Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/126973/Gau-74380.inp" -scrdir="/scratch/webmo-1704971/126973/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 74381. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 3-Apr-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------ C4H5NBr(+1) 3-position bromonium arenium pyrrole ------------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 4 B6 5 A5 1 D4 0 H 3 B7 2 A6 1 D5 0 H 2 B8 3 A7 4 D6 0 H 1 B9 2 A8 3 D7 0 Br 1 B10 2 A9 3 D8 0 Variables: B1 1.46836 B2 1.27425 B3 1.43988 B4 1.48327 B5 1.07862 B6 1.07689 B7 1.50298 B8 1.08368 B9 1.08605 B10 2.01999 A1 111.44652 A2 108.54738 A3 102.25173 A4 125.38308 A5 136.24832 A6 116.17513 A7 118.79905 A8 118.9692 A9 93.36605 D1 -2.87891 D2 2.7409 D3 178.71905 D4 -179.14667 D5 123.87106 D6 177.93073 D7 138.20359 D8 -110.90231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4684 estimate D2E/DX2 ! ! R2 R(1,5) 1.4833 estimate D2E/DX2 ! ! R3 R(1,10) 1.086 estimate D2E/DX2 ! ! R4 R(1,11) 2.02 estimate D2E/DX2 ! ! R5 R(2,3) 1.2742 estimate D2E/DX2 ! ! R6 R(2,9) 1.0837 estimate D2E/DX2 ! ! R7 R(3,4) 1.4399 estimate D2E/DX2 ! ! R8 R(3,8) 1.503 estimate D2E/DX2 ! ! R9 R(4,5) 1.3253 estimate D2E/DX2 ! ! R10 R(4,7) 1.0769 estimate D2E/DX2 ! ! R11 R(5,6) 1.0786 estimate D2E/DX2 ! ! A1 A(2,1,5) 102.2517 estimate D2E/DX2 ! ! A2 A(2,1,10) 118.9692 estimate D2E/DX2 ! ! A3 A(2,1,11) 93.3661 estimate D2E/DX2 ! ! A4 A(5,1,10) 120.4394 estimate D2E/DX2 ! ! A5 A(5,1,11) 112.2575 estimate D2E/DX2 ! ! A6 A(10,1,11) 106.4419 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.4465 estimate D2E/DX2 ! ! A8 A(1,2,9) 129.7484 estimate D2E/DX2 ! ! A9 A(3,2,9) 118.7991 estimate D2E/DX2 ! ! A10 A(2,3,4) 108.5474 estimate D2E/DX2 ! ! A11 A(2,3,8) 116.1751 estimate D2E/DX2 ! ! A12 A(4,3,8) 111.6393 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.9455 estimate D2E/DX2 ! ! A14 A(3,4,7) 113.8009 estimate D2E/DX2 ! ! A15 A(5,4,7) 136.2483 estimate D2E/DX2 ! ! A16 A(1,5,4) 107.7299 estimate D2E/DX2 ! ! A17 A(1,5,6) 125.3831 estimate D2E/DX2 ! ! A18 A(4,5,6) 126.8867 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 2.7409 estimate D2E/DX2 ! ! D2 D(5,1,2,9) -178.1819 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 138.2036 estimate D2E/DX2 ! ! D4 D(10,1,2,9) -42.7192 estimate D2E/DX2 ! ! D5 D(11,1,2,3) -110.9023 estimate D2E/DX2 ! ! D6 D(11,1,2,9) 68.1749 estimate D2E/DX2 ! ! D7 D(2,1,5,4) -1.4732 estimate D2E/DX2 ! ! D8 D(2,1,5,6) 178.7191 estimate D2E/DX2 ! ! D9 D(10,1,5,4) -136.0985 estimate D2E/DX2 ! ! D10 D(10,1,5,6) 44.0938 estimate D2E/DX2 ! ! D11 D(11,1,5,4) 97.3736 estimate D2E/DX2 ! ! D12 D(11,1,5,6) -82.4341 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -2.8789 estimate D2E/DX2 ! ! D14 D(1,2,3,8) 123.8711 estimate D2E/DX2 ! ! D15 D(9,2,3,4) 177.9307 estimate D2E/DX2 ! ! D16 D(9,2,3,8) -55.3193 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 1.873 estimate D2E/DX2 ! ! D18 D(2,3,4,7) -178.8242 estimate D2E/DX2 ! ! D19 D(8,3,4,5) -127.4481 estimate D2E/DX2 ! ! D20 D(8,3,4,7) 51.8546 estimate D2E/DX2 ! ! D21 D(3,4,5,1) -0.0692 estimate D2E/DX2 ! ! D22 D(3,4,5,6) 179.7348 estimate D2E/DX2 ! ! D23 D(7,4,5,1) -179.1467 estimate D2E/DX2 ! ! D24 D(7,4,5,6) 0.6573 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= 63 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 1.468360 3 7 0 1.186019 0.000000 1.934266 4 6 0 2.110807 -0.068562 0.832761 5 6 0 1.447835 -0.069314 -0.314762 6 1 0 1.870182 -0.109215 -1.306452 7 1 0 3.144401 -0.093710 1.134005 8 1 0 1.528239 1.119945 2.876377 9 1 0 -0.833092 0.013419 2.161284 10 1 0 -0.708364 -0.633270 -0.526017 11 35 0 -0.719439 1.883797 -0.118603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468360 0.000000 3 N 2.268926 1.274249 0.000000 4 C 2.270176 2.205492 1.439878 0.000000 5 C 1.483275 2.297945 2.265277 1.325270 0.000000 6 H 2.283927 3.347997 3.313950 2.153087 1.078619 7 H 3.343950 3.163515 2.117654 1.076892 2.231111 8 H 3.444319 2.360573 1.502985 2.434810 3.406489 9 H 2.316328 1.083682 2.031878 3.230826 3.367533 10 H 1.086050 2.209151 3.169023 3.180078 2.238720 11 Br 2.019988 2.566074 3.375461 3.567506 2.924072 6 7 8 9 10 6 H 0.000000 7 H 2.753126 0.000000 8 H 4.373078 2.668482 0.000000 9 H 4.398628 4.109407 2.704005 0.000000 10 H 2.744560 4.229727 4.433107 2.766831 0.000000 11 Br 3.476955 4.517612 3.821706 2.951122 2.549850 11 11 Br 0.000000 Stoichiometry C4H5BrN(1+) Framework group C1[X(C4H5BrN)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.332100 0.383873 0.859757 2 6 0 -0.888627 -0.954587 0.625489 3 7 0 -1.890581 -0.911514 -0.160605 4 6 0 -2.158491 0.465263 -0.486115 5 6 0 -1.262651 1.249882 0.095422 6 1 0 -1.205044 2.325061 0.031454 7 1 0 -3.007299 0.601244 -1.134751 8 1 0 -1.802687 -1.765700 -1.394138 9 1 0 -0.563307 -1.916344 1.004380 10 1 0 -0.026041 0.657708 1.865165 11 35 0 1.362562 -0.011085 -0.166148 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9173953 1.5746117 1.4308859 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 232 symmetry adapted cartesian basis functions of A symmetry. There are 218 symmetry adapted basis functions of A symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 392.1883638967 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.39D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2783.99354582 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0014 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.01397 -62.66764 -56.48829 -56.48342 -56.48297 Alpha occ. eigenvalues -- -14.60944 -10.47160 -10.44936 -10.41450 -10.38627 Alpha occ. eigenvalues -- -8.88562 -6.71890 -6.70348 -6.70204 -2.82856 Alpha occ. eigenvalues -- -2.82466 -2.82350 -2.81127 -2.81125 -1.22410 Alpha occ. eigenvalues -- -1.03155 -0.98053 -0.91979 -0.80879 -0.77981 Alpha occ. eigenvalues -- -0.75588 -0.69004 -0.64775 -0.63289 -0.61294 Alpha occ. eigenvalues -- -0.58873 -0.56674 -0.49421 -0.47666 -0.45793 Alpha virt. eigenvalues -- -0.32544 -0.26928 -0.19557 -0.16364 -0.12896 Alpha virt. eigenvalues -- -0.11442 -0.10778 -0.10113 -0.09482 -0.08642 Alpha virt. eigenvalues -- -0.07283 -0.06516 -0.05221 -0.04963 -0.04370 Alpha virt. eigenvalues -- -0.03589 -0.03114 -0.01925 -0.01434 -0.00833 Alpha virt. eigenvalues -- 0.00693 0.00954 0.03166 0.03719 0.03832 Alpha virt. eigenvalues -- 0.05041 0.05404 0.07165 0.07702 0.08286 Alpha virt. eigenvalues -- 0.08687 0.10203 0.10630 0.12631 0.14138 Alpha virt. eigenvalues -- 0.16226 0.18302 0.19351 0.20293 0.21522 Alpha virt. eigenvalues -- 0.22386 0.23553 0.24137 0.28070 0.28959 Alpha virt. eigenvalues -- 0.30071 0.31052 0.32233 0.34237 0.36817 Alpha virt. eigenvalues -- 0.37716 0.39547 0.40629 0.42676 0.43425 Alpha virt. eigenvalues -- 0.44812 0.46140 0.47077 0.49271 0.51655 Alpha virt. eigenvalues -- 0.52146 0.56008 0.56136 0.58820 0.60267 Alpha virt. eigenvalues -- 0.60688 0.63040 0.65200 0.66596 0.69537 Alpha virt. eigenvalues -- 0.72795 0.73689 0.76166 0.80077 0.84645 Alpha virt. eigenvalues -- 0.89941 0.95611 0.98151 0.99209 1.01466 Alpha virt. eigenvalues -- 1.02818 1.05157 1.06631 1.07826 1.09860 Alpha virt. eigenvalues -- 1.13352 1.17293 1.18835 1.23123 1.26185 Alpha virt. eigenvalues -- 1.27131 1.31461 1.37496 1.40506 1.44657 Alpha virt. eigenvalues -- 1.48788 1.57858 1.60405 1.65164 1.66729 Alpha virt. eigenvalues -- 1.68429 1.71354 1.72392 1.75725 1.77493 Alpha virt. eigenvalues -- 1.81250 1.83890 1.89222 1.91842 1.94773 Alpha virt. eigenvalues -- 1.95472 2.05531 2.07135 2.15619 2.18344 Alpha virt. eigenvalues -- 2.25176 2.32710 2.35267 2.40193 2.53034 Alpha virt. eigenvalues -- 2.55724 2.58073 2.60850 2.64480 2.67176 Alpha virt. eigenvalues -- 2.70766 2.75960 2.79649 2.81099 2.88479 Alpha virt. eigenvalues -- 2.92290 2.98945 3.08643 3.11964 3.15699 Alpha virt. eigenvalues -- 3.17018 3.19817 3.20386 3.27579 3.30116 Alpha virt. eigenvalues -- 3.31653 3.33603 3.36525 3.38224 3.42287 Alpha virt. eigenvalues -- 3.45719 3.46747 3.48491 3.51364 3.65984 Alpha virt. eigenvalues -- 3.69448 3.72836 3.77739 3.83707 4.19058 Alpha virt. eigenvalues -- 4.21712 4.31256 4.51239 4.78937 4.84103 Alpha virt. eigenvalues -- 4.90033 5.00186 5.15109 5.36814 6.02549 Alpha virt. eigenvalues -- 6.03902 6.11533 6.12610 6.18237 6.68828 Alpha virt. eigenvalues -- 7.39671 7.40909 7.60022 23.53046 23.70445 Alpha virt. eigenvalues -- 23.78372 24.01087 35.33261 47.88136 289.59692 Alpha virt. eigenvalues -- 289.61066 289.820331020.71083 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.089628 0.194672 -0.045885 0.002549 0.278541 -0.028833 2 C 0.194672 5.067610 0.407977 -0.108585 0.008239 0.005147 3 N -0.045885 0.407977 6.327131 0.307201 -0.047995 0.007234 4 C 0.002549 -0.108585 0.307201 4.952259 0.508371 -0.031622 5 C 0.278541 0.008239 -0.047995 0.508371 4.957661 0.416452 6 H -0.028833 0.005147 0.007234 -0.031622 0.416452 0.474801 7 H -0.002116 0.015233 -0.035791 0.388391 -0.001565 -0.002097 8 H 0.008007 -0.011499 0.256027 -0.032155 0.007311 -0.000067 9 H -0.024692 0.413177 -0.032920 0.011689 0.001714 -0.000006 10 H 0.425179 -0.039527 0.010923 0.006128 -0.037038 -0.001507 11 Br 0.217593 0.022732 -0.005834 0.011261 -0.042374 -0.003370 7 8 9 10 11 1 C -0.002116 0.008007 -0.024692 0.425179 0.217593 2 C 0.015233 -0.011499 0.413177 -0.039527 0.022732 3 N -0.035791 0.256027 -0.032920 0.010923 -0.005834 4 C 0.388391 -0.032155 0.011689 0.006128 0.011261 5 C -0.001565 0.007311 0.001714 -0.037038 -0.042374 6 H -0.002097 -0.000067 -0.000006 -0.001507 -0.003370 7 H 0.472022 -0.000423 -0.000122 -0.000172 -0.000600 8 H -0.000423 0.412624 -0.002628 -0.000275 -0.007266 9 H -0.000122 -0.002628 0.439978 -0.001474 -0.007811 10 H -0.000172 -0.000275 -0.001474 0.463448 -0.029223 11 Br -0.000600 -0.007266 -0.007811 -0.029223 34.650289 Mulliken charges: 1 1 C -0.114644 2 C 0.024825 3 N -0.148068 4 C -0.015487 5 C -0.049317 6 H 0.163868 7 H 0.167241 8 H 0.370345 9 H 0.203096 10 H 0.203537 11 Br 0.194603 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.088893 2 C 0.227921 3 N 0.222277 4 C 0.151754 5 C 0.114552 11 Br 0.194603 Electronic spatial extent (au): = 792.5855 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7869 Y= -1.7469 Z= -0.4105 Tot= 5.1122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9554 YY= -34.5964 ZZ= -38.1533 XY= 2.1926 XZ= 4.8634 YZ= 3.0601 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2796 YY= 0.6386 ZZ= -2.9183 XY= 2.1926 XZ= 4.8634 YZ= 3.0601 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.4581 YYY= -7.2649 ZZZ= -4.8347 XYY= -0.7335 XXY= -2.3404 XXZ= -21.7189 XZZ= 4.2174 YZZ= -7.8261 YYZ= -5.4715 XYZ= -4.0812 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -540.6258 YYYY= -153.1034 ZZZZ= -99.5807 XXXY= -2.6802 XXXZ= 29.5929 YYYX= 8.9175 YYYZ= 8.3252 ZZZX= 7.7441 ZZZY= 13.9227 XXYY= -122.8674 XXZZ= -101.2745 YYZZ= -37.8405 XXYZ= 7.3585 YYXZ= 12.0562 ZZXY= 13.7382 N-N= 3.921883638967D+02 E-N=-7.411066034277D+03 KE= 2.780239351417D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001795477 -0.008175028 -0.005257574 2 6 -0.048446618 0.002206984 0.018036169 3 7 0.062653039 0.083010595 0.052443090 4 6 0.011445558 0.004884632 0.015839319 5 6 0.001693650 -0.000542471 -0.008989563 6 1 -0.000893268 -0.001284642 -0.000395084 7 1 0.004111768 -0.001216369 -0.010033786 8 1 -0.024254727 -0.083443448 -0.050077959 9 1 -0.005368269 0.005147602 -0.007523878 10 1 0.001118808 0.000602712 -0.001007928 11 35 -0.000264465 -0.001190567 -0.003032806 ------------------------------------------------------------------- Cartesian Forces: Max 0.083443448 RMS 0.028676311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099091281 RMS 0.015991910 Search for a local minimum. Step number 1 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01351 0.01596 0.01914 0.02161 0.02539 Eigenvalues --- 0.04252 0.05085 0.09436 0.10857 0.11051 Eigenvalues --- 0.11256 0.12890 0.13452 0.15998 0.15998 Eigenvalues --- 0.16000 0.22147 0.22397 0.32771 0.34259 Eigenvalues --- 0.35273 0.35553 0.36162 0.36373 0.38479 Eigenvalues --- 0.56755 0.71160 RFO step: Lambda=-6.65960081D-02 EMin= 1.35052957D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.525 Iteration 1 RMS(Cart)= 0.03519700 RMS(Int)= 0.01301139 Iteration 2 RMS(Cart)= 0.01221275 RMS(Int)= 0.00017320 Iteration 3 RMS(Cart)= 0.00005247 RMS(Int)= 0.00016514 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77480 0.01109 0.00000 0.01455 0.01456 2.78936 R2 2.80298 0.00670 0.00000 0.00630 0.00623 2.80922 R3 2.05234 -0.00059 0.00000 -0.00074 -0.00074 2.05159 R4 3.81722 -0.00084 0.00000 -0.00219 -0.00219 3.81504 R5 2.40798 0.04504 0.00000 0.03038 0.03046 2.43844 R6 2.04786 -0.00062 0.00000 -0.00077 -0.00077 2.04709 R7 2.72098 0.00767 0.00000 0.00956 0.00960 2.73057 R8 2.84023 -0.09909 0.00000 -0.29064 -0.29064 2.54958 R9 2.50440 0.00947 0.00000 0.00614 0.00610 2.51050 R10 2.03503 0.00117 0.00000 0.00143 0.00143 2.03646 R11 2.03829 0.00006 0.00000 0.00008 0.00008 2.03837 A1 1.78463 0.00583 0.00000 0.00944 0.00944 1.79406 A2 2.07640 -0.00177 0.00000 -0.00018 -0.00010 2.07630 A3 1.62955 0.00231 0.00000 0.00932 0.00925 1.63880 A4 2.10206 -0.00283 0.00000 -0.00552 -0.00555 2.09651 A5 1.95926 -0.00171 0.00000 -0.00435 -0.00444 1.95482 A6 1.85776 -0.00083 0.00000 -0.00559 -0.00563 1.85213 A7 1.94511 -0.01272 0.00000 -0.01995 -0.01987 1.92524 A8 2.26454 -0.00300 0.00000 -0.01167 -0.01178 2.25275 A9 2.07343 0.01576 0.00000 0.03186 0.03175 2.10519 A10 1.89451 0.00223 0.00000 0.01301 0.01282 1.90733 A11 2.02764 -0.00009 0.00000 0.00757 0.00689 2.03453 A12 1.94847 0.00687 0.00000 0.02442 0.02403 1.97251 A13 1.91891 -0.00243 0.00000 -0.00747 -0.00748 1.91143 A14 1.98620 0.01219 0.00000 0.02927 0.02918 2.01538 A15 2.37798 -0.00972 0.00000 -0.02154 -0.02162 2.35636 A16 1.88024 0.00722 0.00000 0.00596 0.00590 1.88614 A17 2.18835 -0.00457 0.00000 -0.00519 -0.00518 2.18317 A18 2.21459 -0.00265 0.00000 -0.00074 -0.00074 2.21385 D1 0.04784 -0.00229 0.00000 -0.01638 -0.01628 0.03156 D2 -3.10986 0.00057 0.00000 0.00235 0.00222 -3.10764 D3 2.41211 -0.00203 0.00000 -0.01495 -0.01480 2.39731 D4 -0.74559 0.00083 0.00000 0.00379 0.00370 -0.74189 D5 -1.93561 -0.00206 0.00000 -0.01583 -0.01574 -1.95135 D6 1.18988 0.00080 0.00000 0.00290 0.00276 1.19263 D7 -0.02571 0.00040 0.00000 0.00588 0.00601 -0.01970 D8 3.11924 -0.00159 0.00000 -0.00481 -0.00469 3.11455 D9 -2.37537 -0.00057 0.00000 0.00121 0.00128 -2.37409 D10 0.76958 -0.00256 0.00000 -0.00948 -0.00943 0.76015 D11 1.69949 0.00511 0.00000 0.01928 0.01930 1.71879 D12 -1.43875 0.00312 0.00000 0.00859 0.00859 -1.43015 D13 -0.05025 0.00265 0.00000 0.01921 0.01917 -0.03107 D14 2.16196 0.01388 0.00000 0.06970 0.06980 2.23175 D15 3.10548 0.00030 0.00000 0.00316 0.00289 3.10836 D16 -0.96550 0.01153 0.00000 0.05364 0.05351 -0.91199 D17 0.03269 -0.00198 0.00000 -0.01465 -0.01472 0.01797 D18 -3.12107 0.00091 0.00000 0.00237 0.00279 -3.11829 D19 -2.22439 -0.00883 0.00000 -0.05339 -0.05389 -2.27828 D20 0.90503 -0.00595 0.00000 -0.03637 -0.03638 0.86865 D21 -0.00121 0.00057 0.00000 0.00423 0.00419 0.00298 D22 3.13696 0.00260 0.00000 0.01512 0.01512 -3.13110 D23 -3.12670 -0.00349 0.00000 -0.01886 -0.01873 3.13776 D24 0.01147 -0.00147 0.00000 -0.00797 -0.00779 0.00368 Item Value Threshold Converged? Maximum Force 0.099091 0.000450 NO RMS Force 0.015992 0.000300 NO Maximum Displacement 0.238963 0.001800 NO RMS Displacement 0.043313 0.001200 NO Predicted change in Energy=-2.927783D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001106 0.003496 0.014518 2 6 0 -0.009052 0.029527 1.490318 3 7 0 1.197951 0.027649 1.946587 4 6 0 2.125845 -0.041780 0.841104 5 6 0 1.451865 -0.059745 -0.303594 6 1 0 1.866719 -0.117403 -1.297615 7 1 0 3.168389 -0.071844 1.112251 8 1 0 1.508386 0.993491 2.836009 9 1 0 -0.854707 0.046353 2.167126 10 1 0 -0.699216 -0.643493 -0.504716 11 35 0 -0.730699 1.876839 -0.160770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476065 0.000000 3 N 2.272865 1.290365 0.000000 4 C 2.280310 2.232566 1.444957 0.000000 5 C 1.486573 2.315248 2.266148 1.328497 0.000000 6 H 2.284036 3.363433 3.315590 2.155686 1.078659 7 H 3.352965 3.201460 2.142111 1.077646 2.225133 8 H 3.348552 2.245602 1.349182 2.330813 3.312040 9 H 2.316889 1.083274 2.064556 3.263402 3.381714 10 H 1.085656 2.215727 3.171524 3.186575 2.237937 11 Br 2.018830 2.580586 3.402961 3.583949 2.921360 6 7 8 9 10 6 H 0.000000 7 H 2.739320 0.000000 8 H 4.295269 2.619521 0.000000 9 H 4.408787 4.160772 2.632240 0.000000 10 H 2.736691 4.230807 4.325930 2.763839 0.000000 11 Br 3.466410 4.541017 3.843760 2.963976 2.543888 11 11 Br 0.000000 Stoichiometry C4H5BrN(1+) Framework group C1[X(C4H5BrN)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.329633 0.339933 0.866902 2 6 0 -0.891084 -0.996146 0.586842 3 7 0 -1.914560 -0.897411 -0.192768 4 6 0 -2.165637 0.497029 -0.476311 5 6 0 -1.253287 1.245324 0.134080 6 1 0 -1.183646 2.321617 0.118297 7 1 0 -3.017991 0.695996 -1.104982 8 1 0 -1.906001 -1.667726 -1.300393 9 1 0 -0.559131 -1.964350 0.941625 10 1 0 -0.022287 0.579174 1.880288 11 35 0 1.369395 -0.005705 -0.167272 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9372396 1.5617935 1.4167726 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 232 symmetry adapted cartesian basis functions of A symmetry. There are 218 symmetry adapted basis functions of A symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 391.2753820557 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.44D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126973/Gau-74381.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999833 -0.018103 -0.001121 0.002359 Ang= -2.10 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2784.02842471 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0014 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 -0.000497125 -0.006795136 -0.001416402 2 6 -0.025908278 -0.001702938 0.009830522 3 7 0.047052940 0.088999027 0.054541503 4 6 0.003484413 0.002299009 0.010864710 5 6 0.000579691 -0.001578536 -0.004780884 6 1 -0.000783006 -0.000700916 -0.000310116 7 1 0.002269638 -0.000293759 -0.006906072 8 1 -0.024376759 -0.084657490 -0.054021750 9 1 -0.002735466 0.005338974 -0.005065101 10 1 0.000895130 0.000116359 -0.000821882 11 35 0.000018821 -0.001024595 -0.001914528 ------------------------------------------------------------------- Cartesian Forces: Max 0.088999027 RMS 0.027464239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101825579 RMS 0.014951324 Search for a local minimum. Step number 2 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.49D-02 DEPred=-2.93D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 5.0454D-01 9.6928D-01 Trust test= 1.19D+00 RLast= 3.23D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.01359 0.01612 0.02004 0.02240 Eigenvalues --- 0.02621 0.04283 0.05115 0.09518 0.10888 Eigenvalues --- 0.11485 0.13053 0.13452 0.15998 0.16000 Eigenvalues --- 0.17437 0.22155 0.26310 0.33116 0.35074 Eigenvalues --- 0.35291 0.35560 0.36162 0.36391 0.42682 Eigenvalues --- 0.56797 1.38070 RFO step: Lambda=-1.05914453D-01 EMin= 2.32080237D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.527 Iteration 1 RMS(Cart)= 0.03360584 RMS(Int)= 0.04145610 Iteration 2 RMS(Cart)= 0.02565784 RMS(Int)= 0.01398041 Iteration 3 RMS(Cart)= 0.01297857 RMS(Int)= 0.00021405 Iteration 4 RMS(Cart)= 0.00002102 RMS(Int)= 0.00021243 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78936 0.00499 0.00000 0.01597 0.01597 2.80533 R2 2.80922 0.00162 0.00000 0.00321 0.00309 2.81231 R3 2.05159 -0.00025 0.00000 -0.00077 -0.00077 2.05082 R4 3.81504 -0.00079 0.00000 -0.00361 -0.00361 3.81143 R5 2.43844 0.02496 0.00000 0.04437 0.04448 2.48292 R6 2.04709 -0.00095 0.00000 -0.00247 -0.00247 2.04462 R7 2.73057 0.00297 0.00000 0.00959 0.00966 2.74023 R8 2.54958 -0.10183 0.00000 -0.49638 -0.49638 2.05321 R9 2.51050 0.00473 0.00000 0.00810 0.00803 2.51853 R10 2.03646 0.00047 0.00000 0.00142 0.00142 2.03788 R11 2.03837 0.00002 0.00000 0.00007 0.00007 2.03844 A1 1.79406 0.00306 0.00000 0.00949 0.00951 1.80357 A2 2.07630 -0.00061 0.00000 -0.00056 -0.00051 2.07579 A3 1.63880 0.00162 0.00000 0.00910 0.00906 1.64786 A4 2.09651 -0.00184 0.00000 -0.00702 -0.00704 2.08947 A5 1.95482 -0.00112 0.00000 -0.00501 -0.00511 1.94970 A6 1.85213 -0.00046 0.00000 -0.00294 -0.00299 1.84915 A7 1.92524 -0.00589 0.00000 -0.01898 -0.01876 1.90648 A8 2.25275 -0.00281 0.00000 -0.01502 -0.01513 2.23762 A9 2.10519 0.00870 0.00000 0.03398 0.03386 2.13905 A10 1.90733 -0.00054 0.00000 0.00660 0.00634 1.91368 A11 2.03453 0.00167 0.00000 0.01053 0.00950 2.04402 A12 1.97251 0.00744 0.00000 0.03651 0.03590 2.00841 A13 1.91143 -0.00031 0.00000 -0.00430 -0.00422 1.90721 A14 2.01538 0.00756 0.00000 0.03362 0.03354 2.04892 A15 2.35636 -0.00726 0.00000 -0.02940 -0.02948 2.32688 A16 1.88614 0.00373 0.00000 0.00736 0.00729 1.89343 A17 2.18317 -0.00272 0.00000 -0.00730 -0.00728 2.17588 A18 2.21385 -0.00103 0.00000 -0.00011 -0.00009 2.21376 D1 0.03156 -0.00138 0.00000 -0.00495 -0.00490 0.02665 D2 -3.10764 0.00046 0.00000 0.00228 0.00219 -3.10545 D3 2.39731 -0.00147 0.00000 -0.00591 -0.00582 2.39149 D4 -0.74189 0.00037 0.00000 0.00133 0.00127 -0.74062 D5 -1.95135 -0.00119 0.00000 -0.00391 -0.00387 -1.95522 D6 1.19263 0.00065 0.00000 0.00332 0.00322 1.19586 D7 -0.01970 0.00053 0.00000 0.00262 0.00271 -0.01699 D8 3.11455 -0.00099 0.00000 -0.00488 -0.00480 3.10975 D9 -2.37409 -0.00011 0.00000 -0.00018 -0.00013 -2.37422 D10 0.76015 -0.00163 0.00000 -0.00767 -0.00763 0.75252 D11 1.71879 0.00337 0.00000 0.01556 0.01555 1.73434 D12 -1.43015 0.00185 0.00000 0.00806 0.00805 -1.42210 D13 -0.03107 0.00152 0.00000 0.00491 0.00482 -0.02625 D14 2.23175 0.01300 0.00000 0.07195 0.07196 2.30371 D15 3.10836 -0.00016 0.00000 -0.00169 -0.00187 3.10650 D16 -0.91199 0.01132 0.00000 0.06536 0.06527 -0.84673 D17 0.01797 -0.00104 0.00000 -0.00276 -0.00268 0.01529 D18 -3.11829 0.00136 0.00000 0.00928 0.00976 -3.10852 D19 -2.27828 -0.00914 0.00000 -0.05386 -0.05445 -2.33272 D20 0.86865 -0.00674 0.00000 -0.04182 -0.04200 0.82665 D21 0.00298 0.00013 0.00000 -0.00034 -0.00042 0.00256 D22 -3.13110 0.00169 0.00000 0.00737 0.00733 -3.12377 D23 3.13776 -0.00286 0.00000 -0.01540 -0.01530 3.12246 D24 0.00368 -0.00130 0.00000 -0.00770 -0.00755 -0.00387 Item Value Threshold Converged? Maximum Force 0.101826 0.000450 NO RMS Force 0.014951 0.000300 NO Maximum Displacement 0.329628 0.001800 NO RMS Displacement 0.063978 0.001200 NO Predicted change in Energy=-5.535693D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004658 0.009533 0.036793 2 6 0 -0.017336 0.064127 1.520144 3 7 0 1.216665 0.073626 1.971249 4 6 0 2.143079 -0.008402 0.858715 5 6 0 1.456897 -0.049146 -0.283087 6 1 0 1.863113 -0.126778 -1.279353 7 1 0 3.195663 -0.041394 1.090917 8 1 0 1.463689 0.819060 2.722124 9 1 0 -0.877349 0.085076 2.176336 10 1 0 -0.686058 -0.653214 -0.474518 11 35 0 -0.736435 1.870601 -0.198100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484518 0.000000 3 N 2.283679 1.313904 0.000000 4 C 2.291009 2.260562 1.450070 0.000000 5 C 1.488208 2.331917 2.270422 1.332749 0.000000 6 H 2.281376 3.377827 3.320312 2.159567 1.078695 7 H 3.360995 3.243260 2.169020 1.078397 2.216136 8 H 3.161504 2.051369 1.086511 2.149082 3.128118 9 H 2.315446 1.081965 2.104064 3.296641 3.393447 10 H 1.085246 2.222710 3.182833 3.193322 2.234681 11 Br 2.016921 2.594766 3.427797 3.597097 2.916051 6 7 8 9 10 6 H 0.000000 7 H 2.720508 0.000000 8 H 4.131098 2.530010 0.000000 9 H 4.415518 4.217055 2.513378 0.000000 10 H 2.724549 4.229973 4.124017 2.758385 0.000000 11 Br 3.451996 4.558365 3.804470 2.974206 2.539406 11 11 Br 0.000000 Stoichiometry C4H5BrN(1+) Framework group C1[X(C4H5BrN)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327962 0.291793 0.873864 2 6 0 -0.892609 -1.040835 0.543605 3 7 0 -1.935330 -0.886771 -0.240832 4 6 0 -2.171597 0.526116 -0.465848 5 6 0 -1.244960 1.235164 0.178213 6 1 0 -1.163166 2.310109 0.215450 7 1 0 -3.022098 0.796741 -1.071117 8 1 0 -1.981962 -1.508808 -1.130439 9 1 0 -0.550183 -2.012964 0.872784 10 1 0 -0.021823 0.493848 1.895241 11 35 0 1.374552 0.001573 -0.167860 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9650341 1.5524172 1.4060386 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 232 symmetry adapted cartesian basis functions of A symmetry. There are 218 symmetry adapted basis functions of A symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 391.0196555293 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.50D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126973/Gau-74381.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999791 -0.020372 -0.000838 0.001797 Ang= -2.35 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2784.07385508 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0014 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 0.000835323 -0.006085974 0.003302632 2 6 0.000687543 -0.005295277 0.000722281 3 7 0.011228429 0.055108794 0.011545159 4 6 -0.004502211 -0.000097144 0.004458176 5 6 0.000350478 -0.002442728 0.000023378 6 1 -0.000463671 -0.000268543 -0.000129339 7 1 0.000670385 0.000722388 -0.003144944 8 1 -0.008682588 -0.046120592 -0.013890169 9 1 -0.000624870 0.005519546 -0.001700304 10 1 0.000444007 -0.000212950 -0.000617726 11 35 0.000057175 -0.000827519 -0.000569144 ------------------------------------------------------------------- Cartesian Forces: Max 0.055108794 RMS 0.013328317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043214547 RMS 0.006804388 Search for a local minimum. Step number 3 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.54D-02 DEPred=-5.54D-02 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 5.19D-01 DXNew= 8.4853D-01 1.5573D+00 Trust test= 8.21D-01 RLast= 5.19D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01352 0.01580 0.02029 0.02116 0.02538 Eigenvalues --- 0.03338 0.05103 0.09487 0.10907 0.11695 Eigenvalues --- 0.12508 0.13198 0.13458 0.15997 0.16003 Eigenvalues --- 0.17529 0.22157 0.25995 0.32944 0.35082 Eigenvalues --- 0.35290 0.35546 0.36162 0.36389 0.42317 Eigenvalues --- 0.56815 1.31040 RFO step: Lambda=-7.27728675D-03 EMin= 1.35196761D-02 Quartic linear search produced a step of 0.29327. Iteration 1 RMS(Cart)= 0.05464574 RMS(Int)= 0.01044469 Iteration 2 RMS(Cart)= 0.00877616 RMS(Int)= 0.00223859 Iteration 3 RMS(Cart)= 0.00015928 RMS(Int)= 0.00222956 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00222956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80533 -0.00198 0.00468 -0.00857 -0.00431 2.80103 R2 2.81231 -0.00287 0.00091 -0.00375 -0.00436 2.80795 R3 2.05082 0.00014 -0.00023 0.00058 0.00035 2.05117 R4 3.81143 -0.00072 -0.00106 -0.00358 -0.00464 3.80679 R5 2.48292 0.00101 0.01305 -0.01253 0.00175 2.48467 R6 2.04462 -0.00043 -0.00073 0.00047 -0.00026 2.04436 R7 2.74023 -0.00137 0.00283 -0.00732 -0.00324 2.73699 R8 2.05321 -0.04321 -0.14557 -0.00413 -0.14971 1.90350 R9 2.51853 -0.00116 0.00236 -0.00362 -0.00167 2.51686 R10 2.03788 -0.00004 0.00042 -0.00023 0.00019 2.03806 R11 2.03844 -0.00004 0.00002 -0.00012 -0.00010 2.03834 A1 1.80357 0.00014 0.00279 0.00074 0.00299 1.80657 A2 2.07579 0.00050 -0.00015 0.00373 0.00388 2.07968 A3 1.64786 0.00061 0.00266 0.00027 0.00302 1.65089 A4 2.08947 -0.00059 -0.00206 -0.00132 -0.00347 2.08600 A5 1.94970 -0.00017 -0.00150 -0.00066 -0.00184 1.94786 A6 1.84915 -0.00026 -0.00088 -0.00253 -0.00350 1.84565 A7 1.90648 0.00113 -0.00550 0.00118 -0.00243 1.90405 A8 2.23762 -0.00223 -0.00444 -0.00203 -0.00794 2.22968 A9 2.13905 0.00109 0.00993 0.00047 0.00896 2.14801 A10 1.91368 -0.00257 0.00186 0.00242 0.00030 1.91398 A11 2.04402 0.00408 0.00279 0.08591 0.07879 2.12281 A12 2.00841 0.00694 0.01053 0.07051 0.07047 2.07888 A13 1.90721 0.00164 -0.00124 -0.00027 0.00029 1.90750 A14 2.04892 0.00246 0.00983 0.00778 0.01622 2.06513 A15 2.32688 -0.00414 -0.00865 -0.00826 -0.01824 2.30864 A16 1.89343 -0.00033 0.00214 -0.00283 -0.00105 1.89238 A17 2.17588 -0.00034 -0.00214 0.00020 -0.00179 2.17410 A18 2.21376 0.00065 -0.00003 0.00249 0.00261 2.21638 D1 0.02665 -0.00075 -0.00144 -0.03618 -0.03698 -0.01033 D2 -3.10545 0.00039 0.00064 0.00955 0.01053 -3.09492 D3 2.39149 -0.00101 -0.00171 -0.03399 -0.03542 2.35607 D4 -0.74062 0.00014 0.00037 0.01175 0.01209 -0.72852 D5 -1.95522 -0.00078 -0.00114 -0.03571 -0.03651 -1.99173 D6 1.19586 0.00036 0.00094 0.01002 0.01100 1.20686 D7 -0.01699 0.00074 0.00079 0.01108 0.01196 -0.00503 D8 3.10975 -0.00047 -0.00141 0.00208 0.00064 3.11039 D9 -2.37422 0.00039 -0.00004 0.00605 0.00628 -2.36794 D10 0.75252 -0.00082 -0.00224 -0.00295 -0.00504 0.74748 D11 1.73434 0.00144 0.00456 0.01151 0.01611 1.75045 D12 -1.42210 0.00023 0.00236 0.00251 0.00478 -1.41732 D13 -0.02625 0.00054 0.00141 0.04675 0.04719 0.02094 D14 2.30371 0.01220 0.02110 0.23831 0.26146 2.56517 D15 3.10650 -0.00054 -0.00055 0.00410 0.00226 3.10876 D16 -0.84673 0.01111 0.01914 0.19566 0.21653 -0.63020 D17 0.01529 -0.00005 -0.00079 -0.04024 -0.04009 -0.02480 D18 -3.10852 0.00178 0.00286 -0.00380 0.00054 -3.10799 D19 -2.33272 -0.01012 -0.01597 -0.23619 -0.25351 -2.58623 D20 0.82665 -0.00828 -0.01232 -0.19975 -0.21288 0.61377 D21 0.00256 -0.00048 -0.00012 0.01542 0.01474 0.01730 D22 -3.12377 0.00078 0.00215 0.02469 0.02646 -3.09730 D23 3.12246 -0.00261 -0.00449 -0.02881 -0.03307 3.08939 D24 -0.00387 -0.00135 -0.00221 -0.01953 -0.02134 -0.02521 Item Value Threshold Converged? Maximum Force 0.043215 0.000450 NO RMS Force 0.006804 0.000300 NO Maximum Displacement 0.343042 0.001800 NO RMS Displacement 0.062299 0.001200 NO Predicted change in Energy=-1.378210D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005203 0.010599 0.041413 2 6 0 -0.016388 0.118649 1.519552 3 7 0 1.219217 0.116480 1.969055 4 6 0 2.142609 0.038183 0.855975 5 6 0 1.454671 -0.038802 -0.281865 6 1 0 1.856399 -0.146253 -1.277121 7 1 0 3.198897 -0.004658 1.069448 8 1 0 1.483752 0.637530 2.789519 9 1 0 -0.880963 0.141388 2.169432 10 1 0 -0.675786 -0.678189 -0.448476 11 35 0 -0.761022 1.848162 -0.265714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482239 0.000000 3 N 2.280536 1.314830 0.000000 4 C 2.287526 2.260105 1.448354 0.000000 5 C 1.485902 2.331074 2.268522 1.331865 0.000000 6 H 2.278171 3.376223 3.318537 2.160100 1.078641 7 H 3.355112 3.248978 2.177866 1.078495 2.206703 8 H 3.182960 2.032849 1.007290 2.128827 3.145103 9 H 2.308866 1.081829 2.109864 3.298152 3.390651 10 H 1.085433 2.223260 3.172851 3.187182 2.230565 11 Br 2.014464 2.594778 3.451704 3.600734 2.910359 6 7 8 9 10 6 H 0.000000 7 H 2.707164 0.000000 8 H 4.158214 2.512524 0.000000 9 H 4.410740 4.228068 2.494502 0.000000 10 H 2.716905 4.215555 4.108446 2.750863 0.000000 11 Br 3.442605 4.571276 3.979836 2.976139 2.534387 11 11 Br 0.000000 Stoichiometry C4H5BrN(1+) Framework group C1[X(C4H5BrN)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.325723 0.267804 0.868511 2 6 0 -0.894545 -1.051177 0.502776 3 7 0 -1.958611 -0.867602 -0.247452 4 6 0 -2.164870 0.549815 -0.462196 5 6 0 -1.229288 1.234844 0.193003 6 1 0 -1.137449 2.307504 0.259584 7 1 0 -3.023101 0.860767 -1.036566 8 1 0 -2.208467 -1.515287 -0.977321 9 1 0 -0.558776 -2.028798 0.821948 10 1 0 -0.022488 0.446604 1.895275 11 35 0 1.381346 -0.000151 -0.166952 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0344618 1.5441071 1.3950187 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 232 symmetry adapted cartesian basis functions of A symmetry. There are 218 symmetry adapted basis functions of A symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 391.0590777075 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.51D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126973/Gau-74381.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999960 -0.007967 -0.001450 0.003825 Ang= -1.03 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2784.08566949 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000833932 0.000270483 0.003362273 2 6 0.006258661 -0.011386909 0.005449234 3 7 -0.006907832 0.018945628 -0.028336782 4 6 -0.001594185 -0.004053065 0.006311874 5 6 -0.000881179 -0.002304851 -0.000233467 6 1 -0.000013854 0.000497018 0.000114366 7 1 0.000307162 0.001837627 -0.001504893 8 1 0.001904127 -0.008862666 0.016846939 9 1 0.000109285 0.004941949 -0.001006692 10 1 0.000285762 -0.000758652 0.000683279 11 35 -0.000301879 0.000873437 -0.001686133 ------------------------------------------------------------------- Cartesian Forces: Max 0.028336782 RMS 0.007562743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009638203 RMS 0.002800621 Search for a local minimum. Step number 4 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.18D-02 DEPred=-1.38D-02 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 5.20D-01 DXNew= 1.4270D+00 1.5601D+00 Trust test= 8.57D-01 RLast= 5.20D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01291 0.01344 0.01775 0.02051 0.02448 Eigenvalues --- 0.02581 0.05086 0.09502 0.10929 0.12837 Eigenvalues --- 0.13426 0.13456 0.15938 0.15991 0.17172 Eigenvalues --- 0.22156 0.25139 0.32071 0.33868 0.35256 Eigenvalues --- 0.35543 0.35743 0.36164 0.36429 0.42178 Eigenvalues --- 0.56838 1.30719 RFO step: Lambda=-7.63031118D-03 EMin= 1.29081329D-02 Quartic linear search produced a step of 0.32689. Iteration 1 RMS(Cart)= 0.04247013 RMS(Int)= 0.02912797 Iteration 2 RMS(Cart)= 0.01965975 RMS(Int)= 0.00540506 Iteration 3 RMS(Cart)= 0.00076144 RMS(Int)= 0.00532299 Iteration 4 RMS(Cart)= 0.00000191 RMS(Int)= 0.00532299 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00532299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80103 -0.00200 -0.00141 -0.00767 -0.01016 2.79087 R2 2.80795 -0.00138 -0.00142 0.00052 -0.00490 2.80305 R3 2.05117 -0.00001 0.00012 0.00003 0.00015 2.05132 R4 3.80679 0.00117 -0.00152 0.01003 0.00851 3.81530 R5 2.48467 -0.00754 0.00057 -0.02329 -0.01943 2.46524 R6 2.04436 -0.00059 -0.00008 -0.00122 -0.00130 2.04306 R7 2.73699 -0.00412 -0.00106 -0.01550 -0.01330 2.72370 R8 1.90350 0.00964 -0.04894 0.08469 0.03575 1.93926 R9 2.51686 -0.00045 -0.00055 -0.00121 -0.00288 2.51398 R10 2.03806 -0.00007 0.00006 -0.00028 -0.00022 2.03784 R11 2.03834 -0.00016 -0.00003 -0.00053 -0.00056 2.03777 A1 1.80657 -0.00038 0.00098 0.00285 0.00264 1.80920 A2 2.07968 -0.00054 0.00127 -0.01124 -0.00951 2.07017 A3 1.65089 0.00231 0.00099 0.02579 0.02705 1.67794 A4 2.08600 -0.00014 -0.00113 -0.00718 -0.00821 2.07780 A5 1.94786 -0.00044 -0.00060 -0.00229 -0.00264 1.94522 A6 1.84565 -0.00029 -0.00114 -0.00070 -0.00195 1.84370 A7 1.90405 -0.00013 -0.00079 -0.01165 -0.00648 1.89757 A8 2.22968 -0.00058 -0.00260 0.00092 -0.00485 2.22483 A9 2.14801 0.00076 0.00293 0.01200 0.01178 2.15979 A10 1.91398 0.00268 0.00010 0.02338 0.01360 1.92758 A11 2.12281 -0.00054 0.02576 0.05592 0.05679 2.17961 A12 2.07888 0.00271 0.02304 0.06384 0.06196 2.14084 A13 1.90750 -0.00119 0.00009 -0.01324 -0.00765 1.89985 A14 2.06513 0.00211 0.00530 0.01755 0.01991 2.08504 A15 2.30864 -0.00095 -0.00596 -0.00432 -0.01322 2.29541 A16 1.89238 -0.00096 -0.00034 -0.00082 -0.00197 1.89040 A17 2.17410 0.00052 -0.00058 0.00088 0.00069 2.17478 A18 2.21638 0.00043 0.00085 -0.00001 0.00124 2.21762 D1 -0.01033 0.00120 -0.01209 0.02173 0.01022 -0.00011 D2 -3.09492 0.00019 0.00344 -0.00374 0.00011 -3.09482 D3 2.35607 0.00010 -0.01158 0.00392 -0.00750 2.34857 D4 -0.72852 -0.00091 0.00395 -0.02154 -0.01762 -0.74614 D5 -1.99173 0.00104 -0.01194 0.01592 0.00419 -1.98754 D6 1.20686 0.00003 0.00360 -0.00955 -0.00592 1.20093 D7 -0.00503 -0.00051 0.00391 -0.00986 -0.00587 -0.01090 D8 3.11039 -0.00094 0.00021 -0.00766 -0.00757 3.10282 D9 -2.36794 0.00082 0.00205 0.01025 0.01264 -2.35530 D10 0.74748 0.00038 -0.00165 0.01245 0.01094 0.75842 D11 1.75045 0.00178 0.00527 0.01961 0.02485 1.77530 D12 -1.41732 0.00134 0.00156 0.02181 0.02315 -1.39417 D13 0.02094 -0.00138 0.01543 -0.02481 -0.01057 0.01037 D14 2.56517 0.00739 0.08547 0.22290 0.30998 2.87515 D15 3.10876 -0.00048 0.00074 -0.00117 -0.00154 3.10721 D16 -0.63020 0.00829 0.07078 0.24654 0.31900 -0.31119 D17 -0.02480 0.00108 -0.01311 0.01873 0.00687 -0.01794 D18 -3.10799 0.00144 0.00018 0.01914 0.02076 -3.08723 D19 -2.58623 -0.00617 -0.08287 -0.21920 -0.30376 -2.88998 D20 0.61377 -0.00580 -0.06959 -0.21879 -0.28986 0.32391 D21 0.01730 -0.00031 0.00482 -0.00436 -0.00015 0.01715 D22 -3.09730 0.00014 0.00865 -0.00664 0.00162 -3.09569 D23 3.08939 -0.00060 -0.01081 -0.00392 -0.01475 3.07465 D24 -0.02521 -0.00016 -0.00698 -0.00620 -0.01298 -0.03819 Item Value Threshold Converged? Maximum Force 0.009638 0.000450 NO RMS Force 0.002801 0.000300 NO Maximum Displacement 0.303531 0.001800 NO RMS Displacement 0.060186 0.001200 NO Predicted change in Energy=-6.690323D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004709 0.016996 0.046943 2 6 0 -0.012899 0.150889 1.517620 3 7 0 1.217418 0.173130 1.950833 4 6 0 2.141024 0.074183 0.848764 5 6 0 1.450002 -0.032948 -0.282972 6 1 0 1.847119 -0.163322 -1.277017 7 1 0 3.200064 0.027967 1.046746 8 1 0 1.504170 0.476908 2.888169 9 1 0 -0.878243 0.181383 2.165008 10 1 0 -0.667074 -0.697730 -0.418043 11 35 0 -0.779703 1.835634 -0.344831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476865 0.000000 3 N 2.262705 1.304549 0.000000 4 C 2.282549 2.256688 1.441318 0.000000 5 C 1.483310 2.327232 2.255315 1.330343 0.000000 6 H 2.275930 3.371704 3.305864 2.159104 1.078343 7 H 3.348137 3.249610 2.183880 1.078378 2.198767 8 H 3.245377 2.070312 1.026211 2.174154 3.212324 9 H 2.300614 1.081139 2.106593 3.295446 3.385154 10 H 1.085512 2.212440 3.149806 3.175856 2.223103 11 Br 2.018968 2.625848 3.467345 3.613589 2.909812 6 7 8 9 10 6 H 0.000000 7 H 2.695724 0.000000 8 H 4.228035 2.543314 0.000000 9 H 4.403856 4.231623 2.507228 0.000000 10 H 2.710091 4.198452 4.126150 2.736710 0.000000 11 Br 3.430012 4.587231 4.185033 3.007581 2.536923 11 11 Br 0.000000 Stoichiometry C4H5BrN(1+) Framework group C1[X(C4H5BrN)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.329725 0.233765 0.861113 2 6 0 -0.922781 -1.062042 0.473433 3 7 0 -1.970333 -0.837192 -0.270829 4 6 0 -2.161421 0.579315 -0.456276 5 6 0 -1.214878 1.232041 0.212916 6 1 0 -1.105034 2.300626 0.307180 7 1 0 -3.018157 0.931145 -1.008651 8 1 0 -2.437176 -1.540138 -0.854809 9 1 0 -0.600043 -2.049239 0.773671 10 1 0 -0.036329 0.382448 1.895593 11 35 0 1.393197 -0.001799 -0.164694 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0935955 1.5276922 1.3795715 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 232 symmetry adapted cartesian basis functions of A symmetry. There are 218 symmetry adapted basis functions of A symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 390.2102680735 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.47D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126973/Gau-74381.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999936 -0.010342 -0.000068 0.004589 Ang= -1.30 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2784.09195159 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001390910 0.005693287 -0.000487252 2 6 0.003983197 -0.009404933 0.007474829 3 7 0.000111865 0.013088739 -0.004610054 4 6 0.001959456 -0.004965509 0.006302750 5 6 -0.001264354 -0.001494758 -0.002228800 6 1 0.000179404 0.000886583 0.000025298 7 1 -0.000009037 0.002493125 0.000068484 8 1 -0.003748034 -0.008051008 -0.005238695 9 1 0.000391844 0.003251371 -0.000117715 10 1 -0.000139671 -0.000864504 0.001014413 11 35 -0.000073758 -0.000632393 -0.002203259 ------------------------------------------------------------------- Cartesian Forces: Max 0.013088739 RMS 0.004248074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008215440 RMS 0.002030431 Search for a local minimum. Step number 5 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.28D-03 DEPred=-6.69D-03 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 6.23D-01 DXNew= 2.4000D+00 1.8692D+00 Trust test= 9.39D-01 RLast= 6.23D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01198 0.01392 0.01707 0.02108 0.02280 Eigenvalues --- 0.02651 0.05192 0.09439 0.10816 0.13192 Eigenvalues --- 0.13460 0.15148 0.15938 0.15992 0.17209 Eigenvalues --- 0.22208 0.25348 0.32896 0.35068 0.35260 Eigenvalues --- 0.35541 0.36156 0.36318 0.36828 0.42169 Eigenvalues --- 0.56940 1.30091 RFO step: Lambda=-2.62620107D-03 EMin= 1.19776374D-02 Quartic linear search produced a step of 0.52316. Iteration 1 RMS(Cart)= 0.04113383 RMS(Int)= 0.01177165 Iteration 2 RMS(Cart)= 0.00574569 RMS(Int)= 0.00513033 Iteration 3 RMS(Cart)= 0.00009066 RMS(Int)= 0.00512889 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00512889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79087 0.00172 -0.00531 0.00909 0.00280 2.79367 R2 2.80305 0.00127 -0.00256 0.00966 0.00323 2.80628 R3 2.05132 0.00022 0.00008 0.00081 0.00089 2.05221 R4 3.81530 -0.00011 0.00445 -0.00181 0.00264 3.81794 R5 2.46524 -0.00546 -0.01016 -0.00784 -0.01480 2.45044 R6 2.04306 -0.00029 -0.00068 -0.00068 -0.00136 2.04169 R7 2.72370 -0.00351 -0.00696 -0.01120 -0.01500 2.70870 R8 1.93926 -0.00822 0.01871 -0.05530 -0.03660 1.90266 R9 2.51398 0.00273 -0.00150 0.00814 0.00552 2.51950 R10 2.03784 -0.00010 -0.00012 -0.00009 -0.00020 2.03763 R11 2.03777 -0.00006 -0.00029 -0.00022 -0.00052 2.03726 A1 1.80920 -0.00114 0.00138 -0.00132 -0.00119 1.80802 A2 2.07017 -0.00074 -0.00497 -0.02081 -0.02568 2.04449 A3 1.67794 0.00343 0.01415 0.04388 0.05826 1.73620 A4 2.07780 0.00044 -0.00429 -0.00583 -0.00998 2.06782 A5 1.94522 -0.00048 -0.00138 0.00017 -0.00197 1.94325 A6 1.84370 -0.00089 -0.00102 -0.00535 -0.00611 1.83759 A7 1.89757 -0.00055 -0.00339 -0.01203 -0.01034 1.88723 A8 2.22483 0.00064 -0.00254 0.00831 0.00177 2.22660 A9 2.15979 -0.00002 0.00617 0.00685 0.00908 2.16887 A10 1.92758 0.00392 0.00711 0.02338 0.02090 1.94848 A11 2.17961 -0.00320 0.02971 -0.01193 -0.00609 2.17352 A12 2.14084 0.00012 0.03241 0.01150 0.02016 2.16100 A13 1.89985 -0.00182 -0.00400 -0.01261 -0.01173 1.88812 A14 2.08504 0.00062 0.01041 0.00752 0.01452 2.09956 A15 2.29541 0.00124 -0.00692 0.01035 -0.00002 2.29540 A16 1.89040 -0.00040 -0.00103 0.00314 0.00131 1.89171 A17 2.17478 0.00044 0.00036 0.00083 0.00139 2.17617 A18 2.21762 -0.00003 0.00065 -0.00316 -0.00232 2.21530 D1 -0.00011 0.00145 0.00535 0.04005 0.04493 0.04482 D2 -3.09482 -0.00009 0.00006 -0.03390 -0.03453 -3.12935 D3 2.34857 0.00028 -0.00393 0.01204 0.00826 2.35683 D4 -0.74614 -0.00126 -0.00922 -0.06190 -0.07120 -0.81734 D5 -1.98754 0.00114 0.00219 0.02641 0.02820 -1.95934 D6 1.20093 -0.00040 -0.00310 -0.04753 -0.05125 1.14968 D7 -0.01090 -0.00096 -0.00307 -0.01416 -0.01698 -0.02789 D8 3.10282 -0.00089 -0.00396 0.01540 0.01156 3.11437 D9 -2.35530 0.00089 0.00661 0.02239 0.02903 -2.32627 D10 0.75842 0.00096 0.00572 0.05195 0.05757 0.81599 D11 1.77530 0.00223 0.01300 0.03468 0.04758 1.82288 D12 -1.39417 0.00229 0.01211 0.06424 0.07612 -1.31805 D13 0.01037 -0.00137 -0.00553 -0.05023 -0.05621 -0.04584 D14 2.87515 0.00206 0.16217 0.04064 0.20045 3.07560 D15 3.10721 0.00012 -0.00081 0.02042 0.01977 3.12699 D16 -0.31119 0.00355 0.16689 0.11129 0.27643 -0.03476 D17 -0.01794 0.00077 0.00359 0.04182 0.04600 0.02807 D18 -3.08723 0.00013 0.01086 -0.02446 -0.01274 -3.09996 D19 -2.88998 -0.00193 -0.15891 -0.04221 -0.20356 -3.09354 D20 0.32391 -0.00257 -0.15164 -0.10849 -0.26230 0.06161 D21 0.01715 0.00017 -0.00008 -0.01422 -0.01431 0.00285 D22 -3.09569 0.00009 0.00085 -0.04480 -0.04374 -3.13943 D23 3.07465 0.00085 -0.00772 0.06252 0.05415 3.12880 D24 -0.03819 0.00077 -0.00679 0.03194 0.02472 -0.01348 Item Value Threshold Converged? Maximum Force 0.008215 0.000450 NO RMS Force 0.002030 0.000300 NO Maximum Displacement 0.238438 0.001800 NO RMS Displacement 0.045319 0.001200 NO Predicted change in Energy=-1.986885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001009 0.030571 0.058408 2 6 0 -0.008914 0.152958 1.531645 3 7 0 1.220453 0.210770 1.940036 4 6 0 2.145340 0.076986 0.853173 5 6 0 1.446282 -0.034196 -0.276670 6 1 0 1.840347 -0.151121 -1.273302 7 1 0 3.207145 0.066840 1.040606 8 1 0 1.497752 0.350732 2.897768 9 1 0 -0.869538 0.218336 2.181533 10 1 0 -0.666116 -0.704422 -0.382144 11 35 0 -0.787173 1.825637 -0.429835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478345 0.000000 3 N 2.249453 1.296715 0.000000 4 C 2.287347 2.259846 1.433382 0.000000 5 C 1.485020 2.328653 2.241605 1.333262 0.000000 6 H 2.278075 3.373419 3.292533 2.160312 1.078069 7 H 3.353407 3.254470 2.185551 1.078270 2.201378 8 H 3.225632 2.043392 1.006844 2.162099 3.198105 9 H 2.302339 1.080417 2.103911 3.297576 3.386673 10 H 1.085982 2.197635 3.128776 3.168736 2.218682 11 Br 2.020365 2.692758 3.500664 3.647399 2.910457 6 7 8 9 10 6 H 0.000000 7 H 2.696259 0.000000 8 H 4.215098 2.540014 0.000000 9 H 4.406343 4.236037 2.476809 0.000000 10 H 2.717105 4.197763 4.068599 2.732271 0.000000 11 Br 3.394535 4.605447 4.297577 3.067482 2.533402 11 11 Br 0.000000 Stoichiometry C4H5BrN(1+) Framework group C1[X(C4H5BrN)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330240 0.177529 0.848208 2 6 0 -0.978098 -1.087446 0.441242 3 7 0 -1.994818 -0.796848 -0.309293 4 6 0 -2.173017 0.620065 -0.432531 5 6 0 -1.197975 1.222766 0.248376 6 1 0 -1.045123 2.284283 0.358152 7 1 0 -3.002458 1.017048 -0.995645 8 1 0 -2.579444 -1.477017 -0.766804 9 1 0 -0.667184 -2.093905 0.681399 10 1 0 -0.047334 0.275766 1.892081 11 35 0 1.410893 -0.000735 -0.161026 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1638060 1.4986392 1.3539751 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 232 symmetry adapted cartesian basis functions of A symmetry. There are 218 symmetry adapted basis functions of A symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 388.6320979072 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.45D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126973/Gau-74381.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999809 -0.018716 0.000593 0.005625 Ang= -2.24 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2784.09394575 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003000914 0.005631987 -0.001922247 2 6 0.001595066 0.000064931 0.000317896 3 7 -0.002255183 -0.003316310 -0.006295361 4 6 0.000108142 -0.001193899 -0.000384510 5 6 0.000697049 0.000144840 -0.000967741 6 1 -0.000037852 0.000155546 -0.000159704 7 1 -0.000384471 0.001105412 0.000972067 8 1 0.002066051 0.001323648 0.007757106 9 1 0.000402035 0.000459685 0.000913041 10 1 -0.000163878 -0.000936765 0.000274530 11 35 0.000973955 -0.003439075 -0.000505079 ------------------------------------------------------------------- Cartesian Forces: Max 0.007757106 RMS 0.002396900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008131723 RMS 0.001413317 Search for a local minimum. Step number 6 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.99D-03 DEPred=-1.99D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.20D-01 DXNew= 3.1436D+00 1.5594D+00 Trust test= 1.00D+00 RLast= 5.20D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00950 0.01484 0.01757 0.02090 0.02439 Eigenvalues --- 0.02667 0.05384 0.09107 0.10501 0.13185 Eigenvalues --- 0.13720 0.15891 0.15975 0.16007 0.17261 Eigenvalues --- 0.22154 0.26610 0.32850 0.34984 0.35308 Eigenvalues --- 0.35546 0.36162 0.36394 0.40507 0.42238 Eigenvalues --- 0.56868 1.30114 RFO step: Lambda=-6.30440605D-04 EMin= 9.49528780D-03 Quartic linear search produced a step of -0.02153. Iteration 1 RMS(Cart)= 0.02368166 RMS(Int)= 0.00033037 Iteration 2 RMS(Cart)= 0.00037173 RMS(Int)= 0.00008384 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79367 0.00209 -0.00006 0.00516 0.00509 2.79875 R2 2.80628 0.00125 -0.00007 0.00342 0.00341 2.80969 R3 2.05221 0.00062 -0.00002 0.00197 0.00195 2.05416 R4 3.81794 -0.00331 -0.00006 -0.02444 -0.02450 3.79344 R5 2.45044 -0.00077 0.00032 -0.00553 -0.00527 2.44517 R6 2.04169 0.00026 0.00003 0.00048 0.00051 2.04221 R7 2.70870 -0.00023 0.00032 -0.00352 -0.00323 2.70547 R8 1.90266 0.00813 0.00079 0.01893 0.01972 1.92238 R9 2.51950 0.00119 -0.00012 0.00248 0.00241 2.52191 R10 2.03763 -0.00022 0.00000 -0.00078 -0.00078 2.03686 R11 2.03726 0.00012 0.00001 0.00025 0.00027 2.03752 A1 1.80802 -0.00113 0.00003 -0.00454 -0.00462 1.80339 A2 2.04449 -0.00005 0.00055 -0.00871 -0.00819 2.03630 A3 1.73620 0.00196 -0.00125 0.02492 0.02370 1.75990 A4 2.06782 0.00041 0.00021 -0.00336 -0.00321 2.06461 A5 1.94325 -0.00021 0.00004 0.00125 0.00131 1.94455 A6 1.83759 -0.00068 0.00013 -0.00417 -0.00402 1.83357 A7 1.88723 0.00097 0.00022 0.00471 0.00476 1.89199 A8 2.22660 0.00053 -0.00004 0.00491 0.00495 2.23155 A9 2.16887 -0.00150 -0.00020 -0.00928 -0.00940 2.15947 A10 1.94848 -0.00025 -0.00045 -0.00056 -0.00098 1.94750 A11 2.17352 -0.00005 0.00013 -0.00261 -0.00220 2.17132 A12 2.16100 0.00029 -0.00043 0.00348 0.00333 2.16433 A13 1.88812 0.00058 0.00025 0.00222 0.00232 1.89045 A14 2.09956 -0.00145 -0.00031 -0.00846 -0.00881 2.09076 A15 2.29540 0.00088 0.00000 0.00658 0.00655 2.30195 A16 1.89171 -0.00015 -0.00003 -0.00043 -0.00046 1.89126 A17 2.17617 -0.00002 -0.00003 -0.00010 -0.00013 2.17604 A18 2.21530 0.00017 0.00005 0.00053 0.00058 2.21588 D1 0.04482 -0.00018 -0.00097 -0.02659 -0.02759 0.01723 D2 -3.12935 -0.00000 0.00074 -0.01522 -0.01441 3.13943 D3 2.35683 -0.00069 -0.00018 -0.04232 -0.04251 2.31432 D4 -0.81734 -0.00051 0.00153 -0.03095 -0.02933 -0.84667 D5 -1.95934 -0.00029 -0.00061 -0.03514 -0.03580 -1.99514 D6 1.14968 -0.00012 0.00110 -0.02377 -0.02263 1.12705 D7 -0.02789 -0.00017 0.00037 0.01777 0.01810 -0.00979 D8 3.11437 -0.00031 -0.00025 0.01977 0.01952 3.13389 D9 -2.32627 0.00064 -0.00062 0.03690 0.03626 -2.29001 D10 0.81599 0.00049 -0.00124 0.03890 0.03767 0.85366 D11 1.82288 0.00145 -0.00102 0.04431 0.04326 1.86614 D12 -1.31805 0.00130 -0.00164 0.04631 0.04468 -1.27337 D13 -0.04584 0.00046 0.00121 0.02609 0.02735 -0.01849 D14 3.07560 -0.00009 -0.00432 0.04261 0.03838 3.11397 D15 3.12699 0.00025 -0.00043 0.01487 0.01453 3.14152 D16 -0.03476 -0.00030 -0.00595 0.03139 0.02555 -0.00921 D17 0.02807 -0.00061 -0.00099 -0.01484 -0.01582 0.01225 D18 -3.09996 -0.00058 0.00027 -0.03761 -0.03723 -3.13719 D19 -3.09354 -0.00006 0.00438 -0.03114 -0.02672 -3.12026 D20 0.06161 -0.00003 0.00565 -0.05391 -0.04812 0.01349 D21 0.00285 0.00047 0.00031 -0.00340 -0.00314 -0.00029 D22 -3.13943 0.00061 0.00094 -0.00546 -0.00460 3.13916 D23 3.12880 0.00041 -0.00117 0.02269 0.02165 -3.13274 D24 -0.01348 0.00056 -0.00053 0.02063 0.02019 0.00671 Item Value Threshold Converged? Maximum Force 0.008132 0.000450 NO RMS Force 0.001413 0.000300 NO Maximum Displacement 0.088300 0.001800 NO RMS Displacement 0.023642 0.001200 NO Predicted change in Energy=-3.234644D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002344 0.039787 0.058021 2 6 0 -0.004166 0.169280 1.533384 3 7 0 1.223057 0.197222 1.942513 4 6 0 2.144162 0.070985 0.853788 5 6 0 1.444453 -0.024172 -0.278617 6 1 0 1.837979 -0.127996 -1.277063 7 1 0 3.204659 0.074019 1.046438 8 1 0 1.502576 0.304006 2.914790 9 1 0 -0.857932 0.249156 2.191100 10 1 0 -0.663844 -0.710959 -0.366715 11 35 0 -0.802012 1.801762 -0.476422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481036 0.000000 3 N 2.253376 1.293926 0.000000 4 C 2.289477 2.255399 1.431675 0.000000 5 C 1.486822 2.327933 2.243090 1.334537 0.000000 6 H 2.279779 3.373497 3.293868 2.161913 1.078210 7 H 3.356041 3.246959 2.178273 1.077858 2.205388 8 H 3.239710 2.048585 1.017278 2.171097 3.210752 9 H 2.307789 1.080689 2.096428 3.291309 3.387505 10 H 1.087016 2.195535 3.117327 3.160057 2.219089 11 Br 2.007400 2.709406 3.539309 3.666741 2.901684 6 7 8 9 10 6 H 0.000000 7 H 2.703199 0.000000 8 H 4.227381 2.537857 0.000000 9 H 4.408893 4.224402 2.469561 0.000000 10 H 2.725381 4.192674 4.061010 2.738961 0.000000 11 Br 3.366682 4.621430 4.365171 3.086970 2.518908 11 11 Br 0.000000 Stoichiometry C4H5BrN(1+) Framework group C1[X(C4H5BrN)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.320443 0.155632 0.830820 2 6 0 -0.995373 -1.093234 0.408598 3 7 0 -2.030949 -0.778315 -0.300382 4 6 0 -2.181396 0.641105 -0.411305 5 6 0 -1.179028 1.222088 0.251042 6 1 0 -1.000492 2.279898 0.359207 7 1 0 -3.006193 1.050025 -0.971905 8 1 0 -2.657565 -1.452458 -0.733670 9 1 0 -0.698148 -2.111025 0.617518 10 1 0 -0.043642 0.230193 1.879355 11 35 0 1.419432 -0.002913 -0.157793 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2616768 1.4843144 1.3378614 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 232 symmetry adapted cartesian basis functions of A symmetry. There are 218 symmetry adapted basis functions of A symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 388.1986297963 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.45D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126973/Gau-74381.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007149 -0.000864 0.003624 Ang= -0.92 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2784.09429172 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001895915 0.006190932 -0.000372897 2 6 -0.001761274 -0.002607673 0.000465504 3 7 0.000579045 -0.001059529 0.001417802 4 6 0.001154418 -0.000784327 -0.001481456 5 6 0.001296515 -0.000682710 0.000585316 6 1 -0.000031544 0.000089221 -0.000034698 7 1 0.000058772 0.000158859 0.000147967 8 1 -0.000065241 0.001138777 -0.000982221 9 1 -0.000127957 -0.000027853 0.000156109 10 1 0.000392209 -0.001308759 0.000804395 11 35 0.000400971 -0.001106937 -0.000705821 ------------------------------------------------------------------- Cartesian Forces: Max 0.006190932 RMS 0.001446482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001623382 RMS 0.000639405 Search for a local minimum. Step number 7 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -3.46D-04 DEPred=-3.23D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 3.1436D+00 4.5921D-01 Trust test= 1.07D+00 RLast= 1.53D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00951 0.01433 0.01747 0.02091 0.02433 Eigenvalues --- 0.02817 0.05289 0.08156 0.10328 0.12261 Eigenvalues --- 0.13752 0.15958 0.15971 0.16004 0.17072 Eigenvalues --- 0.22091 0.26980 0.32538 0.35109 0.35304 Eigenvalues --- 0.35540 0.36162 0.36393 0.41771 0.45464 Eigenvalues --- 0.57867 1.30755 RFO step: Lambda=-2.53330382D-04 EMin= 9.50768905D-03 Quartic linear search produced a step of 0.11158. Iteration 1 RMS(Cart)= 0.01021701 RMS(Int)= 0.00012484 Iteration 2 RMS(Cart)= 0.00010215 RMS(Int)= 0.00006950 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79875 0.00027 0.00057 0.00172 0.00232 2.80107 R2 2.80969 0.00145 0.00038 0.00478 0.00520 2.81488 R3 2.05416 0.00035 0.00022 0.00166 0.00187 2.05604 R4 3.79344 -0.00094 -0.00273 -0.01479 -0.01753 3.77591 R5 2.44517 0.00149 -0.00059 0.00092 0.00031 2.44548 R6 2.04221 0.00019 0.00006 0.00070 0.00076 2.04297 R7 2.70547 0.00113 -0.00036 0.00232 0.00192 2.70740 R8 1.92238 -0.00084 0.00220 0.00212 0.00432 1.92670 R9 2.52191 -0.00064 0.00027 -0.00105 -0.00079 2.52112 R10 2.03686 0.00008 -0.00009 -0.00001 -0.00010 2.03676 R11 2.03752 0.00001 0.00003 0.00012 0.00015 2.03767 A1 1.80339 0.00014 -0.00052 -0.00125 -0.00188 1.80151 A2 2.03630 -0.00091 -0.00091 -0.01622 -0.01733 2.01898 A3 1.75990 0.00162 0.00264 0.02359 0.02623 1.78613 A4 2.06461 -0.00044 -0.00036 -0.01030 -0.01092 2.05369 A5 1.94455 -0.00015 0.00015 0.00450 0.00455 1.94910 A6 1.83357 0.00007 -0.00045 0.00561 0.00533 1.83890 A7 1.89199 -0.00068 0.00053 -0.00033 0.00022 1.89222 A8 2.23155 0.00037 0.00055 0.00298 0.00349 2.23504 A9 2.15947 0.00030 -0.00105 -0.00286 -0.00395 2.15553 A10 1.94750 0.00047 -0.00011 0.00121 0.00108 1.94858 A11 2.17132 -0.00009 -0.00025 -0.00037 -0.00062 2.17071 A12 2.16433 -0.00039 0.00037 -0.00089 -0.00052 2.16381 A13 1.89045 -0.00039 0.00026 -0.00094 -0.00073 1.88972 A14 2.09076 0.00005 -0.00098 -0.00331 -0.00433 2.08642 A15 2.30195 0.00034 0.00073 0.00415 0.00484 2.30678 A16 1.89126 0.00045 -0.00005 0.00108 0.00109 1.89235 A17 2.17604 -0.00027 -0.00001 -0.00104 -0.00109 2.17495 A18 2.21588 -0.00018 0.00007 -0.00004 -0.00001 2.21587 D1 0.01723 0.00085 -0.00308 0.01135 0.00823 0.02547 D2 3.13943 0.00038 -0.00161 -0.00067 -0.00232 3.13711 D3 2.31432 -0.00032 -0.00474 -0.01608 -0.02070 2.29362 D4 -0.84667 -0.00079 -0.00327 -0.02810 -0.03125 -0.87792 D5 -1.99514 0.00040 -0.00399 -0.00141 -0.00550 -2.00065 D6 1.12705 -0.00007 -0.00252 -0.01343 -0.01605 1.11100 D7 -0.00979 -0.00082 0.00202 -0.00692 -0.00488 -0.01467 D8 3.13389 -0.00078 0.00218 -0.00351 -0.00130 3.13259 D9 -2.29001 0.00065 0.00405 0.02449 0.02846 -2.26155 D10 0.85366 0.00069 0.00420 0.02790 0.03204 0.88571 D11 1.86614 0.00103 0.00483 0.02096 0.02582 1.89195 D12 -1.27337 0.00107 0.00499 0.02437 0.02940 -1.24397 D13 -0.01849 -0.00061 0.00305 -0.01176 -0.00869 -0.02718 D14 3.11397 -0.00085 0.00428 -0.01850 -0.01419 3.09978 D15 3.14152 -0.00016 0.00162 -0.00043 0.00118 -3.14049 D16 -0.00921 -0.00040 0.00285 -0.00717 -0.00432 -0.01353 D17 0.01225 0.00007 -0.00177 0.00731 0.00554 0.01779 D18 -3.13719 0.00017 -0.00415 -0.00402 -0.00812 3.13788 D19 -3.12026 0.00031 -0.00298 0.01402 0.01102 -3.10924 D20 0.01349 0.00041 -0.00537 0.00268 -0.00264 0.01085 D21 -0.00029 0.00050 -0.00035 0.00055 0.00019 -0.00010 D22 3.13916 0.00046 -0.00051 -0.00297 -0.00351 3.13565 D23 -3.13274 0.00038 0.00242 0.01381 0.01628 -3.11646 D24 0.00671 0.00034 0.00225 0.01030 0.01259 0.01930 Item Value Threshold Converged? Maximum Force 0.001623 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.050862 0.001800 NO RMS Displacement 0.010193 0.001200 NO Predicted change in Energy=-1.298584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005411 0.053770 0.058243 2 6 0 -0.004404 0.167385 1.536145 3 7 0 1.223661 0.190226 1.943582 4 6 0 2.144579 0.063757 0.853388 5 6 0 1.443703 -0.019183 -0.278765 6 1 0 1.835947 -0.116802 -1.278426 7 1 0 3.204387 0.070962 1.049398 8 1 0 1.505075 0.298441 2.917548 9 1 0 -0.854608 0.249769 2.198810 10 1 0 -0.659423 -0.711052 -0.355368 11 35 0 -0.806919 1.795816 -0.503337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482263 0.000000 3 N 2.254715 1.294090 0.000000 4 C 2.292338 2.257216 1.432693 0.000000 5 C 1.489573 2.329317 2.243010 1.334120 0.000000 6 H 2.281749 3.374827 3.294009 2.161593 1.078289 7 H 3.359388 3.246931 2.176480 1.077805 2.207295 8 H 3.243001 2.050360 1.019566 2.173661 3.212642 9 H 2.311186 1.081092 2.094729 3.292398 3.390125 10 H 1.088007 2.185983 3.105395 3.150214 2.215331 11 Br 1.998126 2.730440 3.562103 3.681313 2.899991 6 7 8 9 10 6 H 0.000000 7 H 2.706778 0.000000 8 H 4.229433 2.535625 0.000000 9 H 4.411874 4.222388 2.467196 0.000000 10 H 2.726177 4.184966 4.051679 2.735891 0.000000 11 Br 3.353149 4.634294 4.392026 3.113540 2.515559 11 11 Br 0.000000 Stoichiometry C4H5BrN(1+) Framework group C1[X(C4H5BrN)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.313720 0.137899 0.816631 2 6 0 -1.012750 -1.099780 0.396379 3 7 0 -2.050256 -0.766432 -0.301567 4 6 0 -2.187590 0.656421 -0.397685 5 6 0 -1.170764 1.219976 0.256798 6 1 0 -0.977657 2.274763 0.370114 7 1 0 -3.009704 1.074518 -0.955346 8 1 0 -2.685808 -1.431234 -0.741598 9 1 0 -0.727620 -2.124552 0.589517 10 1 0 -0.050769 0.196081 1.870781 11 35 0 1.426066 -0.003190 -0.155864 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3061259 1.4731365 1.3265123 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 232 symmetry adapted cartesian basis functions of A symmetry. There are 218 symmetry adapted basis functions of A symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 387.6774248120 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.44D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126973/Gau-74381.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999982 -0.005691 -0.000141 0.002081 Ang= -0.69 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2784.09447616 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000979695 0.002833325 0.000164062 2 6 -0.000666374 -0.000371989 0.000785075 3 7 0.000204459 -0.001077846 0.002432261 4 6 0.000811798 0.000472273 -0.000761009 5 6 0.000766191 -0.000373624 0.000587905 6 1 -0.000081470 0.000086803 -0.000018955 7 1 0.000167363 -0.000388356 -0.000225682 8 1 -0.000550879 0.000317169 -0.002631320 9 1 -0.000210892 -0.000087239 -0.000258829 10 1 0.000429435 -0.000903739 0.000300523 11 35 0.000110064 -0.000506777 -0.000374029 ------------------------------------------------------------------- Cartesian Forces: Max 0.002833325 RMS 0.000938370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002632045 RMS 0.000513721 Search for a local minimum. Step number 8 out of a maximum of 63 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 6 7 8 DE= -1.84D-04 DEPred=-1.30D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 8.79D-02 DXNew= 3.1436D+00 2.6356D-01 Trust test= 1.42D+00 RLast= 8.79D-02 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00719 0.01286 0.01735 0.02083 0.02374 Eigenvalues --- 0.02902 0.04383 0.07960 0.10219 0.12173 Eigenvalues --- 0.13787 0.15939 0.15980 0.16005 0.17454 Eigenvalues --- 0.22074 0.27394 0.32511 0.35112 0.35279 Eigenvalues --- 0.35549 0.36163 0.36397 0.41675 0.52731 Eigenvalues --- 0.59102 1.30147 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-1.80419792D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.28237 -1.28237 Iteration 1 RMS(Cart)= 0.01774231 RMS(Int)= 0.00032034 Iteration 2 RMS(Cart)= 0.00025482 RMS(Int)= 0.00018316 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00018316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80107 -0.00001 0.00297 -0.00209 0.00098 2.80205 R2 2.81488 0.00063 0.00667 -0.00174 0.00502 2.81990 R3 2.05604 0.00026 0.00240 0.00035 0.00275 2.05878 R4 3.77591 -0.00038 -0.02247 0.00231 -0.02017 3.75574 R5 2.44548 0.00054 0.00040 -0.00280 -0.00244 2.44303 R6 2.04297 0.00000 0.00098 -0.00059 0.00038 2.04335 R7 2.70740 0.00087 0.00247 -0.00023 0.00212 2.70952 R8 1.92670 -0.00263 0.00554 -0.00868 -0.00313 1.92357 R9 2.52112 -0.00068 -0.00101 -0.00123 -0.00228 2.51884 R10 2.03676 0.00012 -0.00013 0.00021 0.00008 2.03684 R11 2.03767 -0.00002 0.00019 -0.00014 0.00005 2.03772 A1 1.80151 0.00022 -0.00242 0.00038 -0.00233 1.79918 A2 2.01898 -0.00038 -0.02222 0.00280 -0.02001 1.99896 A3 1.78613 0.00074 0.03363 -0.00239 0.03118 1.81731 A4 2.05369 -0.00045 -0.01400 -0.00227 -0.01695 2.03675 A5 1.94910 -0.00008 0.00584 0.00035 0.00594 1.95504 A6 1.83890 0.00011 0.00683 0.00106 0.00831 1.84721 A7 1.89222 -0.00058 0.00029 0.00024 0.00067 1.89289 A8 2.23504 -0.00006 0.00448 -0.00220 0.00217 2.23721 A9 2.15553 0.00064 -0.00506 0.00244 -0.00273 2.15280 A10 1.94858 0.00047 0.00138 0.00064 0.00197 1.95054 A11 2.17071 -0.00007 -0.00079 0.00092 0.00009 2.17080 A12 2.16381 -0.00040 -0.00067 -0.00165 -0.00235 2.16145 A13 1.88972 -0.00044 -0.00093 -0.00082 -0.00182 1.88790 A14 2.08642 0.00052 -0.00556 0.00303 -0.00256 2.08386 A15 2.30678 -0.00007 0.00620 -0.00190 0.00426 2.31105 A16 1.89235 0.00033 0.00140 0.00017 0.00173 1.89408 A17 2.17495 -0.00025 -0.00140 -0.00057 -0.00206 2.17289 A18 2.21587 -0.00008 -0.00002 0.00045 0.00034 2.21621 D1 0.02547 0.00019 0.01056 -0.01995 -0.00946 0.01600 D2 3.13711 0.00024 -0.00297 -0.00193 -0.00498 3.13213 D3 2.29362 -0.00049 -0.02654 -0.02063 -0.04684 2.24679 D4 -0.87792 -0.00045 -0.04007 -0.00262 -0.04236 -0.92028 D5 -2.00065 -0.00007 -0.00706 -0.01959 -0.02690 -2.02754 D6 1.11100 -0.00002 -0.02059 -0.00157 -0.02242 1.08858 D7 -0.01467 -0.00029 -0.00626 0.01337 0.00718 -0.00749 D8 3.13259 -0.00036 -0.00167 0.00477 0.00319 3.13578 D9 -2.26155 0.00036 0.03650 0.01093 0.04721 -2.21434 D10 0.88571 0.00028 0.04109 0.00233 0.04321 0.92892 D11 1.89195 0.00063 0.03310 0.01096 0.04415 1.93610 D12 -1.24397 0.00056 0.03770 0.00236 0.04016 -1.20382 D13 -0.02718 -0.00005 -0.01114 0.01951 0.00842 -0.01875 D14 3.09978 -0.00026 -0.01820 0.01209 -0.00606 3.09372 D15 -3.14049 -0.00008 0.00151 0.00259 0.00411 -3.13638 D16 -0.01353 -0.00028 -0.00554 -0.00482 -0.01038 -0.02391 D17 0.01779 -0.00014 0.00710 -0.01086 -0.00376 0.01402 D18 3.13788 0.00016 -0.01041 0.00229 -0.00807 3.12981 D19 -3.10924 0.00006 0.01413 -0.00350 0.01061 -3.09863 D20 0.01085 0.00036 -0.00338 0.00964 0.00630 0.01716 D21 -0.00010 0.00027 0.00024 -0.00284 -0.00264 -0.00275 D22 3.13565 0.00034 -0.00450 0.00602 0.00146 3.13712 D23 -3.11646 -0.00009 0.02088 -0.01835 0.00257 -3.11389 D24 0.01930 -0.00002 0.01614 -0.00950 0.00668 0.02598 Item Value Threshold Converged? Maximum Force 0.002632 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.074060 0.001800 NO RMS Displacement 0.017716 0.001200 NO Predicted change in Energy=-9.119300D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008224 0.071874 0.060397 2 6 0 -0.003386 0.175214 1.539562 3 7 0 1.223990 0.177790 1.945602 4 6 0 2.145311 0.057005 0.853630 5 6 0 1.443151 -0.005614 -0.277613 6 1 0 1.833075 -0.095337 -1.278947 7 1 0 3.204615 0.057039 1.052704 8 1 0 1.507529 0.280128 2.917852 9 1 0 -0.850227 0.261361 2.206374 10 1 0 -0.645891 -0.717635 -0.335815 11 35 0 -0.823356 1.781265 -0.542528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482779 0.000000 3 N 2.254677 1.292798 0.000000 4 C 2.295028 2.258622 1.433814 0.000000 5 C 1.492228 2.329655 2.241507 1.332914 0.000000 6 H 2.283021 3.374876 3.292917 2.160691 1.078315 7 H 3.362623 3.246886 2.175942 1.077848 2.208263 8 H 3.241285 2.047817 1.017908 2.171995 3.208861 9 H 2.313027 1.081295 2.092215 3.293163 3.391319 10 H 1.089461 2.174173 3.082710 3.131398 2.207817 11 Br 1.987454 2.754424 3.599104 3.706118 2.898305 6 7 8 9 10 6 H 0.000000 7 H 2.709416 0.000000 8 H 4.226119 2.531531 0.000000 9 H 4.413027 4.220716 2.462837 0.000000 10 H 2.724340 4.165873 4.027293 2.731833 0.000000 11 Br 3.334753 4.662861 4.434035 3.141224 2.513707 11 11 Br 0.000000 Stoichiometry C4H5BrN(1+) Framework group C1[X(C4H5BrN)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307256 0.115173 0.793611 2 6 0 -1.031737 -1.107542 0.370848 3 7 0 -2.080554 -0.751791 -0.296048 4 6 0 -2.199666 0.674710 -0.378079 5 6 0 -1.160518 1.215792 0.257581 6 1 0 -0.948521 2.266302 0.376944 7 1 0 -3.026785 1.106381 -0.917792 8 1 0 -2.730536 -1.401055 -0.734360 9 1 0 -0.758685 -2.139506 0.543161 10 1 0 -0.067657 0.154554 1.855669 11 35 0 1.436889 -0.003227 -0.151859 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4010958 1.4558627 1.3085173 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 232 symmetry adapted cartesian basis functions of A symmetry. There are 218 symmetry adapted basis functions of A symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 387.0037636418 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.43D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126973/Gau-74381.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999971 -0.007136 -0.000269 0.002465 Ang= -0.87 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2784.09457802 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238657 0.000445345 0.000240551 2 6 -0.001127347 -0.000062715 0.000833602 3 7 0.000744308 -0.000024553 0.001094403 4 6 0.000697908 0.000924655 0.000402781 5 6 -0.000006062 -0.000667081 -0.000253723 6 1 -0.000077353 0.000129375 -0.000042226 7 1 0.000176146 -0.000624128 -0.000468875 8 1 -0.000228545 -0.000051096 -0.001044664 9 1 -0.000332707 -0.000040898 -0.000488992 10 1 0.000224605 -0.000309180 -0.000117401 11 35 -0.000309610 0.000280275 -0.000155455 ------------------------------------------------------------------- Cartesian Forces: Max 0.001127347 RMS 0.000509601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001147476 RMS 0.000333342 Search for a local minimum. Step number 9 out of a maximum of 63 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 6 7 8 9 DE= -1.02D-04 DEPred=-9.12D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 3.1436D+00 3.7786D-01 Trust test= 1.12D+00 RLast= 1.26D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00710 0.01217 0.01739 0.02076 0.02526 Eigenvalues --- 0.02774 0.04408 0.07971 0.10025 0.12831 Eigenvalues --- 0.13848 0.15914 0.15971 0.16007 0.17947 Eigenvalues --- 0.22117 0.27280 0.32658 0.35114 0.35274 Eigenvalues --- 0.35554 0.36163 0.36397 0.41559 0.48415 Eigenvalues --- 0.57504 1.30392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-2.40830695D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13529 -0.09935 -0.03593 Iteration 1 RMS(Cart)= 0.00382523 RMS(Int)= 0.00002958 Iteration 2 RMS(Cart)= 0.00001334 RMS(Int)= 0.00002606 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80205 0.00014 0.00022 -0.00028 -0.00005 2.80199 R2 2.81990 0.00007 0.00087 -0.00076 0.00012 2.82003 R3 2.05878 0.00014 0.00044 0.00036 0.00080 2.05959 R4 3.75574 0.00042 -0.00336 0.00281 -0.00055 3.75519 R5 2.44303 0.00115 -0.00032 0.00038 0.00006 2.44309 R6 2.04335 -0.00004 0.00008 -0.00015 -0.00008 2.04328 R7 2.70952 0.00067 0.00036 0.00095 0.00129 2.71080 R8 1.92357 -0.00107 -0.00027 -0.00131 -0.00158 1.92199 R9 2.51884 0.00022 -0.00034 0.00026 -0.00008 2.51876 R10 2.03684 0.00009 0.00001 0.00009 0.00009 2.03693 R11 2.03772 0.00000 0.00001 0.00002 0.00003 2.03775 A1 1.79918 0.00040 -0.00038 0.00075 0.00033 1.79951 A2 1.99896 -0.00008 -0.00333 0.00030 -0.00312 1.99584 A3 1.81731 -0.00004 0.00516 -0.00029 0.00485 1.82216 A4 2.03675 -0.00044 -0.00269 -0.00295 -0.00573 2.03102 A5 1.95504 0.00016 0.00097 0.00228 0.00321 1.95825 A6 1.84721 0.00004 0.00132 0.00028 0.00166 1.84887 A7 1.89289 -0.00046 0.00010 -0.00025 -0.00012 1.89276 A8 2.23721 -0.00037 0.00042 -0.00212 -0.00171 2.23550 A9 2.15280 0.00084 -0.00051 0.00236 0.00183 2.15463 A10 1.95054 0.00012 0.00030 -0.00032 -0.00002 1.95052 A11 2.17080 0.00001 -0.00001 0.00068 0.00066 2.17146 A12 2.16145 -0.00013 -0.00034 -0.00035 -0.00069 2.16076 A13 1.88790 -0.00023 -0.00027 0.00002 -0.00027 1.88764 A14 2.08386 0.00067 -0.00050 0.00203 0.00152 2.08538 A15 2.31105 -0.00043 0.00075 -0.00182 -0.00108 2.30997 A16 1.89408 0.00018 0.00027 -0.00024 0.00006 1.89414 A17 2.17289 -0.00018 -0.00032 -0.00036 -0.00069 2.17220 A18 2.21621 -0.00000 0.00005 0.00060 0.00063 2.21685 D1 0.01600 0.00011 -0.00098 0.00166 0.00067 0.01667 D2 3.13213 0.00017 -0.00076 0.00135 0.00059 3.13272 D3 2.24679 -0.00020 -0.00708 -0.00135 -0.00839 2.23840 D4 -0.92028 -0.00014 -0.00685 -0.00166 -0.00846 -0.92874 D5 -2.02754 -0.00021 -0.00384 -0.00104 -0.00492 -2.03246 D6 1.08858 -0.00015 -0.00361 -0.00135 -0.00499 1.08359 D7 -0.00749 -0.00011 0.00080 -0.00086 -0.00005 -0.00754 D8 3.13578 -0.00010 0.00038 -0.00137 -0.00098 3.13480 D9 -2.21434 -0.00003 0.00741 0.00011 0.00748 -2.20686 D10 0.92892 -0.00002 0.00700 -0.00041 0.00656 0.93548 D11 1.93610 0.00012 0.00690 0.00013 0.00704 1.94315 D12 -1.20382 0.00013 0.00649 -0.00039 0.00612 -1.19770 D13 -0.01875 -0.00008 0.00083 -0.00186 -0.00103 -0.01978 D14 3.09372 0.00001 -0.00133 -0.00125 -0.00258 3.09114 D15 -3.13638 -0.00011 0.00060 -0.00149 -0.00089 -3.13728 D16 -0.02391 -0.00003 -0.00156 -0.00089 -0.00244 -0.02635 D17 0.01402 0.00001 -0.00031 0.00132 0.00101 0.01504 D18 3.12981 0.00026 -0.00138 0.00911 0.00774 3.13755 D19 -3.09863 -0.00008 0.00183 0.00070 0.00252 -3.09611 D20 0.01716 0.00017 0.00076 0.00848 0.00925 0.02641 D21 -0.00275 0.00007 -0.00035 -0.00016 -0.00052 -0.00327 D22 3.13712 0.00006 0.00007 0.00037 0.00043 3.13755 D23 -3.11389 -0.00025 0.00093 -0.00944 -0.00850 -3.12239 D24 0.02598 -0.00026 0.00136 -0.00891 -0.00754 0.01843 Item Value Threshold Converged? Maximum Force 0.001147 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.015877 0.001800 NO RMS Displacement 0.003825 0.001200 NO Predicted change in Energy=-1.204428D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007904 0.075805 0.061168 2 6 0 -0.003251 0.176388 1.540496 3 7 0 1.224140 0.177622 1.946591 4 6 0 2.145821 0.057013 0.854009 5 6 0 1.443404 -0.002734 -0.277177 6 1 0 1.832379 -0.091895 -1.278947 7 1 0 3.205313 0.048637 1.052173 8 1 0 1.508189 0.280033 2.917810 9 1 0 -0.851270 0.261709 2.205851 10 1 0 -0.640615 -0.719152 -0.333259 11 35 0 -0.829619 1.779662 -0.547497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482751 0.000000 3 N 2.254578 1.292828 0.000000 4 C 2.295099 2.259210 1.434496 0.000000 5 C 1.492293 2.329985 2.241819 1.332870 0.000000 6 H 2.282690 3.375022 3.293431 2.160999 1.078329 7 H 3.362676 3.248025 2.177537 1.077897 2.207744 8 H 3.240471 2.047484 1.017073 2.171540 3.208130 9 H 2.312032 1.081255 2.093231 3.294227 3.391296 10 H 1.089886 2.172368 3.078836 3.126702 2.204435 11 Br 1.987164 2.759182 3.606236 3.712813 2.901145 6 7 8 9 10 6 H 0.000000 7 H 2.709025 0.000000 8 H 4.225659 2.532662 0.000000 9 H 4.412576 4.222824 2.464603 0.000000 10 H 2.720933 4.159337 4.023081 2.730118 0.000000 11 Br 3.335263 4.672908 4.441012 3.144133 2.515093 11 11 Br 0.000000 Stoichiometry C4H5BrN(1+) Framework group C1[X(C4H5BrN)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307413 0.113614 0.788559 2 6 0 -1.034544 -1.108362 0.368312 3 7 0 -2.085094 -0.751420 -0.295271 4 6 0 -2.203548 0.675901 -0.375911 5 6 0 -1.161434 1.215458 0.256086 6 1 0 -0.947596 2.265531 0.376139 7 1 0 -3.035350 1.110072 -0.906441 8 1 0 -2.735907 -1.398847 -0.733129 9 1 0 -0.760505 -2.140003 0.540742 10 1 0 -0.073023 0.153689 1.852188 11 35 0 1.439705 -0.003147 -0.150997 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4166733 1.4514165 1.3041471 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 232 symmetry adapted cartesian basis functions of A symmetry. There are 218 symmetry adapted basis functions of A symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 386.7495246083 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.43D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126973/Gau-74381.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000429 0.000022 0.000114 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2784.09459481 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194233 -0.000035786 -0.000014092 2 6 -0.000981052 0.000225882 0.000608897 3 7 0.000713702 -0.000071397 0.000222425 4 6 0.000475677 0.000645354 0.000414456 5 6 -0.000083340 -0.000352865 -0.000188412 6 1 -0.000020397 0.000090445 -0.000008328 7 1 0.000104287 -0.000369338 -0.000306817 8 1 -0.000093519 -0.000116247 -0.000313012 9 1 -0.000224489 0.000028490 -0.000308589 10 1 0.000069703 -0.000044676 -0.000116718 11 35 -0.000154804 0.000000137 0.000010189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000981052 RMS 0.000327070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000943002 RMS 0.000210395 Search for a local minimum. Step number 10 out of a maximum of 63 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 6 7 8 9 10 DE= -1.68D-05 DEPred=-1.20D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 3.1436D+00 8.3353D-02 Trust test= 1.39D+00 RLast= 2.78D-02 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00657 0.01163 0.01740 0.02008 0.02265 Eigenvalues --- 0.02610 0.05111 0.07904 0.09895 0.11971 Eigenvalues --- 0.14431 0.15858 0.15975 0.16018 0.16610 Eigenvalues --- 0.22121 0.26486 0.32540 0.35099 0.35352 Eigenvalues --- 0.35550 0.36163 0.36397 0.41189 0.46068 Eigenvalues --- 0.57617 1.23254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-1.29498770D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.87907 -0.81526 -0.22290 0.15908 Iteration 1 RMS(Cart)= 0.00352857 RMS(Int)= 0.00003116 Iteration 2 RMS(Cart)= 0.00001121 RMS(Int)= 0.00002866 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80199 0.00018 -0.00035 0.00015 -0.00022 2.80177 R2 2.82003 0.00007 -0.00040 -0.00000 -0.00042 2.81961 R3 2.05959 0.00003 0.00058 -0.00007 0.00051 2.06010 R4 3.75519 0.00006 0.00102 -0.00172 -0.00070 3.75450 R5 2.44309 0.00094 -0.00016 0.00052 0.00037 2.44346 R6 2.04328 -0.00001 -0.00016 0.00008 -0.00008 2.04320 R7 2.71080 0.00029 0.00096 -0.00021 0.00077 2.71158 R8 1.92199 -0.00034 -0.00228 0.00102 -0.00125 1.92073 R9 2.51876 0.00022 -0.00009 0.00019 0.00011 2.51886 R10 2.03693 0.00005 0.00010 -0.00002 0.00009 2.03702 R11 2.03775 -0.00001 0.00000 -0.00003 -0.00002 2.03773 A1 1.79951 0.00023 0.00044 0.00014 0.00062 1.80013 A2 1.99584 0.00001 -0.00127 0.00026 -0.00092 1.99492 A3 1.82216 -0.00013 0.00208 -0.00061 0.00147 1.82363 A4 2.03102 -0.00018 -0.00438 0.00047 -0.00379 2.02722 A5 1.95825 0.00012 0.00248 0.00088 0.00340 1.96165 A6 1.84887 -0.00004 0.00114 -0.00117 -0.00010 1.84877 A7 1.89276 -0.00036 -0.00010 -0.00041 -0.00054 1.89222 A8 2.23550 -0.00021 -0.00192 -0.00024 -0.00215 2.23335 A9 2.15463 0.00057 0.00207 0.00062 0.00270 2.15733 A10 1.95052 0.00013 -0.00006 0.00035 0.00030 1.95082 A11 2.17146 -0.00006 0.00069 -0.00040 0.00029 2.17175 A12 2.16076 -0.00007 -0.00067 0.00009 -0.00058 2.16019 A13 1.88764 -0.00016 -0.00023 -0.00020 -0.00044 1.88720 A14 2.08538 0.00044 0.00186 0.00041 0.00224 2.08762 A15 2.30997 -0.00027 -0.00145 -0.00019 -0.00166 2.30830 A16 1.89414 0.00016 -0.00001 0.00011 0.00009 1.89423 A17 2.17220 -0.00010 -0.00057 0.00018 -0.00038 2.17182 A18 2.21685 -0.00006 0.00058 -0.00030 0.00029 2.21714 D1 0.01667 -0.00004 -0.00133 0.00011 -0.00121 0.01546 D2 3.13272 0.00005 0.00057 -0.00124 -0.00065 3.13206 D3 2.23840 -0.00009 -0.00707 0.00099 -0.00614 2.23225 D4 -0.92874 -0.00000 -0.00517 -0.00036 -0.00559 -0.93433 D5 -2.03246 -0.00022 -0.00516 -0.00068 -0.00580 -2.03826 D6 1.08359 -0.00013 -0.00327 -0.00202 -0.00525 1.07834 D7 -0.00754 0.00001 0.00119 -0.00024 0.00094 -0.00660 D8 3.13480 0.00001 -0.00045 0.00123 0.00077 3.13557 D9 -2.20686 -0.00006 0.00506 -0.00100 0.00409 -2.20277 D10 0.93548 -0.00006 0.00343 0.00047 0.00392 0.93940 D11 1.94315 0.00003 0.00490 -0.00051 0.00438 1.94752 D12 -1.19770 0.00003 0.00326 0.00096 0.00421 -1.19349 D13 -0.01978 0.00005 0.00102 0.00005 0.00106 -0.01872 D14 3.09114 0.00009 -0.00040 0.00175 0.00136 3.09250 D15 -3.13728 -0.00002 -0.00071 0.00133 0.00062 -3.13665 D16 -0.02635 0.00002 -0.00212 0.00304 0.00092 -0.02544 D17 0.01504 -0.00004 -0.00023 -0.00021 -0.00044 0.01459 D18 3.13755 0.00012 0.00758 0.00066 0.00825 -3.13738 D19 -3.09611 -0.00009 0.00114 -0.00189 -0.00075 -3.09686 D20 0.02641 0.00007 0.00895 -0.00102 0.00794 0.03435 D21 -0.00327 0.00002 -0.00066 0.00028 -0.00037 -0.00364 D22 3.13755 0.00001 0.00103 -0.00124 -0.00020 3.13735 D23 -3.12239 -0.00018 -0.00990 -0.00076 -0.01065 -3.13304 D24 0.01843 -0.00018 -0.00821 -0.00228 -0.01048 0.00795 Item Value Threshold Converged? Maximum Force 0.000943 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.015266 0.001800 NO RMS Displacement 0.003528 0.001200 NO Predicted change in Energy=-6.407925D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007132 0.077990 0.061850 2 6 0 -0.003163 0.178382 1.541074 3 7 0 1.224415 0.178115 1.947231 4 6 0 2.146586 0.057952 0.854475 5 6 0 1.443909 -0.000458 -0.276685 6 1 0 1.832373 -0.088777 -1.278716 7 1 0 3.206274 0.040558 1.051245 8 1 0 1.508636 0.278847 2.917879 9 1 0 -0.852867 0.264062 2.204159 10 1 0 -0.636236 -0.720512 -0.331931 11 35 0 -0.836208 1.776931 -0.549363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482632 0.000000 3 N 2.254195 1.293024 0.000000 4 C 2.295029 2.259943 1.434906 0.000000 5 C 1.492072 2.330289 2.241845 1.332926 0.000000 6 H 2.282258 3.375171 3.293566 2.161195 1.078318 7 H 3.362482 3.249526 2.179330 1.077943 2.207037 8 H 3.239568 2.047248 1.016409 2.171039 3.207405 9 H 2.310710 1.081213 2.094874 3.295580 3.391127 10 H 1.090156 2.171851 3.076383 3.123727 2.201939 11 Br 1.986794 2.760299 3.610452 3.717891 2.903859 6 7 8 9 10 6 H 0.000000 7 H 2.707961 0.000000 8 H 4.225087 2.534380 0.000000 9 H 4.411964 4.225612 2.467045 0.000000 10 H 2.718367 4.154190 4.020008 2.729115 0.000000 11 Br 3.336787 4.681731 4.445708 3.141805 2.514854 11 11 Br 0.000000 Stoichiometry C4H5BrN(1+) Framework group C1[X(C4H5BrN)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307677 0.114182 0.784619 2 6 0 -1.034314 -1.108669 0.366491 3 7 0 -2.087418 -0.752404 -0.293780 4 6 0 -2.207142 0.675196 -0.374888 5 6 0 -1.163301 1.215321 0.253882 6 1 0 -0.949101 2.265419 0.372966 7 1 0 -3.044340 1.110752 -0.895801 8 1 0 -2.739307 -1.399652 -0.728750 9 1 0 -0.756613 -2.139199 0.539440 10 1 0 -0.075737 0.156358 1.848980 11 35 0 1.441475 -0.002944 -0.150314 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4302230 1.4486837 1.3012795 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 232 symmetry adapted cartesian basis functions of A symmetry. There are 218 symmetry adapted basis functions of A symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 386.6134704145 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.42D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126973/Gau-74381.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000200 -0.000040 -0.000175 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2784.09460255 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025905 -0.000149106 -0.000226060 2 6 -0.000671910 0.000112512 0.000289256 3 7 0.000573352 -0.000077714 -0.000242766 4 6 0.000153279 0.000129203 0.000250983 5 6 -0.000041806 -0.000034757 -0.000144513 6 1 0.000019116 0.000005202 0.000001147 7 1 0.000027274 -0.000038092 -0.000089655 8 1 0.000026149 -0.000031779 0.000251248 9 1 -0.000059310 0.000035381 -0.000072089 10 1 -0.000005627 0.000058162 -0.000014092 11 35 -0.000046422 -0.000009011 -0.000003460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000671910 RMS 0.000193359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000624356 RMS 0.000113346 Search for a local minimum. Step number 11 out of a maximum of 63 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 6 7 8 9 10 11 DE= -7.74D-06 DEPred=-6.41D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 3.1436D+00 7.4449D-02 Trust test= 1.21D+00 RLast= 2.48D-02 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00642 0.01194 0.01723 0.01886 0.02208 Eigenvalues --- 0.02609 0.04743 0.07874 0.09912 0.11344 Eigenvalues --- 0.14400 0.15941 0.15981 0.16066 0.16287 Eigenvalues --- 0.22143 0.26592 0.32550 0.35061 0.35521 Eigenvalues --- 0.35620 0.36164 0.36396 0.41112 0.49600 Eigenvalues --- 0.58118 1.15975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-1.13367905D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45677 -0.76621 0.31617 0.01773 -0.02447 Iteration 1 RMS(Cart)= 0.00079346 RMS(Int)= 0.00000588 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80177 0.00025 -0.00002 0.00051 0.00049 2.80226 R2 2.81961 0.00011 -0.00007 0.00004 -0.00003 2.81958 R3 2.06010 -0.00003 0.00005 -0.00007 -0.00003 2.06007 R4 3.75450 0.00001 -0.00071 0.00097 0.00026 3.75476 R5 2.44346 0.00062 0.00014 0.00041 0.00055 2.44401 R6 2.04320 0.00001 0.00001 -0.00003 -0.00002 2.04317 R7 2.71158 0.00001 0.00002 -0.00012 -0.00011 2.71147 R8 1.92073 0.00024 0.00000 0.00034 0.00034 1.92108 R9 2.51886 0.00019 0.00004 0.00018 0.00021 2.51908 R10 2.03702 0.00001 0.00001 -0.00000 0.00001 2.03702 R11 2.03773 0.00001 -0.00001 0.00003 0.00002 2.03774 A1 1.80013 0.00004 0.00012 -0.00008 0.00003 1.80016 A2 1.99492 -0.00000 -0.00001 -0.00010 -0.00013 1.99480 A3 1.82363 -0.00003 0.00002 0.00008 0.00010 1.82373 A4 2.02722 0.00000 -0.00034 0.00000 -0.00036 2.02686 A5 1.96165 0.00002 0.00071 0.00013 0.00083 1.96248 A6 1.84877 -0.00004 -0.00037 -0.00002 -0.00037 1.84840 A7 1.89222 -0.00016 -0.00020 -0.00002 -0.00022 1.89200 A8 2.23335 -0.00001 -0.00035 -0.00006 -0.00041 2.23294 A9 2.15733 0.00018 0.00055 0.00008 0.00063 2.15796 A10 1.95082 0.00004 0.00018 -0.00011 0.00007 1.95089 A11 2.17175 -0.00006 -0.00009 -0.00013 -0.00022 2.17153 A12 2.16019 0.00002 -0.00008 0.00024 0.00016 2.16035 A13 1.88720 -0.00001 -0.00015 0.00020 0.00005 1.88725 A14 2.08762 0.00010 0.00043 0.00007 0.00050 2.08812 A15 2.30830 -0.00009 -0.00028 -0.00026 -0.00054 2.30777 A16 1.89423 0.00010 0.00006 0.00002 0.00008 1.89431 A17 2.17182 -0.00003 0.00000 0.00008 0.00008 2.17190 A18 2.21714 -0.00007 -0.00006 -0.00009 -0.00016 2.21698 D1 0.01546 -0.00004 -0.00062 0.00005 -0.00057 0.01489 D2 3.13206 -0.00001 -0.00057 -0.00016 -0.00074 3.13133 D3 2.23225 -0.00000 -0.00103 -0.00007 -0.00109 2.23117 D4 -0.93433 0.00002 -0.00098 -0.00028 -0.00125 -0.93558 D5 -2.03826 -0.00007 -0.00144 -0.00009 -0.00154 -2.03980 D6 1.07834 -0.00004 -0.00140 -0.00030 -0.00171 1.07663 D7 -0.00660 0.00001 0.00037 -0.00021 0.00017 -0.00644 D8 3.13557 0.00001 0.00064 -0.00011 0.00053 3.13611 D9 -2.20277 -0.00002 0.00057 -0.00002 0.00054 -2.20223 D10 0.93940 -0.00002 0.00084 0.00008 0.00091 0.94031 D11 1.94752 0.00001 0.00075 -0.00011 0.00064 1.94817 D12 -1.19349 0.00001 0.00102 -0.00001 0.00101 -1.19247 D13 -0.01872 0.00004 0.00065 0.00011 0.00076 -0.01796 D14 3.09250 0.00004 0.00103 0.00017 0.00120 3.09370 D15 -3.13665 0.00002 0.00062 0.00032 0.00093 -3.13572 D16 -0.02544 0.00002 0.00100 0.00038 0.00138 -0.02406 D17 0.01459 -0.00003 -0.00041 -0.00025 -0.00066 0.01394 D18 -3.13738 -0.00000 0.00112 -0.00014 0.00098 -3.13640 D19 -3.09686 -0.00003 -0.00078 -0.00030 -0.00109 -3.09795 D20 0.03435 -0.00000 0.00074 -0.00019 0.00055 0.03490 D21 -0.00364 0.00001 -0.00002 0.00027 0.00025 -0.00339 D22 3.13735 0.00001 -0.00030 0.00018 -0.00013 3.13722 D23 -3.13304 -0.00003 -0.00182 0.00014 -0.00168 -3.13472 D24 0.00795 -0.00002 -0.00210 0.00004 -0.00206 0.00589 Item Value Threshold Converged? Maximum Force 0.000624 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.003131 0.001800 NO RMS Displacement 0.000793 0.001200 YES Predicted change in Energy=-5.375745D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007018 0.078227 0.061791 2 6 0 -0.003199 0.178882 1.541259 3 7 0 1.224688 0.178042 1.947407 4 6 0 2.146776 0.058235 0.854620 5 6 0 1.444035 -0.000191 -0.276632 6 1 0 1.832669 -0.088182 -1.278636 7 1 0 3.206534 0.039476 1.050913 8 1 0 1.508839 0.277819 2.918364 9 1 0 -0.853207 0.265234 2.203847 10 1 0 -0.635665 -0.720729 -0.331762 11 35 0 -0.837865 1.776274 -0.549953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482893 0.000000 3 N 2.254465 1.293315 0.000000 4 C 2.295171 2.260182 1.434847 0.000000 5 C 1.492057 2.330511 2.241926 1.333038 0.000000 6 H 2.282298 3.375431 3.293610 2.161222 1.078327 7 H 3.362556 3.249962 2.179590 1.077947 2.206888 8 H 3.240011 2.047551 1.016590 2.171226 3.207724 9 H 2.310717 1.081201 2.095475 3.295932 3.391246 10 H 1.090142 2.171985 3.076250 3.123502 2.201673 11 Br 1.986932 2.760705 3.611825 3.719215 2.904754 6 7 8 9 10 6 H 0.000000 7 H 2.707508 0.000000 8 H 4.225356 2.535024 0.000000 9 H 4.412088 4.226313 2.467784 0.000000 10 H 2.718337 4.153576 4.019865 2.729242 0.000000 11 Br 3.337502 4.683631 4.447652 3.141161 2.514659 11 11 Br 0.000000 Stoichiometry C4H5BrN(1+) Framework group C1[X(C4H5BrN)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307740 0.114482 0.783927 2 6 0 -1.034292 -1.108824 0.366057 3 7 0 -2.088288 -0.752543 -0.293353 4 6 0 -2.208021 0.674980 -0.374771 5 6 0 -1.163859 1.215358 0.253486 6 1 0 -0.949726 2.265542 0.372013 7 1 0 -3.046043 1.110919 -0.894044 8 1 0 -2.740895 -1.400133 -0.727155 9 1 0 -0.755532 -2.139120 0.538620 10 1 0 -0.075925 0.156888 1.848293 11 35 0 1.441989 -0.002922 -0.150184 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4325727 1.4478123 1.3004298 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 232 symmetry adapted cartesian basis functions of A symmetry. There are 218 symmetry adapted basis functions of A symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 386.5523262227 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.42D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126973/Gau-74381.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000063 -0.000015 -0.000033 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2784.09460340 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024947 -0.000058929 -0.000086321 2 6 -0.000357699 0.000056585 0.000134963 3 7 0.000276955 -0.000034973 -0.000146599 4 6 0.000066128 -0.000016406 0.000117471 5 6 -0.000011033 0.000066826 -0.000071755 6 1 0.000010717 -0.000017045 0.000005466 7 1 0.000015703 0.000013720 -0.000040627 8 1 0.000000931 -0.000005136 0.000097742 9 1 -0.000020940 0.000004634 -0.000015558 10 1 -0.000020868 0.000034320 0.000000750 11 35 0.000015159 -0.000043596 0.000004468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357699 RMS 0.000096149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285686 RMS 0.000052607 Search for a local minimum. Step number 12 out of a maximum of 63 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 6 7 8 9 10 11 12 DE= -8.54D-07 DEPred=-5.38D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 5.44D-03 DXMaxT set to 1.87D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00628 0.01190 0.01704 0.02102 0.02269 Eigenvalues --- 0.02637 0.04434 0.07780 0.09951 0.11737 Eigenvalues --- 0.14298 0.15652 0.15967 0.16009 0.16459 Eigenvalues --- 0.22214 0.26491 0.32611 0.33499 0.35171 Eigenvalues --- 0.35558 0.36164 0.36390 0.41008 0.46795 Eigenvalues --- 0.57574 0.80237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 RFO step: Lambda=-3.48476100D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98342 0.20546 -0.37169 0.19176 0.00114 RFO-DIIS coefs: -0.01010 Iteration 1 RMS(Cart)= 0.00029108 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80226 0.00010 -0.00001 0.00030 0.00029 2.80255 R2 2.81958 0.00005 -0.00000 -0.00000 -0.00000 2.81958 R3 2.06007 -0.00001 -0.00001 -0.00003 -0.00003 2.06004 R4 3.75476 -0.00004 -0.00039 0.00020 -0.00019 3.75457 R5 2.44401 0.00029 0.00003 0.00032 0.00035 2.44436 R6 2.04317 0.00001 0.00001 -0.00001 0.00000 2.04317 R7 2.71147 -0.00000 -0.00005 -0.00008 -0.00013 2.71133 R8 1.92108 0.00009 0.00006 0.00015 0.00022 1.92129 R9 2.51908 0.00007 0.00000 0.00010 0.00010 2.51918 R10 2.03702 0.00001 -0.00000 0.00001 0.00001 2.03703 R11 2.03774 0.00000 -0.00001 0.00001 0.00001 2.03775 A1 1.80016 0.00004 0.00002 0.00010 0.00011 1.80027 A2 1.99480 -0.00001 0.00005 -0.00007 -0.00003 1.99476 A3 1.82373 -0.00001 -0.00007 0.00002 -0.00005 1.82368 A4 2.02686 0.00001 0.00007 0.00010 0.00016 2.02702 A5 1.96248 -0.00002 0.00014 -0.00004 0.00010 1.96258 A6 1.84840 -0.00001 -0.00019 -0.00011 -0.00029 1.84810 A7 1.89200 -0.00011 -0.00007 -0.00022 -0.00029 1.89172 A8 2.23294 0.00003 -0.00003 0.00005 0.00001 2.23295 A9 2.15796 0.00008 0.00010 0.00018 0.00027 2.15823 A10 1.95089 0.00005 0.00009 0.00009 0.00017 1.95107 A11 2.17153 -0.00005 -0.00007 -0.00020 -0.00027 2.17126 A12 2.16035 0.00000 -0.00001 0.00012 0.00011 2.16045 A13 1.88725 -0.00002 -0.00006 0.00006 0.00000 1.88725 A14 2.08812 0.00005 0.00007 0.00018 0.00026 2.08838 A15 2.30777 -0.00003 -0.00002 -0.00025 -0.00026 2.30751 A16 1.89431 0.00004 0.00003 -0.00003 0.00001 1.89431 A17 2.17190 -0.00001 0.00003 0.00009 0.00011 2.17201 A18 2.21698 -0.00003 -0.00006 -0.00006 -0.00012 2.21686 D1 0.01489 -0.00002 -0.00034 -0.00006 -0.00041 0.01449 D2 3.13133 -0.00001 -0.00029 -0.00014 -0.00043 3.13090 D3 2.23117 0.00002 -0.00024 0.00009 -0.00014 2.23103 D4 -0.93558 0.00002 -0.00018 0.00002 -0.00016 -0.93574 D5 -2.03980 -0.00001 -0.00047 -0.00007 -0.00054 -2.04035 D6 1.07663 -0.00000 -0.00041 -0.00014 -0.00056 1.07607 D7 -0.00644 0.00002 0.00020 0.00024 0.00044 -0.00600 D8 3.13611 0.00000 0.00033 -0.00018 0.00015 3.13626 D9 -2.20223 -0.00000 0.00010 0.00019 0.00029 -2.20194 D10 0.94031 -0.00002 0.00024 -0.00023 0.00000 0.94031 D11 1.94817 0.00002 0.00018 0.00030 0.00048 1.94865 D12 -1.19247 0.00001 0.00032 -0.00012 0.00020 -1.19228 D13 -0.01796 0.00002 0.00036 -0.00012 0.00024 -0.01772 D14 3.09370 0.00001 0.00051 0.00005 0.00055 3.09425 D15 -3.13572 0.00001 0.00031 -0.00005 0.00026 -3.13546 D16 -0.02406 0.00001 0.00046 0.00012 0.00058 -0.02349 D17 0.01394 -0.00001 -0.00024 0.00029 0.00006 0.01399 D18 -3.13640 -0.00001 -0.00003 0.00004 0.00001 -3.13639 D19 -3.09795 -0.00000 -0.00038 0.00013 -0.00025 -3.09820 D20 0.03490 -0.00001 -0.00017 -0.00012 -0.00029 0.03461 D21 -0.00339 -0.00001 -0.00000 -0.00032 -0.00032 -0.00371 D22 3.13722 0.00001 -0.00014 0.00012 -0.00002 3.13720 D23 -3.13472 -0.00000 -0.00024 -0.00003 -0.00027 -3.13499 D24 0.00589 0.00001 -0.00038 0.00041 0.00003 0.00591 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000927 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-1.725894D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4829 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.4921 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,11) 1.9869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2933 -DE/DX = 0.0003 ! ! R6 R(2,9) 1.0812 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4348 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0166 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.333 -DE/DX = 0.0001 ! ! R10 R(4,7) 1.0779 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0783 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.1414 -DE/DX = 0.0 ! ! A2 A(2,1,10) 114.2934 -DE/DX = 0.0 ! ! A3 A(2,1,11) 104.4918 -DE/DX = 0.0 ! ! A4 A(5,1,10) 116.1304 -DE/DX = 0.0 ! ! A5 A(5,1,11) 112.4419 -DE/DX = 0.0 ! ! A6 A(10,1,11) 105.9054 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.4039 -DE/DX = -0.0001 ! ! A8 A(1,2,9) 127.9379 -DE/DX = 0.0 ! ! A9 A(3,2,9) 123.6419 -DE/DX = 0.0001 ! ! A10 A(2,3,4) 111.7779 -DE/DX = 0.0 ! ! A11 A(2,3,8) 124.4196 -DE/DX = 0.0 ! ! A12 A(4,3,8) 123.7788 -DE/DX = 0.0 ! ! A13 A(3,4,5) 108.1314 -DE/DX = 0.0 ! ! A14 A(3,4,7) 119.6407 -DE/DX = 0.0001 ! ! A15 A(5,4,7) 132.2254 -DE/DX = 0.0 ! ! A16 A(1,5,4) 108.5359 -DE/DX = 0.0 ! ! A17 A(1,5,6) 124.4406 -DE/DX = 0.0 ! ! A18 A(4,5,6) 127.0235 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.8534 -DE/DX = 0.0 ! ! D2 D(5,1,2,9) 179.4119 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 127.8365 -DE/DX = 0.0 ! ! D4 D(10,1,2,9) -53.605 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -116.8722 -DE/DX = 0.0 ! ! D6 D(11,1,2,9) 61.6863 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) -0.3688 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) 179.6856 -DE/DX = 0.0 ! ! D9 D(10,1,5,4) -126.1786 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) 53.8758 -DE/DX = 0.0 ! ! D11 D(11,1,5,4) 111.6218 -DE/DX = 0.0 ! ! D12 D(11,1,5,6) -68.3237 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -1.0292 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) 177.2557 -DE/DX = 0.0 ! ! D15 D(9,2,3,4) -179.6636 -DE/DX = 0.0 ! ! D16 D(9,2,3,8) -1.3787 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.7985 -DE/DX = 0.0 ! ! D18 D(2,3,4,7) -179.7025 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) -177.4994 -DE/DX = 0.0 ! ! D20 D(8,3,4,7) 1.9996 -DE/DX = 0.0 ! ! D21 D(3,4,5,1) -0.1944 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) 179.7494 -DE/DX = 0.0 ! ! D23 D(7,4,5,1) -179.6063 -DE/DX = 0.0 ! ! D24 D(7,4,5,6) 0.3374 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007018 0.078227 0.061791 2 6 0 -0.003199 0.178882 1.541259 3 7 0 1.224688 0.178042 1.947407 4 6 0 2.146776 0.058235 0.854620 5 6 0 1.444035 -0.000191 -0.276632 6 1 0 1.832669 -0.088182 -1.278636 7 1 0 3.206534 0.039476 1.050913 8 1 0 1.508839 0.277819 2.918364 9 1 0 -0.853207 0.265234 2.203847 10 1 0 -0.635665 -0.720729 -0.331762 11 35 0 -0.837865 1.776274 -0.549953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482893 0.000000 3 N 2.254465 1.293315 0.000000 4 C 2.295171 2.260182 1.434847 0.000000 5 C 1.492057 2.330511 2.241926 1.333038 0.000000 6 H 2.282298 3.375431 3.293610 2.161222 1.078327 7 H 3.362556 3.249962 2.179590 1.077947 2.206888 8 H 3.240011 2.047551 1.016590 2.171226 3.207724 9 H 2.310717 1.081201 2.095475 3.295932 3.391246 10 H 1.090142 2.171985 3.076250 3.123502 2.201673 11 Br 1.986932 2.760705 3.611825 3.719215 2.904754 6 7 8 9 10 6 H 0.000000 7 H 2.707508 0.000000 8 H 4.225356 2.535024 0.000000 9 H 4.412088 4.226313 2.467784 0.000000 10 H 2.718337 4.153576 4.019865 2.729242 0.000000 11 Br 3.337502 4.683631 4.447652 3.141161 2.514659 11 11 Br 0.000000 Stoichiometry C4H5BrN(1+) Framework group C1[X(C4H5BrN)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307740 0.114482 0.783927 2 6 0 -1.034292 -1.108824 0.366057 3 7 0 -2.088288 -0.752543 -0.293353 4 6 0 -2.208021 0.674980 -0.374771 5 6 0 -1.163859 1.215358 0.253486 6 1 0 -0.949726 2.265542 0.372013 7 1 0 -3.046043 1.110919 -0.894044 8 1 0 -2.740895 -1.400133 -0.727155 9 1 0 -0.755532 -2.139120 0.538620 10 1 0 -0.075925 0.156888 1.848293 11 35 0 1.441989 -0.002922 -0.150184 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4325727 1.4478123 1.3004298 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.99933 -62.65308 -56.47383 -56.46865 -56.46849 Alpha occ. eigenvalues -- -14.62438 -10.47858 -10.44522 -10.42420 -10.39268 Alpha occ. eigenvalues -- -8.87122 -6.70486 -6.68845 -6.68790 -2.81447 Alpha occ. eigenvalues -- -2.81004 -2.80960 -2.79658 -2.79658 -1.24016 Alpha occ. eigenvalues -- -1.03923 -0.98443 -0.93226 -0.82867 -0.81160 Alpha occ. eigenvalues -- -0.78531 -0.69118 -0.66630 -0.65225 -0.62660 Alpha occ. eigenvalues -- -0.61313 -0.57430 -0.48693 -0.46261 -0.45465 Alpha virt. eigenvalues -- -0.30192 -0.19713 -0.17532 -0.15638 -0.12330 Alpha virt. eigenvalues -- -0.11666 -0.10782 -0.10035 -0.09524 -0.09004 Alpha virt. eigenvalues -- -0.07074 -0.06148 -0.04909 -0.04569 -0.03836 Alpha virt. eigenvalues -- -0.03240 -0.02736 -0.02631 -0.01285 -0.00810 Alpha virt. eigenvalues -- 0.00481 0.01270 0.03228 0.03476 0.03753 Alpha virt. eigenvalues -- 0.04444 0.05107 0.06592 0.07308 0.08189 Alpha virt. eigenvalues -- 0.09497 0.10368 0.11347 0.13387 0.14245 Alpha virt. eigenvalues -- 0.16283 0.18720 0.19684 0.20791 0.21421 Alpha virt. eigenvalues -- 0.23315 0.24120 0.26488 0.27007 0.28385 Alpha virt. eigenvalues -- 0.29602 0.32685 0.32969 0.35225 0.37266 Alpha virt. eigenvalues -- 0.38355 0.39668 0.40354 0.42135 0.42540 Alpha virt. eigenvalues -- 0.44227 0.47020 0.48215 0.49218 0.51362 Alpha virt. eigenvalues -- 0.52695 0.53993 0.57956 0.59143 0.59971 Alpha virt. eigenvalues -- 0.61452 0.62165 0.63923 0.64678 0.67056 Alpha virt. eigenvalues -- 0.70636 0.74338 0.77775 0.79034 0.82650 Alpha virt. eigenvalues -- 0.88423 0.92140 0.96694 0.99436 1.00848 Alpha virt. eigenvalues -- 1.04329 1.05951 1.07736 1.09348 1.12029 Alpha virt. eigenvalues -- 1.14786 1.15125 1.18478 1.23647 1.25432 Alpha virt. eigenvalues -- 1.29113 1.32551 1.32943 1.45574 1.48647 Alpha virt. eigenvalues -- 1.53325 1.54156 1.62884 1.65467 1.66658 Alpha virt. eigenvalues -- 1.69162 1.72435 1.74976 1.81354 1.83166 Alpha virt. eigenvalues -- 1.85409 1.86460 1.90391 1.92920 1.94528 Alpha virt. eigenvalues -- 2.01978 2.11621 2.15823 2.17568 2.26531 Alpha virt. eigenvalues -- 2.30304 2.33144 2.45889 2.49336 2.52193 Alpha virt. eigenvalues -- 2.56958 2.59957 2.61643 2.64256 2.68678 Alpha virt. eigenvalues -- 2.73256 2.75917 2.81124 2.84673 2.90931 Alpha virt. eigenvalues -- 2.93018 2.99774 3.09384 3.14053 3.15522 Alpha virt. eigenvalues -- 3.16523 3.19795 3.24140 3.29217 3.32288 Alpha virt. eigenvalues -- 3.33343 3.34476 3.38513 3.39500 3.43735 Alpha virt. eigenvalues -- 3.44510 3.47914 3.49242 3.50856 3.63898 Alpha virt. eigenvalues -- 3.66524 3.68892 3.78635 3.81542 4.19769 Alpha virt. eigenvalues -- 4.23899 4.50828 4.69924 4.71785 4.75072 Alpha virt. eigenvalues -- 5.02870 5.05512 5.27633 5.36229 6.04258 Alpha virt. eigenvalues -- 6.04404 6.12577 6.13556 6.19341 6.68661 Alpha virt. eigenvalues -- 7.39868 7.41249 7.58617 23.53550 23.68044 Alpha virt. eigenvalues -- 23.75804 24.01309 35.35047 47.88652 289.60136 Alpha virt. eigenvalues -- 289.61454 289.819841020.71318 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.080367 0.177442 -0.030964 0.016374 0.252288 -0.035873 2 C 0.177442 5.095693 0.422379 -0.088259 0.029029 0.010941 3 N -0.030964 0.422379 6.095796 0.275727 -0.035636 0.005971 4 C 0.016374 -0.088259 0.275727 4.996962 0.488937 -0.037902 5 C 0.252288 0.029029 -0.035636 0.488937 4.955784 0.426469 6 H -0.035873 0.010941 0.005971 -0.037902 0.426469 0.471111 7 H 0.000730 0.010425 -0.028899 0.390335 -0.006655 -0.001944 8 H 0.006816 -0.037917 0.384850 -0.029610 0.004690 -0.000093 9 H -0.003716 0.391965 -0.025392 0.012436 -0.004569 -0.000014 10 H 0.451035 -0.048606 0.006657 0.003659 -0.053140 -0.002323 11 Br 0.217724 0.003500 0.002412 -0.004000 -0.009337 -0.003968 7 8 9 10 11 1 C 0.000730 0.006816 -0.003716 0.451035 0.217724 2 C 0.010425 -0.037917 0.391965 -0.048606 0.003500 3 N -0.028899 0.384850 -0.025392 0.006657 0.002412 4 C 0.390335 -0.029610 0.012436 0.003659 -0.004000 5 C -0.006655 0.004690 -0.004569 -0.053140 -0.009337 6 H -0.001944 -0.000093 -0.000014 -0.002323 -0.003968 7 H 0.460487 -0.001637 -0.000058 -0.000149 -0.000393 8 H -0.001637 0.361452 -0.002559 -0.000174 -0.000006 9 H -0.000058 -0.002559 0.430887 -0.002053 -0.003324 10 H -0.000149 -0.000174 -0.002053 0.474681 -0.036797 11 Br -0.000393 -0.000006 -0.003324 -0.036797 34.663129 Mulliken charges: 1 1 C -0.132224 2 C 0.033408 3 N -0.072900 4 C -0.024660 5 C -0.047860 6 H 0.167626 7 H 0.177758 8 H 0.314188 9 H 0.206395 10 H 0.207211 11 Br 0.171059 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.074987 2 C 0.239803 3 N 0.241288 4 C 0.153098 5 C 0.119766 11 Br 0.171059 Electronic spatial extent (au): = 840.2215 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.8295 Y= -1.7706 Z= 0.5112 Tot= 7.0738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.8649 YY= -34.4138 ZZ= -42.1600 XY= 3.7953 XZ= 3.8584 YZ= 0.4528 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.9480 YY= -0.6009 ZZ= -8.3471 XY= 3.7953 XZ= 3.8584 YZ= 0.4528 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9826 YYY= -7.2833 ZZZ= -0.1736 XYY= -5.5036 XXY= -9.5753 XXZ= -22.8964 XZZ= 9.7228 YZZ= -2.0846 YYZ= -0.7946 XYZ= -0.9937 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -504.8046 YYYY= -151.6675 ZZZZ= -89.2900 XXXY= 27.5905 XXXZ= 41.5955 YYYX= 15.2626 YYYZ= 1.2994 ZZZX= 0.1222 ZZZY= 2.1002 XXYY= -112.3759 XXZZ= -117.6641 YYZZ= -48.1836 XXYZ= 3.4709 YYXZ= 6.6838 ZZXY= 4.7511 N-N= 3.865523262227D+02 E-N=-7.400099338201D+03 KE= 2.780420572564D+03 B after Tr= 0.013930 0.076616 0.134307 Rot= 0.997309 -0.068680 -0.014887 0.020900 Ang= -8.41 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,4,B6,5,A5,1,D4,0 H,3,B7,2,A6,1,D5,0 H,2,B8,3,A7,4,D6,0 H,1,B9,2,A8,3,D7,0 Br,1,B10,2,A9,3,D8,0 Variables: B1=1.48289294 B2=1.29331509 B3=1.43484654 B4=1.49205749 B5=1.0783269 B6=1.07794667 B7=1.01658969 B8=1.08120061 B9=1.09014243 B10=1.98693177 A1=108.40386616 A2=111.77790965 A3=103.1413987 A4=124.44055596 A5=132.22541584 A6=124.41964352 A7=123.64193935 A8=114.2933616 A9=104.49177692 D1=-1.02915465 D2=0.85341513 D3=179.68562804 D4=-179.60632947 D5=177.25574236 D6=-179.66359012 D7=127.83652937 D8=-116.87221713 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-311+G(2d,p)\C4H5Br1N1(1+)\BESSELMAN \03-Apr-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C4H 5NBr(+1) 3-position bromonium arenium pyrrole\\1,1\C,-0.0070183882,0.0 782272695,0.0617908359\C,-0.0031985851,0.1788823835,1.541258791\N,1.22 46884225,0.1780421839,1.9474074286\C,2.1467763016,0.0582354643,0.85461 97598\C,1.4440349683,-0.0001906613,-0.2766324943\H,1.8326685548,-0.088 1816521,-1.2786356949\H,3.2065337638,0.0394757131,1.0509134399\H,1.508 8391259,0.2778190623,2.9183644589\H,-0.8532073912,0.2652344327,2.20384 69818\H,-0.6356649208,-0.7207285388,-0.3317617956\Br,-0.8378647607,1.7 762736879,-0.5499529988\\Version=ES64L-G16RevC.01\State=1-A\HF=-2784.0 946034\RMSD=6.253e-09\RMSF=9.615e-05\Dipole=1.3551274,-1.4708965,1.935 2966\Quadrupole=1.1179178,-5.5563857,4.4384679,-2.9137709,3.9299234,-2 .8184304\PG=C01 [X(C4H5Br1N1)]\\@ The archive entry for this job was punched. SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 26 minutes 26.3 seconds. Elapsed time: 0 days 0 hours 26 minutes 32.7 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 09:52:16 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/126973/Gau-74381.chk" ------------------------------------------------ C4H5NBr(+1) 3-position bromonium arenium pyrrole ------------------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0070183882,0.0782272695,0.0617908359 C,0,-0.0031985851,0.1788823835,1.541258791 N,0,1.2246884225,0.1780421839,1.9474074286 C,0,2.1467763016,0.0582354643,0.8546197598 C,0,1.4440349683,-0.0001906613,-0.2766324943 H,0,1.8326685548,-0.0881816521,-1.2786356949 H,0,3.2065337638,0.0394757131,1.0509134399 H,0,1.5088391259,0.2778190623,2.9183644589 H,0,-0.8532073912,0.2652344327,2.2038469818 H,0,-0.6356649208,-0.7207285388,-0.3317617956 Br,0,-0.8378647607,1.7762736879,-0.5499529988 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4829 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4921 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.9869 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2933 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0812 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4348 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0166 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.333 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.0779 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0783 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 103.1414 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 114.2934 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 104.4918 calculate D2E/DX2 analytically ! ! A4 A(5,1,10) 116.1304 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 112.4419 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 105.9054 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.4039 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 127.9379 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 123.6419 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.7779 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 124.4196 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 123.7788 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 108.1314 calculate D2E/DX2 analytically ! ! A14 A(3,4,7) 119.6407 calculate D2E/DX2 analytically ! ! A15 A(5,4,7) 132.2254 calculate D2E/DX2 analytically ! ! A16 A(1,5,4) 108.5359 calculate D2E/DX2 analytically ! ! A17 A(1,5,6) 124.4406 calculate D2E/DX2 analytically ! ! A18 A(4,5,6) 127.0235 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.8534 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,9) 179.4119 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 127.8365 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,9) -53.605 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) -116.8722 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,9) 61.6863 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) -0.3688 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,6) 179.6856 calculate D2E/DX2 analytically ! ! D9 D(10,1,5,4) -126.1786 calculate D2E/DX2 analytically ! ! D10 D(10,1,5,6) 53.8758 calculate D2E/DX2 analytically ! ! D11 D(11,1,5,4) 111.6218 calculate D2E/DX2 analytically ! ! D12 D(11,1,5,6) -68.3237 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -1.0292 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,8) 177.2557 calculate D2E/DX2 analytically ! ! D15 D(9,2,3,4) -179.6636 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,8) -1.3787 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.7985 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,7) -179.7025 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,5) -177.4994 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,7) 1.9996 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,1) -0.1944 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,6) 179.7494 calculate D2E/DX2 analytically ! ! D23 D(7,4,5,1) -179.6063 calculate D2E/DX2 analytically ! ! D24 D(7,4,5,6) 0.3374 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 -0.007018 0.078227 0.061791 2 6 0 -0.003199 0.178882 1.541259 3 7 0 1.224688 0.178042 1.947407 4 6 0 2.146776 0.058235 0.854620 5 6 0 1.444035 -0.000191 -0.276632 6 1 0 1.832669 -0.088182 -1.278636 7 1 0 3.206534 0.039476 1.050913 8 1 0 1.508839 0.277819 2.918364 9 1 0 -0.853207 0.265234 2.203847 10 1 0 -0.635665 -0.720729 -0.331762 11 35 0 -0.837865 1.776274 -0.549953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482893 0.000000 3 N 2.254465 1.293315 0.000000 4 C 2.295171 2.260182 1.434847 0.000000 5 C 1.492057 2.330511 2.241926 1.333038 0.000000 6 H 2.282298 3.375431 3.293610 2.161222 1.078327 7 H 3.362556 3.249962 2.179590 1.077947 2.206888 8 H 3.240011 2.047551 1.016590 2.171226 3.207724 9 H 2.310717 1.081201 2.095475 3.295932 3.391246 10 H 1.090142 2.171985 3.076250 3.123502 2.201673 11 Br 1.986932 2.760705 3.611825 3.719215 2.904754 6 7 8 9 10 6 H 0.000000 7 H 2.707508 0.000000 8 H 4.225356 2.535024 0.000000 9 H 4.412088 4.226313 2.467784 0.000000 10 H 2.718337 4.153576 4.019865 2.729242 0.000000 11 Br 3.337502 4.683631 4.447652 3.141161 2.514659 11 11 Br 0.000000 Stoichiometry C4H5BrN(1+) Framework group C1[X(C4H5BrN)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307740 0.114482 0.783927 2 6 0 -1.034292 -1.108824 0.366057 3 7 0 -2.088288 -0.752543 -0.293353 4 6 0 -2.208021 0.674980 -0.374771 5 6 0 -1.163859 1.215358 0.253486 6 1 0 -0.949726 2.265542 0.372013 7 1 0 -3.046043 1.110919 -0.894044 8 1 0 -2.740895 -1.400133 -0.727155 9 1 0 -0.755532 -2.139120 0.538620 10 1 0 -0.075925 0.156888 1.848293 11 35 0 1.441989 -0.002922 -0.150184 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4325727 1.4478123 1.3004298 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 232 symmetry adapted cartesian basis functions of A symmetry. There are 218 symmetry adapted basis functions of A symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 386.5523262227 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.42D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126973/Gau-74381.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2784.09460340 A.U. after 1 cycles NFock= 1 Conv=0.55D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 218 NOA= 35 NOB= 35 NVA= 183 NVB= 183 **** Warning!!: The largest alpha MO coefficient is 0.96111063D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.78D-14 2.78D-09 XBig12= 1.06D+02 6.16D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.78D-14 2.78D-09 XBig12= 2.06D+01 8.27D-01. 33 vectors produced by pass 2 Test12= 1.78D-14 2.78D-09 XBig12= 5.50D-01 9.73D-02. 33 vectors produced by pass 3 Test12= 1.78D-14 2.78D-09 XBig12= 1.60D-02 1.56D-02. 33 vectors produced by pass 4 Test12= 1.78D-14 2.78D-09 XBig12= 8.48D-05 1.02D-03. 30 vectors produced by pass 5 Test12= 1.78D-14 2.78D-09 XBig12= 1.22D-07 4.35D-05. 8 vectors produced by pass 6 Test12= 1.78D-14 2.78D-09 XBig12= 1.36D-10 1.50D-06. 3 vectors produced by pass 7 Test12= 1.78D-14 2.78D-09 XBig12= 1.77D-13 4.58D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 206 with 36 vectors. Isotropic polarizability for W= 0.000000 66.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.99933 -62.65308 -56.47383 -56.46866 -56.46849 Alpha occ. eigenvalues -- -14.62438 -10.47858 -10.44522 -10.42420 -10.39268 Alpha occ. eigenvalues -- -8.87122 -6.70486 -6.68845 -6.68790 -2.81447 Alpha occ. eigenvalues -- -2.81004 -2.80960 -2.79658 -2.79658 -1.24016 Alpha occ. eigenvalues -- -1.03923 -0.98443 -0.93226 -0.82867 -0.81160 Alpha occ. eigenvalues -- -0.78531 -0.69118 -0.66630 -0.65225 -0.62660 Alpha occ. eigenvalues -- -0.61313 -0.57430 -0.48693 -0.46261 -0.45465 Alpha virt. eigenvalues -- -0.30192 -0.19713 -0.17532 -0.15638 -0.12330 Alpha virt. eigenvalues -- -0.11666 -0.10782 -0.10035 -0.09524 -0.09004 Alpha virt. eigenvalues -- -0.07074 -0.06148 -0.04909 -0.04569 -0.03836 Alpha virt. eigenvalues -- -0.03240 -0.02736 -0.02631 -0.01285 -0.00810 Alpha virt. eigenvalues -- 0.00481 0.01270 0.03228 0.03476 0.03753 Alpha virt. eigenvalues -- 0.04444 0.05107 0.06592 0.07308 0.08189 Alpha virt. eigenvalues -- 0.09497 0.10368 0.11347 0.13387 0.14245 Alpha virt. eigenvalues -- 0.16283 0.18720 0.19684 0.20791 0.21421 Alpha virt. eigenvalues -- 0.23315 0.24120 0.26488 0.27007 0.28385 Alpha virt. eigenvalues -- 0.29602 0.32685 0.32969 0.35225 0.37266 Alpha virt. eigenvalues -- 0.38355 0.39668 0.40354 0.42135 0.42540 Alpha virt. eigenvalues -- 0.44227 0.47020 0.48215 0.49218 0.51362 Alpha virt. eigenvalues -- 0.52695 0.53993 0.57956 0.59143 0.59971 Alpha virt. eigenvalues -- 0.61452 0.62165 0.63923 0.64678 0.67056 Alpha virt. eigenvalues -- 0.70636 0.74338 0.77775 0.79034 0.82650 Alpha virt. eigenvalues -- 0.88423 0.92140 0.96694 0.99436 1.00848 Alpha virt. eigenvalues -- 1.04329 1.05951 1.07736 1.09348 1.12029 Alpha virt. eigenvalues -- 1.14786 1.15125 1.18478 1.23647 1.25432 Alpha virt. eigenvalues -- 1.29113 1.32551 1.32943 1.45574 1.48647 Alpha virt. eigenvalues -- 1.53325 1.54156 1.62884 1.65467 1.66658 Alpha virt. eigenvalues -- 1.69162 1.72435 1.74976 1.81354 1.83166 Alpha virt. eigenvalues -- 1.85409 1.86460 1.90391 1.92920 1.94528 Alpha virt. eigenvalues -- 2.01978 2.11621 2.15823 2.17568 2.26531 Alpha virt. eigenvalues -- 2.30304 2.33144 2.45889 2.49336 2.52193 Alpha virt. eigenvalues -- 2.56958 2.59957 2.61643 2.64256 2.68678 Alpha virt. eigenvalues -- 2.73256 2.75917 2.81124 2.84673 2.90931 Alpha virt. eigenvalues -- 2.93018 2.99774 3.09384 3.14053 3.15522 Alpha virt. eigenvalues -- 3.16523 3.19795 3.24140 3.29217 3.32288 Alpha virt. eigenvalues -- 3.33343 3.34476 3.38513 3.39500 3.43735 Alpha virt. eigenvalues -- 3.44510 3.47914 3.49242 3.50856 3.63898 Alpha virt. eigenvalues -- 3.66524 3.68892 3.78635 3.81542 4.19769 Alpha virt. eigenvalues -- 4.23899 4.50828 4.69924 4.71785 4.75072 Alpha virt. eigenvalues -- 5.02870 5.05512 5.27633 5.36229 6.04258 Alpha virt. eigenvalues -- 6.04404 6.12577 6.13556 6.19341 6.68661 Alpha virt. eigenvalues -- 7.39868 7.41249 7.58617 23.53550 23.68044 Alpha virt. eigenvalues -- 23.75804 24.01309 35.35047 47.88652 289.60136 Alpha virt. eigenvalues -- 289.61454 289.819841020.71317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.080366 0.177442 -0.030964 0.016374 0.252288 -0.035873 2 C 0.177442 5.095695 0.422379 -0.088259 0.029029 0.010941 3 N -0.030964 0.422379 6.095794 0.275727 -0.035636 0.005971 4 C 0.016374 -0.088259 0.275727 4.996961 0.488937 -0.037902 5 C 0.252288 0.029029 -0.035636 0.488937 4.955785 0.426469 6 H -0.035873 0.010941 0.005971 -0.037902 0.426469 0.471111 7 H 0.000730 0.010425 -0.028899 0.390335 -0.006655 -0.001944 8 H 0.006816 -0.037917 0.384850 -0.029610 0.004690 -0.000093 9 H -0.003716 0.391965 -0.025392 0.012436 -0.004569 -0.000014 10 H 0.451035 -0.048606 0.006657 0.003659 -0.053140 -0.002323 11 Br 0.217724 0.003500 0.002412 -0.004000 -0.009337 -0.003968 7 8 9 10 11 1 C 0.000730 0.006816 -0.003716 0.451035 0.217724 2 C 0.010425 -0.037917 0.391965 -0.048606 0.003500 3 N -0.028899 0.384850 -0.025392 0.006657 0.002412 4 C 0.390335 -0.029610 0.012436 0.003659 -0.004000 5 C -0.006655 0.004690 -0.004569 -0.053140 -0.009337 6 H -0.001944 -0.000093 -0.000014 -0.002323 -0.003968 7 H 0.460487 -0.001637 -0.000058 -0.000149 -0.000393 8 H -0.001637 0.361452 -0.002559 -0.000174 -0.000006 9 H -0.000058 -0.002559 0.430887 -0.002053 -0.003324 10 H -0.000149 -0.000174 -0.002053 0.474681 -0.036797 11 Br -0.000393 -0.000006 -0.003324 -0.036797 34.663130 Mulliken charges: 1 1 C -0.132224 2 C 0.033405 3 N -0.072898 4 C -0.024659 5 C -0.047861 6 H 0.167626 7 H 0.177758 8 H 0.314188 9 H 0.206395 10 H 0.207211 11 Br 0.171059 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.074987 2 C 0.239801 3 N 0.241290 4 C 0.153099 5 C 0.119765 11 Br 0.171059 APT charges: 1 1 C 0.037618 2 C 0.300571 3 N -0.251204 4 C 0.055253 5 C -0.032464 6 H 0.137860 7 H 0.150353 8 H 0.317863 9 H 0.148521 10 H 0.123357 11 Br 0.012273 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.160975 2 C 0.449092 3 N 0.066659 4 C 0.205606 5 C 0.105396 11 Br 0.012273 Electronic spatial extent (au): = 840.2215 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.8295 Y= -1.7706 Z= 0.5112 Tot= 7.0738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.8649 YY= -34.4138 ZZ= -42.1600 XY= 3.7954 XZ= 3.8584 YZ= 0.4528 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.9480 YY= -0.6009 ZZ= -8.3471 XY= 3.7954 XZ= 3.8584 YZ= 0.4528 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9827 YYY= -7.2833 ZZZ= -0.1736 XYY= -5.5036 XXY= -9.5752 XXZ= -22.8964 XZZ= 9.7228 YZZ= -2.0846 YYZ= -0.7946 XYZ= -0.9937 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -504.8044 YYYY= -151.6675 ZZZZ= -89.2900 XXXY= 27.5906 XXXZ= 41.5955 YYYX= 15.2626 YYYZ= 1.2994 ZZZX= 0.1222 ZZZY= 2.1002 XXYY= -112.3759 XXZZ= -117.6641 YYZZ= -48.1836 XXYZ= 3.4709 YYXZ= 6.6838 ZZXY= 4.7511 N-N= 3.865523262227D+02 E-N=-7.400099341463D+03 KE= 2.780420572247D+03 Exact polarizability: 87.113 0.624 62.375 4.336 -0.176 50.015 Approx polarizability: 143.700 5.066 100.455 6.637 0.471 83.602 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 --- -9.9304 -5.8331 0.0052 0.0060 0.0063 1.9102 Low frequencies --- 106.0728 204.7822 372.8308 Diagonal vibrational polarizability: 38.1830008 2.3466990 6.5591636 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 -- 106.0725 204.7819 372.8307 Red. masses -- 5.5945 3.8288 5.4477 Frc consts -- 0.0371 0.0946 0.4462 IR Inten -- 14.1133 1.9207 2.0550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.25 -0.02 0.21 -0.05 -0.16 0.01 0.16 2 6 -0.14 -0.04 -0.12 0.17 0.13 -0.10 -0.23 0.01 0.20 3 7 -0.28 0.00 0.13 0.09 -0.01 -0.06 -0.06 -0.00 -0.10 4 6 -0.22 0.01 0.12 -0.18 -0.03 0.11 -0.05 -0.00 -0.14 5 6 -0.03 -0.04 -0.15 -0.21 0.11 0.04 -0.24 -0.00 0.20 6 1 0.06 -0.05 -0.23 -0.43 0.15 0.15 -0.37 0.01 0.34 7 1 -0.32 0.04 0.32 -0.34 -0.13 0.27 0.07 -0.00 -0.33 8 1 -0.44 0.03 0.34 0.22 -0.09 -0.12 -0.00 -0.02 -0.16 9 1 -0.16 -0.06 -0.18 0.38 0.17 -0.21 -0.38 0.01 0.40 10 1 -0.13 -0.09 -0.21 -0.02 0.23 -0.05 0.07 0.00 0.10 11 35 0.12 0.02 0.04 0.02 -0.07 0.01 0.12 -0.00 -0.05 4 5 6 A A A Frequencies -- 577.7232 650.3933 754.3314 Red. masses -- 2.8910 2.2760 1.3494 Frc consts -- 0.5685 0.5673 0.4524 IR Inten -- 2.4491 32.7115 1.3261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.14 0.01 0.25 0.03 0.01 -0.03 2 6 0.12 0.03 -0.16 0.02 0.00 -0.05 -0.04 -0.02 0.05 3 7 -0.11 0.00 0.20 -0.06 0.01 0.05 -0.05 -0.00 0.07 4 6 0.10 -0.01 -0.18 -0.05 -0.01 0.05 0.07 -0.00 -0.09 5 6 -0.10 0.03 0.12 0.05 -0.02 -0.10 0.03 -0.01 -0.03 6 1 -0.13 0.03 0.12 0.22 -0.02 -0.40 -0.29 -0.01 0.52 7 1 0.31 -0.03 -0.55 0.05 0.01 -0.10 -0.22 0.02 0.39 8 1 -0.20 -0.02 0.37 0.26 0.01 -0.44 0.24 0.02 -0.41 9 1 0.26 0.04 -0.31 0.27 -0.00 -0.50 0.17 -0.03 -0.35 10 1 -0.00 -0.23 0.02 -0.14 0.07 0.24 0.04 0.18 -0.05 11 35 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.00 0.00 0.00 7 8 9 A A A Frequencies -- 807.5323 846.7368 858.2857 Red. masses -- 1.4433 5.6832 5.4693 Frc consts -- 0.5545 2.4007 2.3738 IR Inten -- 139.3287 1.6779 2.9046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.11 0.14 -0.21 0.09 0.30 0.11 0.15 2 6 0.04 0.01 -0.06 0.11 0.01 0.07 -0.07 0.33 -0.06 3 7 0.02 -0.01 -0.03 0.18 0.29 0.08 -0.18 -0.04 -0.13 4 6 0.04 -0.00 -0.04 -0.27 0.11 -0.17 -0.02 -0.12 -0.02 5 6 0.05 0.00 -0.06 -0.14 -0.21 -0.11 0.06 -0.29 0.03 6 1 -0.14 -0.00 0.31 -0.02 -0.28 0.14 -0.24 -0.21 -0.15 7 1 -0.27 0.01 0.48 -0.39 -0.05 -0.14 0.11 0.31 0.15 8 1 -0.35 -0.02 0.53 0.19 0.14 0.32 -0.13 -0.27 0.11 9 1 -0.05 0.03 0.18 -0.24 -0.14 -0.27 -0.05 0.35 -0.04 10 1 -0.29 -0.04 0.15 0.05 0.03 0.11 0.30 0.03 0.16 11 35 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.00 0.01 10 11 12 A A A Frequencies -- 922.4661 937.5597 963.5992 Red. masses -- 1.3051 1.8461 1.4268 Frc consts -- 0.6543 0.9561 0.7805 IR Inten -- 3.5015 21.1231 1.5547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 -0.11 -0.04 -0.07 0.03 -0.01 0.02 2 6 0.04 0.03 -0.03 0.07 0.10 0.01 0.04 0.01 -0.09 3 7 -0.02 -0.01 0.04 -0.01 -0.08 0.03 -0.03 0.07 0.06 4 6 0.04 0.02 -0.10 -0.07 0.12 0.01 0.01 -0.09 0.05 5 6 -0.06 0.00 0.08 0.06 -0.10 -0.01 0.02 0.02 -0.06 6 1 0.31 -0.01 -0.48 0.24 -0.20 0.47 -0.36 0.07 0.18 7 1 -0.34 0.02 0.51 0.13 0.25 -0.23 0.09 -0.16 -0.13 8 1 0.21 -0.05 -0.25 0.27 -0.26 -0.14 0.18 0.17 -0.39 9 1 -0.09 0.06 0.31 0.21 0.22 0.44 -0.46 -0.02 0.51 10 1 0.02 -0.22 -0.00 -0.18 -0.04 -0.06 -0.17 -0.17 0.07 11 35 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 14 15 A A A Frequencies -- 999.7174 1038.3694 1080.4669 Red. masses -- 4.1153 1.7529 1.1504 Frc consts -- 2.4233 1.1136 0.7913 IR Inten -- 3.6712 6.0550 8.1531 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.06 0.16 0.01 0.14 0.02 -0.09 -0.01 0.03 2 6 0.00 -0.11 -0.04 0.05 -0.15 -0.09 0.03 0.00 -0.03 3 7 -0.05 -0.22 -0.01 -0.02 -0.02 0.02 -0.01 0.01 -0.00 4 6 -0.11 0.25 -0.04 -0.01 0.06 -0.02 -0.01 -0.01 -0.00 5 6 -0.02 0.21 -0.10 -0.01 -0.09 0.04 0.02 0.00 -0.04 6 1 -0.33 0.28 0.08 0.17 -0.13 0.02 -0.02 -0.01 0.10 7 1 -0.10 0.25 -0.10 0.05 0.24 0.02 -0.04 -0.04 0.02 8 1 0.13 -0.44 0.00 -0.05 0.06 -0.05 -0.04 0.04 0.02 9 1 -0.13 -0.13 0.15 -0.35 -0.23 0.18 -0.01 0.02 0.11 10 1 0.20 -0.34 0.18 0.05 0.78 -0.01 0.95 -0.06 -0.23 11 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 16 17 18 A A A Frequencies -- 1142.1916 1219.2381 1277.5336 Red. masses -- 1.1734 1.1732 1.6845 Frc consts -- 0.9019 1.0276 1.6198 IR Inten -- 3.2878 6.3209 8.8533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.03 0.06 -0.01 0.03 -0.01 -0.21 0.01 2 6 0.03 -0.04 0.03 0.02 -0.06 0.02 0.00 0.08 -0.04 3 7 0.02 0.02 0.01 -0.05 0.02 -0.03 -0.03 0.00 -0.01 4 6 0.03 0.03 0.02 -0.02 0.02 -0.02 0.05 0.01 0.02 5 6 -0.03 -0.06 -0.02 -0.01 -0.01 -0.00 -0.01 0.06 0.03 6 1 -0.60 0.09 -0.36 0.02 -0.02 0.01 -0.24 0.14 -0.18 7 1 0.25 0.60 0.15 -0.10 -0.15 -0.06 -0.01 -0.18 -0.02 8 1 -0.00 0.06 -0.00 -0.36 0.44 -0.21 0.10 -0.19 0.09 9 1 0.17 0.00 0.07 0.64 0.16 0.38 0.07 0.14 0.11 10 1 0.00 -0.10 -0.04 -0.03 0.06 0.05 0.01 0.84 -0.05 11 35 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1327.8812 1465.9036 1562.0042 Red. masses -- 1.6716 1.6397 5.8834 Frc consts -- 1.7366 2.0760 8.4575 IR Inten -- 16.4371 20.7554 24.6337 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.02 -0.03 -0.04 -0.01 -0.05 -0.02 -0.05 2 6 0.06 0.03 0.03 0.08 0.12 0.05 0.33 -0.05 0.22 3 7 -0.03 0.00 -0.02 0.02 -0.13 0.01 -0.23 0.08 -0.14 4 6 -0.01 -0.13 -0.00 0.03 0.08 0.02 -0.21 -0.10 -0.12 5 6 -0.11 0.11 -0.06 -0.02 -0.03 -0.01 0.28 0.09 0.18 6 1 0.49 -0.05 0.30 -0.10 -0.02 -0.06 -0.29 0.30 -0.18 7 1 0.30 0.66 0.18 -0.05 -0.12 -0.03 -0.19 0.08 -0.12 8 1 -0.11 0.12 -0.07 -0.47 0.57 -0.30 -0.05 -0.22 -0.04 9 1 -0.05 -0.01 -0.03 -0.44 -0.07 -0.28 -0.30 -0.33 -0.20 10 1 0.01 0.11 0.02 -0.00 0.03 -0.03 -0.13 -0.02 -0.03 11 35 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1661.9864 3106.7476 3239.3369 Red. masses -- 4.5342 1.0856 1.1004 Frc consts -- 7.3791 6.1733 6.8030 IR Inten -- 43.4917 25.4812 38.0210 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.02 -0.00 -0.08 0.00 0.00 0.00 2 6 0.19 -0.05 0.13 0.00 -0.00 -0.00 0.03 -0.09 0.02 3 7 -0.21 0.09 -0.13 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 0.25 0.14 0.15 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.23 -0.08 -0.14 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 1 0.12 -0.23 0.07 -0.01 -0.01 -0.00 0.01 0.06 0.01 7 1 0.06 -0.52 0.04 0.00 -0.00 0.00 -0.01 0.01 -0.01 8 1 0.17 -0.48 0.10 0.00 0.00 -0.00 -0.01 -0.02 -0.01 9 1 -0.06 -0.19 -0.05 -0.01 0.02 -0.00 -0.26 0.95 -0.16 10 1 -0.00 -0.17 0.01 0.24 0.05 0.97 -0.01 -0.00 -0.02 11 35 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 26 27 A A A Frequencies -- 3253.2147 3271.7918 3549.3823 Red. masses -- 1.0925 1.1098 1.0827 Frc consts -- 6.8124 6.9996 8.0367 IR Inten -- 19.3728 15.7514 191.7546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 3 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.05 -0.05 -0.03 4 6 -0.04 0.02 -0.02 -0.06 0.03 -0.04 -0.00 0.00 -0.00 5 6 -0.01 -0.07 -0.01 0.02 0.05 0.01 0.00 0.00 0.00 6 1 0.16 0.80 0.09 -0.11 -0.54 -0.06 -0.00 -0.00 -0.00 7 1 0.44 -0.23 0.27 0.64 -0.33 0.40 0.01 -0.01 0.00 8 1 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.64 0.63 0.42 9 1 0.01 -0.04 0.01 -0.01 0.04 -0.01 -0.01 0.02 -0.00 10 1 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 11 35 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 35 and mass 78.91834 Molecular mass: 145.96054 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 280.562893 1246.529832 1387.803603 X 0.999850 -0.000234 0.017325 Y 0.000234 1.000000 0.000004 Z -0.017325 -0.000000 0.999850 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30871 0.06948 0.06241 Rotational constants (GHZ): 6.43257 1.44781 1.30043 Zero-point vibrational energy 222493.9 (Joules/Mol) 53.17732 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 152.61 294.64 536.42 831.21 935.77 (Kelvin) 1085.31 1161.86 1218.27 1234.88 1327.22 1348.94 1386.40 1438.37 1493.98 1554.55 1643.36 1754.21 1838.09 1910.52 2109.11 2247.38 2391.23 4469.92 4660.68 4680.65 4707.38 5106.77 Zero-point correction= 0.084743 (Hartree/Particle) Thermal correction to Energy= 0.090099 Thermal correction to Enthalpy= 0.091043 Thermal correction to Gibbs Free Energy= 0.054251 Sum of electronic and zero-point Energies= -2784.009860 Sum of electronic and thermal Energies= -2784.004504 Sum of electronic and thermal Enthalpies= -2784.003560 Sum of electronic and thermal Free Energies= -2784.040352 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.538 19.048 77.435 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.845 Rotational 0.889 2.981 27.675 Vibrational 54.761 13.087 8.915 Vibration 1 0.605 1.944 3.340 Vibration 2 0.640 1.833 2.090 Vibration 3 0.744 1.528 1.068 Vibration 4 0.934 1.079 0.490 Q Log10(Q) Ln(Q) Total Bot 0.111217D-24 -24.953830 -57.458318 Total V=0 0.106028D+15 14.025420 32.294724 Vib (Bot) 0.643408D-38 -38.191513 -87.939209 Vib (Bot) 1 0.193245D+01 0.286108 0.658787 Vib (Bot) 2 0.971896D+00 -0.012380 -0.028506 Vib (Bot) 3 0.487369D+00 -0.312142 -0.718734 Vib (Bot) 4 0.264364D+00 -0.577798 -1.330429 Vib (V=0) 0.613391D+01 0.787737 1.813832 Vib (V=0) 1 0.249608D+01 0.397259 0.914723 Vib (V=0) 2 0.159297D+01 0.202207 0.465600 Vib (V=0) 3 0.119823D+01 0.078541 0.180848 Vib (V=0) 4 0.106559D+01 0.027589 0.063526 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.693118D+08 7.840807 18.054125 Rotational 0.249388D+06 5.396876 12.426766 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025012 -0.000058874 -0.000086500 2 6 -0.000357429 0.000056549 0.000135038 3 7 0.000277110 -0.000034970 -0.000146598 4 6 0.000066063 -0.000016407 0.000117562 5 6 -0.000010981 0.000066831 -0.000071623 6 1 0.000010709 -0.000017041 0.000005462 7 1 0.000015561 0.000013721 -0.000040660 8 1 0.000000847 -0.000005152 0.000097571 9 1 -0.000021099 0.000004653 -0.000015447 10 1 -0.000020915 0.000034270 0.000000723 11 35 0.000015122 -0.000043581 0.000004472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357429 RMS 0.000096133 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000285603 RMS 0.000052593 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 --- 0.00620 0.01050 0.01180 0.01644 0.02100 Eigenvalues --- 0.03971 0.04418 0.05396 0.07374 0.08045 Eigenvalues --- 0.09914 0.10371 0.11257 0.11767 0.16314 Eigenvalues --- 0.20933 0.21231 0.25914 0.30420 0.34261 Eigenvalues --- 0.34771 0.36779 0.37263 0.37385 0.44769 Eigenvalues --- 0.52425 0.60519 Angle between quadratic step and forces= 57.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028908 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80226 0.00010 0.00000 0.00037 0.00037 2.80263 R2 2.81958 0.00005 0.00000 0.00000 0.00000 2.81958 R3 2.06007 -0.00001 0.00000 -0.00005 -0.00005 2.06002 R4 3.75476 -0.00004 0.00000 -0.00014 -0.00014 3.75462 R5 2.44401 0.00029 0.00000 0.00051 0.00051 2.44452 R6 2.04317 0.00001 0.00000 -0.00000 -0.00000 2.04317 R7 2.71147 -0.00000 0.00000 -0.00024 -0.00024 2.71123 R8 1.92108 0.00009 0.00000 0.00022 0.00022 1.92129 R9 2.51908 0.00007 0.00000 0.00015 0.00015 2.51923 R10 2.03702 0.00001 0.00000 0.00002 0.00002 2.03704 R11 2.03774 0.00000 0.00000 0.00000 0.00000 2.03774 A1 1.80016 0.00004 0.00000 0.00015 0.00015 1.80030 A2 1.99480 -0.00001 0.00000 -0.00002 -0.00002 1.99477 A3 1.82373 -0.00001 0.00000 0.00006 0.00006 1.82379 A4 2.02686 0.00001 0.00000 0.00036 0.00036 2.02722 A5 1.96248 -0.00002 0.00000 -0.00023 -0.00023 1.96226 A6 1.84840 -0.00001 0.00000 -0.00035 -0.00035 1.84805 A7 1.89200 -0.00011 0.00000 -0.00042 -0.00042 1.89158 A8 2.23294 0.00003 0.00000 0.00009 0.00009 2.23303 A9 2.15796 0.00008 0.00000 0.00033 0.00033 2.15829 A10 1.95089 0.00005 0.00000 0.00029 0.00029 1.95118 A11 2.17153 -0.00005 0.00000 -0.00040 -0.00040 2.17114 A12 2.16035 0.00000 0.00000 0.00011 0.00011 2.16046 A13 1.88725 -0.00002 0.00000 -0.00004 -0.00004 1.88721 A14 2.08812 0.00005 0.00000 0.00041 0.00041 2.08854 A15 2.30777 -0.00003 0.00000 -0.00038 -0.00038 2.30739 A16 1.89431 0.00004 0.00000 0.00003 0.00003 1.89434 A17 2.17190 -0.00001 0.00000 0.00009 0.00009 2.17198 A18 2.21698 -0.00003 0.00000 -0.00012 -0.00012 2.21686 D1 0.01489 -0.00002 0.00000 -0.00043 -0.00043 0.01447 D2 3.13133 -0.00001 0.00000 -0.00026 -0.00026 3.13107 D3 2.23117 0.00001 0.00000 0.00013 0.00013 2.23130 D4 -0.93558 0.00002 0.00000 0.00029 0.00029 -0.93529 D5 -2.03980 -0.00001 0.00000 -0.00026 -0.00026 -2.04007 D6 1.07663 -0.00000 0.00000 -0.00010 -0.00010 1.07653 D7 -0.00644 0.00002 0.00000 0.00033 0.00033 -0.00611 D8 3.13611 0.00000 0.00000 -0.00016 -0.00016 3.13595 D9 -2.20223 -0.00000 0.00000 0.00001 0.00001 -2.20222 D10 0.94031 -0.00002 0.00000 -0.00048 -0.00048 0.93983 D11 1.94817 0.00002 0.00000 0.00039 0.00039 1.94856 D12 -1.19247 0.00001 0.00000 -0.00010 -0.00010 -1.19258 D13 -0.01796 0.00002 0.00000 0.00037 0.00037 -0.01759 D14 3.09370 0.00001 0.00000 0.00050 0.00050 3.09420 D15 -3.13572 0.00001 0.00000 0.00022 0.00022 -3.13551 D16 -0.02406 0.00001 0.00000 0.00035 0.00035 -0.02372 D17 0.01394 -0.00001 0.00000 -0.00015 -0.00015 0.01379 D18 -3.13640 -0.00001 0.00000 -0.00062 -0.00063 -3.13703 D19 -3.09795 -0.00000 0.00000 -0.00027 -0.00027 -3.09822 D20 0.03490 -0.00001 0.00000 -0.00074 -0.00074 0.03416 D21 -0.00339 -0.00001 0.00000 -0.00014 -0.00014 -0.00353 D22 3.13722 0.00001 0.00000 0.00037 0.00037 3.13759 D23 -3.13472 -0.00000 0.00000 0.00042 0.00042 -3.13431 D24 0.00589 0.00001 0.00000 0.00092 0.00092 0.00681 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000968 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-2.396784D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4829 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.4921 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,11) 1.9869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2933 -DE/DX = 0.0003 ! ! R6 R(2,9) 1.0812 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4348 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0166 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.333 -DE/DX = 0.0001 ! ! R10 R(4,7) 1.0779 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0783 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.1414 -DE/DX = 0.0 ! ! A2 A(2,1,10) 114.2934 -DE/DX = 0.0 ! ! A3 A(2,1,11) 104.4918 -DE/DX = 0.0 ! ! A4 A(5,1,10) 116.1304 -DE/DX = 0.0 ! ! A5 A(5,1,11) 112.4419 -DE/DX = 0.0 ! ! A6 A(10,1,11) 105.9054 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.4039 -DE/DX = -0.0001 ! ! A8 A(1,2,9) 127.9379 -DE/DX = 0.0 ! ! A9 A(3,2,9) 123.6419 -DE/DX = 0.0001 ! ! A10 A(2,3,4) 111.7779 -DE/DX = 0.0 ! ! A11 A(2,3,8) 124.4196 -DE/DX = 0.0 ! ! A12 A(4,3,8) 123.7788 -DE/DX = 0.0 ! ! A13 A(3,4,5) 108.1314 -DE/DX = 0.0 ! ! A14 A(3,4,7) 119.6407 -DE/DX = 0.0001 ! ! A15 A(5,4,7) 132.2254 -DE/DX = 0.0 ! ! A16 A(1,5,4) 108.5359 -DE/DX = 0.0 ! ! A17 A(1,5,6) 124.4406 -DE/DX = 0.0 ! ! A18 A(4,5,6) 127.0235 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.8534 -DE/DX = 0.0 ! ! D2 D(5,1,2,9) 179.4119 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 127.8365 -DE/DX = 0.0 ! ! D4 D(10,1,2,9) -53.605 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -116.8722 -DE/DX = 0.0 ! ! D6 D(11,1,2,9) 61.6863 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) -0.3688 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) 179.6856 -DE/DX = 0.0 ! ! D9 D(10,1,5,4) -126.1786 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) 53.8758 -DE/DX = 0.0 ! ! D11 D(11,1,5,4) 111.6218 -DE/DX = 0.0 ! ! D12 D(11,1,5,6) -68.3237 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -1.0292 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) 177.2557 -DE/DX = 0.0 ! ! D15 D(9,2,3,4) -179.6636 -DE/DX = 0.0 ! ! D16 D(9,2,3,8) -1.3787 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.7985 -DE/DX = 0.0 ! ! D18 D(2,3,4,7) -179.7025 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) -177.4994 -DE/DX = 0.0 ! ! D20 D(8,3,4,7) 1.9996 -DE/DX = 0.0 ! ! D21 D(3,4,5,1) -0.1944 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) 179.7494 -DE/DX = 0.0 ! ! D23 D(7,4,5,1) -179.6063 -DE/DX = 0.0 ! ! D24 D(7,4,5,6) 0.3374 -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 0.278304D+01 0.707378D+01 0.235956D+02 x 0.135513D+01 0.344441D+01 0.114893D+02 y -0.147090D+01 -0.373864D+01 -0.124708D+02 z 0.193530D+01 0.491903D+01 0.164081D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.665007D+02 0.985439D+01 0.109645D+02 aniso 0.335883D+02 0.497727D+01 0.553795D+01 xx 0.736814D+02 0.109185D+02 0.121484D+02 yx -0.116787D+02 -0.173060D+01 -0.192555D+01 yy 0.557880D+02 0.826693D+01 0.919820D+01 zx 0.943289D+01 0.139781D+01 0.155527D+01 zy -0.782857D+01 -0.116007D+01 -0.129076D+01 zz 0.700328D+02 0.103778D+02 0.115469D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.04582583 0.18317279 -0.00338923 6 -1.37208722 1.82077503 1.84375974 7 0.24982181 2.57731411 3.50816685 6 2.71980083 1.56128167 3.04026192 6 2.60169940 0.13763103 0.96540778 1 4.13016474 -0.89053385 0.09416428 1 4.25638279 2.03171403 4.29209096 1 -0.15311720 3.78606213 4.94590874 1 -3.33865049 2.37501287 1.84607808 1 -0.93471057 -1.65126910 -0.30104317 35 -0.34634065 2.01400687 -3.26773244 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.278304D+01 0.707378D+01 0.235956D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.278304D+01 0.707378D+01 0.235956D+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 0.665007D+02 0.985439D+01 0.109645D+02 aniso 0.335883D+02 0.497727D+01 0.553795D+01 xx 0.626101D+02 0.927785D+01 0.103230D+02 yx -0.384218D+01 -0.569352D+00 -0.633490D+00 yy 0.518199D+02 0.767891D+01 0.854394D+01 zx 0.768160D+01 0.113829D+01 0.126652D+01 zy 0.380827D+01 0.564328D+00 0.627900D+00 zz 0.850723D+02 0.126064D+02 0.140265D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C4H5Br1N1(1+)\BESSELMAN \03-Apr-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-311+G(2d,p) Freq\\C4H5NBr(+1) 3-position bromonium arenium pyrrole\ \1,1\C,-0.0070183882,0.0782272695,0.0617908359\C,-0.0031985851,0.17888 23835,1.541258791\N,1.2246884225,0.1780421839,1.9474074286\C,2.1467763 016,0.0582354643,0.8546197598\C,1.4440349683,-0.0001906613,-0.27663249 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DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 14 minutes 38.6 seconds. Elapsed time: 0 days 0 hours 14 minutes 42.9 seconds. File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 10:06:59 2024.