cart)= 0.00000742 RMS(Int)= 0.00046638 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78470 -0.02401 0.00000 -0.02891 -0.02927 2.75543 R2 2.80426 -0.00472 0.00000 -0.00844 -0.00925 2.79501 R3 2.06237 0.00105 0.00000 0.00124 0.00124 2.06361 R4 3.78414 -0.00139 0.00000 -0.00305 -0.00305 3.78109 R5 3.10408 -0.13907 0.00000 -0.23369 -0.23315 2.87092 R6 2.04556 0.00269 0.00000 0.00310 0.00310 2.04866 R7 3.37486 -0.07031 0.00000 -0.14863 -0.14795 3.22691 R8 2.51841 -0.03307 0.00000 -0.02590 -0.02610 2.49231 R9 2.04062 -0.00007 0.00000 -0.00008 -0.00008 2.04054 R10 2.04444 0.00037 0.00000 0.00042 0.00042 2.04486 A1 1.88808 -0.00649 0.00000 -0.01767 -0.01893 1.86916 A2 1.98661 0.00134 0.00000 0.00255 0.00309 1.98970 A3 1.78941 -0.00976 0.00000 -0.02305 -0.02260 1.76681 A4 2.01998 0.00435 0.00000 0.01264 0.01303 2.03301 A5 1.93780 0.00847 0.00000 0.01684 0.01664 1.95444 A6 1.82754 0.00122 0.00000 0.00639 0.00602 1.83357 A7 1.97939 -0.00297 0.00000 -0.00240 -0.00231 1.97708 A8 2.17575 0.01542 0.00000 0.02957 0.02952 2.20528 A9 2.12804 -0.01245 0.00000 -0.02717 -0.02722 2.10082 A10 1.62316 0.03609 0.00000 0.06562 0.06753 1.69069 A11 1.94704 -0.01488 0.00000 -0.02233 -0.02204 1.92500 A12 2.07100 -0.01093 0.00000 -0.02623 -0.02638 2.04463 A13 2.26502 0.02578 0.00000 0.04850 0.04835 2.31337 A14 1.98683 -0.01177 0.00000 -0.02326 -0.02430 1.96254 A15 2.12630 0.00893 0.00000 0.01781 0.01833 2.14463 A16 2.17003 0.00284 0.00000 0.00544 0.00596 2.17599 D1 0.02113 -0.00044 0.00000 -0.00017 -0.00022 0.02091 D2 -3.12458 -0.00021 0.00000 -0.00208 -0.00207 -3.12666 D3 2.29246 0.00100 0.00000 0.00391 0.00372 2.29618 D4 -0.85326 0.00123 0.00000 0.00201 0.00187 -0.85138 D5 -2.02747 -0.00257 0.00000 -0.00065 -0.00077 -2.02824 D6 1.10999 -0.00234 0.00000 -0.00256 -0.00262 1.10738 D7 -0.00960 0.00152 0.00000 0.00335 0.00335 -0.00625 D8 3.13756 0.00232 0.00000 0.00493 0.00504 -3.14058 D9 -2.26230 0.00189 0.00000 0.00523 0.00541 -2.25689 D10 0.88486 0.00268 0.00000 0.00681 0.00710 0.89196 D11 1.94106 -0.00929 0.00000 -0.02506 -0.02548 1.91559 D12 -1.19496 -0.00850 0.00000 -0.02348 -0.02379 -1.21875 D13 -0.02072 -0.00065 0.00000 -0.00251 -0.00258 -0.02330 D14 3.12487 -0.00095 0.00000 -0.00081 -0.00100 3.12387 D15 0.01503 0.00146 0.00000 0.00425 0.00435 0.01938 D16 3.14141 0.00020 0.00000 0.00079 0.00108 -3.14069 D17 -0.00479 -0.00153 0.00000 -0.00427 -0.00415 -0.00894 D18 3.13107 -0.00232 0.00000 -0.00585 -0.00583 3.12524 D19 -3.12901 0.00039 0.00000 0.00063 0.00080 -3.12821 D20 0.00685 -0.00040 0.00000 -0.00096 -0.00089 0.00597 Item Value Threshold Converged? Maximum Force 0.139068 0.000450 NO RMS Force 0.025262 0.000300 NO Maximum Displacement 0.199069 0.001800 NO RMS Displacement 0.050356 0.001200 NO Predicted change in Energy=-4.214883D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006893 -0.004506 -0.007565 2 6 0 0.037747 0.005024 1.450189 3 8 0 1.445696 0.010454 2.020893 4 6 0 2.271740 -0.037766 0.527157 5 6 0 1.410814 -0.035380 -0.471955 6 1 0 1.683013 -0.047105 -1.519187 7 1 0 3.350989 -0.045818 0.560986 8 1 0 -0.821569 0.013498 2.111092 9 1 0 -0.663277 -0.754549 -0.432776 10 35 0 -0.870072 1.752744 -0.390278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458112 0.000000 3 O 2.486970 1.519228 0.000000 4 C 2.327351 2.417549 1.707607 0.000000 5 C 1.479055 2.362538 2.493514 1.318872 0.000000 6 H 2.257475 3.395116 3.548493 2.129368 1.082092 7 H 3.392334 3.430865 2.400965 1.079809 2.198034 8 H 2.274946 1.084107 2.269060 3.475634 3.414389 9 H 1.092016 2.148009 3.324679 3.170106 2.195585 10 Br 2.000866 2.695548 3.769895 3.730763 2.899396 6 7 8 9 10 6 H 0.000000 7 H 2.666320 0.000000 8 H 4.410842 4.451582 0.000000 9 H 2.680642 4.195735 2.661995 0.000000 10 Br 3.321466 4.685839 3.046995 2.516165 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 -0.315986 0.119967 0.807529 2 6 0 -0.940822 -1.136686 0.411936 3 8 0 -2.207412 -0.946346 -0.405115 4 6 0 -2.216328 0.760942 -0.373323 5 6 0 -1.167898 1.211635 0.287807 6 1 0 -0.937357 2.258337 0.436769 7 1 0 -3.025621 1.259070 -0.886061 8 1 0 -0.581918 -2.133345 0.642470 9 1 0 -0.051243 0.170602 1.865756 10 35 0 1.431475 0.008027 -0.160620 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7560964 1.4145713 1.2597485 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 376.7340620853 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= 1.59D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126955/Gau-72876.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999932 0.008364 0.002942 -0.007540 Ang= 1.33 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) = -2803.85525455 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 0.004594932 -0.004135312 0.002773822 2 6 0.112385582 0.004091125 0.037809681 3 8 -0.097880268 -0.001006497 -0.115420841 4 6 -0.025263276 0.001928808 0.030229974 5 6 0.001823737 -0.000915591 0.015235238 6 1 0.001502911 -0.000584720 0.000674290 7 1 -0.001384537 0.000033597 0.013942264 8 1 0.005614906 0.000037084 0.008110118 9 1 -0.000936703 0.000057259 0.000895921 10 35 -0.000457284 0.000494247 0.005749531 ------------------------------------------------------------------- Cartesian Forces: Max 0.115420841 RMS 0.036124878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.129982181 RMS 0.022687931 Search for a local minimum. Step number 2 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.90D-02 DEPred=-4.21D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0675D-01 Trust test= 1.16D+00 RLast= 3.02D-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)= 0.06787444 RMS(Int)= 0.04071182 Iteration 2 RMS(Cart)= 0.03674765 RMS(Int)= 0.00775358 Iteration 3 RMS(Cart)= 0.00692673 RMS(Int)= 0.00302151 Iteration 4 RMS(Cart)= 0.00001471 RMS(Int)= 0.00302149 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00302149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75543 -0.00999 -0.05854 0.00000 -0.06079 2.69464 R2 2.79501 -0.00363 -0.01849 0.00000 -0.02414 2.77087 R3 2.06361 0.00019 0.00248 0.00000 0.00248 2.06609 R4 3.78109 -0.00046 -0.00611 0.00000 -0.00611 3.77498 R5 2.87092 -0.12998 -0.46631 0.00000 -0.46236 2.40856 R6 2.04866 0.00049 0.00621 0.00000 0.00621 2.05487 R7 3.22691 -0.06156 -0.29590 0.00000 -0.29087 2.93604 R8 2.49231 -0.01613 -0.05220 0.00000 -0.05324 2.43907 R9 2.04054 -0.00095 -0.00016 0.00000 -0.00016 2.04039 R10 2.04486 -0.00027 0.00084 0.00000 0.00084 2.04570 A1 1.86916 -0.00994 -0.03786 0.00000 -0.04606 1.82310 A2 1.98970 0.00367 0.00618 0.00000 0.00975 1.99946 A3 1.76681 -0.00518 -0.04520 0.00000 -0.04207 1.72474 A4 2.03301 0.00443 0.02606 0.00000 0.02855 2.06156 A5 1.95444 0.00617 0.03328 0.00000 0.03171 1.98615 A6 1.83357 0.00026 0.01204 0.00000 0.00976 1.84332 A7 1.97708 0.00146 -0.00462 0.00000 -0.00356 1.97352 A8 2.20528 0.00936 0.05904 0.00000 0.05850 2.26378 A9 2.10082 -0.01082 -0.05444 0.00000 -0.05496 2.04585 A10 1.69069 0.03430 0.13505 0.00000 0.14652 1.83721 A11 1.92500 -0.01151 -0.04409 0.00000 -0.04172 1.88328 A12 2.04463 -0.00851 -0.05275 0.00000 -0.05392 1.99071 A13 2.31337 0.02000 0.09670 0.00000 0.09547 2.40883 A14 1.96254 -0.01432 -0.04859 0.00000 -0.05535 1.90718 A15 2.14463 0.00884 0.03666 0.00000 0.04003 2.18466 A16 2.17599 0.00548 0.01191 0.00000 0.01529 2.19128 D1 0.02091 -0.00030 -0.00044 0.00000 -0.00083 0.02008 D2 -3.12666 -0.00014 -0.00415 0.00000 -0.00403 -3.13068 D3 2.29618 0.00012 0.00745 0.00000 0.00614 2.30232 D4 -0.85138 0.00028 0.00375 0.00000 0.00295 -0.84844 D5 -2.02824 -0.00103 -0.00153 0.00000 -0.00239 -2.03063 D6 1.10738 -0.00088 -0.00523 0.00000 -0.00558 1.10180 D7 -0.00625 0.00112 0.00669 0.00000 0.00654 0.00029 D8 -3.14058 0.00182 0.01007 0.00000 0.01069 -3.12990 D9 -2.25689 0.00139 0.01083 0.00000 0.01197 -2.24492 D10 0.89196 0.00209 0.01421 0.00000 0.01612 0.90808 D11 1.91559 -0.00744 -0.05095 0.00000 -0.05366 1.86193 D12 -1.21875 -0.00674 -0.04757 0.00000 -0.04951 -1.26826 D13 -0.02330 -0.00061 -0.00516 0.00000 -0.00556 -0.02886 D14 3.12387 -0.00083 -0.00200 0.00000 -0.00320 3.12067 D15 0.01938 0.00117 0.00869 0.00000 0.00923 0.02861 D16 -3.14069 0.00046 0.00216 0.00000 0.00402 -3.13667 D17 -0.00894 -0.00092 -0.00830 0.00000 -0.00741 -0.01635 D18 3.12524 -0.00162 -0.01167 0.00000 -0.01146 3.11378 D19 -3.12821 0.00044 0.00160 0.00000 0.00260 -3.12561 D20 0.00597 -0.00026 -0.00177 0.00000 -0.00144 0.00452 Item Value Threshold Converged? Maximum Force 0.129982 0.000450 NO RMS Force 0.022688 0.000300 NO Maximum Displacement 0.394492 0.001800 NO RMS Displacement 0.105762 0.001200 NO Predicted change in Energy=-8.150658D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020749 -0.013806 -0.024843 2 6 0 0.121917 0.014617 1.397222 3 8 0 1.326982 0.027136 1.812137 4 6 0 2.201805 -0.038284 0.529819 5 6 0 1.410869 -0.046504 -0.490111 6 1 0 1.721141 -0.063192 -1.527098 7 1 0 3.264379 -0.040303 0.721495 8 1 0 -0.663258 0.034306 2.149241 9 1 0 -0.671427 -0.764159 -0.416287 10 35 0 -0.881184 1.746785 -0.303017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425942 0.000000 3 O 2.254422 1.274557 0.000000 4 C 2.250612 2.254134 1.553684 0.000000 5 C 1.466280 2.286298 2.304953 1.290700 0.000000 6 H 2.269480 3.333950 3.363631 2.112479 1.082538 7 H 3.328492 3.214762 2.224310 1.079726 2.214391 8 H 2.279654 1.087391 2.018600 3.291865 3.357784 9 H 1.093328 2.127134 3.096072 3.110864 2.203732 10 Br 1.997634 2.626296 3.508143 3.658539 2.916230 6 7 8 9 10 6 H 0.000000 7 H 2.727321 0.000000 8 H 4.382959 4.179756 0.000000 9 H 2.729403 4.160419 2.686921 0.000000 10 Br 3.398012 4.629147 2.998940 2.522235 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 -0.353748 0.164862 0.796695 2 6 0 -0.930245 -1.070733 0.379243 3 8 0 -1.974560 -0.918521 -0.335412 4 6 0 -2.198761 0.617079 -0.410234 5 6 0 -1.241692 1.189920 0.239209 6 1 0 -1.106045 2.258429 0.347730 7 1 0 -3.063570 0.908055 -0.987510 8 1 0 -0.605793 -2.089950 0.575070 9 1 0 -0.111743 0.216602 1.861647 10 35 0 1.400866 0.018522 -0.146946 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3267712 1.5079991 1.3501879 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 390.3250658923 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= 1.32D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126955/Gau-72876.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999694 0.019757 0.005780 -0.013743 Ang= 2.84 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) = -2803.91615870 A.U. after 13 cycles NFock= 13 Conv=0.37D-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 -0.022217747 -0.004656186 -0.024833587 2 6 0.016465955 0.000192153 0.034506639 3 8 0.008870311 -0.000661188 -0.029278213 4 6 0.008759831 0.002621321 0.046702957 5 6 -0.008081040 -0.000187226 -0.027616514 6 1 -0.001304846 -0.000898048 0.001293271 7 1 -0.002953066 -0.000116667 0.003811381 8 1 -0.000521346 -0.000414887 -0.002446764 9 1 0.001217544 0.001865720 -0.001633231 10 35 -0.000235594 0.002255010 -0.000505938 ------------------------------------------------------------------- Cartesian Forces: Max 0.046702957 RMS 0.014910739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033448173 RMS 0.008255195 Search for a local minimum. Step number 3 out of a maximum of 56 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 --- 0.00749 0.00937 0.01368 0.01686 0.02485 Eigenvalues --- 0.05449 0.08667 0.10465 0.13312 0.13979 Eigenvalues --- 0.14057 0.15954 0.15999 0.16078 0.22098 Eigenvalues --- 0.22766 0.24851 0.33558 0.34652 0.35410 Eigenvalues --- 0.35696 0.35790 0.36035 0.58362 RFO step: Lambda=-9.82428166D-03 EMin= 7.48894601D-03 Quartic linear search produced a step of 0.06548. Iteration 1 RMS(Cart)= 0.04015836 RMS(Int)= 0.00079150 Iteration 2 RMS(Cart)= 0.00088895 RMS(Int)= 0.00025242 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00025242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69464 0.02692 -0.00398 0.07483 0.07102 2.76566 R2 2.77087 0.00947 -0.00158 0.03022 0.02854 2.79940 R3 2.06609 -0.00147 0.00016 -0.00432 -0.00416 2.06193 R4 3.77498 0.00216 -0.00040 0.01561 0.01521 3.79020 R5 2.40856 -0.00659 -0.03028 -0.00372 -0.03380 2.37477 R6 2.05487 -0.00132 0.00041 -0.00373 -0.00332 2.05155 R7 2.93604 -0.02717 -0.01905 -0.15162 -0.17071 2.76533 R8 2.43907 0.03345 -0.00349 0.06141 0.05769 2.49676 R9 2.04039 -0.00223 -0.00001 -0.00624 -0.00625 2.03414 R10 2.04570 -0.00160 0.00006 -0.00454 -0.00449 2.04121 A1 1.82310 -0.01151 -0.00302 -0.05496 -0.05793 1.76517 A2 1.99946 0.00585 0.00064 0.03276 0.03331 2.03277 A3 1.72474 0.00383 -0.00275 0.01678 0.01351 1.73825 A4 2.06156 0.00280 0.00187 0.00537 0.00760 2.06916 A5 1.98615 0.00063 0.00208 -0.00189 -0.00011 1.98604 A6 1.84332 -0.00104 0.00064 0.00544 0.00562 1.84895 A7 1.97352 0.00257 -0.00023 0.00215 0.00217 1.97569 A8 2.26378 -0.00348 0.00383 -0.01923 -0.01555 2.24822 A9 2.04585 0.00091 -0.00360 0.01699 0.01324 2.05909 A10 1.83721 0.01106 0.00959 0.03558 0.04529 1.88250 A11 1.88328 0.00100 -0.00273 0.01801 0.01494 1.89822 A12 1.99071 -0.00485 -0.00353 -0.02986 -0.03325 1.95746 A13 2.40883 0.00386 0.00625 0.01218 0.01856 2.42740 A14 1.90718 -0.00312 -0.00362 -0.00107 -0.00506 1.90212 A15 2.18466 0.00068 0.00262 -0.00578 -0.00298 2.18168 A16 2.19128 0.00244 0.00100 0.00681 0.00800 2.19927 D1 0.02008 0.00027 -0.00005 0.02192 0.02177 0.04185 D2 -3.13068 0.00012 -0.00026 0.00998 0.00965 -3.12103 D3 2.30232 -0.00124 0.00040 0.00770 0.00772 2.31005 D4 -0.84844 -0.00139 0.00019 -0.00424 -0.00440 -0.85284 D5 -2.03063 0.00172 -0.00016 0.03471 0.03462 -1.99601 D6 1.10180 0.00158 -0.00037 0.02277 0.02250 1.12429 D7 0.00029 -0.00039 0.00043 -0.02122 -0.02053 -0.02024 D8 -3.12990 -0.00014 0.00070 -0.01794 -0.01688 3.13641 D9 -2.24492 -0.00023 0.00078 -0.02102 -0.02036 -2.26527 D10 0.90808 0.00002 0.00106 -0.01774 -0.01670 0.89138 D11 1.86193 -0.00187 -0.00351 -0.03198 -0.03545 1.82648 D12 -1.26826 -0.00161 -0.00324 -0.02870 -0.03179 -1.30005 D13 -0.02886 -0.00046 -0.00036 -0.01569 -0.01659 -0.04545 D14 3.12067 -0.00031 -0.00021 -0.00517 -0.00574 3.11492 D15 0.02861 0.00009 0.00060 0.00132 0.00202 0.03063 D16 -3.13667 0.00036 0.00026 0.01221 0.01263 -3.12404 D17 -0.01635 0.00027 -0.00049 0.01268 0.01280 -0.00355 D18 3.11378 -0.00001 -0.00075 0.00928 0.00901 3.12280 D19 -3.12561 0.00010 0.00017 -0.00132 -0.00103 -3.12664 D20 0.00452 -0.00017 -0.00009 -0.00472 -0.00482 -0.00030 Item Value Threshold Converged? Maximum Force 0.033448 0.000450 NO RMS Force 0.008255 0.000300 NO Maximum Displacement 0.132056 0.001800 NO RMS Displacement 0.040278 0.001200 NO Predicted change in Energy=-6.253750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010468 -0.015624 -0.050942 2 6 0 0.155760 0.005601 1.402959 3 8 0 1.359359 0.033222 1.763252 4 6 0 2.189595 -0.029032 0.559832 5 6 0 1.400746 -0.054871 -0.499744 6 1 0 1.722519 -0.084334 -1.530446 7 1 0 3.240816 -0.027090 0.791376 8 1 0 -0.607391 0.018507 2.174991 9 1 0 -0.705511 -0.755927 -0.450218 10 35 0 -0.893453 1.766145 -0.312502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463527 0.000000 3 O 2.273788 1.256672 0.000000 4 C 2.283309 2.201942 1.463348 0.000000 5 C 1.481380 2.274626 2.265087 1.321230 0.000000 6 H 2.279670 3.326813 3.315743 2.142540 1.080163 7 H 3.358642 3.145261 2.118504 1.076420 2.248025 8 H 2.304834 1.085634 2.009441 3.230191 3.345475 9 H 1.091126 2.180820 3.128241 3.151225 2.220417 10 Br 2.005686 2.672671 3.519508 3.672712 2.935048 6 7 8 9 10 6 H 0.000000 7 H 2.774772 0.000000 8 H 4.378278 4.089641 0.000000 9 H 2.741033 4.200744 2.738813 0.000000 10 Br 3.427968 4.639657 3.053472 2.532812 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 -0.334061 0.184108 0.819813 2 6 0 -0.976403 -1.058921 0.390644 3 8 0 -1.990283 -0.869930 -0.327377 4 6 0 -2.205509 0.573942 -0.428872 5 6 0 -1.245049 1.194291 0.233196 6 1 0 -1.125667 2.263895 0.325102 7 1 0 -3.073074 0.814536 -1.018893 8 1 0 -0.681417 -2.083365 0.595823 9 1 0 -0.082481 0.261093 1.878745 10 35 0 1.412887 0.009793 -0.150013 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4414634 1.4815477 1.3397908 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 389.4092706074 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= 1.44D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126955/Gau-72876.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999971 0.007104 0.000037 0.002613 Ang= 0.87 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) = -2803.92187601 A.U. after 11 cycles NFock= 11 Conv=0.82D-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 -0.000564282 -0.001808521 -0.001758740 2 6 -0.017042109 0.000525341 0.008494601 3 8 0.011573220 -0.000112113 -0.004329968 4 6 -0.002925015 0.000981145 0.007493984 5 6 0.005957348 0.001316397 -0.008564478 6 1 -0.000301621 -0.000545722 0.000562833 7 1 0.000715332 -0.000197659 -0.002826084 8 1 -0.000514741 0.000404192 -0.000783640 9 1 0.001077345 0.001036837 0.000442911 10 35 0.002024523 -0.001599898 0.001268580 ------------------------------------------------------------------- Cartesian Forces: Max 0.017042109 RMS 0.004897234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010503123 RMS 0.002654828 Search for a local minimum. Step number 4 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.72D-03 DEPred=-6.25D-03 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 8.4853D-01 7.0695D-01 Trust test= 9.14D-01 RLast= 2.36D-01 DXMaxT set to 7.07D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00731 0.00933 0.01389 0.01690 0.02513 Eigenvalues --- 0.05609 0.08962 0.10019 0.13061 0.13263 Eigenvalues --- 0.14273 0.15991 0.16014 0.16337 0.22453 Eigenvalues --- 0.23622 0.30498 0.31556 0.34173 0.34774 Eigenvalues --- 0.35705 0.35765 0.36035 0.55824 RFO step: Lambda=-1.42357934D-03 EMin= 7.30744998D-03 Quartic linear search produced a step of -0.00079. Iteration 1 RMS(Cart)= 0.01505340 RMS(Int)= 0.00020139 Iteration 2 RMS(Cart)= 0.00018921 RMS(Int)= 0.00007642 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76566 0.00400 -0.00006 0.01897 0.01902 2.78469 R2 2.79940 0.00436 -0.00002 0.01543 0.01541 2.81481 R3 2.06193 -0.00155 0.00000 -0.00492 -0.00491 2.05702 R4 3.79020 -0.00248 -0.00001 -0.01599 -0.01600 3.77420 R5 2.37477 0.01050 0.00003 0.03506 0.03515 2.40991 R6 2.05155 -0.00019 0.00000 -0.00106 -0.00106 2.05049 R7 2.76533 -0.00089 0.00013 -0.02949 -0.02943 2.73590 R8 2.49676 0.00123 -0.00005 0.00824 0.00809 2.50485 R9 2.03414 0.00009 0.00000 -0.00045 -0.00045 2.03369 R10 2.04121 -0.00061 0.00000 -0.00219 -0.00218 2.03903 A1 1.76517 0.00462 0.00005 0.01428 0.01441 1.77958 A2 2.03277 -0.00146 -0.00003 0.00322 0.00307 2.03584 A3 1.73825 -0.00247 -0.00001 -0.01641 -0.01642 1.72183 A4 2.06916 -0.00113 -0.00001 0.00178 0.00160 2.07075 A5 1.98604 -0.00153 0.00000 -0.01234 -0.01226 1.97378 A6 1.84895 0.00155 -0.00000 0.00560 0.00562 1.85457 A7 1.97569 -0.00737 -0.00000 -0.03155 -0.03149 1.94420 A8 2.24822 0.00275 0.00001 0.00915 0.00896 2.25718 A9 2.05909 0.00461 -0.00001 0.02189 0.02167 2.08076 A10 1.88250 0.00306 -0.00004 0.01858 0.01859 1.90109 A11 1.89822 0.00219 -0.00001 0.01126 0.01110 1.90932 A12 1.95746 0.00187 0.00003 0.00931 0.00939 1.96684 A13 2.42740 -0.00406 -0.00001 -0.02043 -0.02039 2.40700 A14 1.90212 -0.00249 0.00000 -0.01260 -0.01266 1.88946 A15 2.18168 0.00113 0.00000 0.00506 0.00509 2.18678 A16 2.19927 0.00136 -0.00001 0.00758 0.00761 2.20688 D1 0.04185 -0.00066 -0.00002 0.00267 0.00264 0.04449 D2 -3.12103 -0.00084 -0.00001 -0.02631 -0.02632 3.13584 D3 2.31005 0.00065 -0.00001 0.01879 0.01884 2.32889 D4 -0.85284 0.00046 0.00000 -0.01019 -0.01011 -0.86295 D5 -1.99601 0.00039 -0.00003 0.01664 0.01663 -1.97938 D6 1.12429 0.00020 -0.00002 -0.01235 -0.01232 1.11197 D7 -0.02024 0.00043 0.00002 -0.00699 -0.00692 -0.02716 D8 3.13641 0.00031 0.00001 -0.00998 -0.00992 3.12649 D9 -2.26527 -0.00080 0.00002 -0.02470 -0.02470 -2.28997 D10 0.89138 -0.00091 0.00001 -0.02768 -0.02770 0.86368 D11 1.82648 -0.00053 0.00003 -0.02245 -0.02240 1.80408 D12 -1.30005 -0.00064 0.00003 -0.02544 -0.02540 -1.32545 D13 -0.04545 0.00047 0.00001 0.00135 0.00139 -0.04406 D14 3.11492 0.00064 0.00000 0.02700 0.02713 -3.14113 D15 0.03063 0.00007 -0.00000 -0.00518 -0.00524 0.02539 D16 -3.12404 -0.00014 -0.00001 0.00247 0.00257 -3.12147 D17 -0.00355 -0.00036 -0.00001 0.00754 0.00750 0.00395 D18 3.12280 -0.00025 -0.00001 0.01054 0.01051 3.13331 D19 -3.12664 -0.00017 0.00000 -0.00378 -0.00375 -3.13039 D20 -0.00030 -0.00006 0.00000 -0.00078 -0.00073 -0.00103 Item Value Threshold Converged? Maximum Force 0.010503 0.000450 NO RMS Force 0.002655 0.000300 NO Maximum Displacement 0.043430 0.001800 NO RMS Displacement 0.015069 0.001200 NO Predicted change in Energy=-7.202076D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011935 -0.024887 -0.051887 2 6 0 0.138804 -0.003071 1.413815 3 8 0 1.367142 0.033434 1.754652 4 6 0 2.186986 -0.019838 0.562566 5 6 0 1.405790 -0.057930 -0.507601 6 1 0 1.729245 -0.094245 -1.536347 7 1 0 3.240426 -0.012501 0.782518 8 1 0 -0.625563 0.028339 2.183321 9 1 0 -0.708450 -0.754993 -0.460177 10 35 0 -0.870471 1.762290 -0.292304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473594 0.000000 3 O 2.273508 1.275271 0.000000 4 C 2.283162 2.218097 1.447774 0.000000 5 C 1.489534 2.302196 2.264428 1.325510 0.000000 6 H 2.289135 3.352800 3.313321 2.149535 1.079008 7 H 3.357713 3.165230 2.111006 1.076183 2.243292 8 H 2.318518 1.085073 2.038297 3.246474 3.372670 9 H 1.088526 2.189765 3.136107 3.157531 2.226692 10 Br 1.997220 2.654426 3.490828 3.640717 2.922485 6 7 8 9 10 6 H 0.000000 7 H 2.769022 0.000000 8 H 4.404097 4.112151 0.000000 9 H 2.745375 4.205854 2.758362 0.000000 10 Br 3.428248 4.604845 3.032373 2.528072 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 -0.328714 0.183796 0.833280 2 6 0 -0.955904 -1.078177 0.402539 3 8 0 -1.974786 -0.863686 -0.333796 4 6 0 -2.187995 0.564657 -0.435913 5 6 0 -1.241553 1.200446 0.240102 6 1 0 -1.133490 2.269339 0.340347 7 1 0 -3.049218 0.814371 -1.030981 8 1 0 -0.644435 -2.100328 0.591156 9 1 0 -0.070997 0.265846 1.887670 10 35 0 1.399469 0.012455 -0.153082 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3474226 1.5033251 1.3584064 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 390.2484506940 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= 1.52D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126955/Gau-72876.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000941 -0.000481 -0.001188 Ang= -0.18 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) = -2803.92245181 A.U. after 11 cycles NFock= 11 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 0.002119727 -0.003216997 0.001127207 2 6 0.006327464 0.002412697 -0.001653062 3 8 -0.007165237 0.000306431 -0.000786143 4 6 -0.004980488 -0.000660870 0.001739563 5 6 0.001868037 0.001023763 0.000321870 6 1 -0.000471749 -0.000203209 -0.000053474 7 1 0.000778865 0.000012832 -0.001825855 8 1 0.001059362 -0.000638394 0.000353715 9 1 0.000206863 0.000010908 -0.000221274 10 35 0.000257156 0.000952839 0.000997455 ------------------------------------------------------------------- Cartesian Forces: Max 0.007165237 RMS 0.002291930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007432376 RMS 0.001478908 Search for a local minimum. Step number 5 out of a maximum of 56 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= -5.76D-04 DEPred=-7.20D-04 R= 8.00D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.1890D+00 3.2438D-01 Trust test= 8.00D-01 RLast= 1.08D-01 DXMaxT set to 7.07D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00721 0.00959 0.01385 0.01682 0.02493 Eigenvalues --- 0.05323 0.07931 0.09977 0.12333 0.13333 Eigenvalues --- 0.14206 0.15987 0.16042 0.16982 0.21662 Eigenvalues --- 0.23051 0.31436 0.33797 0.34691 0.35636 Eigenvalues --- 0.35760 0.36026 0.45270 0.58123 RFO step: Lambda=-2.92218800D-04 EMin= 7.20664836D-03 Quartic linear search produced a step of -0.15606. Iteration 1 RMS(Cart)= 0.00838317 RMS(Int)= 0.00006542 Iteration 2 RMS(Cart)= 0.00006815 RMS(Int)= 0.00002276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78469 -0.00182 -0.00297 0.00413 0.00116 2.78584 R2 2.81481 -0.00229 -0.00240 0.00066 -0.00174 2.81308 R3 2.05702 -0.00006 0.00077 -0.00193 -0.00116 2.05586 R4 3.77420 0.00062 0.00250 -0.00149 0.00101 3.77521 R5 2.40991 -0.00743 -0.00549 -0.01011 -0.01561 2.39431 R6 2.05049 -0.00051 0.00017 -0.00153 -0.00137 2.04912 R7 2.73590 -0.00041 0.00459 -0.01318 -0.00858 2.72732 R8 2.50485 -0.00252 -0.00126 0.00017 -0.00108 2.50377 R9 2.03369 0.00039 0.00007 0.00065 0.00072 2.03441 R10 2.03903 -0.00008 0.00034 -0.00104 -0.00070 2.03833 A1 1.77958 0.00036 -0.00225 0.00488 0.00260 1.78218 A2 2.03584 0.00042 -0.00048 0.00638 0.00590 2.04174 A3 1.72183 -0.00164 0.00256 -0.01689 -0.01433 1.70750 A4 2.07075 -0.00016 -0.00025 0.00117 0.00092 2.07167 A5 1.97378 -0.00007 0.00191 -0.00653 -0.00464 1.96914 A6 1.85457 0.00080 -0.00088 0.00715 0.00630 1.86087 A7 1.94420 0.00124 0.00491 -0.00575 -0.00088 1.94332 A8 2.25718 0.00041 -0.00140 0.00531 0.00391 2.26109 A9 2.08076 -0.00163 -0.00338 0.00089 -0.00249 2.07827 A10 1.90109 -0.00076 -0.00290 0.00392 0.00099 1.90208 A11 1.90932 0.00117 -0.00173 0.00815 0.00641 1.91573 A12 1.96684 0.00139 -0.00147 0.01147 0.00999 1.97683 A13 2.40700 -0.00256 0.00318 -0.01966 -0.01648 2.39052 A14 1.88946 -0.00200 0.00198 -0.01142 -0.00945 1.88001 A15 2.18678 0.00053 -0.00079 0.00270 0.00189 2.18866 A16 2.20688 0.00147 -0.00119 0.00884 0.00763 2.21451 D1 0.04449 -0.00040 -0.00041 0.00161 0.00119 0.04568 D2 3.13584 -0.00002 0.00411 0.01241 0.01653 -3.13082 D3 2.32889 -0.00001 -0.00294 0.01186 0.00892 2.33781 D4 -0.86295 0.00036 0.00158 0.02266 0.02426 -0.83869 D5 -1.97938 0.00009 -0.00260 0.01242 0.00980 -1.96958 D6 1.11197 0.00047 0.00192 0.02322 0.02513 1.13710 D7 -0.02716 0.00068 0.00108 0.00670 0.00775 -0.01941 D8 3.12649 0.00057 0.00155 -0.00371 -0.00217 3.12432 D9 -2.28997 -0.00009 0.00385 -0.00710 -0.00326 -2.29322 D10 0.86368 -0.00019 0.00432 -0.01751 -0.01318 0.85050 D11 1.80408 -0.00104 0.00350 -0.01225 -0.00876 1.79532 D12 -1.32545 -0.00114 0.00396 -0.02266 -0.01868 -1.34413 D13 -0.04406 0.00012 -0.00022 -0.00856 -0.00878 -0.05285 D14 -3.14113 -0.00027 -0.00423 -0.01830 -0.02251 3.11954 D15 0.02539 0.00033 0.00082 0.01339 0.01429 0.03969 D16 -3.12147 -0.00010 -0.00040 0.00773 0.00726 -3.11421 D17 0.00395 -0.00060 -0.00117 -0.01188 -0.01304 -0.00909 D18 3.13331 -0.00051 -0.00164 -0.00137 -0.00299 3.13032 D19 -3.13039 -0.00003 0.00058 -0.00428 -0.00373 -3.13412 D20 -0.00103 0.00007 0.00011 0.00623 0.00633 0.00529 Item Value Threshold Converged? Maximum Force 0.007432 0.000450 NO RMS Force 0.001479 0.000300 NO Maximum Displacement 0.026930 0.001800 NO RMS Displacement 0.008404 0.001200 NO Predicted change in Energy=-1.674879D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009327 -0.029279 -0.053404 2 6 0 0.139133 0.001973 1.412975 3 8 0 1.359060 0.047685 1.752107 4 6 0 2.178795 -0.019225 0.566156 5 6 0 1.407176 -0.058049 -0.510205 6 1 0 1.731508 -0.100724 -1.538042 7 1 0 3.234312 -0.012465 0.777891 8 1 0 -0.623177 0.020328 2.183923 9 1 0 -0.705428 -0.757766 -0.463653 10 35 0 -0.860077 1.764118 -0.279190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474206 0.000000 3 O 2.266777 1.267013 0.000000 4 C 2.274166 2.208568 1.443234 0.000000 5 C 1.488616 2.304378 2.265293 1.324936 0.000000 6 H 2.289053 3.354803 3.314487 2.152755 1.078638 7 H 3.348511 3.159695 2.114068 1.076565 2.236000 8 H 2.320539 1.084350 2.028910 3.235704 3.374434 9 H 1.087913 2.193677 3.133761 3.150347 2.225952 10 Br 1.997755 2.639507 3.463651 3.623487 2.917892 6 7 8 9 10 6 H 0.000000 7 H 2.762200 0.000000 8 H 4.405930 4.105876 0.000000 9 H 2.743113 4.197434 2.760771 0.000000 10 Br 3.432004 4.586685 3.027185 2.533345 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 -0.332080 0.196139 0.838576 2 6 0 -0.946901 -1.073342 0.409982 3 8 0 -1.952165 -0.870776 -0.334152 4 6 0 -2.179658 0.550539 -0.439190 5 6 0 -1.242814 1.204958 0.231268 6 1 0 -1.143230 2.274690 0.327280 7 1 0 -3.038833 0.800556 -1.037774 8 1 0 -0.641956 -2.092986 0.617704 9 1 0 -0.076594 0.290010 1.891890 10 35 0 1.392190 0.012119 -0.153420 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3251410 1.5187034 1.3715952 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 391.3180081599 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= 1.52D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126955/Gau-72876.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999990 0.004295 0.000377 -0.001190 Ang= 0.51 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) = -2803.92261318 A.U. after 10 cycles NFock= 10 Conv=0.59D-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 0.000611642 -0.002587627 0.000377497 2 6 -0.002101056 0.001008876 -0.004352425 3 8 0.002080892 -0.000447967 0.002384407 4 6 -0.000167273 0.000602746 -0.000641539 5 6 -0.000128670 -0.000070379 0.002376217 6 1 -0.000153003 -0.000191394 -0.000063504 7 1 0.000321072 0.000141936 -0.000707682 8 1 0.000146673 0.000119865 0.000151739 9 1 -0.000237761 0.000146233 -0.000223949 10 35 -0.000372516 0.001277711 0.000699239 ------------------------------------------------------------------- Cartesian Forces: Max 0.004352425 RMS 0.001309078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002669475 RMS 0.000751678 Search for a local minimum. Step number 6 out of a maximum of 56 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= -1.61D-04 DEPred=-1.67D-04 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 6.81D-02 DXNew= 1.1890D+00 2.0442D-01 Trust test= 9.63D-01 RLast= 6.81D-02 DXMaxT set to 7.07D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00763 0.00956 0.01292 0.01680 0.02467 Eigenvalues --- 0.04528 0.06435 0.10167 0.12366 0.13837 Eigenvalues --- 0.14782 0.15953 0.16031 0.16146 0.22471 Eigenvalues --- 0.27919 0.33127 0.34592 0.34886 0.35654 Eigenvalues --- 0.35755 0.36010 0.52017 0.57324 RFO step: Lambda=-1.50741605D-04 EMin= 7.63359765D-03 Quartic linear search produced a step of -0.03677. Iteration 1 RMS(Cart)= 0.01095873 RMS(Int)= 0.00008833 Iteration 2 RMS(Cart)= 0.00009387 RMS(Int)= 0.00003166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78584 -0.00216 -0.00004 -0.00323 -0.00326 2.78259 R2 2.81308 -0.00069 0.00006 -0.00169 -0.00161 2.81147 R3 2.05586 0.00014 0.00004 -0.00057 -0.00053 2.05533 R4 3.77521 0.00123 -0.00004 0.00771 0.00767 3.78288 R5 2.39431 0.00267 0.00057 0.00333 0.00389 2.39820 R6 2.04912 0.00001 0.00005 -0.00084 -0.00079 2.04834 R7 2.72732 0.00041 0.00032 -0.00642 -0.00613 2.72119 R8 2.50377 -0.00075 0.00004 -0.00074 -0.00070 2.50306 R9 2.03441 0.00018 -0.00003 0.00075 0.00072 2.03513 R10 2.03833 0.00002 0.00003 -0.00048 -0.00045 2.03788 A1 1.78218 -0.00044 -0.00010 -0.00112 -0.00126 1.78092 A2 2.04174 0.00040 -0.00022 0.00793 0.00770 2.04944 A3 1.70750 -0.00098 0.00053 -0.01903 -0.01854 1.68896 A4 2.07167 0.00034 -0.00003 0.00559 0.00553 2.07720 A5 1.96914 0.00023 0.00017 -0.00393 -0.00383 1.96531 A6 1.86087 0.00022 -0.00023 0.00559 0.00540 1.86626 A7 1.94332 0.00096 0.00003 0.00223 0.00224 1.94556 A8 2.26109 -0.00025 -0.00014 0.00162 0.00148 2.26257 A9 2.07827 -0.00070 0.00009 -0.00364 -0.00354 2.07473 A10 1.90208 -0.00144 -0.00004 -0.00285 -0.00296 1.89912 A11 1.91573 -0.00029 -0.00024 0.00316 0.00287 1.91860 A12 1.97683 0.00090 -0.00037 0.01031 0.00996 1.98680 A13 2.39052 -0.00062 0.00061 -0.01337 -0.01275 2.37777 A14 1.88001 0.00123 0.00035 -0.00057 -0.00025 1.87976 A15 2.18866 -0.00078 -0.00007 -0.00231 -0.00238 2.18628 A16 2.21451 -0.00044 -0.00028 0.00287 0.00259 2.21710 D1 0.04568 -0.00028 -0.00004 -0.00732 -0.00737 0.03832 D2 -3.13082 -0.00017 -0.00061 0.00006 -0.00054 -3.13136 D3 2.33781 0.00007 -0.00033 0.00501 0.00470 2.34251 D4 -0.83869 0.00019 -0.00089 0.01239 0.01153 -0.82716 D5 -1.96958 -0.00012 -0.00036 0.00287 0.00246 -1.96712 D6 1.13710 -0.00000 -0.00092 0.01025 0.00929 1.14639 D7 -0.01941 0.00015 -0.00028 -0.00563 -0.00590 -0.02531 D8 3.12432 0.00034 0.00008 0.00096 0.00106 3.12537 D9 -2.29322 -0.00024 0.00012 -0.01958 -0.01947 -2.31270 D10 0.85050 -0.00005 0.00048 -0.01299 -0.01251 0.83799 D11 1.79532 -0.00110 0.00032 -0.02901 -0.02868 1.76664 D12 -1.34413 -0.00091 0.00069 -0.02242 -0.02172 -1.36585 D13 -0.05285 0.00030 0.00032 0.01657 0.01690 -0.03595 D14 3.11954 0.00020 0.00083 0.00996 0.01080 3.13034 D15 0.03969 -0.00024 -0.00053 -0.02065 -0.02117 0.01851 D16 -3.11421 -0.00033 -0.00027 -0.01478 -0.01494 -3.12915 D17 -0.00909 -0.00002 0.00048 0.01518 0.01571 0.00662 D18 3.13032 -0.00021 0.00011 0.00846 0.00858 3.13891 D19 -3.13412 0.00009 0.00014 0.00698 0.00717 -3.12695 D20 0.00529 -0.00010 -0.00023 0.00025 0.00004 0.00534 Item Value Threshold Converged? Maximum Force 0.002669 0.000450 NO RMS Force 0.000752 0.000300 NO Maximum Displacement 0.037511 0.001800 NO RMS Displacement 0.010982 0.001200 NO Predicted change in Energy=-7.572736D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009398 -0.037584 -0.056405 2 6 0 0.136361 0.002048 1.408308 3 8 0 1.357104 0.043420 1.752723 4 6 0 2.175604 -0.012328 0.569284 5 6 0 1.407686 -0.066094 -0.508623 6 1 0 1.732610 -0.112929 -1.535840 7 1 0 3.233431 0.005502 0.770525 8 1 0 -0.625848 0.023684 2.178686 9 1 0 -0.709991 -0.758987 -0.470761 10 35 0 -0.845586 1.769865 -0.259340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472482 0.000000 3 O 2.268664 1.269073 0.000000 4 C 2.272962 2.205148 1.439992 0.000000 5 C 1.487764 2.301203 2.264561 1.324565 0.000000 6 H 2.286700 3.351006 3.313624 2.153582 1.078399 7 H 3.346881 3.162060 2.118196 1.076947 2.230401 8 H 2.319353 1.083933 2.028283 3.231037 3.371194 9 H 1.087632 2.196904 3.140163 3.156874 2.228473 10 Br 2.001816 2.621155 3.446862 3.604223 2.917212 6 7 8 9 10 6 H 0.000000 7 H 2.754235 0.000000 8 H 4.402124 4.108197 0.000000 9 H 2.741913 4.204261 2.763914 0.000000 10 Br 3.438236 4.562015 3.006893 2.541295 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 -0.334579 0.207386 0.849912 2 6 0 -0.932914 -1.067173 0.418986 3 8 0 -1.939732 -0.877968 -0.330058 4 6 0 -2.167600 0.538585 -0.452663 5 6 0 -1.248832 1.204450 0.230682 6 1 0 -1.158389 2.274914 0.324876 7 1 0 -3.016287 0.791418 -1.065541 8 1 0 -0.621922 -2.083663 0.630988 9 1 0 -0.076991 0.309599 1.901646 10 35 0 1.385571 0.012342 -0.155229 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2895319 1.5302179 1.3835695 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 391.9671251676 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= 1.52D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126955/Gau-72876.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999992 0.003649 0.000197 -0.001316 Ang= 0.45 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) = -2803.92269824 A.U. after 10 cycles NFock= 10 Conv=0.56D-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 0.001086287 -0.002129766 0.000500094 2 6 -0.001786550 -0.000337685 -0.002522906 3 8 0.001158267 0.001684235 0.001591083 4 6 0.001531171 -0.001156339 -0.001548527 5 6 -0.001084311 0.000733942 0.001429684 6 1 0.000162649 -0.000012418 -0.000110612 7 1 -0.000112246 -0.000008015 0.000216242 8 1 -0.000116900 -0.000155405 0.000149643 9 1 -0.000462446 0.000433850 -0.000107588 10 35 -0.000375921 0.000947601 0.000402889 ------------------------------------------------------------------- Cartesian Forces: Max 0.002522906 RMS 0.001063928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001952255 RMS 0.000539462 Search for a local minimum. Step number 7 out of a maximum of 56 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= -8.51D-05 DEPred=-7.57D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.73D-02 DXNew= 1.1890D+00 2.0192D-01 Trust test= 1.12D+00 RLast= 6.73D-02 DXMaxT set to 7.07D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00477 0.00973 0.01676 0.02315 0.02457 Eigenvalues --- 0.03278 0.06528 0.10330 0.12322 0.13875 Eigenvalues --- 0.14995 0.15985 0.16057 0.17155 0.23012 Eigenvalues --- 0.28544 0.31832 0.33595 0.34662 0.35654 Eigenvalues --- 0.35775 0.36050 0.51750 0.61891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-2.47259157D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.16591 -1.16591 Iteration 1 RMS(Cart)= 0.02914619 RMS(Int)= 0.00068801 Iteration 2 RMS(Cart)= 0.00064041 RMS(Int)= 0.00017436 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00017436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78259 -0.00145 -0.00380 -0.00264 -0.00639 2.77619 R2 2.81147 -0.00029 -0.00188 -0.00061 -0.00238 2.80908 R3 2.05533 0.00005 -0.00062 -0.00137 -0.00199 2.05334 R4 3.78288 0.00097 0.00895 0.01035 0.01930 3.80218 R5 2.39820 0.00195 0.00454 0.00549 0.00995 2.40815 R6 2.04834 0.00019 -0.00092 -0.00081 -0.00173 2.04661 R7 2.72119 0.00091 -0.00714 -0.00683 -0.01407 2.70712 R8 2.50306 -0.00007 -0.00082 0.00054 -0.00027 2.50279 R9 2.03513 -0.00007 0.00084 0.00046 0.00130 2.03643 R10 2.03788 0.00015 -0.00053 -0.00044 -0.00097 2.03691 A1 1.78092 0.00001 -0.00147 0.00116 -0.00064 1.78028 A2 2.04944 0.00016 0.00898 0.00970 0.01842 2.06786 A3 1.68896 -0.00077 -0.02161 -0.02648 -0.04816 1.64080 A4 2.07720 0.00023 0.00644 0.00648 0.01266 2.08986 A5 1.96531 0.00022 -0.00446 -0.00400 -0.00891 1.95640 A6 1.86626 -0.00002 0.00629 0.00624 0.01279 1.87905 A7 1.94556 0.00032 0.00261 -0.00201 0.00035 1.94592 A8 2.26257 -0.00015 0.00172 0.00310 0.00483 2.26740 A9 2.07473 -0.00018 -0.00413 -0.00181 -0.00593 2.06880 A10 1.89912 -0.00056 -0.00345 -0.00178 -0.00566 1.89346 A11 1.91860 -0.00066 0.00334 0.00303 0.00610 1.92470 A12 1.98680 0.00009 0.01161 0.01150 0.02314 2.00994 A13 2.37777 0.00056 -0.01487 -0.01471 -0.02954 2.34823 A14 1.87976 0.00089 -0.00029 -0.00242 -0.00275 1.87701 A15 2.18628 -0.00032 -0.00278 -0.00096 -0.00374 2.18254 A16 2.21710 -0.00057 0.00302 0.00351 0.00653 2.22363 D1 0.03832 0.00008 -0.00859 0.04165 0.03313 0.07145 D2 -3.13136 -0.00012 -0.00063 0.01047 0.00989 -3.12147 D3 2.34251 0.00051 0.00548 0.05877 0.06442 2.40693 D4 -0.82716 0.00031 0.01344 0.02760 0.04118 -0.78599 D5 -1.96712 0.00007 0.00287 0.05326 0.05584 -1.91128 D6 1.14639 -0.00013 0.01083 0.02209 0.03260 1.17899 D7 -0.02531 0.00030 -0.00688 -0.00008 -0.00706 -0.03238 D8 3.12537 0.00025 0.00124 -0.01577 -0.01465 3.11072 D9 -2.31270 -0.00010 -0.02270 -0.01945 -0.04223 -2.35493 D10 0.83799 -0.00015 -0.01459 -0.03514 -0.04982 0.78817 D11 1.76664 -0.00050 -0.03344 -0.03063 -0.06401 1.70263 D12 -1.36585 -0.00055 -0.02532 -0.04632 -0.07160 -1.43745 D13 -0.03595 -0.00041 0.01970 -0.06448 -0.04484 -0.08079 D14 3.13034 -0.00023 0.01259 -0.03715 -0.02473 3.10561 D15 0.01851 0.00062 -0.02469 0.06488 0.04023 0.05875 D16 -3.12915 0.00017 -0.01742 0.04097 0.02314 -3.10600 D17 0.00662 -0.00056 0.01832 -0.03627 -0.01803 -0.01141 D18 3.13891 -0.00051 0.01001 -0.02025 -0.01028 3.12863 D19 -3.12695 0.00003 0.00836 -0.00482 0.00336 -3.12359 D20 0.00534 0.00008 0.00005 0.01120 0.01111 0.01645 Item Value Threshold Converged? Maximum Force 0.001952 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.115917 0.001800 NO RMS Displacement 0.029279 0.001200 NO Predicted change in Energy=-1.277597D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008487 -0.057263 -0.064549 2 6 0 0.128488 -0.003760 1.397171 3 8 0 1.349982 0.087753 1.748612 4 6 0 2.168057 -0.003687 0.576186 5 6 0 1.410344 -0.080912 -0.507326 6 1 0 1.738000 -0.147834 -1.532023 7 1 0 3.230278 0.027211 0.755135 8 1 0 -0.633717 0.011921 2.166409 9 1 0 -0.718635 -0.759210 -0.493058 10 35 0 -0.812336 1.782378 -0.198000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469099 0.000000 3 O 2.270248 1.274337 0.000000 4 C 2.269528 2.198603 1.432547 0.000000 5 C 1.486503 2.297001 2.263040 1.324421 0.000000 6 H 2.282958 3.345364 3.311892 2.156449 1.077887 7 H 3.341948 3.167692 2.127481 1.077632 2.217580 8 H 2.317946 1.083019 2.028637 3.221644 3.366847 9 H 1.086581 2.204833 3.165693 3.169714 2.234467 10 Br 2.012029 2.572938 3.366997 3.559794 2.916819 6 7 8 9 10 6 H 0.000000 7 H 2.736536 0.000000 8 H 4.396471 4.113683 0.000000 9 H 2.736473 4.215491 2.770310 0.000000 10 Br 3.465480 4.509080 2.959198 2.560373 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 -0.342947 0.255197 0.876529 2 6 0 -0.893491 -1.045462 0.472252 3 8 0 -1.869117 -0.908619 -0.336055 4 6 0 -2.149377 0.489127 -0.477296 5 6 0 -1.272355 1.204871 0.210188 6 1 0 -1.220183 2.278753 0.286976 7 1 0 -2.984396 0.726763 -1.115704 8 1 0 -0.566627 -2.046870 0.723791 9 1 0 -0.076946 0.403645 1.919537 10 35 0 1.364289 0.013836 -0.160463 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1684213 1.5694009 1.4232019 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 394.0321330027 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= 1.52D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126955/Gau-72876.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999846 0.016454 0.000653 -0.006123 Ang= 2.01 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) = -2803.92262560 A.U. after 11 cycles NFock= 11 Conv=0.63D-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 0.002274323 -0.003122543 -0.000059153 2 6 -0.000410838 0.004483091 0.000635058 3 8 -0.000281858 -0.003295292 0.001434753 4 6 0.004447304 0.001477774 -0.004633350 5 6 -0.003460196 -0.000206174 0.000628630 6 1 0.000760790 -0.000118559 -0.000173055 7 1 -0.000865710 0.000122529 0.002411973 8 1 -0.000618727 -0.000472553 0.000172065 9 1 -0.000817412 0.001144232 -0.000357267 10 35 -0.001027676 -0.000012506 -0.000059653 ------------------------------------------------------------------- Cartesian Forces: Max 0.004633350 RMS 0.001961631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003172747 RMS 0.000867209 Search for a local minimum. Step number 8 out of a maximum of 56 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= 7.26D-05 DEPred=-1.28D-04 R=-5.69D-01 Trust test=-5.69D-01 RLast= 1.89D-01 DXMaxT set to 3.53D-01 ITU= -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00597 0.01184 0.01694 0.02097 0.02705 Eigenvalues --- 0.03641 0.06915 0.10563 0.12272 0.13030 Eigenvalues --- 0.14200 0.15982 0.16054 0.18917 0.23911 Eigenvalues --- 0.26314 0.30761 0.33516 0.34633 0.35692 Eigenvalues --- 0.35806 0.36121 0.50504 0.64331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-3.22061522D-04. EnCoef did 8 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.45370 0.28936 0.25694 Iteration 1 RMS(Cart)= 0.01364737 RMS(Int)= 0.00020124 Iteration 2 RMS(Cart)= 0.00015732 RMS(Int)= 0.00009583 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77619 0.00056 0.00433 -0.00311 0.00119 2.77738 R2 2.80908 -0.00008 0.00172 -0.00161 0.00007 2.80915 R3 2.05334 -0.00006 0.00122 -0.00057 0.00065 2.05400 R4 3.80218 0.00040 -0.01252 0.00919 -0.00333 3.79886 R5 2.40815 0.00042 -0.00643 0.00379 -0.00262 2.40553 R6 2.04661 0.00055 0.00115 0.00011 0.00126 2.04787 R7 2.70712 0.00189 0.00926 0.00194 0.01124 2.71836 R8 2.50279 0.00111 0.00033 0.00028 0.00061 2.50341 R9 2.03643 -0.00045 -0.00089 -0.00006 -0.00095 2.03548 R10 2.03691 0.00040 0.00064 0.00024 0.00089 2.03780 A1 1.78028 0.00031 0.00068 0.00102 0.00179 1.78207 A2 2.06786 0.00012 -0.01204 0.00878 -0.00307 2.06479 A3 1.64080 -0.00036 0.03107 -0.01893 0.01222 1.65302 A4 2.08986 0.00032 -0.00834 0.00723 -0.00088 2.08898 A5 1.95640 0.00060 0.00585 -0.00193 0.00417 1.96057 A6 1.87905 -0.00104 -0.00837 -0.00206 -0.01061 1.86844 A7 1.94592 -0.00026 -0.00077 0.00107 0.00009 1.94601 A8 2.26740 -0.00018 -0.00302 0.00134 -0.00179 2.26560 A9 2.06880 0.00050 0.00415 -0.00135 0.00268 2.07148 A10 1.89346 0.00057 0.00385 -0.00137 0.00248 1.89594 A11 1.92470 -0.00117 -0.00407 -0.00052 -0.00460 1.92010 A12 2.00994 -0.00199 -0.01520 0.00242 -0.01276 1.99718 A13 2.34823 0.00317 0.01941 -0.00189 0.01755 2.36578 A14 1.87701 0.00066 0.00157 0.00110 0.00257 1.87958 A15 2.18254 0.00035 0.00266 -0.00048 0.00223 2.18477 A16 2.22363 -0.00101 -0.00423 -0.00061 -0.00479 2.21884 D1 0.07145 -0.00103 -0.01621 -0.01448 -0.03074 0.04071 D2 -3.12147 0.00021 -0.00526 0.01097 0.00566 -3.11581 D3 2.40693 -0.00019 -0.03640 0.00378 -0.03275 2.37418 D4 -0.78599 0.00105 -0.02546 0.02923 0.00365 -0.78234 D5 -1.91128 -0.00161 -0.03114 -0.00768 -0.03864 -1.94992 D6 1.17899 -0.00037 -0.02019 0.01777 -0.00224 1.17674 D7 -0.03238 0.00033 0.00538 0.00802 0.01343 -0.01895 D8 3.11072 0.00029 0.00773 0.00426 0.01203 3.12275 D9 -2.35493 -0.00040 0.02807 -0.01139 0.01674 -2.33819 D10 0.78817 -0.00044 0.03043 -0.01515 0.01534 0.80351 D11 1.70263 0.00024 0.04234 -0.01319 0.02910 1.73173 D12 -1.43745 0.00020 0.04470 -0.01695 0.02770 -1.40976 D13 -0.08079 0.00127 0.02015 0.01505 0.03524 -0.04554 D14 3.10561 0.00020 0.01073 -0.00725 0.00351 3.10912 D15 0.05875 -0.00105 -0.01654 -0.00958 -0.02613 0.03262 D16 -3.10600 -0.00048 -0.00880 -0.00909 -0.01777 -3.12378 D17 -0.01141 0.00038 0.00581 -0.00007 0.00577 -0.00564 D18 3.12863 0.00042 0.00341 0.00380 0.00722 3.13584 D19 -3.12359 -0.00023 -0.00368 -0.00079 -0.00440 -3.12799 D20 0.01645 -0.00019 -0.00608 0.00309 -0.00295 0.01349 Item Value Threshold Converged? Maximum Force 0.003173 0.000450 NO RMS Force 0.000867 0.000300 NO Maximum Displacement 0.044685 0.001800 NO RMS Displacement 0.013635 0.001200 NO Predicted change in Energy=-1.619604D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007677 -0.051696 -0.061151 2 6 0 0.131359 0.006595 1.400824 3 8 0 1.353721 0.065547 1.751198 4 6 0 2.173893 -0.008354 0.571739 5 6 0 1.409793 -0.073540 -0.508471 6 1 0 1.736655 -0.132233 -1.534420 7 1 0 3.233494 0.016250 0.763705 8 1 0 -0.631514 0.018094 2.170411 9 1 0 -0.716495 -0.759154 -0.483633 10 35 0 -0.831256 1.775088 -0.221646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469728 0.000000 3 O 2.269749 1.272952 0.000000 4 C 2.271933 2.204439 1.438495 0.000000 5 C 1.486538 2.299179 2.264640 1.324746 0.000000 6 H 2.284667 3.348419 3.313766 2.154630 1.078357 7 H 3.345175 3.166900 2.123940 1.077131 2.225395 8 H 2.318170 1.083684 2.029568 3.229049 3.369235 9 H 1.086927 2.203726 3.156010 3.167310 2.234230 10 Br 2.010269 2.585847 3.404228 3.583441 2.919246 6 7 8 9 10 6 H 0.000000 7 H 2.746626 0.000000 8 H 4.399613 4.113042 0.000000 9 H 2.741373 4.214204 2.766819 0.000000 10 Br 3.457661 4.537248 2.974704 2.550332 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 -0.341349 0.237540 0.865739 2 6 0 -0.902553 -1.054053 0.445096 3 8 0 -1.901195 -0.898907 -0.328886 4 6 0 -2.161582 0.509123 -0.466430 5 6 0 -1.264607 1.204896 0.216424 6 1 0 -1.198602 2.278055 0.299064 7 1 0 -3.004918 0.747095 -1.092819 8 1 0 -0.583238 -2.061022 0.686804 9 1 0 -0.073881 0.367278 1.911225 10 35 0 1.374021 0.013566 -0.158233 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2247791 1.5510655 1.4041930 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 393.0166692408 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= 1.53D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126955/Gau-72876.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999979 -0.006169 -0.000505 0.002118 Ang= -0.75 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) = -2803.92279131 A.U. after 10 cycles NFock= 10 Conv=0.67D-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 0.001417164 -0.000901074 0.000113239 2 6 0.000010920 -0.000739819 -0.000380071 3 8 0.000194467 0.000429228 0.000456804 4 6 0.001361250 0.000204345 -0.002096146 5 6 -0.001875450 -0.000354059 0.000805191 6 1 0.000352010 -0.000023361 -0.000048400 7 1 -0.000383517 0.000047571 0.001192175 8 1 -0.000240952 0.000201447 -0.000056006 9 1 -0.000405839 0.000567492 -0.000058029 10 35 -0.000430053 0.000568230 0.000071242 ------------------------------------------------------------------- Cartesian Forces: Max 0.002096146 RMS 0.000760210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001472902 RMS 0.000360427 Search for a local minimum. Step number 9 out of a maximum of 56 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= -1.66D-04 DEPred=-1.62D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.68D-02 DXNew= 5.9448D-01 2.9036D-01 Trust test= 1.02D+00 RLast= 9.68D-02 DXMaxT set to 3.53D-01 ITU= 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00593 0.01254 0.01769 0.02401 0.03221 Eigenvalues --- 0.04125 0.06847 0.10511 0.12124 0.13661 Eigenvalues --- 0.14291 0.15991 0.16057 0.17408 0.23008 Eigenvalues --- 0.27340 0.31927 0.33632 0.34641 0.35679 Eigenvalues --- 0.35778 0.36050 0.50930 0.60735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-6.18378048D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83806 0.15507 0.48293 -0.47606 Iteration 1 RMS(Cart)= 0.00671339 RMS(Int)= 0.00006030 Iteration 2 RMS(Cart)= 0.00003234 RMS(Int)= 0.00005265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77738 -0.00041 -0.00170 -0.00069 -0.00237 2.77502 R2 2.80915 -0.00058 -0.00076 -0.00163 -0.00238 2.80677 R3 2.05400 -0.00008 -0.00034 -0.00009 -0.00043 2.05356 R4 3.79886 0.00069 0.00406 0.00289 0.00695 3.80581 R5 2.40553 0.00019 0.00221 -0.00210 0.00010 2.40563 R6 2.04787 0.00013 -0.00057 0.00079 0.00022 2.04809 R7 2.71836 0.00033 -0.00464 0.00766 0.00299 2.72135 R8 2.50341 0.00020 -0.00043 0.00035 -0.00009 2.50331 R9 2.03548 -0.00016 0.00049 -0.00075 -0.00026 2.03522 R10 2.03780 0.00015 -0.00035 0.00074 0.00039 2.03819 A1 1.78207 0.00005 -0.00089 0.00199 0.00105 1.78312 A2 2.06479 -0.00006 0.00404 0.00038 0.00429 2.06909 A3 1.65302 -0.00016 -0.01047 0.00097 -0.00955 1.64347 A4 2.08898 0.00020 0.00269 0.00237 0.00491 2.09389 A5 1.96057 0.00021 -0.00244 0.00225 -0.00032 1.96025 A6 1.86844 -0.00029 0.00420 -0.00781 -0.00350 1.86494 A7 1.94601 0.00009 0.00105 -0.00073 0.00039 1.94640 A8 2.26560 -0.00025 0.00096 -0.00121 -0.00027 2.26533 A9 2.07148 0.00016 -0.00208 0.00190 -0.00020 2.07128 A10 1.89594 -0.00007 -0.00177 0.00080 -0.00095 1.89498 A11 1.92010 -0.00042 0.00207 -0.00314 -0.00106 1.91903 A12 1.99718 -0.00106 0.00665 -0.01009 -0.00344 1.99374 A13 2.36578 0.00147 -0.00871 0.01326 0.00455 2.37033 A14 1.87958 0.00034 -0.00052 0.00097 0.00050 1.88008 A15 2.18477 0.00016 -0.00147 0.00258 0.00108 2.18585 A16 2.21884 -0.00050 0.00197 -0.00354 -0.00160 2.21724 D1 0.04071 0.00018 0.00124 0.00269 0.00393 0.04465 D2 -3.11581 -0.00011 -0.00124 -0.00061 -0.00183 -3.11763 D3 2.37418 0.00045 0.00710 0.00819 0.01536 2.38954 D4 -0.78234 0.00017 0.00462 0.00489 0.00960 -0.77274 D5 -1.94992 -0.00001 0.00705 -0.00028 0.00666 -1.94327 D6 1.17674 -0.00029 0.00456 -0.00358 0.00089 1.17764 D7 -0.01895 -0.00015 -0.00494 -0.00165 -0.00658 -0.02553 D8 3.12275 0.00001 -0.00134 -0.00037 -0.00170 3.12105 D9 -2.33819 -0.00027 -0.01169 -0.00608 -0.01782 -2.35600 D10 0.80351 -0.00012 -0.00810 -0.00481 -0.01293 0.79058 D11 1.73173 -0.00024 -0.01793 0.00100 -0.01690 1.71484 D12 -1.40976 -0.00009 -0.01433 0.00228 -0.01201 -1.42177 D13 -0.04554 -0.00014 0.00265 -0.00258 0.00005 -0.04549 D14 3.10912 0.00011 0.00474 0.00033 0.00510 3.11422 D15 0.03262 0.00003 -0.00613 0.00146 -0.00465 0.02797 D16 -3.12378 0.00005 -0.00439 0.00284 -0.00149 -3.12527 D17 -0.00564 0.00008 0.00667 0.00030 0.00699 0.00135 D18 3.13584 -0.00008 0.00299 -0.00101 0.00199 3.13784 D19 -3.12799 0.00009 0.00410 -0.00114 0.00299 -3.12501 D20 0.01349 -0.00007 0.00042 -0.00245 -0.00201 0.01148 Item Value Threshold Converged? Maximum Force 0.001473 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.024827 0.001800 NO RMS Displacement 0.006722 0.001200 NO Predicted change in Energy=-2.880255D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006553 -0.056704 -0.062274 2 6 0 0.130893 0.004019 1.398493 3 8 0 1.352636 0.068086 1.750319 4 6 0 2.174329 -0.004358 0.569897 5 6 0 1.409699 -0.079530 -0.509228 6 1 0 1.737696 -0.141510 -1.534838 7 1 0 3.232945 0.026167 0.765643 8 1 0 -0.633083 0.018439 2.167103 9 1 0 -0.721518 -0.755598 -0.488050 10 35 0 -0.825070 1.777586 -0.208508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468476 0.000000 3 O 2.269022 1.273005 0.000000 4 C 2.271262 2.205056 1.440077 0.000000 5 C 1.485280 2.298200 2.265082 1.324697 0.000000 6 H 2.284303 3.347749 3.314280 2.153919 1.078563 7 H 3.344647 3.166026 2.122947 1.076994 2.227262 8 H 2.316961 1.083802 2.029594 3.230038 3.368279 9 H 1.086698 2.205146 3.160833 3.173255 2.235979 10 Br 2.013945 2.577180 3.391430 3.574582 2.921216 6 7 8 9 10 6 H 0.000000 7 H 2.748835 0.000000 8 H 4.398925 4.112216 0.000000 9 H 2.742372 4.221455 2.767091 0.000000 10 Br 3.465523 4.525917 2.962260 2.550665 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 -0.344522 0.246170 0.870668 2 6 0 -0.895257 -1.049900 0.454357 3 8 0 -1.889649 -0.905407 -0.327212 4 6 0 -2.156564 0.502024 -0.474574 5 6 0 -1.270549 1.204811 0.215275 6 1 0 -1.212889 2.278912 0.294526 7 1 0 -2.996486 0.728559 -1.109497 8 1 0 -0.568822 -2.053624 0.700536 9 1 0 -0.069887 0.383064 1.913140 10 35 0 1.370475 0.013935 -0.159296 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1974391 1.5574841 1.4108463 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 393.3014354508 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= 1.53D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126955/Gau-72876.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 0.003040 0.000154 -0.001194 Ang= 0.37 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) = -2803.92282302 A.U. after 10 cycles NFock= 10 Conv=0.40D-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 0.000747628 -0.000939167 -0.000335429 2 6 -0.000354582 -0.000150536 0.000354704 3 8 0.000857491 0.000597053 -0.000032311 4 6 0.000683575 -0.000360902 -0.000883287 5 6 -0.001251168 0.000211117 0.000217432 6 1 0.000218139 0.000016710 0.000040856 7 1 -0.000233575 -0.000015583 0.000835391 8 1 -0.000158621 -0.000141310 -0.000127037 9 1 -0.000245237 0.000452968 -0.000021250 10 35 -0.000263650 0.000329649 -0.000049070 ------------------------------------------------------------------- Cartesian Forces: Max 0.001251168 RMS 0.000492116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000941495 RMS 0.000257050 Search for a local minimum. Step number 10 out of a maximum of 56 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= -3.17D-05 DEPred=-2.88D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 5.9448D-01 1.2454D-01 Trust test= 1.10D+00 RLast= 4.15D-02 DXMaxT set to 3.53D-01 ITU= 1 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00483 0.01376 0.02081 0.02444 0.03399 Eigenvalues --- 0.04504 0.06648 0.09983 0.11480 0.12625 Eigenvalues --- 0.14089 0.15986 0.16060 0.17634 0.22814 Eigenvalues --- 0.28201 0.31635 0.34547 0.34893 0.35708 Eigenvalues --- 0.35831 0.36064 0.50875 0.59931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-4.08795478D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.89182 -0.27367 -0.17202 -0.69759 0.25146 Iteration 1 RMS(Cart)= 0.00810881 RMS(Int)= 0.00008029 Iteration 2 RMS(Cart)= 0.00005108 RMS(Int)= 0.00006382 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77502 0.00023 -0.00341 0.00226 -0.00111 2.77390 R2 2.80677 -0.00032 -0.00274 -0.00102 -0.00372 2.80306 R3 2.05356 -0.00012 -0.00074 -0.00049 -0.00122 2.05234 R4 3.80581 0.00041 0.01082 0.00027 0.01109 3.81690 R5 2.40563 0.00054 0.00193 0.00073 0.00264 2.40827 R6 2.04809 0.00002 0.00040 -0.00049 -0.00009 2.04800 R7 2.72135 -0.00019 0.00488 -0.00692 -0.00209 2.71926 R8 2.50331 0.00036 0.00035 0.00034 0.00068 2.50400 R9 2.03522 -0.00008 -0.00042 0.00016 -0.00026 2.03496 R10 2.03819 0.00003 0.00058 -0.00039 0.00019 2.03838 A1 1.78312 -0.00007 0.00207 -0.00112 0.00086 1.78397 A2 2.06909 0.00005 0.00821 0.00001 0.00799 2.07708 A3 1.64347 -0.00002 -0.01779 0.00286 -0.01490 1.62856 A4 2.09389 0.00016 0.00809 0.00008 0.00796 2.10185 A5 1.96025 0.00009 -0.00072 -0.00031 -0.00106 1.95919 A6 1.86494 -0.00024 -0.00534 -0.00089 -0.00611 1.85883 A7 1.94640 -0.00007 -0.00000 -0.00078 -0.00078 1.94562 A8 2.26533 -0.00018 0.00043 -0.00096 -0.00057 2.26477 A9 2.07128 0.00025 -0.00028 0.00175 0.00143 2.07271 A10 1.89498 0.00001 -0.00110 0.00045 -0.00070 1.89428 A11 1.91903 -0.00013 -0.00179 0.00195 0.00013 1.91916 A12 1.99374 -0.00081 -0.00313 -0.00377 -0.00690 1.98684 A13 2.37033 0.00094 0.00493 0.00184 0.00678 2.37710 A14 1.88008 0.00026 0.00087 -0.00056 0.00034 1.88042 A15 2.18585 0.00010 0.00128 0.00079 0.00204 2.18790 A16 2.21724 -0.00035 -0.00213 -0.00023 -0.00238 2.21486 D1 0.04465 0.00006 0.00114 0.00147 0.00260 0.04725 D2 -3.11763 0.00000 0.00642 0.00245 0.00885 -3.10878 D3 2.38954 0.00026 0.02101 0.00050 0.02159 2.41113 D4 -0.77274 0.00020 0.02628 0.00148 0.02784 -0.74490 D5 -1.94327 -0.00002 0.00634 0.00122 0.00751 -1.93576 D6 1.17764 -0.00008 0.01162 0.00220 0.01376 1.19140 D7 -0.02553 0.00006 0.00076 -0.00171 -0.00094 -0.02647 D8 3.12105 0.00003 -0.00088 -0.00100 -0.00188 3.11917 D9 -2.35600 -0.00008 -0.01949 -0.00067 -0.02022 -2.37623 D10 0.79058 -0.00011 -0.02113 0.00004 -0.02117 0.76941 D11 1.71484 0.00003 -0.01843 0.00090 -0.01751 1.69732 D12 -1.42177 0.00000 -0.02007 0.00160 -0.01846 -1.44023 D13 -0.04549 -0.00016 -0.00242 -0.00075 -0.00316 -0.04865 D14 3.11422 -0.00010 -0.00703 -0.00157 -0.00862 3.10560 D15 0.02797 0.00020 0.00298 -0.00042 0.00256 0.03053 D16 -3.12527 0.00011 0.00177 0.00104 0.00270 -3.12257 D17 0.00135 -0.00015 -0.00219 0.00140 -0.00085 0.00050 D18 3.13784 -0.00012 -0.00050 0.00067 0.00013 3.13797 D19 -3.12501 -0.00002 -0.00036 -0.00046 -0.00087 -3.12588 D20 0.01148 0.00002 0.00132 -0.00118 0.00011 0.01159 Item Value Threshold Converged? Maximum Force 0.000941 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.030605 0.001800 NO RMS Displacement 0.008125 0.001200 NO Predicted change in Energy=-1.997845D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005157 -0.063636 -0.064275 2 6 0 0.130863 0.005015 1.395683 3 8 0 1.353615 0.077340 1.747465 4 6 0 2.174294 -0.000976 0.568061 5 6 0 1.409262 -0.084974 -0.510573 6 1 0 1.739534 -0.153003 -1.535173 7 1 0 3.231408 0.033604 0.770364 8 1 0 -0.633977 0.013961 2.163448 9 1 0 -0.727969 -0.750858 -0.494133 10 35 0 -0.819900 1.780124 -0.192312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467887 0.000000 3 O 2.269039 1.274403 0.000000 4 C 2.270194 2.204677 1.438972 0.000000 5 C 1.483314 2.297001 2.264548 1.325058 0.000000 6 H 2.283741 3.347045 3.313262 2.153072 1.078662 7 H 3.343865 3.163103 2.117250 1.076854 2.230488 8 H 2.316071 1.083754 2.031644 3.229840 3.366749 9 H 1.086052 2.209149 3.169174 3.180205 2.238622 10 Br 2.019815 2.564506 3.374371 3.565905 2.923875 6 7 8 9 10 6 H 0.000000 7 H 2.752456 0.000000 8 H 4.397866 4.108804 0.000000 9 H 2.744042 4.229775 2.767042 0.000000 10 Br 3.477206 4.515549 2.950170 2.550572 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 -0.349105 0.260625 0.876760 2 6 0 -0.884144 -1.043386 0.466909 3 8 0 -1.873857 -0.913495 -0.325366 4 6 0 -2.153087 0.489372 -0.482320 5 6 0 -1.278313 1.204856 0.209512 6 1 0 -1.233725 2.280187 0.281535 7 1 0 -2.991882 0.696924 -1.124940 8 1 0 -0.553561 -2.041665 0.728973 9 1 0 -0.063655 0.410380 1.913873 10 35 0 1.366330 0.014095 -0.160619 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1708358 1.5650158 1.4188701 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 393.6520779373 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= 1.53D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126955/Gau-72876.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999986 0.005084 0.000120 -0.001721 Ang= 0.62 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) = -2803.92284324 A.U. after 10 cycles NFock= 10 Conv=0.61D-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 0.000315694 -0.000109213 -0.000173327 2 6 -0.000184897 -0.000184226 0.000626851 3 8 -0.000242949 0.000233017 0.000042595 4 6 0.000359882 -0.000167633 -0.000044935 5 6 -0.000193922 0.000103713 -0.000435270 6 1 0.000033511 0.000033926 0.000045830 7 1 0.000033377 -0.000027452 0.000013330 8 1 -0.000005946 0.000010841 -0.000085281 9 1 -0.000078900 0.000067973 0.000056255 10 35 -0.000035851 0.000039055 -0.000046048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626851 RMS 0.000195626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356242 RMS 0.000105053 Search for a local minimum. Step number 11 out of a maximum of 56 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= -2.02D-05 DEPred=-2.00D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.19D-02 DXNew= 5.9448D-01 1.8560D-01 Trust test= 1.01D+00 RLast= 6.19D-02 DXMaxT set to 3.53D-01 ITU= 1 1 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00484 0.01355 0.02009 0.02436 0.03556 Eigenvalues --- 0.04385 0.06356 0.09789 0.11729 0.12557 Eigenvalues --- 0.14223 0.15943 0.16001 0.16399 0.22938 Eigenvalues --- 0.29447 0.32539 0.34133 0.34707 0.35704 Eigenvalues --- 0.35811 0.36100 0.51523 0.59605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-2.79492440D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84019 0.38071 -0.12162 -0.02780 -0.22352 RFO-DIIS coefs: 0.15203 Iteration 1 RMS(Cart)= 0.00084359 RMS(Int)= 0.00001061 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00001060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77390 0.00032 -0.00019 0.00108 0.00089 2.77480 R2 2.80306 0.00003 0.00015 -0.00022 -0.00007 2.80298 R3 2.05234 -0.00001 0.00010 -0.00011 -0.00000 2.05234 R4 3.81690 0.00005 -0.00035 0.00068 0.00033 3.81723 R5 2.40827 -0.00003 -0.00054 0.00025 -0.00029 2.40798 R6 2.04800 -0.00006 0.00018 -0.00032 -0.00013 2.04786 R7 2.71926 0.00036 0.00204 -0.00032 0.00171 2.72097 R8 2.50400 0.00025 0.00002 0.00038 0.00040 2.50440 R9 2.03496 0.00003 -0.00013 0.00020 0.00007 2.03503 R10 2.03838 -0.00004 0.00014 -0.00023 -0.00008 2.03829 A1 1.78397 0.00020 0.00042 0.00024 0.00066 1.78463 A2 2.07708 -0.00013 -0.00049 -0.00018 -0.00067 2.07640 A3 1.62856 -0.00001 0.00086 0.00010 0.00098 1.62954 A4 2.10185 -0.00000 -0.00021 0.00043 0.00022 2.10206 A5 1.95919 -0.00003 0.00046 -0.00042 0.00008 1.95926 A6 1.85883 -0.00003 -0.00076 -0.00029 -0.00106 1.85776 A7 1.94562 -0.00018 -0.00010 -0.00041 -0.00051 1.94511 A8 2.26477 0.00003 -0.00003 -0.00021 -0.00023 2.26454 A9 2.07271 0.00016 0.00011 0.00061 0.00072 2.07343 A10 1.89428 0.00013 0.00019 0.00004 0.00023 1.89451 A11 1.91916 -0.00004 -0.00071 0.00047 -0.00025 1.91891 A12 1.98684 0.00002 -0.00078 0.00015 -0.00064 1.98620 A13 2.37710 0.00003 0.00149 -0.00061 0.00088 2.37798 A14 1.88042 -0.00010 0.00015 -0.00033 -0.00018 1.88024 A15 2.18790 0.00010 0.00023 0.00022 0.00045 2.18835 A16 2.21486 0.00000 -0.00038 0.00011 -0.00027 2.21459 D1 0.04725 0.00002 0.00089 -0.00029 0.00059 0.04784 D2 -3.10878 -0.00004 -0.00047 -0.00060 -0.00108 -3.10986 D3 2.41113 0.00011 0.00058 0.00041 0.00098 2.41211 D4 -0.74490 0.00005 -0.00078 0.00010 -0.00069 -0.74559 D5 -1.93576 0.00003 0.00005 0.00007 0.00015 -1.93561 D6 1.19140 -0.00004 -0.00131 -0.00023 -0.00152 1.18988 D7 -0.02647 0.00003 0.00042 0.00033 0.00076 -0.02571 D8 3.11917 -0.00000 -0.00009 0.00016 0.00007 3.11924 D9 -2.37623 0.00001 0.00090 -0.00004 0.00086 -2.37537 D10 0.76941 -0.00002 0.00039 -0.00021 0.00017 0.76958 D11 1.69732 0.00009 0.00174 0.00043 0.00217 1.69949 D12 -1.44023 0.00006 0.00123 0.00026 0.00148 -1.43875 D13 -0.04865 -0.00006 -0.00176 0.00016 -0.00160 -0.05025 D14 3.10560 -0.00000 -0.00056 0.00043 -0.00013 3.10548 D15 0.03053 0.00009 0.00206 0.00009 0.00216 0.03269 D16 -3.12257 0.00005 0.00140 0.00012 0.00150 -3.12107 D17 0.00050 -0.00007 -0.00142 -0.00027 -0.00171 -0.00121 D18 3.13797 -0.00003 -0.00090 -0.00009 -0.00101 3.13696 D19 -3.12588 -0.00002 -0.00049 -0.00032 -0.00082 -3.12670 D20 0.01159 0.00002 0.00003 -0.00014 -0.00012 0.01147 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.002539 0.001800 NO RMS Displacement 0.000844 0.001200 YES Predicted change in Energy=-1.335072D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004854 -0.063501 -0.064065 2 6 0 0.130902 0.004715 1.396413 3 8 0 1.353567 0.077882 1.747766 4 6 0 2.174765 -0.001539 0.567693 5 6 0 1.409329 -0.084402 -0.511002 6 1 0 1.739599 -0.151945 -1.535589 7 1 0 3.231804 0.032260 0.770728 8 1 0 -0.634248 0.014107 2.163763 9 1 0 -0.727868 -0.750699 -0.493615 10 35 0 -0.821023 1.779719 -0.193536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468359 0.000000 3 O 2.268926 1.274249 0.000000 4 C 2.270175 2.205491 1.439878 0.000000 5 C 1.483275 2.297945 2.265277 1.325270 0.000000 6 H 2.283927 3.347997 3.313950 2.153087 1.078619 7 H 3.343950 3.163516 2.117654 1.076892 2.231110 8 H 2.316328 1.083683 2.031878 3.230826 3.367533 9 H 1.086050 2.209150 3.169023 3.180078 2.238720 10 Br 2.019988 2.566074 3.375462 3.567506 2.924073 6 7 8 9 10 6 H 0.000000 7 H 2.753126 0.000000 8 H 4.398627 4.109408 0.000000 9 H 2.744560 4.229727 2.766830 0.000000 10 Br 3.476955 4.517612 2.951123 2.549851 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 -0.349314 0.259949 0.876215 2 6 0 -0.885164 -1.044286 0.466440 3 8 0 -1.874485 -0.913408 -0.325914 4 6 0 -2.154148 0.490465 -0.481406 5 6 0 -1.277872 1.205246 0.209658 6 1 0 -1.232635 2.280504 0.281719 7 1 0 -2.993781 0.697873 -1.123040 8 1 0 -0.554161 -2.042526 0.727824 9 1 0 -0.063307 0.408813 1.913299 10 35 0 1.366821 0.014124 -0.160512 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1698143 1.5641211 1.4178300 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 393.5618933267 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= 1.53D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126955/Gau-72876.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000282 -0.000007 0.000075 Ang= -0.03 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) = -2803.92284465 A.U. after 8 cycles NFock= 8 Conv=0.53D-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 0.000084058 -0.000009309 -0.000050680 2 6 0.000023790 -0.000026830 0.000099588 3 8 -0.000039420 0.000012160 -0.000096383 4 6 0.000004673 -0.000003050 0.000042450 5 6 -0.000052231 0.000019238 0.000026559 6 1 0.000013240 0.000005710 0.000006185 7 1 0.000008665 -0.000008428 -0.000023836 8 1 -0.000016141 -0.000001496 -0.000014905 9 1 -0.000029484 0.000021249 0.000024307 10 35 0.000002849 -0.000009243 -0.000013284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099588 RMS 0.000037049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040391 RMS 0.000018143 Search for a local minimum. Step number 12 out of a maximum of 56 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= -1.41D-06 DEPred=-1.34D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.10D-03 DXNew= 5.9448D-01 1.8292D-02 Trust test= 1.06D+00 RLast= 6.10D-03 DXMaxT set to 3.53D-01 ITU= 1 1 1 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00490 0.01378 0.02032 0.02421 0.03526 Eigenvalues --- 0.04129 0.06018 0.09788 0.11937 0.12859 Eigenvalues --- 0.14190 0.15692 0.16020 0.17187 0.22910 Eigenvalues --- 0.30084 0.33144 0.34441 0.34757 0.35724 Eigenvalues --- 0.35815 0.36111 0.51807 0.61922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-1.02104092D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15276 -0.13086 -0.04792 0.00797 0.00487 RFO-DIIS coefs: 0.02322 -0.01004 Iteration 1 RMS(Cart)= 0.00020633 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77480 0.00003 0.00020 -0.00008 0.00012 2.77492 R2 2.80298 -0.00004 -0.00002 -0.00010 -0.00012 2.80287 R3 2.05234 -0.00000 -0.00001 0.00001 0.00000 2.05234 R4 3.81723 -0.00001 -0.00000 -0.00014 -0.00014 3.81708 R5 2.40798 -0.00004 -0.00003 -0.00010 -0.00014 2.40784 R6 2.04786 0.00000 -0.00004 0.00004 0.00001 2.04787 R7 2.72097 -0.00003 0.00006 -0.00017 -0.00011 2.72087 R8 2.50440 -0.00002 0.00006 -0.00008 -0.00001 2.50438 R9 2.03503 0.00000 0.00002 -0.00001 0.00001 2.03504 R10 2.03829 -0.00000 -0.00003 0.00002 -0.00001 2.03829 A1 1.78463 0.00001 0.00006 -0.00004 0.00002 1.78465 A2 2.07640 -0.00003 -0.00015 -0.00015 -0.00029 2.07611 A3 1.62954 0.00002 0.00030 0.00007 0.00037 1.62991 A4 2.10206 0.00003 -0.00002 0.00025 0.00024 2.10230 A5 1.95926 -0.00001 0.00000 -0.00005 -0.00005 1.95921 A6 1.85776 -0.00002 -0.00013 -0.00013 -0.00026 1.85750 A7 1.94511 -0.00003 -0.00009 -0.00008 -0.00017 1.94494 A8 2.26454 -0.00001 -0.00006 -0.00005 -0.00010 2.26443 A9 2.07343 0.00004 0.00014 0.00013 0.00027 2.07370 A10 1.89451 0.00004 0.00004 0.00016 0.00020 1.89471 A11 1.91891 -0.00002 0.00002 -0.00015 -0.00012 1.91879 A12 1.98620 0.00003 -0.00013 0.00030 0.00017 1.98637 A13 2.37798 -0.00002 0.00011 -0.00016 -0.00005 2.37793 A14 1.88024 0.00001 -0.00005 0.00010 0.00006 1.88030 A15 2.18835 0.00001 0.00007 0.00002 0.00009 2.18844 A16 2.21459 -0.00002 -0.00002 -0.00012 -0.00014 2.21445 D1 0.04784 0.00000 0.00009 -0.00002 0.00007 0.04791 D2 -3.10986 -0.00001 -0.00016 -0.00004 -0.00020 -3.11006 D3 2.41211 0.00002 0.00001 0.00017 0.00018 2.41229 D4 -0.74559 0.00001 -0.00024 0.00015 -0.00009 -0.74568 D5 -1.93561 0.00001 0.00000 0.00002 0.00002 -1.93559 D6 1.18988 -0.00000 -0.00025 0.00000 -0.00025 1.18963 D7 -0.02571 -0.00000 0.00006 -0.00001 0.00005 -0.02567 D8 3.11924 -0.00000 0.00000 0.00004 0.00004 3.11928 D9 -2.37537 0.00001 0.00021 0.00002 0.00024 -2.37513 D10 0.76958 0.00000 0.00015 0.00008 0.00023 0.76982 D11 1.69949 0.00002 0.00042 0.00003 0.00045 1.69994 D12 -1.43875 0.00001 0.00036 0.00009 0.00045 -1.43830 D13 -0.05025 -0.00000 -0.00019 0.00004 -0.00015 -0.05040 D14 3.10548 0.00001 0.00003 0.00005 0.00008 3.10556 D15 0.03269 0.00000 0.00024 -0.00004 0.00019 0.03288 D16 -3.12107 0.00001 0.00019 0.00000 0.00020 -3.12088 D17 -0.00121 -0.00000 -0.00017 0.00003 -0.00013 -0.00134 D18 3.13696 0.00000 -0.00011 -0.00002 -0.00013 3.13683 D19 -3.12670 -0.00000 -0.00011 -0.00003 -0.00014 -3.12684 D20 0.01147 0.00000 -0.00006 -0.00008 -0.00014 0.01133 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000872 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-5.084568D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4684 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4833 -DE/DX = 0.0 ! ! R3 R(1,9) 1.086 -DE/DX = 0.0 ! ! R4 R(1,10) 2.02 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2742 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0837 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4399 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3253 -DE/DX = 0.0 ! ! R9 R(4,7) 1.0769 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0786 -DE/DX = 0.0 ! ! A1 A(2,1,5) 102.2518 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.9692 -DE/DX = 0.0 ! ! A3 A(2,1,10) 93.366 -DE/DX = 0.0 ! ! A4 A(5,1,9) 120.4394 -DE/DX = 0.0 ! ! A5 A(5,1,10) 112.2576 -DE/DX = 0.0 ! ! A6 A(9,1,10) 106.4419 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4465 -DE/DX = 0.0 ! ! A8 A(1,2,8) 129.7484 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.799 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.5474 -DE/DX = 0.0 ! ! A11 A(3,4,5) 109.9455 -DE/DX = 0.0 ! ! A12 A(3,4,7) 113.8009 -DE/DX = 0.0 ! ! A13 A(5,4,7) 136.2483 -DE/DX = 0.0 ! ! A14 A(1,5,4) 107.7299 -DE/DX = 0.0 ! ! A15 A(1,5,6) 125.3831 -DE/DX = 0.0 ! ! A16 A(4,5,6) 126.8868 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 2.7409 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) -178.1818 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 138.2036 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) -42.7191 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) -110.9023 -DE/DX = 0.0 ! ! D6 D(10,1,2,8) 68.1749 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) -1.4733 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) 178.7191 -DE/DX = 0.0 ! ! D9 D(9,1,5,4) -136.0985 -DE/DX = 0.0 ! ! D10 D(9,1,5,6) 44.0939 -DE/DX = 0.0 ! ! D11 D(10,1,5,4) 97.3736 -DE/DX = 0.0 ! ! D12 D(10,1,5,6) -82.4341 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -2.8789 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 177.9307 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 1.873 -DE/DX = 0.0 ! ! D16 D(2,3,4,7) -178.8243 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) -0.0692 -DE/DX = 0.0 ! ! D18 D(3,4,5,6) 179.7347 -DE/DX = 0.0 ! ! D19 D(7,4,5,1) -179.1467 -DE/DX = 0.0 ! ! D20 D(7,4,5,6) 0.6573 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004854 -0.063501 -0.064065 2 6 0 0.130902 0.004715 1.396413 3 8 0 1.353567 0.077882 1.747766 4 6 0 2.174765 -0.001539 0.567693 5 6 0 1.409329 -0.084402 -0.511002 6 1 0 1.739599 -0.151945 -1.535589 7 1 0 3.231804 0.032260 0.770728 8 1 0 -0.634248 0.014107 2.163763 9 1 0 -0.727868 -0.750699 -0.493615 10 35 0 -0.821023 1.779719 -0.193536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468359 0.000000 3 O 2.268926 1.274249 0.000000 4 C 2.270175 2.205491 1.439878 0.000000 5 C 1.483275 2.297945 2.265277 1.325270 0.000000 6 H 2.283927 3.347997 3.313950 2.153087 1.078619 7 H 3.343950 3.163516 2.117654 1.076892 2.231110 8 H 2.316328 1.083683 2.031878 3.230826 3.367533 9 H 1.086050 2.209150 3.169023 3.180078 2.238720 10 Br 2.019988 2.566074 3.375462 3.567506 2.924073 6 7 8 9 10 6 H 0.000000 7 H 2.753126 0.000000 8 H 4.398627 4.109408 0.000000 9 H 2.744560 4.229727 2.766830 0.000000 10 Br 3.476955 4.517612 2.951123 2.549851 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 -0.349314 0.259949 0.876215 2 6 0 -0.885164 -1.044286 0.466440 3 8 0 -1.874485 -0.913408 -0.325914 4 6 0 -2.154148 0.490465 -0.481406 5 6 0 -1.277872 1.205246 0.209658 6 1 0 -1.232635 2.280504 0.281719 7 1 0 -2.993781 0.697873 -1.123040 8 1 0 -0.554161 -2.042526 0.727824 9 1 0 -0.063307 0.408813 1.913299 10 35 0 1.366821 0.014124 -0.160512 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1698143 1.5641211 1.4178300 ********************************************************************** 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 -- -483.03176 -62.68530 -56.50609 -56.50107 -56.50053 Alpha occ. eigenvalues -- -19.45822 -10.53321 -10.46930 -10.45850 -10.40788 Alpha occ. eigenvalues -- -8.90322 -6.73688 -6.72099 -6.71928 -2.84646 Alpha occ. eigenvalues -- -2.84249 -2.84112 -2.82852 -2.82848 -1.38707 Alpha occ. eigenvalues -- -1.07626 -1.01473 -0.95282 -0.85076 -0.81849 Alpha occ. eigenvalues -- -0.78611 -0.71977 -0.69766 -0.65671 -0.64186 Alpha occ. eigenvalues -- -0.62586 -0.59901 -0.51425 -0.49226 -0.47966 Alpha virt. eigenvalues -- -0.32750 -0.23435 -0.18682 -0.14355 -0.13008 Alpha virt. eigenvalues -- -0.11880 -0.11463 -0.10717 -0.10010 -0.09447 Alpha virt. eigenvalues -- -0.08098 -0.06245 -0.06018 -0.05736 -0.04276 Alpha virt. eigenvalues -- -0.03361 -0.02553 -0.01219 -0.00866 -0.00386 Alpha virt. eigenvalues -- 0.00298 0.02091 0.02560 0.03071 0.04926 Alpha virt. eigenvalues -- 0.04936 0.06038 0.07649 0.08728 0.09557 Alpha virt. eigenvalues -- 0.11095 0.11393 0.14206 0.14682 0.15554 Alpha virt. eigenvalues -- 0.17316 0.19124 0.19629 0.20210 0.22346 Alpha virt. eigenvalues -- 0.22963 0.25513 0.26838 0.27534 0.29209 Alpha virt. eigenvalues -- 0.30553 0.32546 0.33013 0.36562 0.38766 Alpha virt. eigenvalues -- 0.39384 0.40892 0.42143 0.42583 0.45275 Alpha virt. eigenvalues -- 0.45854 0.47917 0.51226 0.51462 0.55804 Alpha virt. eigenvalues -- 0.56600 0.59091 0.60303 0.61915 0.63675 Alpha virt. eigenvalues -- 0.65189 0.70330 0.72832 0.74778 0.80844 Alpha virt. eigenvalues -- 0.86833 0.88587 0.90392 0.91912 0.95440 Alpha virt. eigenvalues -- 0.98220 0.99848 1.01595 1.03548 1.04924 Alpha virt. eigenvalues -- 1.05823 1.10491 1.11793 1.17122 1.24239 Alpha virt. eigenvalues -- 1.24611 1.28359 1.34161 1.37839 1.45175 Alpha virt. eigenvalues -- 1.54674 1.56235 1.61338 1.64873 1.67081 Alpha virt. eigenvalues -- 1.68440 1.71563 1.74968 1.79293 1.79963 Alpha virt. eigenvalues -- 1.83758 1.86096 1.86792 1.92658 1.94978 Alpha virt. eigenvalues -- 2.00305 2.05786 2.12052 2.15103 2.19986 Alpha virt. eigenvalues -- 2.25087 2.34119 2.39765 2.51215 2.53836 Alpha virt. eigenvalues -- 2.55578 2.57723 2.62271 2.66794 2.67150 Alpha virt. eigenvalues -- 2.72221 2.76465 2.80224 2.86181 2.89406 Alpha virt. eigenvalues -- 2.95864 3.06667 3.09479 3.12945 3.13879 Alpha virt. eigenvalues -- 3.17681 3.24615 3.27252 3.28919 3.29259 Alpha virt. eigenvalues -- 3.32750 3.34827 3.37802 3.41885 3.44513 Alpha virt. eigenvalues -- 3.45149 3.46504 3.49382 3.65247 3.68462 Alpha virt. eigenvalues -- 3.77168 3.85534 4.19536 4.23276 4.55568 Alpha virt. eigenvalues -- 4.74868 5.16442 5.70163 6.00827 6.01429 Alpha virt. eigenvalues -- 6.09083 6.10306 6.16028 6.63383 6.67930 Alpha virt. eigenvalues -- 6.69934 6.79517 7.06137 7.15217 7.37367 Alpha virt. eigenvalues -- 7.38519 7.58249 23.50456 23.67332 23.74046 Alpha virt. eigenvalues -- 23.97172 47.86151 49.69089 289.57294 289.58502 Alpha virt. eigenvalues -- 289.801401020.69032 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.127001 0.195628 0.008611 0.059192 0.178070 -0.014069 2 C 0.195628 4.998158 0.257612 -0.117941 0.065500 -0.000415 3 O 0.008611 0.257612 7.793869 0.169024 -0.027956 0.004856 4 C 0.059192 -0.117941 0.169024 4.977647 0.441175 -0.022397 5 C 0.178070 0.065500 -0.027956 0.441175 5.048960 0.397242 6 H -0.014069 -0.000415 0.004856 -0.022397 0.397242 0.468192 7 H -0.007814 0.015687 -0.030167 0.392267 -0.004791 -0.001723 8 H -0.022992 0.407832 -0.034344 0.010737 -0.000420 0.000007 9 H 0.436465 -0.041806 0.003912 0.006211 -0.039484 -0.001887 10 Br 0.198930 0.024217 -0.010858 0.012239 -0.033843 -0.004175 7 8 9 10 1 C -0.007814 -0.022992 0.436465 0.198930 2 C 0.015687 0.407832 -0.041806 0.024217 3 O -0.030167 -0.034344 0.003912 -0.010858 4 C 0.392267 0.010737 0.006211 0.012239 5 C -0.004791 -0.000420 -0.039484 -0.033843 6 H -0.001723 0.000007 -0.001887 -0.004175 7 H 0.443391 -0.000109 -0.000085 -0.000697 8 H -0.000109 0.412577 -0.001112 -0.003583 9 H -0.000085 -0.001112 0.452939 -0.030298 10 Br -0.000697 -0.003583 -0.030298 34.612366 Mulliken charges: 1 1 C -0.159023 2 C 0.195529 3 O -0.134558 4 C 0.071847 5 C -0.024454 6 H 0.174368 7 H 0.194039 8 H 0.231407 9 H 0.215144 10 Br 0.235702 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056121 2 C 0.426935 3 O -0.134558 4 C 0.265886 5 C 0.149914 10 Br 0.235702 Electronic spatial extent (au): = 779.8208 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9004 Y= 0.0717 Z= 1.7104 Tot= 4.2595 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.3535 YY= -35.9538 ZZ= -40.0183 XY= -2.2439 XZ= 1.0705 YZ= -1.5886 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4217 YY= -0.1786 ZZ= -4.2431 XY= -2.2439 XZ= 1.0705 YZ= -1.5886 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.5056 YYY= -3.1228 ZZZ= 0.1995 XYY= 3.0754 XXY= 6.6416 XXZ= -16.3086 XZZ= 8.1567 YZZ= -0.7655 YYZ= 3.5697 XYZ= 4.3437 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -495.7852 YYYY= -142.6542 ZZZZ= -93.1718 XXXY= -12.9956 XXXZ= 22.9935 YYYX= -1.0642 YYYZ= -5.0770 ZZZX= 0.2091 ZZZY= 1.8403 XXYY= -124.2718 XXZZ= -103.8011 YYZZ= -47.0017 XXYZ= -10.1386 YYXZ= -3.8784 ZZXY= 1.4663 N-N= 3.935618933267D+02 E-N=-7.461112899137D+03 KE= 2.800236214967D+03 B after Tr= 0.021007 -0.052958 -0.033078 Rot= 0.999325 0.031060 0.019131 -0.004369 Ang= 4.21 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,4,B6,5,A5,1,D4,0 H,2,B7,3,A6,4,D5,0 H,1,B8,2,A7,3,D6,0 Br,1,B9,2,A8,3,D7,0 Variables: B1=1.46835931 B2=1.27424908 B3=1.43987784 B4=1.48327476 B5=1.0786186 B6=1.07689182 B7=1.08368268 B8=1.08604995 B9=2.01998849 A1=111.44651183 A2=108.54735827 A3=102.25175065 A4=125.3830703 A5=136.24830147 A6=118.79901617 A7=118.9691579 A8=93.36604943 D1=-2.87885874 D2=2.7408891 D3=178.71908729 D4=-179.14665801 D5=177.93069881 D6=138.203574 D7=-110.9023457 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 4SBr(+1) 3-position bromonium arenium furan\\1,1\C,-0.0048539022,-0.06 35010119,-0.0640645358\C,0.1309024029,0.0047153448,1.3964134031\O,1.35 35669046,0.0778823554,1.7477662342\C,2.1747652384,-0.0015391317,0.5676 926255\C,1.4093292714,-0.0844017552,-0.5110020165\H,1.7395987466,-0.15 19454447,-1.5355887694\H,3.2318037584,0.0322599073,0.7707275502\H,-0.6 342475314,0.014106816,2.1637630864\H,-0.72786808,-0.7506993491,-0.4936 148044\Br,-0.8210231878,1.7797185549,-0.1935357882\\Version=ES64L-G16R evC.01\State=1-A\HF=-2803.9228447\RMSD=5.267e-09\RMSF=3.705e-05\Dipole =0.7961392,-1.4344241,0.3420239\Quadrupole=2.9708333,-1.763496,-1.2073 373,-2.6425888,-0.6960133,-1.0175768\PG=C01 [X(C4H4Br1O1)]\\@ The archive entry for this job was punched. NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS -- CHARLES LAMB (1810) Job cpu time: 0 days 0 hours 25 minutes 24.4 seconds. Elapsed time: 0 days 0 hours 25 minutes 30.1 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 08:38:11 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-1704971/126955/Gau-72876.chk" ---------------------------------------------- C4H4SBr(+1) 3-position bromonium arenium furan ---------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0048539022,-0.0635010119,-0.0640645358 C,0,0.1309024029,0.0047153448,1.3964134031 O,0,1.3535669046,0.0778823554,1.7477662342 C,0,2.1747652384,-0.0015391317,0.5676926255 C,0,1.4093292714,-0.0844017552,-0.5110020165 H,0,1.7395987466,-0.1519454447,-1.5355887694 H,0,3.2318037584,0.0322599073,0.7707275502 H,0,-0.6342475314,0.014106816,2.1637630864 H,0,-0.72786808,-0.7506993491,-0.4936148044 Br,0,-0.8210231878,1.7797185549,-0.1935357882 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4684 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4833 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.086 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.02 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2742 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0837 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4399 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3253 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.0769 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0786 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 102.2518 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 118.9692 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 93.366 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 120.4394 calculate D2E/DX2 analytically ! ! A5 A(5,1,10) 112.2576 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 106.4419 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.4465 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 129.7484 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.799 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 108.5474 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 109.9455 calculate D2E/DX2 analytically ! ! A12 A(3,4,7) 113.8009 calculate D2E/DX2 analytically ! ! A13 A(5,4,7) 136.2483 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 107.7299 calculate D2E/DX2 analytically ! ! A15 A(1,5,6) 125.3831 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 126.8868 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 2.7409 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,8) -178.1818 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 138.2036 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) -42.7191 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,3) -110.9023 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,8) 68.1749 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) -1.4733 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,6) 178.7191 calculate D2E/DX2 analytically ! ! D9 D(9,1,5,4) -136.0985 calculate D2E/DX2 analytically ! ! D10 D(9,1,5,6) 44.0939 calculate D2E/DX2 analytically ! ! D11 D(10,1,5,4) 97.3736 calculate D2E/DX2 analytically ! ! D12 D(10,1,5,6) -82.4341 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -2.8789 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 177.9307 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 1.873 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,7) -178.8243 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) -0.0692 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,6) 179.7347 calculate D2E/DX2 analytically ! ! D19 D(7,4,5,1) -179.1467 calculate D2E/DX2 analytically ! ! D20 D(7,4,5,6) 0.6573 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 -0.004854 -0.063501 -0.064065 2 6 0 0.130902 0.004715 1.396413 3 8 0 1.353567 0.077882 1.747766 4 6 0 2.174765 -0.001539 0.567693 5 6 0 1.409329 -0.084402 -0.511002 6 1 0 1.739599 -0.151945 -1.535589 7 1 0 3.231804 0.032260 0.770728 8 1 0 -0.634248 0.014107 2.163763 9 1 0 -0.727868 -0.750699 -0.493615 10 35 0 -0.821023 1.779719 -0.193536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468359 0.000000 3 O 2.268926 1.274249 0.000000 4 C 2.270175 2.205491 1.439878 0.000000 5 C 1.483275 2.297945 2.265277 1.325270 0.000000 6 H 2.283927 3.347997 3.313950 2.153087 1.078619 7 H 3.343950 3.163516 2.117654 1.076892 2.231110 8 H 2.316328 1.083683 2.031878 3.230826 3.367533 9 H 1.086050 2.209150 3.169023 3.180078 2.238720 10 Br 2.019988 2.566074 3.375462 3.567506 2.924073 6 7 8 9 10 6 H 0.000000 7 H 2.753126 0.000000 8 H 4.398627 4.109408 0.000000 9 H 2.744560 4.229727 2.766830 0.000000 10 Br 3.476955 4.517612 2.951123 2.549851 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 -0.349314 0.259949 0.876215 2 6 0 -0.885164 -1.044286 0.466440 3 8 0 -1.874485 -0.913408 -0.325914 4 6 0 -2.154148 0.490465 -0.481406 5 6 0 -1.277872 1.205246 0.209658 6 1 0 -1.232635 2.280504 0.281719 7 1 0 -2.993781 0.697873 -1.123040 8 1 0 -0.554161 -2.042526 0.727824 9 1 0 -0.063307 0.408813 1.913299 10 35 0 1.366821 0.014124 -0.160512 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1698143 1.5641211 1.4178300 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 393.5618933267 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= 1.53D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126955/Gau-72876.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) = -2803.92284465 A.U. after 1 cycles NFock= 1 Conv=0.25D-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 0.69759946D+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= 1.18D+02 4.92D+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= 2.72D+01 1.16D+00. 30 vectors produced by pass 2 Test12= 1.88D-14 3.03D-09 XBig12= 8.28D-01 1.29D-01. 30 vectors produced by pass 3 Test12= 1.88D-14 3.03D-09 XBig12= 1.86D-02 1.82D-02. 30 vectors produced by pass 4 Test12= 1.88D-14 3.03D-09 XBig12= 8.47D-05 1.47D-03. 30 vectors produced by pass 5 Test12= 1.88D-14 3.03D-09 XBig12= 1.46D-07 6.12D-05. 8 vectors produced by pass 6 Test12= 1.88D-14 3.03D-09 XBig12= 2.05D-10 2.01D-06. 3 vectors produced by pass 7 Test12= 1.88D-14 3.03D-09 XBig12= 2.98D-13 5.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 191 with 33 vectors. Isotropic polarizability for W= 0.000000 62.49 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 -- -483.03176 -62.68530 -56.50609 -56.50107 -56.50053 Alpha occ. eigenvalues -- -19.45822 -10.53321 -10.46930 -10.45850 -10.40788 Alpha occ. eigenvalues -- -8.90322 -6.73688 -6.72099 -6.71928 -2.84646 Alpha occ. eigenvalues -- -2.84249 -2.84112 -2.82852 -2.82848 -1.38707 Alpha occ. eigenvalues -- -1.07626 -1.01473 -0.95282 -0.85076 -0.81849 Alpha occ. eigenvalues -- -0.78611 -0.71977 -0.69766 -0.65671 -0.64186 Alpha occ. eigenvalues -- -0.62586 -0.59901 -0.51425 -0.49226 -0.47966 Alpha virt. eigenvalues -- -0.32750 -0.23435 -0.18682 -0.14355 -0.13008 Alpha virt. eigenvalues -- -0.11880 -0.11463 -0.10717 -0.10010 -0.09447 Alpha virt. eigenvalues -- -0.08098 -0.06245 -0.06018 -0.05736 -0.04276 Alpha virt. eigenvalues -- -0.03361 -0.02553 -0.01219 -0.00866 -0.00386 Alpha virt. eigenvalues -- 0.00298 0.02091 0.02560 0.03071 0.04926 Alpha virt. eigenvalues -- 0.04936 0.06038 0.07649 0.08728 0.09557 Alpha virt. eigenvalues -- 0.11095 0.11393 0.14206 0.14682 0.15554 Alpha virt. eigenvalues -- 0.17316 0.19124 0.19629 0.20210 0.22346 Alpha virt. eigenvalues -- 0.22963 0.25513 0.26838 0.27534 0.29209 Alpha virt. eigenvalues -- 0.30553 0.32546 0.33013 0.36562 0.38766 Alpha virt. eigenvalues -- 0.39384 0.40892 0.42143 0.42583 0.45275 Alpha virt. eigenvalues -- 0.45854 0.47917 0.51226 0.51462 0.55804 Alpha virt. eigenvalues -- 0.56600 0.59091 0.60303 0.61915 0.63675 Alpha virt. eigenvalues -- 0.65189 0.70330 0.72832 0.74778 0.80844 Alpha virt. eigenvalues -- 0.86833 0.88587 0.90392 0.91912 0.95440 Alpha virt. eigenvalues -- 0.98220 0.99848 1.01595 1.03548 1.04924 Alpha virt. eigenvalues -- 1.05823 1.10491 1.11793 1.17122 1.24239 Alpha virt. eigenvalues -- 1.24611 1.28359 1.34161 1.37839 1.45175 Alpha virt. eigenvalues -- 1.54674 1.56235 1.61338 1.64873 1.67081 Alpha virt. eigenvalues -- 1.68440 1.71563 1.74968 1.79293 1.79963 Alpha virt. eigenvalues -- 1.83758 1.86096 1.86792 1.92658 1.94978 Alpha virt. eigenvalues -- 2.00305 2.05786 2.12052 2.15103 2.19986 Alpha virt. eigenvalues -- 2.25087 2.34119 2.39765 2.51215 2.53836 Alpha virt. eigenvalues -- 2.55578 2.57723 2.62271 2.66794 2.67150 Alpha virt. eigenvalues -- 2.72221 2.76465 2.80224 2.86181 2.89406 Alpha virt. eigenvalues -- 2.95864 3.06667 3.09479 3.12945 3.13879 Alpha virt. eigenvalues -- 3.17681 3.24615 3.27252 3.28919 3.29259 Alpha virt. eigenvalues -- 3.32750 3.34827 3.37802 3.41885 3.44513 Alpha virt. eigenvalues -- 3.45149 3.46504 3.49382 3.65247 3.68462 Alpha virt. eigenvalues -- 3.77167 3.85534 4.19536 4.23276 4.55568 Alpha virt. eigenvalues -- 4.74868 5.16442 5.70163 6.00827 6.01429 Alpha virt. eigenvalues -- 6.09083 6.10306 6.16028 6.63383 6.67930 Alpha virt. eigenvalues -- 6.69934 6.79517 7.06137 7.15217 7.37367 Alpha virt. eigenvalues -- 7.38519 7.58249 23.50456 23.67332 23.74046 Alpha virt. eigenvalues -- 23.97172 47.86151 49.69089 289.57294 289.58502 Alpha virt. eigenvalues -- 289.801401020.69032 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.127001 0.195628 0.008611 0.059192 0.178070 -0.014069 2 C 0.195628 4.998159 0.257612 -0.117941 0.065500 -0.000415 3 O 0.008611 0.257612 7.793869 0.169024 -0.027956 0.004856 4 C 0.059192 -0.117941 0.169024 4.977646 0.441175 -0.022397 5 C 0.178070 0.065500 -0.027956 0.441175 5.048960 0.397243 6 H -0.014069 -0.000415 0.004856 -0.022397 0.397243 0.468192 7 H -0.007814 0.015687 -0.030167 0.392267 -0.004791 -0.001723 8 H -0.022991 0.407832 -0.034344 0.010737 -0.000420 0.000007 9 H 0.436465 -0.041806 0.003912 0.006211 -0.039484 -0.001887 10 Br 0.198930 0.024217 -0.010858 0.012239 -0.033843 -0.004175 7 8 9 10 1 C -0.007814 -0.022991 0.436465 0.198930 2 C 0.015687 0.407832 -0.041806 0.024217 3 O -0.030167 -0.034344 0.003912 -0.010858 4 C 0.392267 0.010737 0.006211 0.012239 5 C -0.004791 -0.000420 -0.039484 -0.033843 6 H -0.001723 0.000007 -0.001887 -0.004175 7 H 0.443391 -0.000109 -0.000085 -0.000697 8 H -0.000109 0.412577 -0.001112 -0.003583 9 H -0.000085 -0.001112 0.452939 -0.030298 10 Br -0.000697 -0.003583 -0.030298 34.612366 Mulliken charges: 1 1 C -0.159023 2 C 0.195528 3 O -0.134558 4 C 0.071847 5 C -0.024454 6 H 0.174368 7 H 0.194039 8 H 0.231407 9 H 0.215144 10 Br 0.235702 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056121 2 C 0.426935 3 O -0.134558 4 C 0.265886 5 C 0.149915 10 Br 0.235702 APT charges: 1 1 C 0.093376 2 C 0.572801 3 O -0.426708 4 C 0.237926 5 C -0.091416 6 H 0.152062 7 H 0.175475 8 H 0.154404 9 H 0.132933 10 Br -0.000853 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.226309 2 C 0.727206 3 O -0.426708 4 C 0.413400 5 C 0.060646 10 Br -0.000853 Electronic spatial extent (au): = 779.8208 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9004 Y= 0.0717 Z= 1.7104 Tot= 4.2595 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.3535 YY= -35.9538 ZZ= -40.0183 XY= -2.2439 XZ= 1.0705 YZ= -1.5886 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4217 YY= -0.1786 ZZ= -4.2431 XY= -2.2439 XZ= 1.0705 YZ= -1.5886 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.5056 YYY= -3.1228 ZZZ= 0.1995 XYY= 3.0754 XXY= 6.6416 XXZ= -16.3086 XZZ= 8.1567 YZZ= -0.7655 YYZ= 3.5697 XYZ= 4.3437 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -495.7851 YYYY= -142.6542 ZZZZ= -93.1718 XXXY= -12.9956 XXXZ= 22.9935 YYYX= -1.0642 YYYZ= -5.0770 ZZZX= 0.2091 ZZZY= 1.8403 XXYY= -124.2718 XXZZ= -103.8011 YYZZ= -47.0017 XXYZ= -10.1386 YYXZ= -3.8784 ZZXY= 1.4663 N-N= 3.935618933267D+02 E-N=-7.461112907446D+03 KE= 2.800236218262D+03 Exact polarizability: 82.200 0.608 56.789 2.126 -0.422 48.472 Approx polarizability: 146.546 11.195 92.949 0.488 1.311 82.316 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.6276 -2.9285 0.0113 0.0138 0.0154 2.3507 Low frequencies --- 95.5409 208.0599 376.1520 Diagonal vibrational polarizability: 38.0473059 10.4025569 4.1831352 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 -- 95.5407 208.0598 376.1520 Red. masses -- 8.5830 4.3245 5.1050 Frc consts -- 0.0462 0.1103 0.4256 IR Inten -- 13.0649 2.4213 7.1285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.17 0.24 0.05 -0.18 0.10 -0.20 0.01 0.17 2 6 0.26 0.12 0.07 -0.13 -0.13 0.13 -0.22 0.01 0.20 3 8 0.39 0.03 -0.15 -0.04 -0.01 0.06 -0.03 0.00 -0.05 4 6 0.22 -0.03 -0.08 0.25 0.03 -0.14 0.03 -0.00 -0.15 5 6 -0.05 0.07 0.16 0.24 -0.08 -0.03 -0.23 -0.01 0.19 6 1 -0.25 0.07 0.26 0.47 -0.08 -0.14 -0.34 -0.01 0.29 7 1 0.33 -0.09 -0.25 0.43 0.12 -0.34 0.22 -0.00 -0.41 8 1 0.29 0.16 0.15 -0.28 -0.16 0.19 -0.37 0.01 0.39 9 1 0.11 0.21 0.18 0.03 -0.19 0.10 0.02 0.00 0.10 10 35 -0.14 -0.06 -0.03 -0.06 0.06 -0.02 0.11 -0.00 -0.06 4 5 6 A A A Frequencies -- 570.4996 638.7227 797.3425 Red. masses -- 3.4120 3.8367 1.3112 Frc consts -- 0.6543 0.9222 0.4911 IR Inten -- 30.7823 1.1750 48.9997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.05 -0.28 -0.00 0.32 -0.03 0.00 0.04 2 6 0.17 0.03 -0.19 0.04 0.00 -0.05 -0.01 -0.01 0.01 3 8 -0.17 0.01 0.21 -0.00 0.03 -0.03 -0.03 0.02 0.03 4 6 0.10 -0.02 -0.15 -0.08 -0.04 0.11 0.08 -0.01 -0.09 5 6 -0.08 0.01 0.08 0.12 -0.01 -0.16 0.06 -0.02 -0.06 6 1 -0.07 0.02 -0.00 0.40 0.00 -0.51 -0.39 -0.04 0.56 7 1 0.38 -0.00 -0.51 -0.08 0.01 0.12 -0.40 -0.02 0.54 8 1 0.40 0.05 -0.45 0.20 -0.01 -0.29 0.07 -0.02 -0.14 9 1 -0.03 -0.16 0.07 -0.28 0.06 0.31 -0.12 0.11 0.05 10 35 0.00 -0.01 0.00 0.03 0.00 -0.02 0.00 0.00 -0.00 7 8 9 A A A Frequencies -- 815.8652 845.9881 890.4042 Red. masses -- 5.7426 5.9814 1.3911 Frc consts -- 2.2521 2.5222 0.6498 IR Inten -- 19.2381 11.4372 9.0618 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.11 0.07 -0.22 -0.21 -0.14 -0.05 -0.05 -0.02 2 6 0.02 -0.01 0.08 0.13 -0.26 0.09 0.09 0.06 -0.08 3 8 0.09 0.41 0.06 0.21 0.04 0.17 -0.00 0.06 0.02 4 6 -0.16 -0.15 -0.10 -0.11 0.27 -0.08 0.05 -0.06 -0.02 5 6 -0.12 -0.23 -0.07 -0.10 0.20 -0.07 -0.03 -0.01 0.03 6 1 -0.08 -0.25 -0.15 0.33 0.16 0.31 0.14 -0.00 -0.20 7 1 -0.06 -0.22 -0.26 -0.20 -0.26 -0.15 -0.20 -0.07 0.31 8 1 -0.22 -0.24 -0.51 0.16 -0.28 0.04 -0.44 0.08 0.65 9 1 0.20 0.13 0.03 -0.27 -0.11 -0.16 -0.16 -0.35 0.05 10 35 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 11 12 A A A Frequencies -- 908.3211 920.2577 986.2162 Red. masses -- 4.5359 1.3849 2.1152 Frc consts -- 2.2049 0.6910 1.2121 IR Inten -- 15.9608 2.6830 12.8972 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.05 0.14 -0.03 -0.02 -0.02 0.18 -0.04 0.14 2 6 0.08 0.17 -0.01 0.04 0.03 -0.03 -0.03 -0.05 -0.02 3 8 0.02 -0.15 0.02 -0.00 0.02 0.01 0.01 -0.04 0.00 4 6 -0.24 0.27 -0.19 -0.06 -0.02 0.09 -0.02 0.02 0.00 5 6 0.01 -0.21 -0.01 0.08 -0.02 -0.09 -0.06 0.18 -0.09 6 1 0.29 -0.24 0.19 -0.34 -0.05 0.57 -0.56 0.22 -0.24 7 1 -0.35 0.30 -0.07 0.37 0.02 -0.46 -0.04 -0.16 -0.04 8 1 0.10 0.28 0.36 -0.18 0.06 0.31 -0.17 -0.11 -0.05 9 1 -0.07 -0.09 0.22 -0.19 -0.06 0.04 -0.17 -0.52 0.32 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 -- 1037.4673 1066.0520 1141.2945 Red. masses -- 1.6592 1.1784 1.1920 Frc consts -- 1.0522 0.7890 0.9148 IR Inten -- 3.7464 11.2989 4.0072 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 0.08 -0.05 -0.07 0.03 -0.05 -0.03 -0.04 2 6 0.08 -0.16 -0.08 0.01 0.05 0.00 0.03 -0.02 0.03 3 8 -0.04 -0.01 -0.00 -0.01 -0.00 -0.01 0.02 0.02 0.01 4 6 -0.02 0.05 -0.01 -0.02 -0.01 -0.01 0.02 0.05 0.02 5 6 -0.01 0.00 -0.01 0.02 0.03 -0.05 -0.01 -0.07 -0.01 6 1 -0.10 0.01 -0.03 -0.10 0.03 0.06 -0.55 -0.03 -0.42 7 1 -0.01 0.15 0.00 -0.05 -0.06 0.01 0.11 0.67 0.11 8 1 -0.51 -0.29 0.24 0.11 0.11 0.06 0.16 0.03 0.06 9 1 0.39 0.58 -0.10 0.90 -0.29 -0.22 -0.02 -0.08 -0.04 10 35 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 16 17 18 A A A Frequencies -- 1276.0194 1293.2551 1335.2412 Red. masses -- 1.2680 2.0231 2.1066 Frc consts -- 1.2164 1.9936 2.2129 IR Inten -- 2.1019 105.1606 19.1306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.01 0.08 -0.13 0.04 0.01 0.19 -0.01 2 6 0.03 -0.01 0.05 0.08 -0.03 0.07 0.02 -0.19 0.04 3 8 0.02 -0.02 0.01 -0.10 0.04 -0.08 -0.06 0.08 -0.05 4 6 -0.02 -0.06 -0.02 0.00 -0.09 -0.00 -0.05 0.02 -0.03 5 6 -0.04 0.02 -0.04 -0.10 0.11 -0.06 0.06 -0.05 0.03 6 1 0.36 -0.02 0.28 0.31 0.08 0.23 -0.00 -0.05 0.00 7 1 0.06 0.56 0.08 0.08 0.46 0.07 -0.10 -0.25 -0.07 8 1 -0.30 -0.22 -0.27 0.49 0.18 0.37 0.58 0.07 0.43 9 1 0.06 -0.48 0.06 -0.09 0.35 0.03 0.02 -0.54 0.11 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 -- 1502.9703 1635.1721 3155.6348 Red. masses -- 3.9563 5.4395 1.0898 Frc consts -- 5.2656 8.5691 6.3938 IR Inten -- 83.3670 28.1965 28.8739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.06 -0.01 -0.03 -0.02 -0.03 -0.01 -0.08 2 6 0.30 0.07 0.27 -0.06 -0.02 -0.05 0.00 -0.00 0.00 3 8 -0.17 -0.02 -0.15 0.07 0.00 0.05 0.00 0.00 0.00 4 6 -0.04 0.04 -0.03 -0.28 -0.25 -0.22 0.00 0.00 -0.00 5 6 0.10 0.02 0.08 0.31 0.20 0.25 0.00 0.00 0.00 6 1 -0.27 0.06 -0.21 -0.24 0.33 -0.18 -0.00 -0.02 -0.00 7 1 -0.10 -0.35 -0.11 -0.26 0.50 -0.18 0.00 -0.00 0.00 8 1 -0.41 -0.36 -0.41 0.04 0.05 0.05 -0.02 0.04 -0.01 9 1 -0.13 -0.08 -0.04 -0.09 0.19 -0.04 0.28 0.14 0.94 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 -- 3223.3054 3254.6221 3290.3467 Red. masses -- 1.0999 1.0953 1.1108 Frc consts -- 6.7328 6.8359 7.0852 IR Inten -- 45.5334 28.5702 29.8036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 0.03 -0.08 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.07 0.01 -0.06 5 6 -0.00 -0.00 -0.00 -0.01 -0.09 -0.01 0.01 0.03 0.01 6 1 0.00 0.04 0.00 0.04 0.95 0.07 -0.02 -0.28 -0.02 7 1 -0.02 0.01 -0.02 0.22 -0.06 0.17 0.75 -0.18 0.57 8 1 -0.30 0.92 -0.24 0.01 -0.03 0.01 -0.01 0.03 -0.01 9 1 -0.01 -0.01 -0.04 0.01 0.00 0.02 -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 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 35 and mass 78.91834 Molecular mass: 146.94455 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 292.511430 1153.837296 1272.889678 X 0.999750 -0.016430 0.015162 Y 0.016814 0.999533 -0.025531 Z -0.014736 0.025779 0.999559 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.29610 0.07507 0.06805 Rotational constants (GHZ): 6.16981 1.56412 1.41783 Zero-point vibrational energy 187004.7 (Joules/Mol) 44.69521 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 137.46 299.35 541.20 820.82 918.98 (Kelvin) 1147.20 1173.85 1217.19 1281.09 1306.87 1324.05 1418.95 1492.68 1533.81 1642.07 1835.91 1860.71 1921.11 2162.44 2352.65 4540.25 4637.62 4682.68 4734.08 Zero-point correction= 0.071226 (Hartree/Particle) Thermal correction to Energy= 0.076540 Thermal correction to Enthalpy= 0.077484 Thermal correction to Gibbs Free Energy= 0.040728 Sum of electronic and zero-point Energies= -2803.851618 Sum of electronic and thermal Energies= -2803.846305 Sum of electronic and thermal Enthalpies= -2803.845361 Sum of electronic and thermal Free Energies= -2803.882117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 48.029 18.494 77.359 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.865 Rotational 0.889 2.981 27.554 Vibrational 46.252 12.532 8.939 Vibration 1 0.603 1.952 3.543 Vibration 2 0.641 1.828 2.061 Vibration 3 0.747 1.521 1.055 Vibration 4 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.184663D-18 -18.733620 -43.135754 Total V=0 0.106708D+15 14.028195 32.301113 Vib (Bot) 0.112412D-31 -31.949189 -73.565725 Vib (Bot) 1 0.214987D+01 0.332413 0.765409 Vib (Bot) 2 0.955349D+00 -0.019838 -0.045678 Vib (Bot) 3 0.481960D+00 -0.316989 -0.729894 Vib (Bot) 4 0.269639D+00 -0.569217 -1.310670 Vib (V=0) 0.649570D+01 0.812626 1.871141 Vib (V=0) 1 0.270725D+01 0.432529 0.995934 Vib (V=0) 2 0.157828D+01 0.198185 0.456337 Vib (V=0) 3 0.119447D+01 0.077174 0.177701 Vib (V=0) 4 0.106807D+01 0.028600 0.065855 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.700139D+08 7.845184 18.064204 Rotational 0.234631D+06 5.370385 12.365768 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084098 -0.000009348 -0.000050777 2 6 0.000023734 -0.000026834 0.000099542 3 8 -0.000039291 0.000012162 -0.000096365 4 6 0.000004693 -0.000003057 0.000042377 5 6 -0.000052198 0.000019256 0.000026591 6 1 0.000013218 0.000005715 0.000006241 7 1 0.000008621 -0.000008429 -0.000023833 8 1 -0.000016218 -0.000001495 -0.000014820 9 1 -0.000029490 0.000021246 0.000024315 10 35 0.000002833 -0.000009217 -0.000013271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099542 RMS 0.000037042 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040276 RMS 0.000018142 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 --- 0.00505 0.01211 0.01702 0.02435 0.04027 Eigenvalues --- 0.04068 0.04905 0.07341 0.08497 0.09581 Eigenvalues --- 0.09833 0.11660 0.14856 0.18526 0.22465 Eigenvalues --- 0.26681 0.32834 0.34882 0.35270 0.36410 Eigenvalues --- 0.37197 0.37782 0.51439 0.59760 Angle between quadratic step and forces= 44.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024991 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77480 0.00003 0.00000 0.00015 0.00015 2.77494 R2 2.80298 -0.00004 0.00000 -0.00019 -0.00019 2.80280 R3 2.05234 -0.00000 0.00000 -0.00000 -0.00000 2.05234 R4 3.81723 -0.00001 0.00000 -0.00010 -0.00010 3.81712 R5 2.40798 -0.00004 0.00000 -0.00013 -0.00013 2.40786 R6 2.04786 0.00000 0.00000 0.00001 0.00001 2.04787 R7 2.72097 -0.00003 0.00000 -0.00012 -0.00012 2.72086 R8 2.50440 -0.00002 0.00000 0.00000 0.00000 2.50440 R9 2.03503 0.00000 0.00000 0.00001 0.00001 2.03504 R10 2.03829 -0.00000 0.00000 -0.00000 -0.00000 2.03829 A1 1.78463 0.00001 0.00000 0.00002 0.00002 1.78465 A2 2.07640 -0.00003 0.00000 -0.00037 -0.00037 2.07603 A3 1.62954 0.00002 0.00000 0.00043 0.00043 1.62997 A4 2.10206 0.00003 0.00000 0.00037 0.00037 2.10244 A5 1.95926 -0.00001 0.00000 -0.00008 -0.00008 1.95918 A6 1.85776 -0.00002 0.00000 -0.00036 -0.00036 1.85740 A7 1.94511 -0.00003 0.00000 -0.00014 -0.00014 1.94497 A8 2.26454 -0.00001 0.00000 -0.00013 -0.00013 2.26441 A9 2.07343 0.00004 0.00000 0.00026 0.00026 2.07369 A10 1.89451 0.00004 0.00000 0.00014 0.00014 1.89465 A11 1.91891 -0.00002 0.00000 -0.00007 -0.00007 1.91884 A12 1.98620 0.00003 0.00000 0.00026 0.00026 1.98647 A13 2.37798 -0.00002 0.00000 -0.00019 -0.00019 2.37779 A14 1.88024 0.00001 0.00000 0.00004 0.00004 1.88028 A15 2.18835 0.00001 0.00000 0.00016 0.00016 2.18850 A16 2.21459 -0.00002 0.00000 -0.00020 -0.00020 2.21440 D1 0.04784 0.00000 0.00000 0.00008 0.00008 0.04792 D2 -3.10986 -0.00001 0.00000 -0.00015 -0.00015 -3.11001 D3 2.41211 0.00002 0.00000 0.00031 0.00031 2.41242 D4 -0.74559 0.00001 0.00000 0.00008 0.00008 -0.74551 D5 -1.93561 0.00001 0.00000 0.00005 0.00005 -1.93556 D6 1.18988 -0.00000 0.00000 -0.00018 -0.00018 1.18969 D7 -0.02571 -0.00000 0.00000 -0.00000 -0.00000 -0.02571 D8 3.11924 -0.00000 0.00000 0.00010 0.00010 3.11934 D9 -2.37537 0.00001 0.00000 0.00019 0.00019 -2.37517 D10 0.76958 0.00000 0.00000 0.00030 0.00030 0.76988 D11 1.69949 0.00002 0.00000 0.00046 0.00046 1.69995 D12 -1.43875 0.00001 0.00000 0.00057 0.00057 -1.43818 D13 -0.05025 -0.00000 0.00000 -0.00012 -0.00012 -0.05037 D14 3.10548 0.00001 0.00000 0.00008 0.00008 3.10556 D15 0.03269 0.00000 0.00000 0.00013 0.00013 0.03282 D16 -3.12107 0.00001 0.00000 0.00014 0.00014 -3.12094 D17 -0.00121 -0.00000 0.00000 -0.00007 -0.00007 -0.00128 D18 3.13696 0.00000 0.00000 -0.00018 -0.00018 3.13679 D19 -3.12670 -0.00000 0.00000 -0.00009 -0.00009 -3.12678 D20 0.01147 0.00000 0.00000 -0.00019 -0.00019 0.01128 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001091 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-6.167733D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4684 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4833 -DE/DX = 0.0 ! ! R3 R(1,9) 1.086 -DE/DX = 0.0 ! ! R4 R(1,10) 2.02 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2742 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0837 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4399 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3253 -DE/DX = 0.0 ! ! R9 R(4,7) 1.0769 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0786 -DE/DX = 0.0 ! ! A1 A(2,1,5) 102.2518 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.9692 -DE/DX = 0.0 ! ! A3 A(2,1,10) 93.366 -DE/DX = 0.0 ! ! A4 A(5,1,9) 120.4394 -DE/DX = 0.0 ! ! A5 A(5,1,10) 112.2576 -DE/DX = 0.0 ! ! A6 A(9,1,10) 106.4419 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4465 -DE/DX = 0.0 ! ! A8 A(1,2,8) 129.7484 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.799 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.5474 -DE/DX = 0.0 ! ! A11 A(3,4,5) 109.9455 -DE/DX = 0.0 ! ! A12 A(3,4,7) 113.8009 -DE/DX = 0.0 ! ! A13 A(5,4,7) 136.2483 -DE/DX = 0.0 ! ! A14 A(1,5,4) 107.7299 -DE/DX = 0.0 ! ! A15 A(1,5,6) 125.3831 -DE/DX = 0.0 ! ! A16 A(4,5,6) 126.8868 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 2.7409 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) -178.1818 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 138.2036 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) -42.7191 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) -110.9023 -DE/DX = 0.0 ! ! D6 D(10,1,2,8) 68.1749 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) -1.4733 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) 178.7191 -DE/DX = 0.0 ! ! D9 D(9,1,5,4) -136.0985 -DE/DX = 0.0 ! ! D10 D(9,1,5,6) 44.0939 -DE/DX = 0.0 ! ! D11 D(10,1,5,4) 97.3736 -DE/DX = 0.0 ! ! D12 D(10,1,5,6) -82.4341 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -2.8789 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 177.9307 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 1.873 -DE/DX = 0.0 ! ! D16 D(2,3,4,7) -178.8243 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) -0.0692 -DE/DX = 0.0 ! ! D18 D(3,4,5,6) 179.7347 -DE/DX = 0.0 ! ! D19 D(7,4,5,1) -179.1467 -DE/DX = 0.0 ! ! D20 D(7,4,5,6) 0.6573 -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 0.167583D+01 0.425952D+01 0.142082D+02 x 0.796140D+00 0.202359D+01 0.674996D+01 y -0.143442D+01 -0.364594D+01 -0.121616D+02 z 0.342022D+00 0.869333D+00 0.289978D+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 0.624869D+02 0.925961D+01 0.103027D+02 aniso 0.306834D+02 0.454681D+01 0.505901D+01 xx 0.702061D+02 0.104035D+02 0.115754D+02 yx -0.137754D+02 -0.204131D+01 -0.227126D+01 yy 0.576243D+02 0.853904D+01 0.950096D+01 zx 0.615918D+01 0.912696D+00 0.101551D+01 zy -0.635851D+01 -0.942234D+00 -0.104838D+01 zz 0.596304D+02 0.883632D+01 0.983173D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00953565 -0.15370649 0.07364783 6 -1.04963067 2.34574545 0.64845633 8 0.55905426 3.74848896 1.76327453 6 2.82875311 2.30502156 2.17385061 6 2.56893985 0.01041792 1.20467713 1 3.95280021 -1.48606451 1.21527265 1 4.29114626 3.33303052 3.14645197 1 -2.90743206 3.10558185 0.24229447 1 -1.15359363 -1.81837821 0.37043960 35 0.04885047 0.47977703 -3.69044034 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.167583D+01 0.425952D+01 0.142082D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.167583D+01 0.425952D+01 0.142082D+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 0.624869D+02 0.925961D+01 0.103027D+02 aniso 0.306834D+02 0.454681D+01 0.505901D+01 xx 0.561090D+02 0.831450D+01 0.925113D+01 yx -0.676530D+00 -0.100251D+00 -0.111545D+00 yy 0.561851D+02 0.832577D+01 0.926367D+01 zx 0.864068D+01 0.128042D+01 0.142466D+01 zy 0.108683D+02 0.161052D+01 0.179195D+01 zz 0.751667D+02 0.111386D+02 0.123933D+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\\C4H4SBr(+1) 3-position bromonium arenium furan\\1 ,1\C,-0.0048539022,-0.0635010119,-0.0640645358\C,0.1309024029,0.004715 3448,1.3964134031\O,1.3535669046,0.0778823554,1.7477662342\C,2.1747652 384,-0.0015391317,0.5676926255\C,1.4093292714,-0.0844017552,-0.5110020 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28,-0.01423086,0.01228791\\-0.00008410,0.00000935,0.00005078,-0.000023 73,0.00002683,-0.00009954,0.00003929,-0.00001216,0.00009636,-0.0000046 9,0.00000306,-0.00004238,0.00005220,-0.00001926,-0.00002659,-0.0000132 2,-0.00000571,-0.00000624,-0.00000862,0.00000843,0.00002383,0.00001622 ,0.00000149,0.00001482,0.00002949,-0.00002125,-0.00002432,-0.00000283, 0.00000922,0.00001327\\\@ The archive entry for this job was punched. WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 12 minutes 47.2 seconds. Elapsed time: 0 days 0 hours 12 minutes 49.6 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 08:51:00 2024.