Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556431/Gau-24039.inp" -scrdir="/scratch/webmo-13362/556431/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 24040. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 26-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Acetonitrile) Geom=Connec tivity ---------------------------------------------------------------------- 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=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 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=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=2,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 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; ----------------------------------------- C4H7Br E 1-bromo-2-butene in acetonitrile ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 Br 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 4 A6 5 D5 0 H 2 B8 1 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.4989 B2 1.33952 B3 1.48046 B4 1.08897 B5 2.03377 B6 1.08858 B7 1.08935 B8 1.09126 B9 1.09801 B10 1.09817 B11 1.09462 A1 125.10532 A2 123.23614 A3 113.86609 A4 111.18062 A5 113.58302 A6 116.56855 A7 116.2156 A8 110.92627 A9 110.74253 A10 111.8008 D1 -177.95676 D2 -47.2068 D3 67.604 D4 -175.37764 D5 133.91271 D6 -179.5806 D7 120.50011 D8 -121.5192 D9 -0.55677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4989 estimate D2E/DX2 ! ! R2 R(1,10) 1.098 estimate D2E/DX2 ! ! R3 R(1,11) 1.0982 estimate D2E/DX2 ! ! R4 R(1,12) 1.0946 estimate D2E/DX2 ! ! R5 R(2,3) 1.3395 estimate D2E/DX2 ! ! R6 R(2,9) 1.0913 estimate D2E/DX2 ! ! R7 R(3,4) 1.4805 estimate D2E/DX2 ! ! R8 R(3,8) 1.0893 estimate D2E/DX2 ! ! R9 R(4,5) 1.089 estimate D2E/DX2 ! ! R10 R(4,6) 2.0338 estimate D2E/DX2 ! ! R11 R(4,7) 1.0886 estimate D2E/DX2 ! ! A1 A(2,1,10) 110.9263 estimate D2E/DX2 ! ! A2 A(2,1,11) 110.7425 estimate D2E/DX2 ! ! A3 A(2,1,12) 111.8008 estimate D2E/DX2 ! ! A4 A(10,1,11) 106.4588 estimate D2E/DX2 ! ! A5 A(10,1,12) 108.346 estimate D2E/DX2 ! ! A6 A(11,1,12) 108.3721 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.1053 estimate D2E/DX2 ! ! A8 A(1,2,9) 116.2156 estimate D2E/DX2 ! ! A9 A(3,2,9) 118.6778 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.2361 estimate D2E/DX2 ! ! A11 A(2,3,8) 120.1858 estimate D2E/DX2 ! ! A12 A(4,3,8) 116.5685 estimate D2E/DX2 ! ! A13 A(3,4,5) 113.8661 estimate D2E/DX2 ! ! A14 A(3,4,6) 111.1806 estimate D2E/DX2 ! ! A15 A(3,4,7) 113.583 estimate D2E/DX2 ! ! A16 A(5,4,6) 102.2181 estimate D2E/DX2 ! ! A17 A(5,4,7) 110.8603 estimate D2E/DX2 ! ! A18 A(6,4,7) 104.1026 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 120.5001 estimate D2E/DX2 ! ! D2 D(10,1,2,9) -59.0805 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -121.5192 estimate D2E/DX2 ! ! D4 D(11,1,2,9) 58.9002 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -0.5568 estimate D2E/DX2 ! ! D6 D(12,1,2,9) 179.8626 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -177.9568 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 0.8849 estimate D2E/DX2 ! ! D9 D(9,2,3,4) 1.6144 estimate D2E/DX2 ! ! D10 D(9,2,3,8) -179.544 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -47.2068 estimate D2E/DX2 ! ! D12 D(2,3,4,6) 67.604 estimate D2E/DX2 ! ! D13 D(2,3,4,7) -175.3776 estimate D2E/DX2 ! ! D14 D(8,3,4,5) 133.9127 estimate D2E/DX2 ! ! D15 D(8,3,4,6) -111.2765 estimate D2E/DX2 ! ! D16 D(8,3,4,7) 5.7419 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 55 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.498895 3 6 0 1.095852 0.000000 2.269225 4 6 0 1.048016 -0.044150 3.748256 5 1 0 0.342752 0.659796 4.187483 6 35 0 0.338220 -1.832410 4.407451 7 1 0 2.025989 0.042644 4.218417 8 1 0 2.085397 0.014542 1.813963 9 1 0 -0.978983 -0.007166 1.980959 10 1 0 -0.520524 -0.883671 -0.392171 11 1 0 -0.536893 0.875471 -0.388938 12 1 0 1.016288 0.009876 -0.406522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498895 0.000000 3 C 2.519975 1.339515 0.000000 4 C 3.892263 2.481917 1.480463 0.000000 5 H 4.252979 2.789501 2.163840 1.088970 0.000000 6 Br 4.785159 3.454246 2.916118 2.033771 2.501899 7 H 4.679903 3.391497 2.160167 1.088584 1.793075 8 H 2.763974 2.109114 1.089346 2.195700 3.014426 9 H 2.209673 1.091258 2.094777 2.689504 2.657174 10 H 1.098007 2.151267 3.236754 4.506468 4.909254 11 H 1.098169 2.149096 3.240083 4.524822 4.665182 12 H 1.094622 2.159526 2.676948 4.155250 4.688382 6 7 8 9 10 6 Br 0.000000 7 H 2.529847 0.000000 8 H 3.631810 2.405353 0.000000 9 H 3.309744 3.746806 3.069004 0.000000 10 H 4.967284 5.347926 3.530530 2.571029 0.000000 11 H 5.577077 5.337573 3.531342 2.567275 1.759221 12 H 5.198858 4.733987 2.464461 3.111504 1.777758 11 12 11 H 0.000000 12 H 1.778183 0.000000 Stoichiometry C4H7Br Framework group C1[X(C4H7Br)] Deg. of freedom 30 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 -3.306654 -0.570838 -0.113806 2 6 0 -1.957245 -0.110005 0.348162 3 6 0 -1.214195 0.826113 -0.256703 4 6 0 0.134284 1.219149 0.211161 5 1 0 0.193027 1.401058 1.283222 6 35 0 1.469926 -0.293434 -0.042571 7 1 0 0.564191 2.049026 -0.346960 8 1 0 -1.585612 1.327853 -1.149441 9 1 0 -1.564416 -0.591558 1.245177 10 1 0 -3.300636 -1.647342 -0.329959 11 1 0 -4.060137 -0.415028 0.669752 12 1 0 -3.630961 -0.040341 -1.014692 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8668501 1.2140579 1.1116031 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 223 primitive gaussians, 104 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 292.6950589526 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 12. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -3.306654 -0.570838 -0.113806 2 C 2 1.9255 1.100 -1.957245 -0.110005 0.348162 3 C 3 1.9255 1.100 -1.214195 0.826113 -0.256703 4 C 4 1.9255 1.100 0.134284 1.219149 0.211161 5 H 5 1.4430 1.100 0.193027 1.401058 1.283222 6 Br 6 2.0945 1.100 1.469926 -0.293434 -0.042571 7 H 7 1.4430 1.100 0.564191 2.049026 -0.346960 8 H 8 1.4430 1.100 -1.585612 1.327853 -1.149441 9 H 9 1.4430 1.100 -1.564416 -0.591558 1.245177 10 H 10 1.4430 1.100 -3.300636 -1.647342 -0.329959 11 H 11 1.4430 1.100 -4.060137 -0.415028 0.669752 12 H 12 1.4430 1.100 -3.630961 -0.040341 -1.014692 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 104 RedAO= T EigKep= 7.52D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=26078896. 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. Inv3: Mode=1 IEnd= 4248300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1190. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 557 498. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1186. Iteration 1 A^-1*A deviation from orthogonality is 1.20D-15 for 828 561. EnCoef did 100 forward-backward iterations Error on total polarization charges = 0.00875 SCF Done: E(RB3LYP) = -2728.33163252 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0064 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.89288 -61.85554 -56.37604 -56.37258 -56.37254 Alpha occ. eigenvalues -- -10.24324 -10.19917 -10.19269 -10.18425 -8.56706 Alpha occ. eigenvalues -- -6.52031 -6.50851 -6.50847 -2.63603 -2.63276 Alpha occ. eigenvalues -- -2.63273 -2.62333 -2.62333 -0.82175 -0.76962 Alpha occ. eigenvalues -- -0.70926 -0.63906 -0.55508 -0.46697 -0.46065 Alpha occ. eigenvalues -- -0.41632 -0.40462 -0.37988 -0.37441 -0.35388 Alpha occ. eigenvalues -- -0.28037 -0.27345 -0.24734 Alpha virt. eigenvalues -- -0.03607 0.04691 0.11017 0.11995 0.12687 Alpha virt. eigenvalues -- 0.16305 0.17495 0.17683 0.19750 0.23402 Alpha virt. eigenvalues -- 0.27514 0.30338 0.37694 0.43667 0.43894 Alpha virt. eigenvalues -- 0.46332 0.47248 0.47800 0.49790 0.50630 Alpha virt. eigenvalues -- 0.53206 0.53996 0.54695 0.57296 0.61551 Alpha virt. eigenvalues -- 0.65640 0.68444 0.70843 0.73068 0.76425 Alpha virt. eigenvalues -- 0.77810 0.83983 0.87624 0.88092 0.88853 Alpha virt. eigenvalues -- 0.89420 0.92083 0.95588 0.96697 1.07908 Alpha virt. eigenvalues -- 1.16863 1.23892 1.25426 1.39143 1.44730 Alpha virt. eigenvalues -- 1.46761 1.57896 1.61484 1.76870 1.79565 Alpha virt. eigenvalues -- 1.86745 1.90576 1.96088 2.04486 2.08788 Alpha virt. eigenvalues -- 2.13811 2.19412 2.26208 2.32364 2.34017 Alpha virt. eigenvalues -- 2.41213 2.48483 2.64867 2.81667 2.93311 Alpha virt. eigenvalues -- 4.11381 4.17078 4.29732 4.44264 8.62418 Alpha virt. eigenvalues -- 72.88575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092770 0.377158 -0.028040 0.005174 -0.000025 -0.000183 2 C 0.377158 4.820841 0.680249 -0.037291 -0.007472 -0.009190 3 C -0.028040 0.680249 4.905396 0.362295 -0.032397 -0.056251 4 C 0.005174 -0.037291 0.362295 5.097820 0.369979 0.227604 5 H -0.000025 -0.007472 -0.032397 0.369979 0.518947 -0.039326 6 Br -0.000183 -0.009190 -0.056251 0.227604 -0.039326 35.121616 7 H -0.000154 0.004382 -0.025858 0.365314 -0.030579 -0.035160 8 H -0.009686 -0.041056 0.371383 -0.051238 0.004066 0.003369 9 H -0.051029 0.372595 -0.052425 -0.009638 0.002731 0.003897 10 H 0.368303 -0.029339 -0.000671 -0.000129 -0.000011 0.000137 11 H 0.366894 -0.029279 -0.000676 -0.000195 0.000025 -0.000019 12 H 0.376453 -0.036449 -0.005372 0.000120 0.000009 -0.000004 7 8 9 10 11 12 1 C -0.000154 -0.009686 -0.051029 0.368303 0.366894 0.376453 2 C 0.004382 -0.041056 0.372595 -0.029339 -0.029279 -0.036449 3 C -0.025858 0.371383 -0.052425 -0.000671 -0.000676 -0.005372 4 C 0.365314 -0.051238 -0.009638 -0.000129 -0.000195 0.000120 5 H -0.030579 0.004066 0.002731 -0.000011 0.000025 0.000009 6 Br -0.035160 0.003369 0.003897 0.000137 -0.000019 -0.000004 7 H 0.518724 -0.004808 0.000194 0.000002 0.000002 0.000001 8 H -0.004808 0.562331 0.005838 0.000076 0.000189 0.006144 9 H 0.000194 0.005838 0.577007 -0.000974 -0.000686 0.004379 10 H 0.000002 0.000076 -0.000974 0.553162 -0.033385 -0.027503 11 H 0.000002 0.000189 -0.000686 -0.033385 0.555363 -0.026915 12 H 0.000001 0.006144 0.004379 -0.027503 -0.026915 0.544931 Mulliken charges: 1 1 C -0.497635 2 C -0.065147 3 C -0.117633 4 C -0.329815 5 H 0.214053 6 Br -0.216489 7 H 0.207942 8 H 0.153393 9 H 0.148112 10 H 0.170331 11 H 0.168683 12 H 0.164206 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005585 2 C 0.082964 3 C 0.035760 4 C 0.092180 6 Br -0.216489 Electronic spatial extent (au): = 1008.1182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7431 Y= 1.5068 Z= 0.4375 Tot= 3.1601 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6653 YY= -40.7799 ZZ= -42.7936 XY= 1.5983 XZ= 0.2015 YZ= -0.7897 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5857 YY= 1.2997 ZZ= -0.7140 XY= 1.5983 XZ= 0.2015 YZ= -0.7897 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.1487 YYY= -5.6787 ZZZ= 0.4985 XYY= 16.7954 XXY= -8.2943 XXZ= -1.2836 XZZ= 12.2417 YZZ= -0.7932 YYZ= -1.8651 XYZ= 2.4102 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -948.8551 YYYY= -168.2350 ZZZZ= -78.2274 XXXY= -9.3284 XXXZ= -4.6831 YYYX= -7.2610 YYYZ= -1.7417 ZZZX= -0.8225 ZZZY= -0.1549 XXYY= -189.1488 XXZZ= -173.8209 YYZZ= -40.6260 XXYZ= -3.7961 YYXZ= 1.1329 ZZXY= -4.6490 N-N= 2.926950589526D+02 E-N=-7.081871004729D+03 KE= 2.711078688948D+03 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000140539 0.001816472 0.000502775 2 6 0.001850828 0.002467429 -0.002139218 3 6 -0.001215210 -0.000213609 -0.005409781 4 6 -0.001274275 0.000249397 0.004338551 5 1 0.000533347 -0.000197887 0.000774157 6 35 0.001731521 -0.000514308 0.002134598 7 1 -0.001165723 0.000346937 0.000379029 8 1 -0.000267971 -0.002282505 -0.000398823 9 1 -0.000004117 -0.001317941 0.000044340 10 1 -0.000032647 -0.000169664 0.000181330 11 1 -0.000092081 -0.000122464 -0.000458558 12 1 0.000076868 -0.000061855 0.000051601 ------------------------------------------------------------------- Cartesian Forces: Max 0.005409781 RMS 0.001552890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007627725 RMS 0.001824860 Search for a local minimum. Step number 1 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00781 0.01024 0.01647 0.01802 0.02889 Eigenvalues --- 0.06939 0.07100 0.07323 0.07401 0.13013 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22242 Eigenvalues --- 0.32494 0.33885 0.33904 0.34284 0.34517 Eigenvalues --- 0.34668 0.34888 0.34932 0.34977 0.57314 RFO step: Lambda=-1.55869895D-03 EMin= 7.80562414D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06553236 RMS(Int)= 0.00221831 Iteration 2 RMS(Cart)= 0.00266622 RMS(Int)= 0.00009969 Iteration 3 RMS(Cart)= 0.00000411 RMS(Int)= 0.00009967 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83250 -0.00028 0.00000 -0.00085 -0.00085 2.83165 R2 2.07493 0.00009 0.00000 0.00025 0.00025 2.07518 R3 2.07524 0.00011 0.00000 0.00033 0.00033 2.07557 R4 2.06854 0.00005 0.00000 0.00015 0.00015 2.06869 R5 2.53132 -0.00031 0.00000 -0.00054 -0.00054 2.53077 R6 2.06218 0.00003 0.00000 0.00009 0.00009 2.06227 R7 2.79767 0.00763 0.00000 0.02200 0.02200 2.81967 R8 2.05857 -0.00011 0.00000 -0.00031 -0.00031 2.05826 R9 2.05786 -0.00016 0.00000 -0.00046 -0.00046 2.05740 R10 3.84327 0.00054 0.00000 0.00411 0.00411 3.84738 R11 2.05713 -0.00086 0.00000 -0.00244 -0.00244 2.05469 A1 1.93603 -0.00048 0.00000 -0.00366 -0.00366 1.93237 A2 1.93282 0.00079 0.00000 0.00565 0.00565 1.93847 A3 1.95129 -0.00016 0.00000 -0.00108 -0.00109 1.95020 A4 1.85806 -0.00014 0.00000 -0.00074 -0.00074 1.85732 A5 1.89099 0.00011 0.00000 -0.00071 -0.00071 1.89028 A6 1.89145 -0.00012 0.00000 0.00052 0.00052 1.89197 A7 2.18350 0.00015 0.00000 0.00065 0.00065 2.18415 A8 2.02834 -0.00003 0.00000 -0.00006 -0.00006 2.02829 A9 2.07132 -0.00012 0.00000 -0.00060 -0.00061 2.07071 A10 2.15088 0.00383 0.00000 0.01743 0.01723 2.16811 A11 2.09764 -0.00235 0.00000 -0.01112 -0.01131 2.08632 A12 2.03450 -0.00147 0.00000 -0.00568 -0.00588 2.02863 A13 1.98734 0.00064 0.00000 0.00817 0.00797 1.99530 A14 1.94047 0.00544 0.00000 0.02622 0.02606 1.96653 A15 1.98240 -0.00075 0.00000 -0.00867 -0.00863 1.97377 A16 1.78404 -0.00105 0.00000 0.00849 0.00811 1.79215 A17 1.93488 -0.00110 0.00000 -0.01196 -0.01197 1.92291 A18 1.81693 -0.00336 0.00000 -0.02217 -0.02208 1.79485 D1 2.10312 -0.00017 0.00000 -0.00747 -0.00746 2.09566 D2 -1.03115 -0.00014 0.00000 -0.00558 -0.00557 -1.03672 D3 -2.12091 -0.00015 0.00000 -0.00712 -0.00712 -2.12803 D4 1.02800 -0.00011 0.00000 -0.00523 -0.00523 1.02277 D5 -0.00972 0.00013 0.00000 -0.00327 -0.00327 -0.01299 D6 3.13920 0.00016 0.00000 -0.00138 -0.00138 3.13781 D7 -3.10593 -0.00158 0.00000 -0.05802 -0.05798 3.11927 D8 0.01544 -0.00083 0.00000 -0.02027 -0.02031 -0.00487 D9 0.02818 -0.00161 0.00000 -0.05995 -0.05991 -0.03173 D10 -3.13363 -0.00086 0.00000 -0.02220 -0.02224 3.12731 D11 -0.82391 0.00007 0.00000 0.09990 0.09978 -0.72414 D12 1.17991 0.00276 0.00000 0.13325 0.13345 1.31337 D13 -3.06092 0.00173 0.00000 0.11734 0.11733 -2.94359 D14 2.33722 -0.00065 0.00000 0.06348 0.06331 2.40053 D15 -1.94214 0.00205 0.00000 0.09684 0.09699 -1.84515 D16 0.10021 0.00102 0.00000 0.08092 0.08086 0.18108 Item Value Threshold Converged? Maximum Force 0.007628 0.000450 NO RMS Force 0.001825 0.000300 NO Maximum Displacement 0.226270 0.001800 NO RMS Displacement 0.066141 0.001200 NO Predicted change in Energy=-8.378431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004248 0.023777 -0.015805 2 6 0 -0.013135 -0.003739 1.482288 3 6 0 1.072455 -0.051494 2.265068 4 6 0 1.032246 -0.050638 3.756630 5 1 0 0.306588 0.638587 4.185251 6 35 0 0.454381 -1.844347 4.527187 7 1 0 2.008691 0.103498 4.209404 8 1 0 2.061739 -0.077760 1.810153 9 1 0 -0.997521 0.008439 1.953230 10 1 0 -0.532753 -0.841603 -0.426486 11 1 0 -0.506403 0.916985 -0.400212 12 1 0 1.025579 0.013225 -0.409688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498446 0.000000 3 C 2.519744 1.339228 0.000000 4 C 3.910701 2.503528 1.492104 0.000000 5 H 4.256556 2.796572 2.179419 1.088727 0.000000 6 Br 4.932675 3.588569 2.951868 2.035947 2.510721 7 H 4.677236 3.396535 2.163563 1.087294 1.784393 8 H 2.752763 2.101922 1.089184 2.202127 3.038881 9 H 2.209270 1.091307 2.094191 2.715824 2.660772 10 H 1.098140 2.148357 3.231938 4.535781 4.915646 11 H 1.098342 2.152870 3.245683 4.536857 4.665290 12 H 1.094702 2.158422 2.675949 4.166812 4.692706 6 7 8 9 10 6 Br 0.000000 7 H 2.512164 0.000000 8 H 3.617556 2.406673 0.000000 9 H 3.487993 3.759877 3.063817 0.000000 10 H 5.149642 5.370627 3.509615 2.569364 0.000000 11 H 5.729514 5.313758 3.531371 2.570086 1.758982 12 H 5.305618 4.723417 2.451448 3.110681 1.777474 11 12 11 H 0.000000 12 H 1.778719 0.000000 Stoichiometry C4H7Br Framework group C1[X(C4H7Br)] Deg. of freedom 30 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 -3.402530 -0.528719 -0.115840 2 6 0 -2.040295 -0.116888 0.353255 3 6 0 -1.235801 0.747117 -0.279056 4 6 0 0.106846 1.163722 0.221057 5 1 0 0.148629 1.347969 1.293266 6 35 0 1.523060 -0.275335 -0.040729 7 1 0 0.519927 2.010697 -0.321351 8 1 0 -1.564170 1.201907 -1.212684 9 1 0 -1.691125 -0.574229 1.280547 10 1 0 -3.443819 -1.612978 -0.284923 11 1 0 -4.165651 -0.303338 0.641263 12 1 0 -3.680208 -0.024699 -1.047093 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6681409 1.1391913 1.0610423 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 223 primitive gaussians, 104 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 289.5360752437 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 12. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -3.402530 -0.528719 -0.115840 2 C 2 1.9255 1.100 -2.040295 -0.116888 0.353255 3 C 3 1.9255 1.100 -1.235801 0.747117 -0.279056 4 C 4 1.9255 1.100 0.106846 1.163722 0.221057 5 H 5 1.4430 1.100 0.148629 1.347969 1.293266 6 Br 6 2.0945 1.100 1.523060 -0.275335 -0.040729 7 H 7 1.4430 1.100 0.519927 2.010697 -0.321351 8 H 8 1.4430 1.100 -1.564170 1.201907 -1.212684 9 H 9 1.4430 1.100 -1.691125 -0.574229 1.280547 10 H 10 1.4430 1.100 -3.443819 -1.612978 -0.284923 11 H 11 1.4430 1.100 -4.165651 -0.303338 0.641263 12 H 12 1.4430 1.100 -3.680208 -0.024699 -1.047093 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 104 RedAO= T EigKep= 7.53D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-13362/556431/Gau-24040.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999990 0.004124 0.001663 -0.000911 Ang= 0.52 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=26078896. 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. Inv3: Mode=1 IEnd= 4312803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1169. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 839 106. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1169. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1189 1187. Error on total polarization charges = 0.00881 SCF Done: E(RB3LYP) = -2728.33262610 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000171548 -0.000254363 0.000095086 2 6 -0.000142286 0.001511750 0.000589322 3 6 -0.000051947 0.000450588 0.001589649 4 6 -0.000081893 -0.000033484 -0.001416424 5 1 -0.000855685 -0.000819094 -0.000653702 6 35 0.000854884 0.000182644 -0.000468208 7 1 0.000055466 0.000770398 -0.000181201 8 1 0.000218534 -0.001818912 0.000284081 9 1 -0.000195113 0.000161756 0.000036705 10 1 -0.000066669 -0.000049832 -0.000190883 11 1 0.000074486 -0.000112368 0.000349575 12 1 0.000018674 0.000010919 -0.000034001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001818912 RMS 0.000637574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002717935 RMS 0.000636843 Search for a local minimum. Step number 2 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.94D-04 DEPred=-8.38D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 5.0454D-01 8.0527D-01 Trust test= 1.19D+00 RLast= 2.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00488 0.00781 0.01646 0.01865 0.03131 Eigenvalues --- 0.07030 0.07110 0.07304 0.07351 0.13062 Eigenvalues --- 0.15988 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16366 0.21990 0.22079 0.24390 Eigenvalues --- 0.32488 0.33884 0.33902 0.34284 0.34665 Eigenvalues --- 0.34888 0.34927 0.34971 0.42111 0.57312 RFO step: Lambda=-1.12064827D-03 EMin= 4.88287941D-03 Quartic linear search produced a step of 0.50319. Iteration 1 RMS(Cart)= 0.09882093 RMS(Int)= 0.00519017 Iteration 2 RMS(Cart)= 0.00622699 RMS(Int)= 0.00006795 Iteration 3 RMS(Cart)= 0.00002781 RMS(Int)= 0.00006623 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83165 -0.00023 -0.00043 -0.00107 -0.00149 2.83016 R2 2.07518 0.00014 0.00013 0.00062 0.00075 2.07593 R3 2.07557 -0.00025 0.00016 -0.00100 -0.00084 2.07473 R4 2.06869 0.00003 0.00008 0.00014 0.00021 2.06890 R5 2.53077 -0.00034 -0.00027 -0.00088 -0.00116 2.52962 R6 2.06227 0.00019 0.00005 0.00080 0.00084 2.06312 R7 2.81967 -0.00272 0.01107 -0.00880 0.00227 2.82194 R8 2.05826 0.00012 -0.00015 0.00047 0.00031 2.05857 R9 2.05740 -0.00021 -0.00023 -0.00088 -0.00111 2.05629 R10 3.84738 -0.00058 0.00207 -0.00583 -0.00376 3.84362 R11 2.05469 0.00008 -0.00123 0.00008 -0.00114 2.05354 A1 1.93237 0.00030 -0.00184 0.00267 0.00083 1.93320 A2 1.93847 -0.00048 0.00284 -0.00424 -0.00139 1.93708 A3 1.95020 0.00008 -0.00055 0.00073 0.00018 1.95038 A4 1.85732 0.00006 -0.00037 0.00016 -0.00020 1.85712 A5 1.89028 -0.00007 -0.00036 0.00038 0.00001 1.89030 A6 1.89197 0.00012 0.00026 0.00033 0.00059 1.89255 A7 2.18415 -0.00029 0.00033 -0.00181 -0.00148 2.18267 A8 2.02829 0.00009 -0.00003 0.00042 0.00039 2.02868 A9 2.07071 0.00020 -0.00030 0.00139 0.00108 2.07180 A10 2.16811 -0.00077 0.00867 -0.00308 0.00549 2.17360 A11 2.08632 0.00076 -0.00569 0.00468 -0.00112 2.08521 A12 2.02863 0.00000 -0.00296 -0.00147 -0.00453 2.02409 A13 1.99530 -0.00053 0.00401 -0.00348 0.00038 1.99569 A14 1.96653 -0.00068 0.01311 -0.00226 0.01074 1.97726 A15 1.97377 -0.00004 -0.00434 -0.00140 -0.00572 1.96805 A16 1.79215 0.00064 0.00408 0.00569 0.00951 1.80166 A17 1.92291 0.00057 -0.00602 0.00542 -0.00061 1.92230 A18 1.79485 0.00015 -0.01111 -0.00328 -0.01433 1.78051 D1 2.09566 0.00008 -0.00375 0.00226 -0.00149 2.09417 D2 -1.03672 0.00008 -0.00280 0.00203 -0.00077 -1.03749 D3 -2.12803 0.00004 -0.00358 0.00149 -0.00210 -2.13013 D4 1.02277 0.00003 -0.00263 0.00125 -0.00138 1.02139 D5 -0.01299 -0.00008 -0.00165 -0.00055 -0.00220 -0.01519 D6 3.13781 -0.00009 -0.00070 -0.00078 -0.00148 3.13633 D7 3.11927 0.00024 -0.02918 0.00716 -0.02200 3.09728 D8 -0.00487 0.00005 -0.01022 -0.00258 -0.01282 -0.01769 D9 -0.03173 0.00025 -0.03015 0.00739 -0.02274 -0.05447 D10 3.12731 0.00006 -0.01119 -0.00235 -0.01356 3.11375 D11 -0.72414 0.00107 0.05021 0.14034 0.19046 -0.53368 D12 1.31337 0.00105 0.06715 0.14369 0.21098 1.52434 D13 -2.94359 0.00076 0.05904 0.13701 0.19604 -2.74755 D14 2.40053 0.00126 0.03186 0.14984 0.18159 2.58212 D15 -1.84515 0.00124 0.04880 0.15320 0.20212 -1.64304 D16 0.18108 0.00095 0.04069 0.14652 0.18717 0.36825 Item Value Threshold Converged? Maximum Force 0.002718 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.390263 0.001800 NO RMS Displacement 0.100926 0.001200 NO Predicted change in Energy=-6.300208D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011045 0.039402 -0.023714 2 6 0 -0.024074 0.022156 1.473431 3 6 0 1.047822 -0.096913 2.266369 4 6 0 1.005515 -0.058587 3.758582 5 1 0 0.210193 0.560325 4.169017 6 35 0 0.660899 -1.877860 4.600284 7 1 0 1.959696 0.217486 4.199278 8 1 0 2.035294 -0.207119 1.819785 9 1 0 -1.010403 0.105421 1.934026 10 1 0 -0.579715 -0.789586 -0.436710 11 1 0 -0.433624 0.963036 -0.416845 12 1 0 1.033466 -0.042827 -0.406484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497656 0.000000 3 C 2.517533 1.338615 0.000000 4 C 3.912075 2.507686 1.493304 0.000000 5 H 4.229659 2.758749 2.180288 1.088139 0.000000 6 Br 5.047728 3.722426 2.961189 2.033956 2.516719 7 H 4.654312 3.376943 2.160208 1.086688 1.783036 8 H 2.748972 2.100839 1.089350 2.200327 3.072272 9 H 2.209176 1.091754 2.094680 2.723936 2.586886 10 H 1.098537 2.148558 3.230374 4.543984 4.864046 11 H 1.097899 2.150844 3.243118 4.533103 4.648313 12 H 1.094815 2.157936 2.673439 4.165189 4.687940 6 7 8 9 10 6 Br 0.000000 7 H 2.497630 0.000000 8 H 3.522997 2.418262 0.000000 9 H 3.719622 3.737033 3.063821 0.000000 10 H 5.300450 5.381003 3.502758 2.570393 0.000000 11 H 5.868582 5.252849 3.530911 2.568029 1.758812 12 H 5.345453 4.705179 2.446819 3.110846 1.777896 11 12 11 H 0.000000 12 H 1.778825 0.000000 Stoichiometry C4H7Br Framework group C1[X(C4H7Br)] Deg. of freedom 30 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 -3.474008 -0.499555 -0.115881 2 6 0 -2.127704 -0.069737 0.379795 3 6 0 -1.238941 0.639825 -0.326258 4 6 0 0.078432 1.108557 0.197933 5 1 0 0.089158 1.312076 1.266816 6 35 0 1.567228 -0.258287 -0.030543 7 1 0 0.469072 1.962191 -0.349424 8 1 0 -1.475928 0.929967 -1.349164 9 1 0 -1.866545 -0.376383 1.394532 10 1 0 -3.561468 -1.594557 -0.105536 11 1 0 -4.272436 -0.118566 0.534305 12 1 0 -3.661523 -0.149234 -1.136044 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5991332 1.0815788 1.0245096 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 223 primitive gaussians, 104 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 287.5094566626 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 12. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -3.474008 -0.499555 -0.115881 2 C 2 1.9255 1.100 -2.127704 -0.069737 0.379795 3 C 3 1.9255 1.100 -1.238941 0.639825 -0.326258 4 C 4 1.9255 1.100 0.078432 1.108557 0.197933 5 H 5 1.4430 1.100 0.089158 1.312076 1.266816 6 Br 6 2.0945 1.100 1.567228 -0.258287 -0.030543 7 H 7 1.4430 1.100 0.469072 1.962191 -0.349424 8 H 8 1.4430 1.100 -1.475928 0.929967 -1.349164 9 H 9 1.4430 1.100 -1.866545 -0.376383 1.394532 10 H 10 1.4430 1.100 -3.561468 -1.594557 -0.105536 11 H 11 1.4430 1.100 -4.272436 -0.118566 0.534305 12 H 12 1.4430 1.100 -3.661523 -0.149234 -1.136044 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 104 RedAO= T EigKep= 7.54D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-13362/556431/Gau-24040.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999523 0.030748 0.002810 -0.000541 Ang= 3.54 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=26078896. 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. Inv3: Mode=1 IEnd= 4312803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1194. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 919 776. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1194. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1183 1025. Error on total polarization charges = 0.00884 SCF Done: E(RB3LYP) = -2728.33376770 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000071327 -0.000970636 -0.000418534 2 6 -0.001645189 0.000620616 0.001407669 3 6 0.001835036 -0.000272221 0.004710321 4 6 0.000368385 0.001196161 -0.003828575 5 1 -0.001437009 -0.001069568 -0.000925343 6 35 0.000169681 -0.000766446 -0.001142834 7 1 0.000462833 0.001223218 -0.000106154 8 1 0.000047034 -0.001290158 0.000198004 9 1 0.000153851 0.001068027 -0.000046362 10 1 0.000017079 0.000129995 -0.000053685 11 1 0.000043343 0.000094853 0.000215034 12 1 -0.000086372 0.000036158 -0.000009540 ------------------------------------------------------------------- Cartesian Forces: Max 0.004710321 RMS 0.001277112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005971824 RMS 0.001327211 Search for a local minimum. Step number 3 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.14D-03 DEPred=-6.30D-04 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 4.80D-01 DXNew= 8.4853D-01 1.4387D+00 Trust test= 1.81D+00 RLast= 4.80D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00045 0.00782 0.01667 0.01864 0.03406 Eigenvalues --- 0.07083 0.07121 0.07319 0.07677 0.13312 Eigenvalues --- 0.15982 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16101 0.16357 0.22045 0.22078 0.27427 Eigenvalues --- 0.32565 0.33896 0.33942 0.34287 0.34693 Eigenvalues --- 0.34890 0.34948 0.35010 0.53211 0.59132 RFO step: Lambda=-7.89544558D-04 EMin= 4.50242312D-04 Quartic linear search produced a step of 1.36272. Iteration 1 RMS(Cart)= 0.10430397 RMS(Int)= 0.08097925 Iteration 2 RMS(Cart)= 0.10385797 RMS(Int)= 0.00964730 Iteration 3 RMS(Cart)= 0.01381487 RMS(Int)= 0.00011249 Iteration 4 RMS(Cart)= 0.00012121 RMS(Int)= 0.00003238 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83016 0.00026 -0.00204 0.00071 -0.00133 2.82883 R2 2.07593 -0.00009 0.00102 -0.00025 0.00078 2.07671 R3 2.07473 -0.00002 -0.00114 0.00018 -0.00096 2.07376 R4 2.06890 -0.00008 0.00029 -0.00028 0.00001 2.06891 R5 2.52962 0.00060 -0.00158 0.00132 -0.00026 2.52936 R6 2.06312 -0.00008 0.00115 -0.00031 0.00084 2.06396 R7 2.82194 -0.00597 0.00309 -0.01232 -0.00923 2.81271 R8 2.05857 0.00009 0.00043 0.00020 0.00063 2.05920 R9 2.05629 0.00009 -0.00151 0.00012 -0.00139 2.05490 R10 3.84362 0.00018 -0.00513 0.00534 0.00021 3.84383 R11 2.05354 0.00067 -0.00156 0.00140 -0.00016 2.05339 A1 1.93320 0.00021 0.00113 0.00000 0.00113 1.93433 A2 1.93708 -0.00039 -0.00190 -0.00053 -0.00243 1.93464 A3 1.95038 0.00010 0.00024 0.00028 0.00053 1.95091 A4 1.85712 0.00007 -0.00028 0.00001 -0.00027 1.85685 A5 1.89030 -0.00003 0.00002 0.00035 0.00036 1.89066 A6 1.89255 0.00006 0.00080 -0.00010 0.00070 1.89325 A7 2.18267 -0.00008 -0.00202 -0.00006 -0.00211 2.18056 A8 2.02868 0.00000 0.00053 -0.00012 0.00038 2.02906 A9 2.07180 0.00008 0.00148 0.00031 0.00176 2.07355 A10 2.17360 -0.00283 0.00748 -0.00857 -0.00111 2.17249 A11 2.08521 0.00163 -0.00152 0.00451 0.00296 2.08816 A12 2.02409 0.00120 -0.00618 0.00416 -0.00204 2.02205 A13 1.99569 -0.00079 0.00052 -0.00537 -0.00494 1.99075 A14 1.97726 -0.00353 0.01463 -0.00972 0.00483 1.98210 A15 1.96805 0.00064 -0.00779 0.00333 -0.00447 1.96358 A16 1.80166 0.00144 0.01295 0.00684 0.01966 1.82132 A17 1.92230 0.00090 -0.00083 0.00663 0.00579 1.92809 A18 1.78051 0.00162 -0.01953 -0.00096 -0.02049 1.76002 D1 2.09417 0.00020 -0.00203 0.01205 0.01002 2.10419 D2 -1.03749 0.00001 -0.00105 -0.00387 -0.00491 -1.04241 D3 -2.13013 0.00017 -0.00286 0.01172 0.00886 -2.12127 D4 1.02139 -0.00002 -0.00188 -0.00419 -0.00607 1.01532 D5 -0.01519 0.00003 -0.00300 0.01142 0.00841 -0.00678 D6 3.13633 -0.00015 -0.00202 -0.00450 -0.00652 3.12981 D7 3.09728 0.00089 -0.02998 0.01034 -0.01965 3.07762 D8 -0.01769 0.00053 -0.01747 0.00580 -0.01165 -0.02934 D9 -0.05447 0.00108 -0.03098 0.02661 -0.00438 -0.05885 D10 3.11375 0.00071 -0.01847 0.02208 0.00362 3.11737 D11 -0.53368 0.00166 0.25954 0.15545 0.41494 -0.11874 D12 1.52434 0.00037 0.28751 0.15336 0.44091 1.96525 D13 -2.74755 0.00052 0.26714 0.14790 0.41503 -2.33252 D14 2.58212 0.00202 0.24746 0.15986 0.40728 2.98941 D15 -1.64304 0.00073 0.27543 0.15776 0.43325 -1.20979 D16 0.36825 0.00087 0.25507 0.15231 0.40738 0.77563 Item Value Threshold Converged? Maximum Force 0.005972 0.000450 NO RMS Force 0.001327 0.000300 NO Maximum Displacement 0.850936 0.001800 NO RMS Displacement 0.218529 0.001200 NO Predicted change in Energy=-2.264273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026608 0.063340 -0.033566 2 6 0 -0.034032 0.081990 1.462043 3 6 0 0.996613 -0.181643 2.274319 4 6 0 0.945726 -0.084530 3.758697 5 1 0 0.020191 0.336654 4.143970 6 35 0 1.111195 -1.881460 4.697366 7 1 0 1.802898 0.441004 4.170742 8 1 0 1.960679 -0.459345 1.849035 9 1 0 -1.000130 0.336619 1.903313 10 1 0 -0.683354 -0.668031 -0.444346 11 1 0 -0.258759 1.038494 -0.448175 12 1 0 1.028479 -0.188162 -0.396379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496954 0.000000 3 C 2.515404 1.338477 0.000000 4 C 3.904856 2.502453 1.488421 0.000000 5 H 4.186472 2.694537 2.172010 1.087404 0.000000 6 Br 5.228795 3.953984 2.962037 2.034068 2.533094 7 H 4.579742 3.292453 2.152720 1.086605 1.785958 8 H 2.749185 2.102778 1.089683 2.194863 3.108993 9 H 2.209156 1.092200 2.096001 2.721428 2.462032 10 H 1.098949 2.149063 3.232646 4.545321 4.749423 11 H 1.097388 2.148101 3.236768 4.517714 4.653836 12 H 1.094821 2.157694 2.670896 4.157191 4.680475 6 7 8 9 10 6 Br 0.000000 7 H 2.479843 0.000000 8 H 3.295000 2.495165 0.000000 9 H 4.145395 3.606812 3.066413 0.000000 10 H 5.579428 5.358213 3.506288 2.573164 0.000000 11 H 6.072849 5.093311 3.527974 2.563544 1.758558 12 H 5.368457 4.674843 2.446307 3.111146 1.778468 11 12 11 H 0.000000 12 H 1.778862 0.000000 Stoichiometry C4H7Br Framework group C1[X(C4H7Br)] Deg. of freedom 30 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 -3.582585 -0.478497 -0.037902 2 6 0 -2.282477 0.135575 0.378642 3 6 0 -1.234131 0.332959 -0.429771 4 6 0 0.025417 1.014839 -0.024830 5 1 0 -0.008467 1.455040 0.968912 6 35 0 1.639516 -0.221895 0.026252 7 1 0 0.353885 1.749534 -0.754927 8 1 0 -1.287176 0.011092 -1.469480 9 1 0 -2.206124 0.442708 1.423983 10 1 0 -3.792504 -1.384153 0.548112 11 1 0 -4.416741 0.210183 0.146931 12 1 0 -3.583280 -0.747338 -1.099202 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7887035 0.9993449 0.9668355 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 223 primitive gaussians, 104 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 284.7323304075 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 12. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -3.582585 -0.478497 -0.037902 2 C 2 1.9255 1.100 -2.282477 0.135575 0.378642 3 C 3 1.9255 1.100 -1.234131 0.332959 -0.429771 4 C 4 1.9255 1.100 0.025417 1.014839 -0.024830 5 H 5 1.4430 1.100 -0.008467 1.455040 0.968912 6 Br 6 2.0945 1.100 1.639516 -0.221895 0.026252 7 H 7 1.4430 1.100 0.353885 1.749534 -0.754927 8 H 8 1.4430 1.100 -1.287176 0.011092 -1.469480 9 H 9 1.4430 1.100 -2.206124 0.442708 1.423983 10 H 10 1.4430 1.100 -3.792504 -1.384153 0.548112 11 H 11 1.4430 1.100 -4.416741 0.210183 0.146931 12 H 12 1.4430 1.100 -3.583280 -0.747338 -1.099202 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 104 RedAO= T EigKep= 7.54D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-13362/556431/Gau-24040.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.986501 0.163661 0.005162 -0.002240 Ang= 18.85 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=26078896. 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. Inv3: Mode=1 IEnd= 4305612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1197. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1196 1195. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1181. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-14 for 627 597. Error on total polarization charges = 0.00899 SCF Done: E(RB3LYP) = -2728.33535386 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000274358 -0.000972935 -0.001045619 2 6 -0.002311905 0.000079623 0.002532740 3 6 0.002512231 -0.003245018 0.004720024 4 6 0.000787026 0.001901600 -0.003626914 5 1 -0.001383849 -0.000621459 -0.000323031 6 35 -0.001015158 -0.000390040 -0.002585451 7 1 0.000709028 0.001797034 0.000468286 8 1 0.000175227 0.000249589 0.000035904 9 1 0.000640010 0.000508939 -0.000165004 10 1 0.000193657 0.000266327 0.000223518 11 1 0.000120800 0.000315534 -0.000191677 12 1 -0.000152710 0.000110806 -0.000042775 ------------------------------------------------------------------- Cartesian Forces: Max 0.004720024 RMS 0.001543376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006528735 RMS 0.001714919 Search for a local minimum. Step number 4 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.59D-03 DEPred=-2.26D-03 R= 7.01D-01 TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 1.4270D+00 3.0891D+00 Trust test= 7.01D-01 RLast= 1.03D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00782 0.01667 0.01864 0.03340 Eigenvalues --- 0.07107 0.07136 0.07326 0.07701 0.13382 Eigenvalues --- 0.15957 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.16084 0.16294 0.22037 0.22116 0.27313 Eigenvalues --- 0.32591 0.33896 0.33944 0.34287 0.34695 Eigenvalues --- 0.34890 0.34948 0.35054 0.43891 0.57927 RFO step: Lambda=-3.94215450D-04 EMin= 2.25871092D-03 Quartic linear search produced a step of 0.01124. Iteration 1 RMS(Cart)= 0.01833703 RMS(Int)= 0.00019454 Iteration 2 RMS(Cart)= 0.00022212 RMS(Int)= 0.00004184 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82883 0.00105 -0.00001 0.00223 0.00221 2.83104 R2 2.07671 -0.00039 0.00001 -0.00068 -0.00067 2.07604 R3 2.07376 0.00032 -0.00001 0.00055 0.00054 2.07430 R4 2.06891 -0.00015 0.00000 -0.00024 -0.00024 2.06867 R5 2.52936 0.00064 -0.00000 0.00011 0.00011 2.52947 R6 2.06396 -0.00051 0.00001 -0.00098 -0.00098 2.06298 R7 2.81271 -0.00584 -0.00010 -0.00934 -0.00945 2.80326 R8 2.05920 0.00008 0.00001 0.00027 0.00028 2.05948 R9 2.05490 0.00082 -0.00002 0.00174 0.00172 2.05662 R10 3.84383 -0.00093 0.00000 -0.00986 -0.00986 3.83398 R11 2.05339 0.00161 -0.00000 0.00332 0.00332 2.05671 A1 1.93433 -0.00013 0.00001 -0.00076 -0.00075 1.93358 A2 1.93464 0.00010 -0.00003 0.00085 0.00082 1.93546 A3 1.95091 0.00012 0.00001 0.00049 0.00050 1.95140 A4 1.85685 0.00006 -0.00000 0.00039 0.00039 1.85724 A5 1.89066 0.00003 0.00000 0.00015 0.00016 1.89081 A6 1.89325 -0.00018 0.00001 -0.00115 -0.00114 1.89211 A7 2.18056 0.00026 -0.00002 0.00060 0.00058 2.18114 A8 2.02906 -0.00008 0.00000 -0.00004 -0.00004 2.02902 A9 2.07355 -0.00018 0.00002 -0.00056 -0.00054 2.07301 A10 2.17249 -0.00382 -0.00001 -0.00994 -0.00995 2.16254 A11 2.08816 0.00199 0.00003 0.00572 0.00575 2.09391 A12 2.02205 0.00184 -0.00002 0.00412 0.00410 2.02615 A13 1.99075 -0.00031 -0.00006 -0.00457 -0.00473 1.98602 A14 1.98210 -0.00653 0.00005 -0.01979 -0.01980 1.96230 A15 1.96358 0.00179 -0.00005 0.01083 0.01081 1.97439 A16 1.82132 0.00173 0.00022 -0.00227 -0.00223 1.81909 A17 1.92809 0.00029 0.00007 0.00317 0.00323 1.93132 A18 1.76002 0.00334 -0.00023 0.01356 0.01340 1.77342 D1 2.10419 0.00010 0.00011 0.00387 0.00399 2.10818 D2 -1.04241 -0.00000 -0.00006 0.00362 0.00356 -1.03884 D3 -2.12127 0.00015 0.00010 0.00441 0.00451 -2.11675 D4 1.01532 0.00005 -0.00007 0.00416 0.00409 1.01941 D5 -0.00678 0.00007 0.00009 0.00387 0.00397 -0.00281 D6 3.12981 -0.00003 -0.00007 0.00362 0.00355 3.13336 D7 3.07762 0.00057 -0.00022 -0.00150 -0.00172 3.07590 D8 -0.02934 0.00043 -0.00013 0.00189 0.00176 -0.02758 D9 -0.05885 0.00067 -0.00005 -0.00124 -0.00129 -0.06014 D10 3.11737 0.00053 0.00004 0.00215 0.00219 3.11956 D11 -0.11874 0.00151 0.00466 0.03557 0.04017 -0.07857 D12 1.96525 -0.00138 0.00495 0.01411 0.01915 1.98440 D13 -2.33252 -0.00017 0.00466 0.02567 0.03030 -2.30222 D14 2.98941 0.00166 0.00458 0.03234 0.03685 3.02626 D15 -1.20979 -0.00123 0.00487 0.01087 0.01584 -1.19395 D16 0.77563 -0.00003 0.00458 0.02243 0.02698 0.80261 Item Value Threshold Converged? Maximum Force 0.006529 0.000450 NO RMS Force 0.001715 0.000300 NO Maximum Displacement 0.051296 0.001800 NO RMS Displacement 0.018345 0.001200 NO Predicted change in Energy=-1.992229D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026073 0.061657 -0.029483 2 6 0 -0.028301 0.084675 1.467477 3 6 0 1.002694 -0.186634 2.276873 4 6 0 0.944670 -0.079077 3.755252 5 1 0 0.003232 0.318097 4.129920 6 35 0 1.125039 -1.880894 4.670221 7 1 0 1.786606 0.466244 4.177507 8 1 0 1.965537 -0.473624 1.854619 9 1 0 -0.989561 0.349912 1.911775 10 1 0 -0.695378 -0.660963 -0.434748 11 1 0 -0.247184 1.039687 -0.446221 12 1 0 1.022687 -0.204149 -0.396173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498124 0.000000 3 C 2.516886 1.338537 0.000000 4 C 3.897159 2.491466 1.483422 0.000000 5 H 4.167363 2.672842 2.165055 1.088315 0.000000 6 Br 5.202735 3.930805 2.934894 2.028853 2.527042 7 H 4.578421 3.283862 2.157123 1.088361 1.790150 8 H 2.756427 2.106410 1.089829 2.193227 3.107162 9 H 2.209770 1.091684 2.095294 2.706232 2.430395 10 H 1.098595 2.149285 3.234397 4.537010 4.720467 11 H 1.097672 2.149930 3.237484 4.508274 4.639447 12 H 1.094694 2.158978 2.673178 4.154042 4.668785 6 7 8 9 10 6 Br 0.000000 7 H 2.487870 0.000000 8 H 3.257984 2.512206 0.000000 9 H 4.130019 3.585273 3.068238 0.000000 10 H 5.555436 5.357588 3.515220 2.571883 0.000000 11 H 6.049031 5.083701 3.532720 2.566527 1.758755 12 H 5.337631 4.685249 2.455127 3.111712 1.778178 11 12 11 H 0.000000 12 H 1.778260 0.000000 Stoichiometry C4H7Br Framework group C1[X(C4H7Br)] Deg. of freedom 30 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 -3.567079 -0.481891 -0.031077 2 6 0 -2.269267 0.148488 0.372261 3 6 0 -1.217012 0.322816 -0.436472 4 6 0 0.028210 1.022013 -0.035115 5 1 0 -0.013645 1.455437 0.962292 6 35 0 1.628863 -0.222994 0.029030 7 1 0 0.355843 1.762691 -0.762153 8 1 0 -1.258580 -0.028254 -1.467369 9 1 0 -2.198812 0.488990 1.407088 10 1 0 -3.779139 -1.366218 0.585289 11 1 0 -4.403799 0.211619 0.123283 12 1 0 -3.561174 -0.788031 -1.082076 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6961130 1.0108209 0.9768824 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 223 primitive gaussians, 104 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 285.6980079639 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 12. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -3.567079 -0.481891 -0.031077 2 C 2 1.9255 1.100 -2.269267 0.148488 0.372261 3 C 3 1.9255 1.100 -1.217012 0.322816 -0.436472 4 C 4 1.9255 1.100 0.028210 1.022013 -0.035115 5 H 5 1.4430 1.100 -0.013645 1.455437 0.962292 6 Br 6 2.0945 1.100 1.628863 -0.222994 0.029030 7 H 7 1.4430 1.100 0.355843 1.762691 -0.762153 8 H 8 1.4430 1.100 -1.258580 -0.028254 -1.467369 9 H 9 1.4430 1.100 -2.198812 0.488990 1.407088 10 H 10 1.4430 1.100 -3.779139 -1.366218 0.585289 11 H 11 1.4430 1.100 -4.403799 0.211619 0.123283 12 H 12 1.4430 1.100 -3.561174 -0.788031 -1.082076 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 104 RedAO= T EigKep= 7.54D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-13362/556431/Gau-24040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.008154 0.000300 0.000237 Ang= 0.94 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=26078896. 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. Inv3: Mode=1 IEnd= 4377792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1194. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 752 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1194. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-14 for 644 603. Error on total polarization charges = 0.00898 SCF Done: E(RB3LYP) = -2728.33563826 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000393600 -0.000866834 -0.000520323 2 6 -0.001313107 -0.000099845 0.000928621 3 6 0.002095487 -0.001246584 0.001944043 4 6 -0.000056974 0.001402835 -0.001166903 5 1 -0.000459929 -0.000151779 -0.000266629 6 35 -0.000363726 -0.001167008 -0.000837711 7 1 0.000053058 0.000829921 0.000067650 8 1 -0.000081772 0.000348956 -0.000119639 9 1 0.000397194 0.000570540 -0.000074726 10 1 0.000083306 0.000148845 0.000040999 11 1 0.000095579 0.000178848 -0.000014270 12 1 -0.000055517 0.000052104 0.000018888 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095487 RMS 0.000758992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003286213 RMS 0.000832560 Search for a local minimum. Step number 5 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -2.84D-04 DEPred=-1.99D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.02D-02 DXNew= 2.4000D+00 2.4052D-01 Trust test= 1.43D+00 RLast= 8.02D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00777 0.01665 0.01877 0.03320 Eigenvalues --- 0.06911 0.07108 0.07165 0.07328 0.14213 Eigenvalues --- 0.15735 0.15998 0.16000 0.16000 0.16042 Eigenvalues --- 0.16159 0.16290 0.18616 0.22072 0.22183 Eigenvalues --- 0.32501 0.33896 0.33931 0.34286 0.34679 Eigenvalues --- 0.34883 0.34946 0.35066 0.37462 0.57612 RFO step: Lambda=-1.29488640D-04 EMin= 2.38291131D-03 Quartic linear search produced a step of 0.70056. Iteration 1 RMS(Cart)= 0.02690675 RMS(Int)= 0.00039402 Iteration 2 RMS(Cart)= 0.00050014 RMS(Int)= 0.00006815 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00006815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83104 0.00047 0.00155 0.00049 0.00204 2.83308 R2 2.07604 -0.00017 -0.00047 -0.00012 -0.00059 2.07545 R3 2.07430 0.00014 0.00038 0.00010 0.00047 2.07477 R4 2.06867 -0.00007 -0.00017 -0.00003 -0.00020 2.06848 R5 2.52947 0.00068 0.00008 0.00099 0.00107 2.53054 R6 2.06298 -0.00024 -0.00068 -0.00027 -0.00095 2.06203 R7 2.80326 -0.00210 -0.00662 0.00186 -0.00476 2.79850 R8 2.05948 -0.00012 0.00019 -0.00071 -0.00051 2.05897 R9 2.05662 0.00025 0.00121 -0.00012 0.00109 2.05770 R10 3.83398 0.00063 -0.00690 0.01017 0.00326 3.83724 R11 2.05671 0.00048 0.00233 -0.00047 0.00186 2.05856 A1 1.93358 0.00007 -0.00052 0.00161 0.00109 1.93467 A2 1.93546 -0.00008 0.00057 -0.00135 -0.00078 1.93469 A3 1.95140 -0.00001 0.00035 -0.00064 -0.00030 1.95110 A4 1.85724 0.00004 0.00027 0.00049 0.00076 1.85800 A5 1.89081 0.00002 0.00011 0.00042 0.00053 1.89135 A6 1.89211 -0.00004 -0.00080 -0.00048 -0.00128 1.89083 A7 2.18114 0.00029 0.00040 0.00153 0.00193 2.18307 A8 2.02902 -0.00011 -0.00003 -0.00054 -0.00057 2.02846 A9 2.07301 -0.00018 -0.00038 -0.00097 -0.00135 2.07166 A10 2.16254 -0.00205 -0.00697 -0.00394 -0.01094 2.15160 A11 2.09391 0.00085 0.00403 0.00015 0.00415 2.09806 A12 2.02615 0.00121 0.00287 0.00431 0.00715 2.03331 A13 1.98602 -0.00022 -0.00331 -0.00143 -0.00490 1.98112 A14 1.96230 -0.00329 -0.01387 -0.00619 -0.02016 1.94214 A15 1.97439 0.00081 0.00757 0.00190 0.00953 1.98392 A16 1.81909 0.00099 -0.00156 0.00084 -0.00101 1.81808 A17 1.93132 0.00009 0.00226 -0.00162 0.00064 1.93196 A18 1.77342 0.00175 0.00939 0.00716 0.01666 1.79008 D1 2.10818 0.00008 0.00279 0.00319 0.00598 2.11415 D2 -1.03884 0.00003 0.00250 0.00625 0.00875 -1.03010 D3 -2.11675 0.00012 0.00316 0.00396 0.00712 -2.10963 D4 1.01941 0.00008 0.00287 0.00703 0.00989 1.02931 D5 -0.00281 0.00001 0.00278 0.00197 0.00475 0.00194 D6 3.13336 -0.00003 0.00249 0.00503 0.00751 3.14087 D7 3.07590 0.00071 -0.00121 0.02967 0.02846 3.10436 D8 -0.02758 0.00046 0.00123 0.01257 0.01381 -0.01377 D9 -0.06014 0.00076 -0.00091 0.02654 0.02563 -0.03452 D10 3.11956 0.00050 0.00153 0.00944 0.01098 3.13054 D11 -0.07857 0.00051 0.02814 -0.05060 -0.02258 -0.10115 D12 1.98440 -0.00073 0.01342 -0.05499 -0.04142 1.94298 D13 -2.30222 -0.00014 0.02123 -0.04876 -0.02758 -2.32981 D14 3.02626 0.00075 0.02582 -0.03418 -0.00847 3.01779 D15 -1.19395 -0.00048 0.01110 -0.03857 -0.02732 -1.22127 D16 0.80261 0.00010 0.01890 -0.03234 -0.01348 0.78913 Item Value Threshold Converged? Maximum Force 0.003286 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.096542 0.001800 NO RMS Displacement 0.027069 0.001200 NO Predicted change in Energy=-1.166135D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021879 0.050816 -0.024425 2 6 0 -0.018137 0.090601 1.473714 3 6 0 1.020895 -0.166307 2.278456 4 6 0 0.948521 -0.070809 3.754503 5 1 0 0.001186 0.324019 4.118302 6 35 0 1.088340 -1.902782 4.619133 7 1 0 1.785544 0.465800 4.199602 8 1 0 1.986743 -0.441408 1.855855 9 1 0 -0.976827 0.353640 1.923600 10 1 0 -0.703711 -0.674896 -0.415686 11 1 0 -0.253283 1.025349 -0.448695 12 1 0 1.014962 -0.219091 -0.397339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499201 0.000000 3 C 2.519610 1.339103 0.000000 4 C 3.892783 2.482435 1.480903 0.000000 5 H 4.151777 2.654939 2.159921 1.088890 0.000000 6 Br 5.149419 3.884782 2.915247 2.030581 2.528117 7 H 4.596208 3.290062 2.162187 1.089344 1.791828 8 H 2.763771 2.109173 1.089558 2.195476 3.105959 9 H 2.209958 1.091180 2.094554 2.690600 2.402936 10 H 1.098283 2.150774 3.239032 4.526066 4.695930 11 H 1.097922 2.150512 3.237425 4.506969 4.627535 12 H 1.094591 2.159639 2.676322 4.155021 4.659799 6 7 8 9 10 6 Br 0.000000 7 H 2.504452 0.000000 8 H 3.252452 2.521241 0.000000 9 H 4.077040 3.580986 3.069110 0.000000 10 H 5.483480 5.366420 3.528875 2.569968 0.000000 11 H 6.004730 5.106523 3.532711 2.569531 1.759207 12 H 5.291994 4.711130 2.463873 3.111592 1.778183 11 12 11 H 0.000000 12 H 1.777558 0.000000 Stoichiometry C4H7Br Framework group C1[X(C4H7Br)] Deg. of freedom 30 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 -3.532555 -0.501272 -0.036638 2 6 0 -2.241448 0.141729 0.372260 3 6 0 -1.204042 0.371388 -0.442751 4 6 0 0.036975 1.051567 -0.006509 5 1 0 -0.012993 1.435771 1.011122 6 35 0 1.609504 -0.232758 0.023757 7 1 0 0.376310 1.825502 -0.693929 8 1 0 -1.252998 0.073721 -1.489715 9 1 0 -2.161839 0.440561 1.418699 10 1 0 -3.720115 -1.409835 0.551205 11 1 0 -4.380306 0.170815 0.150578 12 1 0 -3.534289 -0.770456 -1.097612 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0844923 1.0324191 0.9936624 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 223 primitive gaussians, 104 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 286.6088920535 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 12. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -3.532555 -0.501272 -0.036638 2 C 2 1.9255 1.100 -2.241448 0.141729 0.372260 3 C 3 1.9255 1.100 -1.204042 0.371388 -0.442751 4 C 4 1.9255 1.100 0.036975 1.051567 -0.006509 5 H 5 1.4430 1.100 -0.012993 1.435771 1.011122 6 Br 6 2.0945 1.100 1.609504 -0.232758 0.023757 7 H 7 1.4430 1.100 0.376310 1.825502 -0.693929 8 H 8 1.4430 1.100 -1.252998 0.073721 -1.489715 9 H 9 1.4430 1.100 -2.161839 0.440561 1.418699 10 H 10 1.4430 1.100 -3.720115 -1.409835 0.551205 11 H 11 1.4430 1.100 -4.380306 0.170815 0.150578 12 H 12 1.4430 1.100 -3.534289 -0.770456 -1.097612 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 104 RedAO= T EigKep= 7.54D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-13362/556431/Gau-24040.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999848 -0.017414 -0.000146 0.000414 Ang= -2.00 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=26078896. 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. Inv3: Mode=1 IEnd= 4341627. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1178. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1195 1034. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 360. Iteration 1 A^-1*A deviation from orthogonality is 4.19D-13 for 641 601. Error on total polarization charges = 0.00896 SCF Done: E(RB3LYP) = -2728.33575128 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000006031 0.000150999 0.000099144 2 6 -0.000293409 -0.000414352 -0.000455148 3 6 0.000507758 0.000084819 0.000275879 4 6 -0.000276583 0.001034655 -0.000321537 5 1 0.000048938 -0.000270789 -0.000030547 6 35 0.000210293 -0.000349791 0.000256772 7 1 -0.000061315 -0.000421465 0.000137789 8 1 -0.000169464 -0.000063343 -0.000043590 9 1 0.000016353 0.000230196 0.000019925 10 1 0.000004562 0.000029871 0.000153351 11 1 -0.000006636 0.000024947 -0.000098666 12 1 0.000013471 -0.000035747 0.000006626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034655 RMS 0.000275039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000437492 RMS 0.000154197 Search for a local minimum. Step number 6 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.13D-04 DEPred=-1.17D-04 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 8.45D-02 DXNew= 2.4000D+00 2.5363D-01 Trust test= 9.69D-01 RLast= 8.45D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00242 0.00776 0.01673 0.01855 0.03136 Eigenvalues --- 0.06900 0.07129 0.07322 0.07513 0.14050 Eigenvalues --- 0.15448 0.15998 0.16000 0.16004 0.16037 Eigenvalues --- 0.16160 0.16265 0.19506 0.22117 0.22167 Eigenvalues --- 0.32567 0.33896 0.33917 0.34287 0.34683 Eigenvalues --- 0.34868 0.34948 0.35138 0.37862 0.57544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-2.52187916D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.41401 0.58599 Iteration 1 RMS(Cart)= 0.01818094 RMS(Int)= 0.00017244 Iteration 2 RMS(Cart)= 0.00018182 RMS(Int)= 0.00002290 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83308 -0.00016 -0.00119 0.00087 -0.00032 2.83276 R2 2.07545 -0.00008 0.00035 -0.00059 -0.00024 2.07521 R3 2.07477 0.00006 -0.00028 0.00046 0.00018 2.07495 R4 2.06848 0.00002 0.00011 -0.00008 0.00004 2.06851 R5 2.53054 0.00036 -0.00063 0.00123 0.00061 2.53114 R6 2.06203 0.00005 0.00056 -0.00048 0.00007 2.06210 R7 2.79850 0.00005 0.00279 -0.00341 -0.00062 2.79788 R8 2.05897 -0.00012 0.00030 -0.00061 -0.00031 2.05866 R9 2.05770 -0.00015 -0.00064 0.00032 -0.00032 2.05738 R10 3.83724 0.00044 -0.00191 0.00438 0.00247 3.83971 R11 2.05856 -0.00020 -0.00109 0.00081 -0.00027 2.05829 A1 1.93467 -0.00023 -0.00064 -0.00102 -0.00166 1.93301 A2 1.93469 0.00017 0.00045 0.00078 0.00123 1.93592 A3 1.95110 -0.00000 0.00017 -0.00013 0.00004 1.95115 A4 1.85800 0.00002 -0.00045 0.00057 0.00012 1.85812 A5 1.89135 0.00007 -0.00031 0.00043 0.00011 1.89146 A6 1.89083 -0.00002 0.00075 -0.00059 0.00016 1.89099 A7 2.18307 0.00007 -0.00113 0.00148 0.00034 2.18341 A8 2.02846 -0.00003 0.00033 -0.00047 -0.00014 2.02831 A9 2.07166 -0.00004 0.00079 -0.00101 -0.00023 2.07143 A10 2.15160 -0.00002 0.00641 -0.00739 -0.00096 2.15064 A11 2.09806 -0.00009 -0.00243 0.00236 -0.00005 2.09800 A12 2.03331 0.00012 -0.00419 0.00524 0.00106 2.03437 A13 1.98112 0.00003 0.00287 -0.00256 0.00035 1.98147 A14 1.94214 0.00004 0.01181 -0.01395 -0.00210 1.94004 A15 1.98392 0.00026 -0.00558 0.00806 0.00246 1.98637 A16 1.81808 -0.00003 0.00059 0.00005 0.00074 1.81883 A17 1.93196 0.00005 -0.00038 0.00221 0.00183 1.93379 A18 1.79008 -0.00041 -0.00976 0.00586 -0.00394 1.78614 D1 2.11415 0.00004 -0.00350 0.00819 0.00469 2.11885 D2 -1.03010 -0.00005 -0.00513 0.00420 -0.00093 -1.03102 D3 -2.10963 0.00002 -0.00417 0.00875 0.00458 -2.10505 D4 1.02931 -0.00007 -0.00580 0.00476 -0.00104 1.02827 D5 0.00194 0.00011 -0.00278 0.00845 0.00567 0.00761 D6 3.14087 0.00002 -0.00440 0.00445 0.00005 3.14092 D7 3.10436 0.00009 -0.01668 0.01765 0.00097 3.10533 D8 -0.01377 0.00002 -0.00809 0.00653 -0.00156 -0.01533 D9 -0.03452 0.00019 -0.01502 0.02173 0.00672 -0.02780 D10 3.13054 0.00012 -0.00643 0.01062 0.00418 3.13472 D11 -0.10115 0.00016 0.01323 0.01964 0.03292 -0.06823 D12 1.94298 0.00016 0.02427 0.00842 0.03265 1.97563 D13 -2.32981 -0.00017 0.01616 0.01165 0.02782 -2.30198 D14 3.01779 0.00022 0.00497 0.03035 0.03535 3.05314 D15 -1.22127 0.00022 0.01601 0.01913 0.03509 -1.18618 D16 0.78913 -0.00011 0.00790 0.02235 0.03026 0.81939 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000154 0.000300 YES Maximum Displacement 0.069954 0.001800 NO RMS Displacement 0.018188 0.001200 NO Predicted change in Energy=-1.269428D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022719 0.051973 -0.025223 2 6 0 -0.017913 0.095335 1.472629 3 6 0 1.017839 -0.170568 2.279208 4 6 0 0.943261 -0.071846 3.754605 5 1 0 -0.012680 0.302109 4.117436 6 35 0 1.125358 -1.900220 4.622045 7 1 0 1.769165 0.480675 4.200653 8 1 0 1.980660 -0.457924 1.858276 9 1 0 -0.972761 0.374533 1.921038 10 1 0 -0.713800 -0.663853 -0.413914 11 1 0 -0.237407 1.029231 -0.452940 12 1 0 1.011674 -0.234514 -0.396794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499030 0.000000 3 C 2.519958 1.339424 0.000000 4 C 3.892279 2.481778 1.480576 0.000000 5 H 4.150355 2.652883 2.159740 1.088720 0.000000 6 Br 5.159842 3.899760 2.914127 2.031886 2.529825 7 H 4.592590 3.283938 2.163460 1.089199 1.792702 8 H 2.764253 2.109292 1.089395 2.195750 3.107226 9 H 2.209742 1.091218 2.094733 2.689305 2.398158 10 H 1.098156 2.149341 3.239569 4.524696 4.685914 11 H 1.098016 2.151314 3.237251 4.506638 4.633308 12 H 1.094611 2.159535 2.676773 4.155149 4.659994 6 7 8 9 10 6 Br 0.000000 7 H 2.502143 0.000000 8 H 3.232673 2.532277 0.000000 9 H 4.107559 3.567361 3.069139 0.000000 10 H 5.501998 5.363701 3.530633 2.568523 0.000000 11 H 6.016168 5.097369 3.531737 2.570048 1.759263 12 H 5.289258 4.714001 2.464587 3.111474 1.778168 11 12 11 H 0.000000 12 H 1.777753 0.000000 Stoichiometry C4H7Br Framework group C1[X(C4H7Br)] Deg. of freedom 30 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 -3.538563 -0.501516 -0.027016 2 6 0 -2.251810 0.159998 0.365102 3 6 0 -1.202920 0.346270 -0.446802 4 6 0 0.033059 1.045528 -0.027876 5 1 0 -0.018335 1.452485 0.980616 6 35 0 1.613819 -0.229833 0.028831 7 1 0 0.370484 1.803158 -0.733918 8 1 0 -1.237916 -0.006045 -1.477059 9 1 0 -2.187474 0.517107 1.394224 10 1 0 -3.736369 -1.375127 0.608297 11 1 0 -4.387762 0.181061 0.109329 12 1 0 -3.524873 -0.830159 -1.071036 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2226593 1.0278767 0.9898950 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 223 primitive gaussians, 104 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 286.4296007491 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 12. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -3.538563 -0.501516 -0.027016 2 C 2 1.9255 1.100 -2.251810 0.159998 0.365102 3 C 3 1.9255 1.100 -1.202920 0.346270 -0.446802 4 C 4 1.9255 1.100 0.033059 1.045528 -0.027876 5 H 5 1.4430 1.100 -0.018335 1.452485 0.980616 6 Br 6 2.0945 1.100 1.613819 -0.229833 0.028831 7 H 7 1.4430 1.100 0.370484 1.803158 -0.733918 8 H 8 1.4430 1.100 -1.237916 -0.006045 -1.477059 9 H 9 1.4430 1.100 -2.187474 0.517107 1.394224 10 H 10 1.4430 1.100 -3.736369 -1.375127 0.608297 11 H 11 1.4430 1.100 -4.387762 0.181061 0.109329 12 H 12 1.4430 1.100 -3.524873 -0.830159 -1.071036 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 104 RedAO= T EigKep= 7.54D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-13362/556431/Gau-24040.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999871 0.016070 0.000378 -0.000234 Ang= 1.84 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=26078896. 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. Inv3: Mode=1 IEnd= 4370547. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 522. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1197 1053. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 522. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1206 1058. Error on total polarization charges = 0.00897 SCF Done: E(RB3LYP) = -2728.33576159 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000025537 0.000073200 0.000048247 2 6 0.000035627 -0.000027454 -0.000085777 3 6 -0.000032904 -0.000012163 -0.000083242 4 6 0.000012208 0.000374272 -0.000080474 5 1 0.000050255 -0.000055667 0.000022486 6 35 -0.000011728 -0.000134082 0.000134115 7 1 -0.000009186 -0.000178342 0.000054146 8 1 -0.000020457 0.000052308 -0.000014708 9 1 -0.000035688 -0.000054916 0.000009931 10 1 -0.000019501 -0.000006316 0.000008449 11 1 0.000006661 -0.000015913 -0.000007510 12 1 -0.000000825 -0.000014926 -0.000005663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374272 RMS 0.000084738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175075 RMS 0.000057331 Search for a local minimum. Step number 7 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.03D-05 DEPred=-1.27D-05 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 8.07D-02 DXNew= 2.4000D+00 2.4200D-01 Trust test= 8.12D-01 RLast= 8.07D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00369 0.00769 0.01679 0.01837 0.03125 Eigenvalues --- 0.06370 0.07119 0.07321 0.07455 0.13387 Eigenvalues --- 0.15364 0.15993 0.15999 0.16002 0.16054 Eigenvalues --- 0.16121 0.16194 0.19824 0.22096 0.22147 Eigenvalues --- 0.32543 0.33896 0.33917 0.34287 0.34684 Eigenvalues --- 0.34846 0.34947 0.35043 0.37937 0.57371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-4.18429176D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68762 0.36962 -0.05725 Iteration 1 RMS(Cart)= 0.00610797 RMS(Int)= 0.00001946 Iteration 2 RMS(Cart)= 0.00002041 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83276 -0.00004 0.00022 -0.00036 -0.00014 2.83262 R2 2.07521 0.00002 0.00004 -0.00002 0.00002 2.07523 R3 2.07495 -0.00001 -0.00003 0.00001 -0.00002 2.07493 R4 2.06851 0.00001 -0.00002 0.00004 0.00002 2.06853 R5 2.53114 0.00000 -0.00013 0.00016 0.00003 2.53118 R6 2.06210 0.00002 -0.00008 0.00013 0.00006 2.06216 R7 2.79788 0.00013 -0.00008 0.00042 0.00034 2.79822 R8 2.05866 -0.00003 0.00007 -0.00014 -0.00007 2.05858 R9 2.05738 -0.00006 0.00016 -0.00030 -0.00013 2.05725 R10 3.83971 0.00018 -0.00058 0.00172 0.00114 3.84085 R11 2.05829 -0.00007 0.00019 -0.00040 -0.00021 2.05808 A1 1.93301 -0.00003 0.00058 -0.00084 -0.00026 1.93275 A2 1.93592 0.00003 -0.00043 0.00064 0.00021 1.93613 A3 1.95115 0.00001 -0.00003 0.00008 0.00005 1.95120 A4 1.85812 -0.00000 0.00000 -0.00003 -0.00003 1.85810 A5 1.89146 0.00000 -0.00000 -0.00004 -0.00004 1.89142 A6 1.89099 -0.00000 -0.00012 0.00019 0.00007 1.89106 A7 2.18341 -0.00000 0.00000 0.00000 0.00001 2.18342 A8 2.02831 -0.00000 0.00001 -0.00002 -0.00000 2.02831 A9 2.07143 0.00000 -0.00001 0.00000 -0.00000 2.07143 A10 2.15064 0.00006 -0.00033 0.00061 0.00028 2.15092 A11 2.09800 -0.00005 0.00025 -0.00053 -0.00028 2.09773 A12 2.03437 -0.00001 0.00008 -0.00007 0.00001 2.03438 A13 1.98147 0.00002 -0.00039 0.00078 0.00039 1.98186 A14 1.94004 0.00013 -0.00050 0.00087 0.00037 1.94040 A15 1.98637 0.00009 -0.00022 0.00072 0.00050 1.98687 A16 1.81883 -0.00011 -0.00029 -0.00081 -0.00111 1.81772 A17 1.93379 -0.00001 -0.00054 0.00086 0.00032 1.93411 A18 1.78614 -0.00014 0.00219 -0.00291 -0.00072 1.78542 D1 2.11885 -0.00001 -0.00112 0.00127 0.00015 2.11900 D2 -1.03102 0.00001 0.00079 -0.00002 0.00077 -1.03025 D3 -2.10505 -0.00001 -0.00102 0.00111 0.00008 -2.10497 D4 1.02827 0.00001 0.00089 -0.00019 0.00071 1.02897 D5 0.00761 0.00001 -0.00150 0.00185 0.00035 0.00796 D6 3.14092 0.00003 0.00041 0.00056 0.00097 -3.14129 D7 3.10533 -0.00002 0.00133 -0.00081 0.00052 3.10585 D8 -0.01533 -0.00002 0.00128 -0.00132 -0.00004 -0.01538 D9 -0.02780 -0.00004 -0.00063 0.00051 -0.00012 -0.02792 D10 3.13472 -0.00004 -0.00068 -0.00000 -0.00068 3.13404 D11 -0.06823 -0.00001 -0.01157 0.00025 -0.01133 -0.07956 D12 1.97563 -0.00005 -0.01257 0.00033 -0.01224 1.96340 D13 -2.30198 -0.00009 -0.01027 -0.00231 -0.01258 -2.31456 D14 3.05314 -0.00001 -0.01153 0.00074 -0.01079 3.04235 D15 -1.18618 -0.00005 -0.01252 0.00082 -0.01170 -1.19788 D16 0.81939 -0.00009 -0.01022 -0.00182 -0.01204 0.80735 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.023100 0.001800 NO RMS Displacement 0.006108 0.001200 NO Predicted change in Energy=-2.089698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022380 0.051342 -0.025093 2 6 0 -0.017928 0.093897 1.472716 3 6 0 1.019276 -0.167742 2.278853 4 6 0 0.944961 -0.070679 3.754552 5 1 0 -0.008402 0.308942 4.118067 6 35 0 1.113134 -1.901896 4.620215 7 1 0 1.774702 0.474566 4.202160 8 1 0 1.983062 -0.450651 1.857218 9 1 0 -0.974043 0.368088 1.921589 10 1 0 -0.711279 -0.667541 -0.413574 11 1 0 -0.242116 1.027545 -0.452518 12 1 0 1.012365 -0.230940 -0.397166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498956 0.000000 3 C 2.519914 1.339442 0.000000 4 C 3.892527 2.482139 1.480754 0.000000 5 H 4.151274 2.654094 2.160106 1.088649 0.000000 6 Br 5.155945 3.894771 2.915146 2.032489 2.529387 7 H 4.595587 3.287597 2.163871 1.089089 1.792752 8 H 2.763941 2.109108 1.089356 2.195884 3.107144 9 H 2.209697 1.091249 2.094773 2.689767 2.400099 10 H 1.098165 2.149096 3.239410 4.524671 4.688637 11 H 1.098008 2.151391 3.237315 4.507181 4.632630 12 H 1.094619 2.159510 2.676773 4.155356 4.660553 6 7 8 9 10 6 Br 0.000000 7 H 2.502002 0.000000 8 H 3.239913 2.529465 0.000000 9 H 4.097770 3.573226 3.069031 0.000000 10 H 5.494647 5.365585 3.530299 2.567987 0.000000 11 H 6.012566 5.102878 3.531482 2.570406 1.759246 12 H 5.289268 4.715155 2.464300 3.111475 1.778156 11 12 11 H 0.000000 12 H 1.777799 0.000000 Stoichiometry C4H7Br Framework group C1[X(C4H7Br)] Deg. of freedom 30 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 -3.536168 -0.502117 -0.030368 2 6 0 -2.248396 0.153732 0.367593 3 6 0 -1.203629 0.356169 -0.445787 4 6 0 0.034071 1.048706 -0.020202 5 1 0 -0.016181 1.446688 0.991846 6 35 0 1.612328 -0.231091 0.027059 7 1 0 0.374529 1.811115 -0.719440 8 1 0 -1.243419 0.022577 -1.482045 9 1 0 -2.179307 0.491514 1.402944 10 1 0 -3.729704 -1.387324 0.590051 11 1 0 -4.385641 0.176629 0.122348 12 1 0 -3.527028 -0.811937 -1.080187 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1576259 1.0294629 0.9911177 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 223 primitive gaussians, 104 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 286.4537967365 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 12. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -3.536168 -0.502117 -0.030368 2 C 2 1.9255 1.100 -2.248396 0.153732 0.367593 3 C 3 1.9255 1.100 -1.203629 0.356169 -0.445787 4 C 4 1.9255 1.100 0.034071 1.048706 -0.020202 5 H 5 1.4430 1.100 -0.016181 1.446688 0.991846 6 Br 6 2.0945 1.100 1.612328 -0.231091 0.027059 7 H 7 1.4430 1.100 0.374529 1.811115 -0.719440 8 H 8 1.4430 1.100 -1.243419 0.022577 -1.482045 9 H 9 1.4430 1.100 -2.179307 0.491514 1.402944 10 H 10 1.4430 1.100 -3.729704 -1.387324 0.590051 11 H 11 1.4430 1.100 -4.385641 0.176629 0.122348 12 H 12 1.4430 1.100 -3.527028 -0.811937 -1.080187 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 104 RedAO= T EigKep= 7.54D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-13362/556431/Gau-24040.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999984 -0.005619 -0.000123 0.000074 Ang= -0.64 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=26078896. 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. Inv3: Mode=1 IEnd= 4334412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 1.53D-15 for 664 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 4.82D-13 for 642 601. Error on total polarization charges = 0.00897 SCF Done: E(RB3LYP) = -2728.33576340 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000015942 0.000014296 0.000027819 2 6 0.000003954 0.000026192 -0.000046030 3 6 0.000007544 0.000012229 0.000096148 4 6 -0.000032064 0.000252641 -0.000185582 5 1 0.000014343 -0.000039099 0.000005027 6 35 0.000023241 -0.000146001 0.000104613 7 1 -0.000006546 -0.000094017 0.000006009 8 1 -0.000004545 0.000002693 -0.000008242 9 1 -0.000007501 -0.000014933 0.000003461 10 1 -0.000015743 -0.000001307 -0.000008313 11 1 0.000005102 -0.000007052 0.000007022 12 1 -0.000003728 -0.000005643 -0.000001931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252641 RMS 0.000066072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176009 RMS 0.000035330 Search for a local minimum. Step number 8 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.80D-06 DEPred=-2.09D-06 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 2.4000D+00 8.7038D-02 Trust test= 8.62D-01 RLast= 2.90D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00354 0.00758 0.01675 0.01835 0.03139 Eigenvalues --- 0.05757 0.07121 0.07317 0.07408 0.12423 Eigenvalues --- 0.15539 0.15987 0.15999 0.16003 0.16019 Eigenvalues --- 0.16113 0.16401 0.18977 0.22043 0.22150 Eigenvalues --- 0.32492 0.33896 0.33925 0.34287 0.34686 Eigenvalues --- 0.34782 0.34904 0.34962 0.38649 0.57334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-6.59746099D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48004 -0.37503 -0.10622 0.00122 Iteration 1 RMS(Cart)= 0.00110456 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83262 -0.00002 -0.00010 -0.00002 -0.00013 2.83249 R2 2.07523 0.00002 -0.00002 0.00008 0.00006 2.07529 R3 2.07493 -0.00001 0.00001 -0.00006 -0.00004 2.07489 R4 2.06853 -0.00000 0.00001 -0.00001 -0.00000 2.06853 R5 2.53118 0.00001 0.00008 -0.00002 0.00006 2.53124 R6 2.06216 0.00000 0.00004 -0.00001 0.00002 2.06218 R7 2.79822 -0.00007 0.00010 -0.00045 -0.00035 2.79787 R8 2.05858 -0.00000 -0.00007 0.00005 -0.00002 2.05856 R9 2.05725 -0.00002 -0.00010 -0.00001 -0.00011 2.05714 R10 3.84085 0.00018 0.00080 0.00127 0.00207 3.84292 R11 2.05808 -0.00005 -0.00013 -0.00008 -0.00022 2.05786 A1 1.93275 0.00000 -0.00030 0.00021 -0.00009 1.93266 A2 1.93613 -0.00000 0.00023 -0.00020 0.00003 1.93616 A3 1.95120 0.00000 0.00003 0.00005 0.00007 1.95127 A4 1.85810 -0.00000 0.00000 -0.00005 -0.00005 1.85805 A5 1.89142 -0.00000 -0.00001 -0.00001 -0.00002 1.89140 A6 1.89106 0.00000 0.00005 -0.00000 0.00005 1.89111 A7 2.18342 0.00000 0.00004 -0.00002 0.00002 2.18344 A8 2.02831 0.00000 -0.00002 0.00002 0.00001 2.02832 A9 2.07143 -0.00000 -0.00002 0.00000 -0.00002 2.07141 A10 2.15092 0.00001 0.00005 0.00000 0.00005 2.15096 A11 2.09773 -0.00002 -0.00014 0.00002 -0.00013 2.09760 A12 2.03438 0.00000 0.00011 -0.00002 0.00008 2.03446 A13 1.98186 0.00001 0.00023 0.00014 0.00037 1.98223 A14 1.94040 0.00007 -0.00002 0.00018 0.00016 1.94056 A15 1.98687 0.00001 0.00049 -0.00014 0.00034 1.98721 A16 1.81772 -0.00004 -0.00045 -0.00009 -0.00054 1.81718 A17 1.93411 0.00001 0.00035 0.00020 0.00054 1.93465 A18 1.78542 -0.00008 -0.00078 -0.00033 -0.00111 1.78431 D1 2.11900 0.00000 0.00056 0.00007 0.00062 2.11962 D2 -1.03025 0.00001 0.00026 0.00105 0.00132 -1.02893 D3 -2.10497 -0.00000 0.00051 0.00001 0.00052 -2.10445 D4 1.02897 0.00001 0.00022 0.00100 0.00121 1.03018 D5 0.00796 0.00000 0.00076 -0.00010 0.00065 0.00861 D6 -3.14129 0.00001 0.00046 0.00088 0.00135 -3.13994 D7 3.10585 0.00001 0.00032 0.00030 0.00061 3.10646 D8 -0.01538 0.00000 -0.00020 0.00050 0.00030 -0.01507 D9 -0.02792 -0.00000 0.00062 -0.00071 -0.00010 -0.02801 D10 3.13404 -0.00001 0.00010 -0.00051 -0.00041 3.13364 D11 -0.07956 0.00001 -0.00195 0.00022 -0.00173 -0.08129 D12 1.96340 0.00001 -0.00239 0.00033 -0.00206 1.96133 D13 -2.31456 -0.00003 -0.00308 -0.00006 -0.00314 -2.31771 D14 3.04235 0.00001 -0.00146 0.00002 -0.00143 3.04092 D15 -1.19788 0.00001 -0.00190 0.00013 -0.00177 -1.19965 D16 0.80735 -0.00003 -0.00259 -0.00026 -0.00284 0.80450 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.003641 0.001800 NO RMS Displacement 0.001105 0.001200 YES Predicted change in Energy=-3.263182D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022338 0.051157 -0.025092 2 6 0 -0.017900 0.093997 1.472645 3 6 0 1.019560 -0.166716 2.278803 4 6 0 0.945117 -0.070149 3.754342 5 1 0 -0.007873 0.309885 4.118224 6 35 0 1.111456 -1.902704 4.620101 7 1 0 1.775629 0.473102 4.202664 8 1 0 1.983545 -0.448724 1.857048 9 1 0 -0.974373 0.366931 1.921550 10 1 0 -0.711310 -0.667923 -0.413316 11 1 0 -0.242376 1.027186 -0.452716 12 1 0 1.012300 -0.231113 -0.397233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498890 0.000000 3 C 2.519891 1.339472 0.000000 4 C 3.892346 2.482032 1.480569 0.000000 5 H 4.151496 2.654391 2.160148 1.088589 0.000000 6 Br 5.155731 3.894706 2.916123 2.033584 2.529887 7 H 4.596302 3.288384 2.163851 1.088975 1.792945 8 H 2.763814 2.109051 1.089345 2.195764 3.107113 9 H 2.209652 1.091260 2.094798 2.689722 2.400573 10 H 1.098196 2.148998 3.239541 4.524429 4.688900 11 H 1.097984 2.151336 3.237141 4.507064 4.632818 12 H 1.094618 2.159503 2.676820 4.155238 4.660771 6 7 8 9 10 6 Br 0.000000 7 H 2.501966 0.000000 8 H 3.241768 2.528816 0.000000 9 H 4.096840 3.574530 3.068996 0.000000 10 H 5.493855 5.366012 3.530559 2.567436 0.000000 11 H 6.012536 5.104109 3.531013 2.570777 1.759218 12 H 5.289394 4.715681 2.464235 3.111475 1.778171 11 12 11 H 0.000000 12 H 1.777810 0.000000 Stoichiometry C4H7Br Framework group C1[X(C4H7Br)] Deg. of freedom 30 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 -3.535868 -0.502641 -0.030954 2 6 0 -2.248269 0.152824 0.367950 3 6 0 -1.204174 0.358247 -0.445594 4 6 0 0.033568 1.049562 -0.018790 5 1 0 -0.016172 1.445767 0.993916 6 35 0 1.612396 -0.231334 0.026741 7 1 0 0.375236 1.812230 -0.716977 8 1 0 -1.244720 0.027816 -1.482823 9 1 0 -2.178386 0.487080 1.404404 10 1 0 -3.728657 -1.389388 0.587549 11 1 0 -4.385589 0.175294 0.123803 12 1 0 -3.527118 -0.810063 -1.081480 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1410284 1.0294613 0.9910349 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 223 primitive gaussians, 104 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 286.4124467087 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 12. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -3.535868 -0.502641 -0.030954 2 C 2 1.9255 1.100 -2.248269 0.152824 0.367950 3 C 3 1.9255 1.100 -1.204174 0.358247 -0.445594 4 C 4 1.9255 1.100 0.033568 1.049562 -0.018790 5 H 5 1.4430 1.100 -0.016172 1.445767 0.993916 6 Br 6 2.0945 1.100 1.612396 -0.231334 0.026741 7 H 7 1.4430 1.100 0.375236 1.812230 -0.716977 8 H 8 1.4430 1.100 -1.244720 0.027816 -1.482823 9 H 9 1.4430 1.100 -2.178386 0.487080 1.404404 10 H 10 1.4430 1.100 -3.728657 -1.389388 0.587549 11 H 11 1.4430 1.100 -4.385589 0.175294 0.123803 12 H 12 1.4430 1.100 -3.527118 -0.810063 -1.081480 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 104 RedAO= T EigKep= 7.54D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-13362/556431/Gau-24040.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000948 -0.000020 -0.000019 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=26078896. 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. Inv3: Mode=1 IEnd= 4348848. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1182. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 723 377. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1182. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-13 for 699 602. Error on total polarization charges = 0.00897 SCF Done: E(RB3LYP) = -2728.33576369 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000004046 -0.000000765 0.000001519 2 6 -0.000019039 -0.000011503 -0.000010334 3 6 0.000012363 -0.000019032 0.000066379 4 6 -0.000009301 0.000056586 -0.000085987 5 1 -0.000002601 -0.000018029 0.000014432 6 35 -0.000002589 -0.000014990 0.000008799 7 1 0.000009611 -0.000017645 0.000010953 8 1 0.000002617 -0.000000530 -0.000005008 9 1 0.000005158 0.000005222 -0.000000459 10 1 -0.000001232 0.000009808 0.000000188 11 1 0.000002338 0.000008851 -0.000002046 12 1 -0.000001372 0.000002028 0.000001564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085987 RMS 0.000022284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050013 RMS 0.000010327 Search for a local minimum. Step number 9 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -2.94D-07 DEPred=-3.26D-07 R= 9.02D-01 Trust test= 9.02D-01 RLast= 6.62D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00352 0.00727 0.01741 0.01877 0.03170 Eigenvalues --- 0.04665 0.07152 0.07312 0.07389 0.11881 Eigenvalues --- 0.15560 0.15972 0.16000 0.16007 0.16014 Eigenvalues --- 0.16120 0.16677 0.19005 0.22021 0.22143 Eigenvalues --- 0.32485 0.33896 0.33981 0.34288 0.34668 Eigenvalues --- 0.34712 0.34894 0.34964 0.38990 0.57379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-6.00868654D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04997 0.11758 -0.11066 -0.06385 0.00696 Iteration 1 RMS(Cart)= 0.00020447 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83249 -0.00000 -0.00006 0.00004 -0.00002 2.83247 R2 2.07529 -0.00000 -0.00000 -0.00000 -0.00000 2.07528 R3 2.07489 0.00001 0.00000 0.00001 0.00001 2.07490 R4 2.06853 -0.00000 0.00001 -0.00001 -0.00001 2.06852 R5 2.53124 0.00002 0.00004 0.00000 0.00004 2.53127 R6 2.06218 -0.00000 0.00002 -0.00003 -0.00001 2.06218 R7 2.79787 -0.00005 0.00004 -0.00022 -0.00018 2.79769 R8 2.05856 0.00000 -0.00003 0.00003 0.00000 2.05857 R9 2.05714 0.00000 -0.00005 0.00004 -0.00001 2.05712 R10 3.84292 0.00002 0.00041 -0.00000 0.00041 3.84333 R11 2.05786 0.00000 -0.00007 0.00005 -0.00002 2.05784 A1 1.93266 0.00000 -0.00015 0.00014 -0.00001 1.93265 A2 1.93616 -0.00000 0.00011 -0.00011 0.00000 1.93616 A3 1.95127 -0.00000 0.00002 -0.00001 0.00000 1.95128 A4 1.85805 -0.00000 -0.00001 -0.00001 -0.00002 1.85803 A5 1.89140 0.00000 -0.00000 0.00003 0.00002 1.89143 A6 1.89111 -0.00000 0.00003 -0.00004 -0.00000 1.89110 A7 2.18344 0.00000 0.00001 0.00000 0.00001 2.18345 A8 2.02832 0.00000 -0.00000 0.00001 0.00000 2.02832 A9 2.07141 -0.00000 -0.00000 -0.00001 -0.00001 2.07140 A10 2.15096 -0.00000 0.00007 -0.00010 -0.00003 2.15094 A11 2.09760 -0.00000 -0.00009 0.00005 -0.00003 2.09757 A12 2.03446 0.00001 0.00002 0.00004 0.00005 2.03451 A13 1.98223 0.00002 0.00014 0.00005 0.00018 1.98241 A14 1.94056 -0.00000 0.00009 -0.00015 -0.00006 1.94050 A15 1.98721 0.00001 0.00017 -0.00002 0.00015 1.98737 A16 1.81718 -0.00002 -0.00016 -0.00006 -0.00023 1.81695 A17 1.93465 -0.00000 0.00018 -0.00002 0.00016 1.93482 A18 1.78431 -0.00001 -0.00052 0.00021 -0.00031 1.78400 D1 2.11962 0.00001 0.00028 0.00026 0.00055 2.12016 D2 -1.02893 -0.00000 0.00008 0.00013 0.00021 -1.02872 D3 -2.10445 0.00001 0.00025 0.00027 0.00052 -2.10393 D4 1.03018 -0.00000 0.00005 0.00014 0.00019 1.03037 D5 0.00861 0.00000 0.00038 0.00014 0.00052 0.00913 D6 -3.13994 -0.00000 0.00018 0.00000 0.00018 -3.13976 D7 3.10646 -0.00001 -0.00003 -0.00032 -0.00034 3.10612 D8 -0.01507 -0.00000 -0.00018 0.00005 -0.00013 -0.01520 D9 -0.02801 -0.00000 0.00018 -0.00018 -0.00000 -0.02802 D10 3.13364 0.00000 0.00003 0.00019 0.00021 3.13385 D11 -0.08129 0.00001 0.00005 0.00023 0.00028 -0.08101 D12 1.96133 0.00000 -0.00001 0.00008 0.00007 1.96140 D13 -2.31771 -0.00001 -0.00049 0.00023 -0.00026 -2.31796 D14 3.04092 0.00001 0.00019 -0.00012 0.00007 3.04099 D15 -1.19965 -0.00000 0.00014 -0.00027 -0.00013 -1.19978 D16 0.80450 -0.00001 -0.00034 -0.00012 -0.00047 0.80404 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000575 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-2.955774D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4989 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0982 -DE/DX = 0.0 ! ! R3 R(1,11) 1.098 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3395 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4806 -DE/DX = -0.0001 ! ! R8 R(3,8) 1.0893 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0886 -DE/DX = 0.0 ! ! R10 R(4,6) 2.0336 -DE/DX = 0.0 ! ! R11 R(4,7) 1.089 -DE/DX = 0.0 ! ! A1 A(2,1,10) 110.7334 -DE/DX = 0.0 ! ! A2 A(2,1,11) 110.9335 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.7996 -DE/DX = 0.0 ! ! A4 A(10,1,11) 106.4582 -DE/DX = 0.0 ! ! A5 A(10,1,12) 108.3694 -DE/DX = 0.0 ! ! A6 A(11,1,12) 108.3525 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.1017 -DE/DX = 0.0 ! ! A8 A(1,2,9) 116.214 -DE/DX = 0.0 ! ! A9 A(3,2,9) 118.6832 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.2411 -DE/DX = 0.0 ! ! A11 A(2,3,8) 120.1836 -DE/DX = 0.0 ! ! A12 A(4,3,8) 116.5659 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.5732 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.1859 -DE/DX = 0.0 ! ! A15 A(3,4,7) 113.8589 -DE/DX = 0.0 ! ! A16 A(5,4,6) 104.1165 -DE/DX = 0.0 ! ! A17 A(5,4,7) 110.8476 -DE/DX = 0.0 ! ! A18 A(6,4,7) 102.2336 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 121.4452 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) -58.9535 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -120.5761 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) 59.0252 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 0.4933 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) -179.9054 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.9871 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -0.8636 -DE/DX = 0.0 ! ! D9 D(9,2,3,4) -1.6051 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 179.5441 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -4.6574 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 112.376 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) -132.7947 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 174.2319 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) -68.7347 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) 46.0946 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022338 0.051157 -0.025092 2 6 0 -0.017900 0.093997 1.472645 3 6 0 1.019560 -0.166716 2.278803 4 6 0 0.945117 -0.070149 3.754342 5 1 0 -0.007873 0.309885 4.118224 6 35 0 1.111456 -1.902704 4.620101 7 1 0 1.775629 0.473102 4.202664 8 1 0 1.983545 -0.448724 1.857048 9 1 0 -0.974373 0.366931 1.921550 10 1 0 -0.711310 -0.667923 -0.413316 11 1 0 -0.242376 1.027186 -0.452716 12 1 0 1.012300 -0.231113 -0.397233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498890 0.000000 3 C 2.519891 1.339472 0.000000 4 C 3.892346 2.482032 1.480569 0.000000 5 H 4.151496 2.654391 2.160148 1.088589 0.000000 6 Br 5.155731 3.894706 2.916123 2.033584 2.529887 7 H 4.596302 3.288384 2.163851 1.088975 1.792945 8 H 2.763814 2.109051 1.089345 2.195764 3.107113 9 H 2.209652 1.091260 2.094798 2.689722 2.400573 10 H 1.098196 2.148998 3.239541 4.524429 4.688900 11 H 1.097984 2.151336 3.237141 4.507064 4.632818 12 H 1.094618 2.159503 2.676820 4.155238 4.660771 6 7 8 9 10 6 Br 0.000000 7 H 2.501966 0.000000 8 H 3.241768 2.528816 0.000000 9 H 4.096840 3.574530 3.068996 0.000000 10 H 5.493855 5.366012 3.530559 2.567436 0.000000 11 H 6.012536 5.104109 3.531013 2.570777 1.759218 12 H 5.289394 4.715681 2.464235 3.111475 1.778171 11 12 11 H 0.000000 12 H 1.777810 0.000000 Stoichiometry C4H7Br Framework group C1[X(C4H7Br)] Deg. of freedom 30 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 -3.535868 -0.502641 -0.030954 2 6 0 -2.248269 0.152824 0.367950 3 6 0 -1.204174 0.358247 -0.445594 4 6 0 0.033568 1.049562 -0.018790 5 1 0 -0.016172 1.445767 0.993916 6 35 0 1.612396 -0.231334 0.026741 7 1 0 0.375236 1.812230 -0.716977 8 1 0 -1.244720 0.027816 -1.482823 9 1 0 -2.178386 0.487080 1.404404 10 1 0 -3.728657 -1.389388 0.587549 11 1 0 -4.385589 0.175294 0.123803 12 1 0 -3.527118 -0.810063 -1.081480 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1410284 1.0294613 0.9910349 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.89380 -61.85649 -56.37707 -56.37364 -56.37356 Alpha occ. eigenvalues -- -10.24436 -10.20127 -10.19500 -10.18470 -8.56810 Alpha occ. eigenvalues -- -6.52131 -6.50970 -6.50949 -2.63705 -2.63387 Alpha occ. eigenvalues -- -2.63371 -2.62446 -2.62445 -0.82210 -0.77222 Alpha occ. eigenvalues -- -0.71002 -0.63693 -0.56003 -0.46639 -0.46157 Alpha occ. eigenvalues -- -0.41608 -0.40350 -0.38616 -0.36962 -0.35690 Alpha occ. eigenvalues -- -0.27952 -0.27434 -0.25267 Alpha virt. eigenvalues -- -0.02994 0.04386 0.11273 0.11873 0.12557 Alpha virt. eigenvalues -- 0.16772 0.17336 0.17520 0.18174 0.23444 Alpha virt. eigenvalues -- 0.27129 0.30550 0.40084 0.43154 0.44645 Alpha virt. eigenvalues -- 0.46620 0.47173 0.47257 0.49534 0.50496 Alpha virt. eigenvalues -- 0.52903 0.54212 0.55443 0.56452 0.60542 Alpha virt. eigenvalues -- 0.64684 0.65541 0.72495 0.73588 0.76884 Alpha virt. eigenvalues -- 0.77298 0.83224 0.86844 0.87667 0.89007 Alpha virt. eigenvalues -- 0.89693 0.92403 0.95503 0.97385 1.07883 Alpha virt. eigenvalues -- 1.17405 1.26486 1.27838 1.36949 1.43015 Alpha virt. eigenvalues -- 1.47147 1.56814 1.64020 1.73997 1.79194 Alpha virt. eigenvalues -- 1.85728 1.90524 1.93997 2.02312 2.06308 Alpha virt. eigenvalues -- 2.18540 2.21500 2.28064 2.30021 2.34734 Alpha virt. eigenvalues -- 2.42358 2.45889 2.65293 2.82245 2.92701 Alpha virt. eigenvalues -- 4.10487 4.17953 4.29995 4.43455 8.61645 Alpha virt. eigenvalues -- 72.75195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.095501 0.372815 -0.030009 0.005291 0.000100 -0.000207 2 C 0.372815 4.824769 0.685071 -0.025894 -0.004002 -0.001919 3 C -0.030009 0.685071 4.867100 0.369630 -0.037540 -0.049900 4 C 0.005291 -0.025894 0.369630 5.101647 0.367539 0.216033 5 H 0.000100 -0.004002 -0.037540 0.367539 0.518824 -0.033755 6 Br -0.000207 -0.001919 -0.049900 0.216033 -0.033755 35.129244 7 H -0.000171 0.001376 -0.029461 0.366053 -0.029988 -0.043384 8 H -0.009550 -0.040827 0.368854 -0.053759 0.004423 0.002229 9 H -0.050908 0.368906 -0.047361 -0.010790 0.006531 0.000298 10 H 0.368178 -0.029369 -0.000426 -0.000128 -0.000001 0.000037 11 H 0.368749 -0.029055 -0.000716 -0.000208 -0.000003 -0.000006 12 H 0.376881 -0.036854 -0.004944 0.000136 0.000016 -0.000001 7 8 9 10 11 12 1 C -0.000171 -0.009550 -0.050908 0.368178 0.368749 0.376881 2 C 0.001376 -0.040827 0.368906 -0.029369 -0.029055 -0.036854 3 C -0.029461 0.368854 -0.047361 -0.000426 -0.000716 -0.004944 4 C 0.366053 -0.053759 -0.010790 -0.000128 -0.000208 0.000136 5 H -0.029988 0.004423 0.006531 -0.000001 -0.000003 0.000016 6 Br -0.043384 0.002229 0.000298 0.000037 -0.000006 -0.000001 7 H 0.525847 -0.002499 0.000159 -0.000002 0.000013 0.000001 8 H -0.002499 0.568129 0.005953 0.000149 0.000116 0.006089 9 H 0.000159 0.005953 0.575150 -0.000863 -0.000797 0.004322 10 H -0.000002 0.000149 -0.000863 0.551494 -0.032781 -0.026950 11 H 0.000013 0.000116 -0.000797 -0.032781 0.551508 -0.027144 12 H 0.000001 0.006089 0.004322 -0.026950 -0.027144 0.543235 Mulliken charges: 1 1 C -0.496671 2 C -0.085017 3 C -0.090297 4 C -0.335549 5 H 0.207854 6 Br -0.218670 7 H 0.212056 8 H 0.150692 9 H 0.149399 10 H 0.170663 11 H 0.170325 12 H 0.165215 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009532 2 C 0.064382 3 C 0.060394 4 C 0.084362 6 Br -0.218670 Electronic spatial extent (au): = 1113.3145 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1767 Y= 1.4376 Z= 0.0963 Tot= 3.4882 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8764 YY= -42.3918 ZZ= -42.1807 XY= 1.0056 XZ= -0.9128 YZ= 0.4529 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2733 YY= -0.2422 ZZ= -0.0311 XY= 1.0056 XZ= -0.9128 YZ= 0.4529 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.6339 YYY= -4.3406 ZZZ= 0.6706 XYY= 18.3180 XXY= -7.4868 XXZ= 3.0862 XZZ= 12.4736 YZZ= -0.7512 YYZ= 0.6709 XYZ= -1.3243 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1078.0220 YYYY= -128.3887 ZZZZ= -83.1797 XXXY= -13.9424 XXXZ= -8.2212 YYYX= -7.1456 YYYZ= -1.9395 ZZZX= 1.5536 ZZZY= 2.1822 XXYY= -209.9883 XXZZ= -202.0003 YYZZ= -34.2816 XXYZ= 1.0066 YYXZ= -2.4837 ZZXY= -1.7766 N-N= 2.864124467087D+02 E-N=-7.069221594019D+03 KE= 2.711071927422D+03 B after Tr= 0.112207 0.252415 -0.294862 Rot= 0.991791 0.008136 0.026882 0.124750 Ang= 14.69 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 Br,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,4,A6,5,D5,0 H,2,B8,1,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.49888983 B2=1.339472 B3=1.48056868 B4=1.08858905 B5=2.03358433 B6=1.08897456 B7=1.08934488 B8=1.09126024 B9=1.09819562 B10=1.09798442 B11=1.09461834 A1=125.10165369 A2=123.24114833 A3=113.57323776 A4=111.1859356 A5=113.85885445 A6=116.56594926 A7=116.21400559 A8=110.73339578 A9=110.9335249 A10=111.79956967 D1=177.9871371 D2=-4.65740456 D3=112.37595121 D4=-132.79473568 D5=174.23190376 D6=179.60128699 D7=121.44516417 D8=-120.57609704 D9=0.49331113 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C4H7Br1\BESSELMAN\26-Dec-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Acetonitrile) Geom=C onnectivity\\C4H7Br E 1-bromo-2-butene in acetonitrile\\0,1\C,0.022338 1981,0.0511570122,-0.0250919219\C,-0.017899777,0.0939973575,1.47264514 72\C,1.0195604594,-0.1667164449,2.2788025807\C,0.945116763,-0.07014863 15,3.7543419437\H,-0.007873477,0.3098853517,4.1182236595\Br,1.11145613 59,-1.9027037521,4.6201006703\H,1.7756291018,0.4731024595,4.2026644837 \H,1.9835454051,-0.4487241075,1.8570479548\H,-0.9743726583,0.366931409 6,1.9215499793\H,-0.7113098943,-0.6679228708,-0.4133163534\H,-0.242376 1458,1.0271864804,-0.452716254\H,1.0122997229,-0.231113039,-0.39723316 74\\Version=ES64L-G16RevC.01\State=1-A\HF=-2728.3357637\RMSD=7.183e-09 \RMSF=2.228e-05\Dipole=-0.249672,1.0452933,-0.8534509\Quadrupole=0.237 821,-0.6870334,0.4492124,-0.4988605,0.5869988,0.4598265\PG=C01 [X(C4H7 Br1)]\\@ The archive entry for this job was punched. ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 0 hours 19 minutes 41.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 43.9 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 26 11:37:54 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/556431/Gau-24040.chk" ----------------------------------------- C4H7Br E 1-bromo-2-butene in acetonitrile ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0223381981,0.0511570122,-0.0250919219 C,0,-0.017899777,0.0939973575,1.4726451472 C,0,1.0195604594,-0.1667164449,2.2788025807 C,0,0.945116763,-0.0701486315,3.7543419437 H,0,-0.007873477,0.3098853517,4.1182236595 Br,0,1.1114561359,-1.9027037521,4.6201006703 H,0,1.7756291018,0.4731024595,4.2026644837 H,0,1.9835454051,-0.4487241075,1.8570479548 H,0,-0.9743726583,0.3669314096,1.9215499793 H,0,-0.7113098943,-0.6679228708,-0.4133163534 H,0,-0.2423761458,1.0271864804,-0.452716254 H,0,1.0122997229,-0.231113039,-0.3972331674 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4989 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0982 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.098 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0946 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3395 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0913 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4806 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0893 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0886 calculate D2E/DX2 analytically ! ! R10 R(4,6) 2.0336 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.089 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 110.7334 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 110.9335 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 111.7996 calculate D2E/DX2 analytically ! ! A4 A(10,1,11) 106.4582 calculate D2E/DX2 analytically ! ! A5 A(10,1,12) 108.3694 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 108.3525 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.1017 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 116.214 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 118.6832 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.2411 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 120.1836 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 116.5659 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 113.5732 calculate D2E/DX2 analytically ! ! A14 A(3,4,6) 111.1859 calculate D2E/DX2 analytically ! ! A15 A(3,4,7) 113.8589 calculate D2E/DX2 analytically ! ! A16 A(5,4,6) 104.1165 calculate D2E/DX2 analytically ! ! A17 A(5,4,7) 110.8476 calculate D2E/DX2 analytically ! ! A18 A(6,4,7) 102.2336 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) 121.4452 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,9) -58.9535 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) -120.5761 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,9) 59.0252 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 0.4933 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,9) -179.9054 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 177.9871 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) -0.8636 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,4) -1.6051 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 179.5441 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -4.6574 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) 112.376 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,7) -132.7947 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) 174.2319 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,6) -68.7347 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,7) 46.0946 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 0.022338 0.051157 -0.025092 2 6 0 -0.017900 0.093997 1.472645 3 6 0 1.019560 -0.166716 2.278803 4 6 0 0.945117 -0.070149 3.754342 5 1 0 -0.007873 0.309885 4.118224 6 35 0 1.111456 -1.902704 4.620101 7 1 0 1.775629 0.473102 4.202664 8 1 0 1.983545 -0.448724 1.857048 9 1 0 -0.974373 0.366931 1.921550 10 1 0 -0.711310 -0.667923 -0.413316 11 1 0 -0.242376 1.027186 -0.452716 12 1 0 1.012300 -0.231113 -0.397233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498890 0.000000 3 C 2.519891 1.339472 0.000000 4 C 3.892346 2.482032 1.480569 0.000000 5 H 4.151496 2.654391 2.160148 1.088589 0.000000 6 Br 5.155731 3.894706 2.916123 2.033584 2.529887 7 H 4.596302 3.288384 2.163851 1.088975 1.792945 8 H 2.763814 2.109051 1.089345 2.195764 3.107113 9 H 2.209652 1.091260 2.094798 2.689722 2.400573 10 H 1.098196 2.148998 3.239541 4.524429 4.688900 11 H 1.097984 2.151336 3.237141 4.507064 4.632818 12 H 1.094618 2.159503 2.676820 4.155238 4.660771 6 7 8 9 10 6 Br 0.000000 7 H 2.501966 0.000000 8 H 3.241768 2.528816 0.000000 9 H 4.096840 3.574530 3.068996 0.000000 10 H 5.493855 5.366012 3.530559 2.567436 0.000000 11 H 6.012536 5.104109 3.531013 2.570777 1.759218 12 H 5.289394 4.715681 2.464235 3.111475 1.778171 11 12 11 H 0.000000 12 H 1.777810 0.000000 Stoichiometry C4H7Br Framework group C1[X(C4H7Br)] Deg. of freedom 30 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 -3.535868 -0.502641 -0.030954 2 6 0 -2.248269 0.152824 0.367950 3 6 0 -1.204174 0.358247 -0.445594 4 6 0 0.033568 1.049562 -0.018790 5 1 0 -0.016172 1.445767 0.993916 6 35 0 1.612396 -0.231334 0.026741 7 1 0 0.375236 1.812230 -0.716977 8 1 0 -1.244720 0.027816 -1.482823 9 1 0 -2.178386 0.487080 1.404404 10 1 0 -3.728657 -1.389388 0.587549 11 1 0 -4.385589 0.175294 0.123803 12 1 0 -3.527118 -0.810063 -1.081480 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1410284 1.0294613 0.9910349 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 223 primitive gaussians, 104 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 286.4124467087 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 12. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -3.535868 -0.502641 -0.030954 2 C 2 1.9255 1.100 -2.248269 0.152824 0.367950 3 C 3 1.9255 1.100 -1.204174 0.358247 -0.445594 4 C 4 1.9255 1.100 0.033568 1.049562 -0.018790 5 H 5 1.4430 1.100 -0.016172 1.445767 0.993916 6 Br 6 2.0945 1.100 1.612396 -0.231334 0.026741 7 H 7 1.4430 1.100 0.375236 1.812230 -0.716977 8 H 8 1.4430 1.100 -1.244720 0.027816 -1.482823 9 H 9 1.4430 1.100 -2.178386 0.487080 1.404404 10 H 10 1.4430 1.100 -3.728657 -1.389388 0.587549 11 H 11 1.4430 1.100 -4.385589 0.175294 0.123803 12 H 12 1.4430 1.100 -3.527118 -0.810063 -1.081480 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 104 RedAO= T EigKep= 7.54D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-13362/556431/Gau-24040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=26078896. 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. Inv3: Mode=1 IEnd= 4348848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1180. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 727 407. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1180. Iteration 1 A^-1*A deviation from orthogonality is 7.33D-13 for 667 602. Error on total polarization charges = 0.00897 SCF Done: E(RB3LYP) = -2728.33576369 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0064 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 104 NOA= 33 NOB= 33 NVA= 71 NVB= 71 **** Warning!!: The largest alpha MO coefficient is 0.19667766D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=26048753. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 6.01D-15 2.56D-09 XBig12= 9.80D+01 7.65D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 6.01D-15 2.56D-09 XBig12= 8.25D+00 5.60D-01. 36 vectors produced by pass 2 Test12= 6.01D-15 2.56D-09 XBig12= 1.68D-01 7.75D-02. 36 vectors produced by pass 3 Test12= 6.01D-15 2.56D-09 XBig12= 7.35D-04 4.64D-03. 36 vectors produced by pass 4 Test12= 6.01D-15 2.56D-09 XBig12= 1.13D-06 1.63D-04. 17 vectors produced by pass 5 Test12= 6.01D-15 2.56D-09 XBig12= 7.75D-10 3.18D-06. 3 vectors produced by pass 6 Test12= 6.01D-15 2.56D-09 XBig12= 5.21D-13 1.13D-07. 1 vectors produced by pass 7 Test12= 6.01D-15 2.56D-09 XBig12= 3.78D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 201 with 39 vectors. Isotropic polarizability for W= 0.000000 79.40 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.89380 -61.85649 -56.37707 -56.37364 -56.37356 Alpha occ. eigenvalues -- -10.24436 -10.20127 -10.19500 -10.18470 -8.56810 Alpha occ. eigenvalues -- -6.52131 -6.50970 -6.50949 -2.63705 -2.63387 Alpha occ. eigenvalues -- -2.63371 -2.62446 -2.62445 -0.82210 -0.77222 Alpha occ. eigenvalues -- -0.71002 -0.63693 -0.56003 -0.46639 -0.46157 Alpha occ. eigenvalues -- -0.41608 -0.40350 -0.38616 -0.36962 -0.35690 Alpha occ. eigenvalues -- -0.27952 -0.27434 -0.25267 Alpha virt. eigenvalues -- -0.02994 0.04386 0.11273 0.11873 0.12557 Alpha virt. eigenvalues -- 0.16772 0.17336 0.17520 0.18174 0.23444 Alpha virt. eigenvalues -- 0.27129 0.30550 0.40084 0.43154 0.44645 Alpha virt. eigenvalues -- 0.46620 0.47173 0.47257 0.49534 0.50496 Alpha virt. eigenvalues -- 0.52903 0.54212 0.55443 0.56452 0.60542 Alpha virt. eigenvalues -- 0.64684 0.65541 0.72495 0.73588 0.76884 Alpha virt. eigenvalues -- 0.77298 0.83224 0.86844 0.87667 0.89007 Alpha virt. eigenvalues -- 0.89693 0.92403 0.95503 0.97385 1.07883 Alpha virt. eigenvalues -- 1.17405 1.26486 1.27838 1.36949 1.43015 Alpha virt. eigenvalues -- 1.47147 1.56814 1.64020 1.73997 1.79194 Alpha virt. eigenvalues -- 1.85728 1.90524 1.93997 2.02312 2.06308 Alpha virt. eigenvalues -- 2.18540 2.21500 2.28064 2.30021 2.34734 Alpha virt. eigenvalues -- 2.42358 2.45889 2.65293 2.82245 2.92701 Alpha virt. eigenvalues -- 4.10487 4.17953 4.29995 4.43455 8.61645 Alpha virt. eigenvalues -- 72.75195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.095500 0.372815 -0.030009 0.005291 0.000100 -0.000207 2 C 0.372815 4.824770 0.685071 -0.025894 -0.004002 -0.001919 3 C -0.030009 0.685071 4.867100 0.369630 -0.037540 -0.049900 4 C 0.005291 -0.025894 0.369630 5.101646 0.367539 0.216033 5 H 0.000100 -0.004002 -0.037540 0.367539 0.518824 -0.033755 6 Br -0.000207 -0.001919 -0.049900 0.216033 -0.033755 35.129244 7 H -0.000171 0.001376 -0.029461 0.366053 -0.029988 -0.043384 8 H -0.009550 -0.040827 0.368854 -0.053758 0.004423 0.002229 9 H -0.050908 0.368906 -0.047361 -0.010790 0.006531 0.000298 10 H 0.368178 -0.029369 -0.000426 -0.000128 -0.000001 0.000037 11 H 0.368749 -0.029055 -0.000716 -0.000208 -0.000003 -0.000006 12 H 0.376881 -0.036854 -0.004944 0.000136 0.000016 -0.000001 7 8 9 10 11 12 1 C -0.000171 -0.009550 -0.050908 0.368178 0.368749 0.376881 2 C 0.001376 -0.040827 0.368906 -0.029369 -0.029055 -0.036854 3 C -0.029461 0.368854 -0.047361 -0.000426 -0.000716 -0.004944 4 C 0.366053 -0.053758 -0.010790 -0.000128 -0.000208 0.000136 5 H -0.029988 0.004423 0.006531 -0.000001 -0.000003 0.000016 6 Br -0.043384 0.002229 0.000298 0.000037 -0.000006 -0.000001 7 H 0.525847 -0.002499 0.000159 -0.000002 0.000013 0.000001 8 H -0.002499 0.568129 0.005953 0.000149 0.000116 0.006089 9 H 0.000159 0.005953 0.575150 -0.000863 -0.000797 0.004322 10 H -0.000002 0.000149 -0.000863 0.551494 -0.032781 -0.026950 11 H 0.000013 0.000116 -0.000797 -0.032781 0.551508 -0.027144 12 H 0.000001 0.006089 0.004322 -0.026950 -0.027144 0.543235 Mulliken charges: 1 1 C -0.496670 2 C -0.085017 3 C -0.090298 4 C -0.335548 5 H 0.207854 6 Br -0.218670 7 H 0.212056 8 H 0.150692 9 H 0.149399 10 H 0.170663 11 H 0.170325 12 H 0.165215 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009532 2 C 0.064382 3 C 0.060394 4 C 0.084362 6 Br -0.218670 APT charges: 1 1 C 0.049238 2 C 0.176744 3 C -0.229751 4 C 0.702574 5 H -0.031895 6 Br -0.543637 7 H -0.057570 8 H 0.016150 9 H -0.008086 10 H -0.030452 11 H -0.025647 12 H -0.017668 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024530 2 C 0.168658 3 C -0.213601 4 C 0.613109 6 Br -0.543637 Electronic spatial extent (au): = 1113.3145 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1767 Y= 1.4376 Z= 0.0963 Tot= 3.4882 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8763 YY= -42.3918 ZZ= -42.1807 XY= 1.0056 XZ= -0.9128 YZ= 0.4529 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2733 YY= -0.2422 ZZ= -0.0311 XY= 1.0056 XZ= -0.9128 YZ= 0.4529 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.6339 YYY= -4.3406 ZZZ= 0.6706 XYY= 18.3180 XXY= -7.4869 XXZ= 3.0862 XZZ= 12.4736 YZZ= -0.7512 YYZ= 0.6709 XYZ= -1.3243 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1078.0219 YYYY= -128.3887 ZZZZ= -83.1797 XXXY= -13.9424 XXXZ= -8.2212 YYYX= -7.1456 YYYZ= -1.9395 ZZZX= 1.5536 ZZZY= 2.1822 XXYY= -209.9883 XXZZ= -202.0003 YYZZ= -34.2816 XXYZ= 1.0066 YYXZ= -2.4837 ZZXY= -1.7766 N-N= 2.864124467087D+02 E-N=-7.069221590110D+03 KE= 2.711071926204D+03 Exact polarizability: 117.121 -0.531 57.679 -9.571 1.274 63.395 Approx polarizability: 128.024 -4.380 69.010 -14.119 0.183 75.308 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -7.8828 -4.9212 0.0116 0.0172 0.0180 5.9789 Low frequencies --- 82.7902 146.9441 212.6597 Diagonal vibrational polarizability: 26.6952219 4.0873312 1.5443838 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 -- 82.7814 146.9434 212.6595 Red. masses -- 3.1939 1.6977 1.4000 Frc consts -- 0.0129 0.0216 0.0373 IR Inten -- 0.4950 4.4225 1.8733 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.12 0.05 -0.10 0.09 0.04 0.01 -0.05 -0.02 2 6 0.14 -0.03 -0.00 0.01 -0.11 -0.01 -0.09 0.14 -0.02 3 6 0.03 0.20 -0.09 -0.06 -0.02 -0.08 0.00 -0.03 0.05 4 6 0.06 0.14 -0.09 -0.04 -0.06 -0.08 0.00 -0.01 0.01 5 1 0.07 0.17 -0.10 -0.05 -0.04 -0.08 0.02 0.03 0.00 6 35 -0.07 -0.03 0.02 0.03 0.01 0.02 0.01 -0.01 -0.01 7 1 0.15 0.08 -0.11 -0.03 -0.06 -0.08 -0.01 -0.03 -0.02 8 1 -0.06 0.36 -0.14 -0.17 0.16 -0.13 0.08 -0.22 0.11 9 1 0.24 -0.20 0.05 0.16 -0.29 0.04 -0.19 0.32 -0.07 10 1 0.41 -0.30 -0.12 0.01 -0.14 -0.26 0.38 -0.32 -0.29 11 1 0.10 -0.29 0.35 -0.03 0.07 0.51 -0.16 -0.35 0.38 12 1 0.05 0.12 -0.02 -0.36 0.50 -0.08 -0.09 0.31 -0.12 4 5 6 A A A Frequencies -- 276.2583 292.2778 487.7699 Red. masses -- 2.4536 3.6172 2.7290 Frc consts -- 0.1103 0.1821 0.3825 IR Inten -- 5.7747 13.6085 4.0051 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 -0.13 -0.07 -0.10 -0.06 -0.18 -0.05 0.02 2 6 0.05 -0.08 0.17 -0.16 0.03 0.11 -0.04 -0.12 -0.12 3 6 0.04 -0.10 0.17 -0.21 0.22 0.07 0.13 0.01 0.09 4 6 0.05 0.02 -0.11 -0.06 0.09 -0.11 0.08 0.24 0.03 5 1 0.17 0.31 -0.21 0.13 0.25 -0.17 0.19 0.44 -0.04 6 35 -0.03 0.01 -0.00 0.08 -0.04 0.01 0.01 -0.02 -0.01 7 1 -0.07 -0.16 -0.37 0.01 -0.10 -0.28 0.06 0.05 -0.18 8 1 -0.04 -0.18 0.20 -0.38 0.37 0.03 0.39 -0.09 0.11 9 1 -0.05 -0.10 0.18 -0.19 -0.17 0.17 -0.20 -0.01 -0.14 10 1 -0.14 -0.06 -0.39 -0.10 -0.05 -0.01 -0.20 0.01 0.10 11 1 0.10 0.11 -0.14 -0.16 -0.16 -0.32 -0.02 0.10 0.21 12 1 0.23 0.32 -0.21 0.18 -0.21 -0.03 -0.48 -0.08 0.03 7 8 9 A A A Frequencies -- 552.2601 799.1723 863.0643 Red. masses -- 4.1476 1.4409 1.6828 Frc consts -- 0.7453 0.5422 0.7385 IR Inten -- 119.5096 12.5764 3.5618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.06 -0.00 -0.03 -0.05 0.01 -0.09 -0.01 -0.00 2 6 -0.07 0.03 -0.05 0.03 -0.07 0.07 -0.01 0.07 0.04 3 6 0.02 0.09 0.06 -0.06 0.10 -0.05 0.06 -0.12 0.01 4 6 0.38 -0.29 -0.03 0.08 0.00 -0.06 0.07 0.11 -0.11 5 1 0.46 -0.08 -0.10 0.01 -0.34 0.07 0.02 -0.45 0.11 6 35 -0.04 0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 7 1 0.25 -0.31 -0.12 0.16 0.26 0.25 -0.12 0.56 0.27 8 1 -0.10 0.34 -0.02 0.05 -0.46 0.12 -0.23 0.19 -0.08 9 1 -0.05 -0.26 0.05 -0.18 0.47 -0.09 0.16 -0.23 0.13 10 1 0.03 -0.01 0.12 -0.33 -0.10 -0.16 0.03 -0.06 -0.04 11 1 -0.18 -0.14 -0.01 0.12 0.15 -0.01 -0.26 -0.19 -0.14 12 1 -0.17 -0.20 0.04 -0.00 0.14 -0.05 0.09 -0.05 0.01 10 11 12 A A A Frequencies -- 942.7532 1006.4904 1077.5447 Red. masses -- 1.4288 1.0820 1.5597 Frc consts -- 0.7482 0.6458 1.0670 IR Inten -- 23.9296 42.8743 1.1134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.03 0.06 -0.00 -0.04 0.02 -0.07 0.13 -0.03 2 6 0.04 0.04 0.04 0.02 -0.01 0.00 0.07 -0.14 0.04 3 6 0.01 -0.01 -0.09 0.04 -0.05 0.01 0.00 0.04 -0.00 4 6 0.02 0.01 0.08 -0.01 -0.00 0.01 -0.02 -0.01 -0.01 5 1 -0.10 0.32 -0.04 0.08 0.01 0.01 0.08 -0.05 0.01 6 35 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 1 0.18 -0.21 -0.08 -0.07 -0.05 -0.06 -0.10 0.00 -0.03 8 1 0.17 -0.07 -0.08 -0.21 0.65 -0.20 0.08 0.01 0.01 9 1 0.42 0.04 0.02 -0.16 0.58 -0.18 -0.11 0.37 -0.12 10 1 -0.23 -0.22 -0.27 -0.20 -0.08 -0.10 0.54 0.07 0.09 11 1 -0.29 -0.17 -0.30 0.09 0.09 -0.01 -0.46 -0.38 -0.05 12 1 0.38 0.15 0.00 0.04 0.07 -0.01 0.14 -0.26 0.08 13 14 15 A A A Frequencies -- 1101.7907 1106.5529 1202.1813 Red. masses -- 1.6144 2.2087 1.6118 Frc consts -- 1.1547 1.5935 1.3725 IR Inten -- 1.8693 8.3208 10.0822 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.03 0.10 0.08 0.12 -0.01 -0.03 -0.09 2 6 -0.04 -0.04 0.04 -0.16 -0.10 -0.12 0.06 0.05 0.08 3 6 -0.08 -0.11 -0.07 -0.12 -0.05 -0.02 -0.10 -0.05 -0.10 4 6 0.11 0.08 0.07 0.08 0.06 0.03 0.04 0.03 0.09 5 1 -0.34 0.30 -0.03 0.57 -0.02 0.08 0.61 0.13 0.08 6 35 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 1 0.58 -0.05 0.16 -0.26 0.15 -0.05 -0.44 0.06 -0.13 8 1 -0.49 -0.03 -0.08 0.16 -0.01 -0.06 -0.11 -0.13 -0.07 9 1 -0.25 0.03 0.03 0.00 -0.08 -0.14 0.28 0.13 0.03 10 1 0.17 0.09 0.09 0.06 -0.06 -0.10 0.00 0.10 0.10 11 1 0.01 -0.02 0.09 0.03 0.03 -0.13 0.06 0.00 0.13 12 1 -0.05 -0.09 0.01 0.56 0.26 0.07 -0.37 -0.16 -0.06 16 17 18 A A A Frequencies -- 1231.1170 1341.5874 1354.3698 Red. masses -- 1.1482 1.2870 1.2677 Frc consts -- 1.0254 1.3648 1.3701 IR Inten -- 122.1446 0.3347 1.8426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.06 2 6 -0.01 0.01 0.02 -0.04 0.02 0.11 -0.07 -0.03 0.01 3 6 0.01 -0.03 0.00 -0.02 -0.03 -0.09 -0.07 -0.02 0.08 4 6 -0.09 0.03 -0.02 0.02 -0.01 -0.02 0.03 -0.00 -0.04 5 1 0.56 -0.31 0.13 -0.09 0.04 -0.04 -0.26 0.04 -0.06 6 35 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 1 0.68 -0.28 0.04 -0.04 0.07 0.02 0.14 0.11 0.13 8 1 0.12 0.04 -0.03 0.76 0.28 -0.23 0.35 0.19 -0.00 9 1 0.06 -0.02 0.02 -0.43 -0.12 0.19 0.73 0.27 -0.14 10 1 0.02 0.02 0.03 -0.04 0.06 0.06 0.09 0.11 0.12 11 1 -0.00 -0.01 0.02 0.01 -0.03 0.08 0.10 0.05 0.15 12 1 -0.03 -0.02 -0.01 -0.03 -0.01 -0.00 -0.04 -0.04 -0.04 19 20 21 A A A Frequencies -- 1433.9523 1496.5608 1499.3685 Red. masses -- 1.2579 1.0453 1.1219 Frc consts -- 1.5239 1.3794 1.4860 IR Inten -- 2.2080 10.3914 3.3394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.06 -0.03 0.02 -0.05 0.01 -0.00 0.00 0.03 2 6 0.02 0.01 0.02 0.00 -0.02 0.01 0.02 0.00 -0.01 3 6 0.01 0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.01 4 6 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.05 -0.07 -0.03 5 1 0.03 0.01 0.00 -0.02 -0.03 0.01 0.29 0.53 -0.23 6 35 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 -0.03 -0.00 -0.01 -0.01 -0.02 -0.03 0.12 0.38 0.52 8 1 -0.02 -0.02 -0.01 -0.01 0.01 -0.00 0.01 0.03 0.01 9 1 -0.07 -0.02 0.04 -0.01 0.04 -0.01 -0.05 -0.01 -0.00 10 1 0.55 -0.00 0.24 0.08 0.26 0.45 0.14 -0.11 -0.10 11 1 0.35 0.48 0.09 -0.17 -0.17 -0.39 0.02 0.08 -0.25 12 1 0.46 0.17 -0.08 -0.23 0.65 -0.20 -0.17 0.01 0.01 22 23 24 A A A Frequencies -- 1508.2904 1735.8848 3036.3049 Red. masses -- 1.0706 5.4367 1.0375 Frc consts -- 1.4350 9.6522 5.6356 IR Inten -- 20.7102 45.7897 34.8763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.05 -0.06 -0.02 0.01 -0.05 -0.02 0.00 2 6 -0.00 -0.00 -0.01 0.39 0.10 -0.20 0.00 -0.00 -0.00 3 6 0.04 0.01 -0.01 -0.37 -0.10 0.20 0.00 0.00 0.00 4 6 -0.03 -0.03 -0.01 0.04 0.03 -0.02 -0.00 -0.00 0.00 5 1 0.14 0.20 -0.08 -0.14 -0.06 0.02 0.00 0.00 0.00 6 35 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 1 0.02 0.13 0.18 0.16 0.02 0.03 0.00 0.00 -0.00 8 1 -0.10 -0.04 0.01 0.38 0.22 0.12 -0.00 -0.00 -0.01 9 1 -0.03 -0.02 -0.01 -0.42 -0.21 -0.10 -0.00 0.01 0.02 10 1 -0.38 0.29 0.28 -0.18 0.02 0.03 0.10 0.53 -0.37 11 1 -0.12 -0.27 0.52 -0.13 -0.13 0.06 0.47 -0.40 -0.09 12 1 0.43 0.11 -0.06 0.19 0.07 -0.02 -0.01 0.12 0.41 25 26 27 A A A Frequencies -- 3083.7961 3123.4023 3133.2499 Red. masses -- 1.0998 1.0994 1.0573 Frc consts -- 6.1624 6.3195 6.1157 IR Inten -- 27.0212 14.6334 11.3936 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 -0.02 0.02 -0.02 -0.08 -0.00 0.00 0.01 2 6 -0.00 0.00 -0.00 0.00 0.01 0.02 0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.06 -0.01 5 1 -0.00 -0.00 -0.00 -0.00 0.02 0.05 -0.03 0.22 0.62 6 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 1 -0.00 -0.00 0.00 0.01 0.03 -0.03 0.24 0.51 -0.49 8 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 0.00 -0.00 -0.00 -0.02 -0.09 -0.28 -0.00 -0.01 -0.04 10 1 -0.13 -0.55 0.40 -0.04 -0.23 0.14 0.00 0.02 -0.01 11 1 0.56 -0.44 -0.11 -0.22 0.18 0.02 0.02 -0.02 -0.00 12 1 -0.01 0.02 0.01 -0.01 0.24 0.83 0.00 -0.02 -0.07 28 29 30 A A A Frequencies -- 3148.6540 3167.2399 3206.3035 Red. masses -- 1.0911 1.0894 1.1124 Frc consts -- 6.3735 6.4385 6.7379 IR Inten -- 35.9623 22.1037 7.6151 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.02 -0.08 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 3 6 -0.00 0.00 0.01 -0.00 -0.02 -0.08 0.00 -0.00 -0.02 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.02 0.02 -0.09 5 1 0.00 0.02 0.05 0.01 -0.04 -0.12 -0.02 0.26 0.69 6 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 7 1 0.02 0.03 -0.03 0.04 0.09 -0.08 -0.21 -0.45 0.41 8 1 -0.01 -0.04 -0.13 0.04 0.29 0.92 0.01 0.05 0.17 9 1 0.06 0.29 0.89 0.01 0.04 0.12 -0.00 0.01 0.02 10 1 -0.02 -0.08 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 -0.08 0.06 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 12 1 -0.00 0.07 0.24 0.00 0.01 0.04 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 133.97311 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 148.648133 1753.092880 1821.067163 X 0.999785 0.020714 -0.000595 Y -0.020664 0.998704 0.046506 Z 0.001557 -0.046484 0.998918 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.58268 0.04941 0.04756 Rotational constants (GHZ): 12.14103 1.02946 0.99103 Zero-point vibrational energy 261088.5 (Joules/Mol) 62.40164 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 119.10 211.42 305.97 397.47 420.52 (Kelvin) 701.79 794.58 1149.83 1241.76 1356.41 1448.12 1550.35 1585.23 1592.08 1729.67 1771.30 1930.25 1948.64 2063.14 2153.22 2157.26 2170.09 2497.55 4368.57 4436.89 4493.88 4508.05 4530.21 4556.95 4613.16 Zero-point correction= 0.099443 (Hartree/Particle) Thermal correction to Energy= 0.105908 Thermal correction to Enthalpy= 0.106852 Thermal correction to Gibbs Free Energy= 0.067895 Sum of electronic and zero-point Energies= -2728.236320 Sum of electronic and thermal Energies= -2728.229856 Sum of electronic and thermal Enthalpies= -2728.228912 Sum of electronic and thermal Free Energies= -2728.267869 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 66.458 21.331 81.992 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.590 Rotational 0.889 2.981 27.653 Vibrational 64.681 15.370 13.749 Vibration 1 0.600 1.961 3.824 Vibration 2 0.617 1.906 2.711 Vibration 3 0.644 1.822 2.021 Vibration 4 0.678 1.717 1.557 Vibration 5 0.688 1.688 1.461 Vibration 6 0.844 1.277 0.689 Vibration 7 0.908 1.135 0.540 Q Log10(Q) Ln(Q) Total Bot 0.589608D-31 -31.229436 -71.908434 Total V=0 0.324553D+15 14.511285 33.413470 Vib (Bot) 0.392277D-44 -44.406407 -102.249532 Vib (Bot) 1 0.248671D+01 0.395625 0.910960 Vib (Bot) 2 0.138112D+01 0.140230 0.322892 Vib (Bot) 3 0.932962D+00 -0.030136 -0.069391 Vib (Bot) 4 0.697315D+00 -0.156571 -0.360518 Vib (Bot) 5 0.653470D+00 -0.184774 -0.425458 Vib (Bot) 6 0.340587D+00 -0.467772 -1.077085 Vib (Bot) 7 0.283547D+00 -0.547375 -1.260378 Vib (V=0) 0.215931D+02 1.334314 3.072372 Vib (V=0) 1 0.303648D+01 0.482370 1.110698 Vib (V=0) 2 0.196884D+01 0.294210 0.677443 Vib (V=0) 3 0.155850D+01 0.192706 0.443722 Vib (V=0) 4 0.135805D+01 0.132915 0.306049 Vib (V=0) 5 0.132281D+01 0.121499 0.279761 Vib (V=0) 6 0.110498D+01 0.043354 0.099826 Vib (V=0) 7 0.107480D+01 0.031329 0.072138 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.609509D+08 7.784980 17.925580 Rotational 0.246599D+06 5.391991 12.415518 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004052 -0.000000758 0.000001465 2 6 -0.000019117 -0.000011480 -0.000010398 3 6 0.000012444 -0.000019049 0.000066459 4 6 -0.000009312 0.000056556 -0.000085932 5 1 -0.000002595 -0.000018027 0.000014419 6 35 -0.000002589 -0.000014971 0.000008780 7 1 0.000009610 -0.000017640 0.000010941 8 1 0.000002618 -0.000000530 -0.000005023 9 1 0.000005156 0.000005221 -0.000000449 10 1 -0.000001235 0.000009806 0.000000195 11 1 0.000002340 0.000008845 -0.000002032 12 1 -0.000001373 0.000002027 0.000001574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085932 RMS 0.000022286 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050001 RMS 0.000010327 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 --- 0.00229 0.00353 0.01677 0.02137 0.03021 Eigenvalues --- 0.04362 0.05782 0.05923 0.06686 0.10667 Eigenvalues --- 0.11188 0.12037 0.12650 0.13306 0.14241 Eigenvalues --- 0.14660 0.15902 0.16678 0.17938 0.18750 Eigenvalues --- 0.31980 0.33129 0.33385 0.33968 0.34761 Eigenvalues --- 0.35168 0.35427 0.35635 0.35932 0.62174 Angle between quadratic step and forces= 65.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044391 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83249 -0.00000 0.00000 -0.00002 -0.00002 2.83248 R2 2.07529 -0.00000 0.00000 -0.00002 -0.00002 2.07527 R3 2.07489 0.00001 0.00000 0.00003 0.00003 2.07492 R4 2.06853 -0.00000 0.00000 -0.00001 -0.00001 2.06852 R5 2.53124 0.00002 0.00000 0.00005 0.00005 2.53128 R6 2.06218 -0.00000 0.00000 -0.00001 -0.00001 2.06217 R7 2.79787 -0.00005 0.00000 -0.00024 -0.00024 2.79763 R8 2.05856 0.00000 0.00000 0.00001 0.00001 2.05857 R9 2.05714 0.00000 0.00000 -0.00001 -0.00001 2.05713 R10 3.84292 0.00001 0.00000 0.00043 0.00043 3.84334 R11 2.05786 0.00000 0.00000 0.00000 0.00000 2.05786 A1 1.93266 0.00000 0.00000 0.00006 0.00006 1.93272 A2 1.93616 -0.00000 0.00000 -0.00006 -0.00006 1.93610 A3 1.95127 -0.00000 0.00000 -0.00000 -0.00000 1.95127 A4 1.85805 -0.00000 0.00000 -0.00002 -0.00002 1.85802 A5 1.89140 0.00000 0.00000 0.00006 0.00006 1.89146 A6 1.89111 -0.00000 0.00000 -0.00003 -0.00003 1.89108 A7 2.18344 0.00000 0.00000 0.00000 0.00000 2.18344 A8 2.02832 0.00000 0.00000 0.00001 0.00001 2.02833 A9 2.07141 -0.00000 0.00000 -0.00002 -0.00002 2.07139 A10 2.15096 -0.00000 0.00000 -0.00002 -0.00002 2.15094 A11 2.09760 -0.00000 0.00000 -0.00004 -0.00004 2.09756 A12 2.03446 0.00001 0.00000 0.00006 0.00006 2.03452 A13 1.98223 0.00002 0.00000 0.00023 0.00023 1.98246 A14 1.94056 -0.00000 0.00000 -0.00004 -0.00004 1.94052 A15 1.98721 0.00001 0.00000 0.00015 0.00015 1.98736 A16 1.81718 -0.00002 0.00000 -0.00028 -0.00028 1.81690 A17 1.93465 -0.00000 0.00000 0.00014 0.00014 1.93479 A18 1.78431 -0.00001 0.00000 -0.00029 -0.00029 1.78402 D1 2.11962 0.00001 0.00000 0.00108 0.00108 2.12070 D2 -1.02893 -0.00000 0.00000 0.00070 0.00070 -1.02823 D3 -2.10445 0.00001 0.00000 0.00105 0.00105 -2.10340 D4 1.03018 -0.00000 0.00000 0.00067 0.00067 1.03085 D5 0.00861 0.00000 0.00000 0.00097 0.00097 0.00958 D6 -3.13994 -0.00000 0.00000 0.00059 0.00059 -3.13935 D7 3.10646 -0.00001 0.00000 -0.00051 -0.00051 3.10595 D8 -0.01507 -0.00000 0.00000 -0.00022 -0.00022 -0.01529 D9 -0.02801 -0.00000 0.00000 -0.00012 -0.00012 -0.02813 D10 3.13364 0.00000 0.00000 0.00017 0.00017 3.13381 D11 -0.08129 0.00001 0.00000 0.00045 0.00045 -0.08084 D12 1.96133 0.00000 0.00000 0.00021 0.00021 1.96154 D13 -2.31771 -0.00001 0.00000 -0.00009 -0.00009 -2.31780 D14 3.04092 0.00001 0.00000 0.00017 0.00017 3.04109 D15 -1.19965 -0.00000 0.00000 -0.00007 -0.00007 -1.19972 D16 0.80450 -0.00001 0.00000 -0.00037 -0.00037 0.80413 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001371 0.001800 YES RMS Displacement 0.000444 0.001200 YES Predicted change in Energy=-3.394818D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4989 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0982 -DE/DX = 0.0 ! ! R3 R(1,11) 1.098 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3395 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4806 -DE/DX = -0.0001 ! ! R8 R(3,8) 1.0893 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0886 -DE/DX = 0.0 ! ! R10 R(4,6) 2.0336 -DE/DX = 0.0 ! ! R11 R(4,7) 1.089 -DE/DX = 0.0 ! ! A1 A(2,1,10) 110.7334 -DE/DX = 0.0 ! ! A2 A(2,1,11) 110.9335 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.7996 -DE/DX = 0.0 ! ! A4 A(10,1,11) 106.4582 -DE/DX = 0.0 ! ! A5 A(10,1,12) 108.3694 -DE/DX = 0.0 ! ! A6 A(11,1,12) 108.3525 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.1017 -DE/DX = 0.0 ! ! A8 A(1,2,9) 116.214 -DE/DX = 0.0 ! ! A9 A(3,2,9) 118.6832 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.2411 -DE/DX = 0.0 ! ! A11 A(2,3,8) 120.1836 -DE/DX = 0.0 ! ! A12 A(4,3,8) 116.5659 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.5732 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.1859 -DE/DX = 0.0 ! ! A15 A(3,4,7) 113.8589 -DE/DX = 0.0 ! ! A16 A(5,4,6) 104.1165 -DE/DX = 0.0 ! ! A17 A(5,4,7) 110.8476 -DE/DX = 0.0 ! ! A18 A(6,4,7) 102.2336 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 121.4452 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) -58.9535 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -120.5761 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) 59.0252 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 0.4933 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) -179.9054 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.9871 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -0.8636 -DE/DX = 0.0 ! ! D9 D(9,2,3,4) -1.6051 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 179.5441 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -4.6574 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 112.376 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) -132.7947 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 174.2319 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) -68.7347 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) 46.0946 -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 0.137235D+01 0.348817D+01 0.116353D+02 x -0.249672D+00 -0.634602D+00 -0.211681D+01 y 0.104529D+01 0.265687D+01 0.886236D+01 z -0.853450D+00 -0.216925D+01 -0.723585D+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 0.793983D+02 0.117656D+02 0.130910D+02 aniso 0.592185D+02 0.877527D+01 0.976380D+01 xx 0.696168D+02 0.103162D+02 0.114783D+02 yx -0.106821D+02 -0.158293D+01 -0.176125D+01 yy 0.689416D+02 0.102161D+02 0.113669D+02 zx 0.170677D+02 0.252917D+01 0.281409D+01 zy -0.213595D+02 -0.316515D+01 -0.352170D+01 zz 0.996364D+02 0.147646D+02 0.164278D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.05823776 -0.02958269 0.09544186 6 -0.52425056 -2.23087609 -1.58920097 6 1.07700761 -3.24229099 -3.26853536 6 0.44750510 -5.47132350 -4.83799813 1 -1.38037692 -6.30248799 -4.39098803 35 0.16190370 -4.52003516 -8.55034197 1 1.91849682 -6.91009328 -4.86845723 1 2.96096609 -2.44858213 -3.51021745 1 -2.40510215 -3.05386369 -1.39506866 1 -1.28249274 1.52045919 -0.23110998 1 -0.12718945 -0.55600400 2.09385753 1 1.97318378 0.68883876 -0.21385419 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.137235D+01 0.348817D+01 0.116353D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.137235D+01 0.348817D+01 0.116353D+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 0.793983D+02 0.117656D+02 0.130910D+02 aniso 0.592185D+02 0.877527D+01 0.976380D+01 xx 0.633979D+02 0.939460D+01 0.104529D+02 yx -0.257945D+01 -0.382235D+00 -0.425294D+00 yy 0.669042D+02 0.991418D+01 0.110310D+02 zx -0.101898D+02 -0.150997D+01 -0.168007D+01 zy 0.211290D+02 0.313099D+01 0.348370D+01 zz 0.107893D+03 0.159881D+02 0.177891D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C4H7Br1\BESSELMAN\26-Dec-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C4H7Br E 1-bromo-2-butene in acetonitrile\\0,1\C,0.0223381981,0.0 511570122,-0.0250919219\C,-0.017899777,0.0939973575,1.4726451472\C,1.0 195604594,-0.1667164449,2.2788025807\C,0.945116763,-0.0701486315,3.754 3419437\H,-0.007873477,0.3098853517,4.1182236595\Br,1.1114561359,-1.90 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0885,0.00000203,0.00000137,-0.00000203,-0.00000157\\\@ The archive entry for this job was punched. A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Job cpu time: 0 days 0 hours 8 minutes 5.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 41.1 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 26 11:38:35 2020.