Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556794/Gau-3538.inp" -scrdir="/scratch/webmo-13362/556794/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3539. 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 14-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) 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=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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; ---------------------------------------------------------- C6H6NBr2(+1) ortho arenium from para-bromoaniline in water ---------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 N 4 B8 3 A7 2 D6 0 H 9 B9 4 A8 3 D7 0 H 9 B10 4 A9 3 D8 0 Br 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 6 D10 0 Br 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.51038 B2 1.34133 B3 1.5615 B4 1.54119 B5 1.50906 B6 1.10431 B7 1.10261 B8 1.50214 B9 1.01925 B10 1.01863 B11 1.8976 B12 1.10433 B13 1.95795 B14 1.11488 A1 124.42182 A2 119.45033 A3 115.94393 A4 113.69316 A5 116.92213 A6 120.61384 A7 119.89131 A8 114.01779 A9 114.35638 A10 120.60489 A11 116.00185 A12 108.81397 A13 108.99881 D1 2.75835 D2 7.97693 D3 -14.0417 D4 -165.4487 D5 179.15332 D6 164.17954 D7 21.62856 D8 143.65002 D9 -179.02193 D10 166.89741 D11 107.41812 D12 -135.95592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5104 estimate D2E/DX2 ! ! R2 R(1,6) 1.5091 estimate D2E/DX2 ! ! R3 R(1,14) 1.958 estimate D2E/DX2 ! ! R4 R(1,15) 1.1149 estimate D2E/DX2 ! ! R5 R(2,3) 1.3413 estimate D2E/DX2 ! ! R6 R(2,13) 1.1043 estimate D2E/DX2 ! ! R7 R(3,4) 1.5615 estimate D2E/DX2 ! ! R8 R(3,12) 1.8976 estimate D2E/DX2 ! ! R9 R(4,5) 1.5412 estimate D2E/DX2 ! ! R10 R(4,9) 1.5021 estimate D2E/DX2 ! ! R11 R(5,6) 1.3405 estimate D2E/DX2 ! ! R12 R(5,8) 1.1026 estimate D2E/DX2 ! ! R13 R(6,7) 1.1043 estimate D2E/DX2 ! ! R14 R(9,10) 1.0192 estimate D2E/DX2 ! ! R15 R(9,11) 1.0186 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.6932 estimate D2E/DX2 ! ! A2 A(2,1,14) 108.814 estimate D2E/DX2 ! ! A3 A(2,1,15) 108.9988 estimate D2E/DX2 ! ! A4 A(6,1,14) 108.8314 estimate D2E/DX2 ! ! A5 A(6,1,15) 109.0808 estimate D2E/DX2 ! ! A6 A(14,1,15) 107.2248 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.4218 estimate D2E/DX2 ! ! A8 A(1,2,13) 116.0018 estimate D2E/DX2 ! ! A9 A(3,2,13) 119.5698 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.4503 estimate D2E/DX2 ! ! A11 A(2,3,12) 120.6049 estimate D2E/DX2 ! ! A12 A(4,3,12) 119.9209 estimate D2E/DX2 ! ! A13 A(3,4,5) 115.9439 estimate D2E/DX2 ! ! A14 A(3,4,9) 119.8913 estimate D2E/DX2 ! ! A15 A(5,4,9) 119.689 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.7879 estimate D2E/DX2 ! ! A17 A(4,5,8) 119.4224 estimate D2E/DX2 ! ! A18 A(6,5,8) 120.6138 estimate D2E/DX2 ! ! A19 A(1,6,5) 124.5268 estimate D2E/DX2 ! ! A20 A(1,6,7) 116.9221 estimate D2E/DX2 ! ! A21 A(5,6,7) 118.5419 estimate D2E/DX2 ! ! A22 A(4,9,10) 114.0178 estimate D2E/DX2 ! ! A23 A(4,9,11) 114.3564 estimate D2E/DX2 ! ! A24 A(10,9,11) 105.8645 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -14.0417 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 166.8974 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 107.4181 estimate D2E/DX2 ! ! D4 D(14,1,2,13) -71.6428 estimate D2E/DX2 ! ! D5 D(15,1,2,3) -135.9559 estimate D2E/DX2 ! ! D6 D(15,1,2,13) 44.9832 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 15.6763 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -165.4487 estimate D2E/DX2 ! ! D9 D(14,1,6,5) -105.7738 estimate D2E/DX2 ! ! D10 D(14,1,6,7) 73.1012 estimate D2E/DX2 ! ! D11 D(15,1,6,5) 137.545 estimate D2E/DX2 ! ! D12 D(15,1,6,7) -43.5799 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 2.7583 estimate D2E/DX2 ! ! D14 D(1,2,3,12) -179.0219 estimate D2E/DX2 ! ! D15 D(13,2,3,4) -178.2121 estimate D2E/DX2 ! ! D16 D(13,2,3,12) 0.0076 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 7.9769 estimate D2E/DX2 ! ! D18 D(2,3,4,9) 164.1795 estimate D2E/DX2 ! ! D19 D(12,3,4,5) -170.2552 estimate D2E/DX2 ! ! D20 D(12,3,4,9) -14.0525 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -6.5392 estimate D2E/DX2 ! ! D22 D(3,4,5,8) 168.6719 estimate D2E/DX2 ! ! D23 D(9,4,5,6) -162.7928 estimate D2E/DX2 ! ! D24 D(9,4,5,8) 12.4183 estimate D2E/DX2 ! ! D25 D(3,4,9,10) 21.6286 estimate D2E/DX2 ! ! D26 D(3,4,9,11) 143.65 estimate D2E/DX2 ! ! D27 D(5,4,9,10) 176.9411 estimate D2E/DX2 ! ! D28 D(5,4,9,11) -61.0374 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -5.6936 estimate D2E/DX2 ! ! D30 D(4,5,6,7) 175.4482 estimate D2E/DX2 ! ! D31 D(8,5,6,1) 179.1533 estimate D2E/DX2 ! ! D32 D(8,5,6,7) 0.2951 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= 81 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 1.510377 3 6 0 1.106457 0.000000 2.268603 4 6 0 2.507506 0.065435 1.582254 5 6 0 2.502406 0.318264 0.061957 6 6 0 1.340569 0.335278 -0.606398 7 1 0 1.353202 0.593441 -1.680030 8 1 0 3.448201 0.561833 -0.449803 9 7 0 3.721715 0.421790 2.391664 10 1 0 3.613712 0.264405 3.392878 11 1 0 4.567986 -0.076468 2.121158 12 35 0 0.980271 -0.027879 4.161797 13 1 0 -0.992414 -0.016268 1.994514 14 35 0 -0.554784 -1.768359 -0.631434 15 1 0 -0.757726 0.732855 -0.362947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510377 0.000000 3 C 2.524046 1.341326 0.000000 4 C 2.965703 2.509389 1.561504 0.000000 5 C 2.523324 2.908822 2.630447 1.541185 0.000000 6 C 1.509058 2.527899 2.903936 2.494945 1.340467 7 H 2.237371 3.515967 4.000594 3.500529 2.104972 8 H 3.522509 4.006002 3.631687 2.293594 1.102612 9 N 4.443999 3.847822 2.651909 1.502144 2.631533 10 H 4.963915 4.083214 2.760477 2.131113 3.511828 11 H 5.037029 4.609273 3.465512 2.134510 2.943254 12 Br 4.275776 2.826966 1.897600 2.999199 4.386957 13 H 2.227832 1.104327 2.116754 3.525063 4.007549 14 Br 1.957955 2.832354 3.781141 4.200099 3.765793 15 H 1.114879 2.149550 3.307160 3.858886 3.313742 6 7 8 9 10 6 C 0.000000 7 H 1.104307 0.000000 8 H 2.125549 2.429707 0.000000 9 N 3.829584 4.713598 2.858034 0.000000 10 H 4.600697 5.563503 3.857727 1.019247 0.000000 11 H 4.245623 5.023210 2.875968 1.018632 1.626070 12 Br 4.795558 5.886599 5.263582 3.294099 2.758927 13 H 3.511572 4.401810 5.101759 4.751066 4.821887 14 Br 2.831657 3.212174 4.635372 5.676646 6.140324 15 H 2.149460 2.492019 4.210299 5.267830 5.782313 11 12 13 14 15 11 H 0.000000 12 Br 4.127744 0.000000 13 H 5.562168 2.930654 0.000000 14 Br 6.056569 5.325478 3.186996 0.000000 15 H 5.932031 4.906390 2.484731 2.523755 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 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 -1.465286 0.140156 0.917859 2 6 0 -0.132623 -0.548384 0.741343 3 6 0 0.948176 0.021995 0.188445 4 6 0 0.882856 1.516191 -0.260341 5 6 0 -0.387633 2.287641 0.147058 6 6 0 -1.404844 1.636003 0.728006 7 1 0 -2.273086 2.220255 1.080564 8 1 0 -0.417027 3.383547 0.029245 9 7 0 2.151564 2.268882 -0.543662 10 1 0 2.949445 1.671615 -0.757024 11 1 0 2.084318 2.930021 -1.315662 12 35 0 2.563621 -0.954640 -0.004956 13 1 0 -0.079479 -1.596023 1.086550 14 35 0 -2.738266 -0.609102 -0.367334 15 1 0 -1.856433 -0.082248 1.937906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3461659 0.3838680 0.3163638 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 919.8660253583 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.465286 0.140156 0.917859 2 C 2 1.9255 1.100 -0.132623 -0.548384 0.741343 3 C 3 1.9255 1.100 0.948176 0.021995 0.188445 4 C 4 1.9255 1.100 0.882856 1.516191 -0.260341 5 C 5 1.9255 1.100 -0.387633 2.287641 0.147058 6 C 6 1.9255 1.100 -1.404844 1.636003 0.728006 7 H 7 1.4430 1.100 -2.273086 2.220255 1.080564 8 H 8 1.4430 1.100 -0.417027 3.383547 0.029245 9 N 9 1.8300 1.100 2.151564 2.268882 -0.543662 10 H 10 1.4430 1.100 2.949445 1.671615 -0.757024 11 H 11 1.4430 1.100 2.084318 2.930021 -1.315662 12 Br 12 2.0945 1.100 2.563621 -0.954640 -0.004956 13 H 13 1.4430 1.100 -0.079479 -1.596023 1.086550 14 Br 14 2.0945 1.100 -2.738266 -0.609102 -0.367334 15 H 15 1.4430 1.100 -1.856433 -0.082248 1.937906 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 7.47D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7470252. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 304. Iteration 1 A*A^-1 deviation from orthogonality is 1.39D-15 for 1569 1471. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 304. Iteration 1 A^-1*A deviation from orthogonality is 6.59D-14 for 920 898. Error on total polarization charges = 0.00811 SCF Done: E(RB3LYP) = -5430.16976746 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.95213-482.94171 -61.91367 -61.90370 -56.43501 Alpha occ. eigenvalues -- -56.43063 -56.43045 -56.42501 -56.42044 -56.42030 Alpha occ. eigenvalues -- -14.43573 -10.37463 -10.31367 -10.30304 -10.27733 Alpha occ. eigenvalues -- -10.27336 -10.26773 -8.62484 -8.61498 -6.57951 Alpha occ. eigenvalues -- -6.57029 -6.56542 -6.56535 -6.55538 -6.55499 Alpha occ. eigenvalues -- -2.69505 -2.69101 -2.69093 -2.68561 -2.68154 Alpha occ. eigenvalues -- -2.68121 -2.67971 -2.67971 -2.66934 -2.66934 Alpha occ. eigenvalues -- -0.96440 -0.91179 -0.85829 -0.82484 -0.78173 Alpha occ. eigenvalues -- -0.74613 -0.67152 -0.64238 -0.56768 -0.56033 Alpha occ. eigenvalues -- -0.52857 -0.50052 -0.48522 -0.47252 -0.46791 Alpha occ. eigenvalues -- -0.42996 -0.41186 -0.39462 -0.36612 -0.33185 Alpha occ. eigenvalues -- -0.32597 -0.31355 -0.30757 -0.28916 Alpha virt. eigenvalues -- -0.16841 -0.05023 -0.04467 -0.03287 0.03792 Alpha virt. eigenvalues -- 0.05249 0.07492 0.08943 0.11645 0.11807 Alpha virt. eigenvalues -- 0.14046 0.14602 0.16964 0.18625 0.21875 Alpha virt. eigenvalues -- 0.22468 0.26339 0.28088 0.34389 0.36376 Alpha virt. eigenvalues -- 0.39919 0.40464 0.40975 0.42151 0.42798 Alpha virt. eigenvalues -- 0.42891 0.43713 0.44744 0.45153 0.46016 Alpha virt. eigenvalues -- 0.46657 0.47338 0.48691 0.49570 0.50494 Alpha virt. eigenvalues -- 0.51735 0.54094 0.55555 0.56436 0.59445 Alpha virt. eigenvalues -- 0.60356 0.62506 0.64824 0.67995 0.69184 Alpha virt. eigenvalues -- 0.71957 0.75028 0.77728 0.78620 0.79831 Alpha virt. eigenvalues -- 0.80393 0.82576 0.83281 0.83700 0.86496 Alpha virt. eigenvalues -- 0.87396 0.91251 0.91926 0.92980 0.94147 Alpha virt. eigenvalues -- 0.98953 1.02252 1.06794 1.09622 1.10860 Alpha virt. eigenvalues -- 1.17875 1.25129 1.26612 1.34536 1.35656 Alpha virt. eigenvalues -- 1.39339 1.44731 1.48118 1.49434 1.53580 Alpha virt. eigenvalues -- 1.54577 1.59017 1.61896 1.66937 1.72443 Alpha virt. eigenvalues -- 1.77583 1.79166 1.83473 1.88391 1.89328 Alpha virt. eigenvalues -- 1.93029 1.93856 1.96337 2.00797 2.03015 Alpha virt. eigenvalues -- 2.06092 2.14607 2.15161 2.20297 2.28738 Alpha virt. eigenvalues -- 2.30336 2.36040 2.42465 2.43437 2.48929 Alpha virt. eigenvalues -- 2.52435 2.57174 2.64389 2.67125 2.70894 Alpha virt. eigenvalues -- 2.89955 3.04610 3.68103 3.95287 4.07067 Alpha virt. eigenvalues -- 4.11151 4.25881 4.29629 4.55230 8.58197 Alpha virt. eigenvalues -- 8.59112 73.00857 73.08864 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.118100 0.316377 -0.021222 -0.026555 -0.030569 0.335454 2 C 0.316377 5.045048 0.577032 -0.024017 -0.019206 -0.032612 3 C -0.021222 0.577032 4.826445 0.377083 -0.043170 -0.016522 4 C -0.026555 -0.024017 0.377083 4.770936 0.403595 -0.014608 5 C -0.030569 -0.019206 -0.043170 0.403595 4.887103 0.596817 6 C 0.335454 -0.032612 -0.016522 -0.014608 0.596817 4.930067 7 H -0.036977 0.003606 0.000194 0.003404 -0.029054 0.364230 8 H 0.003964 -0.000182 0.002342 -0.031913 0.366118 -0.031857 9 N 0.000121 0.002336 -0.043189 0.348887 -0.043700 0.001984 10 H -0.000015 0.000200 -0.005949 -0.019726 0.002877 -0.000067 11 H -0.000001 -0.000066 0.002679 -0.012317 -0.002665 -0.000057 12 Br 0.004115 -0.064595 0.290964 -0.051292 0.002810 -0.000149 13 H -0.034095 0.361610 -0.032060 0.003406 0.000038 0.003528 14 Br 0.249703 -0.047853 0.000229 -0.001401 0.001164 -0.046835 15 H 0.365001 -0.035662 0.002212 0.000137 0.002468 -0.035665 7 8 9 10 11 12 1 C -0.036977 0.003964 0.000121 -0.000015 -0.000001 0.004115 2 C 0.003606 -0.000182 0.002336 0.000200 -0.000066 -0.064595 3 C 0.000194 0.002342 -0.043189 -0.005949 0.002679 0.290964 4 C 0.003404 -0.031913 0.348887 -0.019726 -0.012317 -0.051292 5 C -0.029054 0.366118 -0.043700 0.002877 -0.002665 0.002810 6 C 0.364230 -0.031857 0.001984 -0.000067 -0.000057 -0.000149 7 H 0.463242 -0.004937 -0.000053 0.000001 -0.000001 0.000004 8 H -0.004937 0.464030 -0.001891 -0.000055 0.001013 -0.000041 9 N -0.000053 -0.001891 6.816503 0.292366 0.299449 -0.008627 10 H 0.000001 -0.000055 0.292366 0.332841 -0.022457 0.019668 11 H -0.000001 0.001013 0.299449 -0.022457 0.320215 0.000254 12 Br 0.000004 -0.000041 -0.008627 0.019668 0.000254 34.825393 13 H -0.000080 0.000006 -0.000046 -0.000004 0.000001 -0.002562 14 Br 0.001471 -0.000171 -0.000001 0.000001 0.000001 -0.000102 15 H -0.003341 -0.000099 0.000005 -0.000000 -0.000000 -0.000093 13 14 15 1 C -0.034095 0.249703 0.365001 2 C 0.361610 -0.047853 -0.035662 3 C -0.032060 0.000229 0.002212 4 C 0.003406 -0.001401 0.000137 5 C 0.000038 0.001164 0.002468 6 C 0.003528 -0.046835 -0.035665 7 H -0.000080 0.001471 -0.003341 8 H 0.000006 -0.000171 -0.000099 9 N -0.000046 -0.000001 0.000005 10 H -0.000004 0.000001 -0.000000 11 H 0.000001 0.000001 -0.000000 12 Br -0.002562 -0.000102 -0.000093 13 H 0.456902 0.001039 -0.003397 14 Br 0.001039 34.885301 -0.034305 15 H -0.003397 -0.034305 0.470113 Mulliken charges: 1 1 C -0.243401 2 C -0.082019 3 C 0.082933 4 C 0.274382 5 C -0.094627 6 C -0.053707 7 H 0.238290 8 H 0.233673 9 N -0.664144 10 H 0.400318 11 H 0.413953 12 Br -0.015748 13 H 0.245712 14 Br -0.008241 15 H 0.272625 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029224 2 C 0.163694 3 C 0.082933 4 C 0.274382 5 C 0.139047 6 C 0.184583 9 N 0.150127 12 Br -0.015748 14 Br -0.008241 Electronic spatial extent (au): = 2933.3085 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9018 Y= 6.5101 Z= 0.3617 Tot= 6.7919 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.6237 YY= -52.9688 ZZ= -68.2209 XY= 3.7741 XZ= -10.7180 YZ= -6.3725 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6474 YY= 6.3023 ZZ= -8.9497 XY= 3.7741 XZ= -10.7180 YZ= -6.3725 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.7218 YYY= 10.1946 ZZZ= -11.1417 XYY= 12.0025 XXY= 5.6733 XXZ= -17.1655 XZZ= -3.5477 YZZ= -7.5917 YYZ= -18.6792 XYZ= -22.0131 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1792.1691 YYYY= -615.5106 ZZZZ= -173.8784 XXXY= 10.6097 XXXZ= -19.4628 YYYX= 3.3292 YYYZ= -49.9282 ZZZX= 2.8032 ZZZY= -11.8960 XXYY= -382.1422 XXZZ= -325.8596 YYZZ= -137.2310 XXYZ= -16.2184 YYXZ= -42.7018 ZZXY= 15.7101 N-N= 9.198660253583D+02 E-N=-1.475040183792D+04 KE= 5.395133662260D+03 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012187533 0.034078964 0.010998540 2 6 -0.020141856 -0.007699964 -0.009142889 3 6 0.057675010 0.002903051 -0.017853671 4 6 0.020540026 0.055863236 0.024298320 5 6 0.022753410 -0.011052613 0.053856475 6 6 -0.015495043 -0.008646433 -0.015316605 7 1 -0.001500834 -0.004082610 0.011555272 8 1 -0.008427088 -0.004044064 0.010294177 9 7 -0.080168926 -0.047418335 -0.047640027 10 1 -0.010379768 0.002861590 0.001813988 11 1 0.004213924 0.008512861 -0.014116975 12 35 0.004554690 0.000020018 -0.002773891 13 1 0.011161821 -0.001826379 -0.005641861 14 35 -0.003778407 -0.007328098 -0.003538127 15 1 0.006805508 -0.012141224 0.003207272 ------------------------------------------------------------------- Cartesian Forces: Max 0.080168926 RMS 0.024050061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110640958 RMS 0.017639407 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00341 0.00409 0.00689 0.01132 0.01171 Eigenvalues --- 0.01561 0.01585 0.01901 0.01910 0.04093 Eigenvalues --- 0.05341 0.07144 0.10689 0.15689 0.15936 Eigenvalues --- 0.15996 0.15998 0.16000 0.16000 0.16728 Eigenvalues --- 0.18369 0.22059 0.22450 0.22641 0.23945 Eigenvalues --- 0.24989 0.26458 0.27995 0.30760 0.31017 Eigenvalues --- 0.32089 0.32153 0.33208 0.33210 0.33395 Eigenvalues --- 0.44458 0.44557 0.53364 0.57000 RFO step: Lambda=-6.51377485D-02 EMin= 3.40613075D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.725 Iteration 1 RMS(Cart)= 0.07044902 RMS(Int)= 0.00163590 Iteration 2 RMS(Cart)= 0.00221373 RMS(Int)= 0.00029011 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00029011 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85420 -0.01402 0.00000 -0.02537 -0.02561 2.82859 R2 2.85171 -0.01444 0.00000 -0.02608 -0.02633 2.82538 R3 3.70000 0.00883 0.00000 0.02881 0.02881 3.72881 R4 2.10682 -0.01365 0.00000 -0.02562 -0.02562 2.08119 R5 2.53474 0.00558 0.00000 0.00643 0.00643 2.54117 R6 2.08688 -0.01248 0.00000 -0.02276 -0.02276 2.06411 R7 2.95081 -0.05958 0.00000 -0.13175 -0.13149 2.81932 R8 3.58594 -0.00307 0.00000 -0.00894 -0.00894 3.57701 R9 2.91242 -0.05939 0.00000 -0.12489 -0.12465 2.78777 R10 2.83864 -0.11064 0.00000 -0.20739 -0.20739 2.63125 R11 2.53312 0.00742 0.00000 0.00849 0.00847 2.54159 R12 2.08363 -0.01290 0.00000 -0.02343 -0.02343 2.06020 R13 2.08684 -0.01221 0.00000 -0.02227 -0.02227 2.06456 R14 1.92610 0.00243 0.00000 0.00345 0.00345 1.92955 R15 1.92493 0.00310 0.00000 0.00440 0.00440 1.92934 A1 1.98432 -0.00184 0.00000 0.00131 0.00060 1.98492 A2 1.89916 -0.00090 0.00000 -0.00883 -0.00869 1.89048 A3 1.90239 0.00252 0.00000 0.01227 0.01227 1.91466 A4 1.89947 -0.00085 0.00000 -0.00872 -0.00857 1.89089 A5 1.90382 0.00361 0.00000 0.01709 0.01712 1.92094 A6 1.87143 -0.00265 0.00000 -0.01428 -0.01425 1.85718 A7 2.17157 -0.00863 0.00000 -0.01958 -0.01979 2.15179 A8 2.02461 0.00413 0.00000 0.00920 0.00931 2.03392 A9 2.08689 0.00450 0.00000 0.01039 0.01049 2.09738 A10 2.08480 0.00161 0.00000 0.00225 0.00252 2.08733 A11 2.10495 0.00708 0.00000 0.01709 0.01694 2.12189 A12 2.09301 -0.00866 0.00000 -0.01911 -0.01926 2.07375 A13 2.02360 0.01754 0.00000 0.04490 0.04494 2.06854 A14 2.09250 -0.00844 0.00000 -0.01176 -0.01294 2.07955 A15 2.08897 -0.00649 0.00000 -0.00675 -0.00785 2.08112 A16 2.09069 -0.00019 0.00000 -0.00227 -0.00203 2.08867 A17 2.08431 -0.00524 0.00000 -0.01589 -0.01604 2.06827 A18 2.10511 0.00551 0.00000 0.01889 0.01875 2.12386 A19 2.17340 -0.00745 0.00000 -0.01695 -0.01719 2.15621 A20 2.04068 0.00212 0.00000 0.00331 0.00342 2.04410 A21 2.06895 0.00535 0.00000 0.01374 0.01385 2.08280 A22 1.98999 -0.00865 0.00000 -0.01806 -0.01820 1.97179 A23 1.99590 0.00025 0.00000 0.01057 0.01043 2.00633 A24 1.84768 0.01278 0.00000 0.05759 0.05737 1.90505 D1 -0.24507 0.00417 0.00000 0.03146 0.03149 -0.21359 D2 2.91291 0.00405 0.00000 0.03019 0.03019 2.94310 D3 1.87480 0.00120 0.00000 0.01478 0.01476 1.88956 D4 -1.25040 0.00108 0.00000 0.01352 0.01347 -1.23694 D5 -2.37288 -0.00107 0.00000 -0.00038 -0.00035 -2.37323 D6 0.78510 -0.00119 0.00000 -0.00164 -0.00165 0.78345 D7 0.27360 -0.00447 0.00000 -0.03312 -0.03314 0.24046 D8 -2.88762 -0.00361 0.00000 -0.02671 -0.02674 -2.91437 D9 -1.84610 -0.00148 0.00000 -0.01639 -0.01635 -1.86245 D10 1.27586 -0.00061 0.00000 -0.00997 -0.00995 1.26590 D11 2.40061 0.00016 0.00000 -0.00394 -0.00392 2.39669 D12 -0.76061 0.00102 0.00000 0.00247 0.00248 -0.75813 D13 0.04814 -0.00054 0.00000 -0.00408 -0.00419 0.04395 D14 -3.12452 0.00044 0.00000 0.00416 0.00413 -3.12039 D15 -3.11039 -0.00043 0.00000 -0.00280 -0.00287 -3.11326 D16 0.00013 0.00056 0.00000 0.00544 0.00545 0.00558 D17 0.13922 -0.00106 0.00000 -0.01927 -0.01966 0.11956 D18 2.86547 0.00419 0.00000 0.04612 0.04629 2.91177 D19 -2.97151 -0.00232 0.00000 -0.02810 -0.02840 -2.99991 D20 -0.24526 0.00292 0.00000 0.03728 0.03756 -0.20770 D21 -0.11413 0.00113 0.00000 0.01869 0.01908 -0.09505 D22 2.94388 0.00245 0.00000 0.02947 0.02981 2.97369 D23 -2.84127 -0.00359 0.00000 -0.04525 -0.04567 -2.88694 D24 0.21674 -0.00228 0.00000 -0.03447 -0.03494 0.18180 D25 0.37749 -0.00653 0.00000 -0.03058 -0.03015 0.34734 D26 2.50717 0.00407 0.00000 0.04182 0.04240 2.54957 D27 3.08820 0.00456 0.00000 0.04939 0.04880 3.13701 D28 -1.06530 0.01515 0.00000 0.12178 0.12136 -0.94395 D29 -0.09937 0.00069 0.00000 0.00600 0.00608 -0.09329 D30 3.06215 -0.00015 0.00000 -0.00040 -0.00033 3.06182 D31 3.12682 -0.00011 0.00000 -0.00321 -0.00327 3.12355 D32 0.00515 -0.00095 0.00000 -0.00960 -0.00968 -0.00453 Item Value Threshold Converged? Maximum Force 0.110641 0.000450 NO RMS Force 0.017639 0.000300 NO Maximum Displacement 0.258796 0.001800 NO RMS Displacement 0.072275 0.001200 NO Predicted change in Energy=-3.412836D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028110 0.016574 0.016444 2 6 0 0.026165 0.008831 1.513247 3 6 0 1.149126 0.024345 2.252853 4 6 0 2.476070 0.107673 1.576018 5 6 0 2.510275 0.325102 0.117305 6 6 0 1.361339 0.332768 -0.581824 7 1 0 1.385308 0.568622 -1.648313 8 1 0 3.468716 0.544513 -0.353663 9 7 0 3.606856 0.400247 2.333972 10 1 0 3.476764 0.218665 3.330311 11 1 0 4.465364 -0.054412 2.019950 12 35 0 1.090887 -0.020594 4.144293 13 1 0 -0.951179 -0.025242 1.999781 14 35 0 -0.527456 -1.768889 -0.613625 15 1 0 -0.729241 0.726123 -0.352158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496824 0.000000 3 C 2.501651 1.344730 0.000000 4 C 2.903976 2.452701 1.491921 0.000000 5 C 2.503299 2.866963 2.550243 1.475225 0.000000 6 C 1.495127 2.505383 2.859292 2.439175 1.344951 7 H 2.217693 3.486559 3.946025 3.434901 2.107667 8 H 3.500495 3.952652 3.527746 2.213559 1.090212 9 N 4.280836 3.694339 2.487633 1.392397 2.474217 10 H 4.787041 3.905430 2.572270 2.022684 3.356909 11 H 4.869116 4.468470 3.325339 2.044661 2.754353 12 Br 4.262629 2.838468 1.892870 2.920825 4.283783 13 H 2.212324 1.092281 2.116078 3.455905 3.955770 14 Br 1.973200 2.826724 3.774031 4.163795 3.761232 15 H 1.101321 2.136558 3.287375 3.791353 3.297828 6 7 8 9 10 6 C 0.000000 7 H 1.092520 0.000000 8 H 2.130241 2.453016 0.000000 9 N 3.680865 4.563137 2.695047 0.000000 10 H 4.448914 5.411410 3.698366 1.021072 0.000000 11 H 4.068673 4.830224 2.643115 1.020961 1.664015 12 Br 4.747019 5.829935 5.119084 3.128013 2.532236 13 H 3.484336 4.372692 5.039721 4.590033 4.629955 14 Br 2.825867 3.192680 4.624802 5.521414 5.961441 15 H 2.139626 2.485184 4.201883 5.111088 5.613249 11 12 13 14 15 11 H 0.000000 12 Br 3.987614 0.000000 13 H 5.416659 2.961248 0.000000 14 Br 5.899440 5.321029 3.170132 0.000000 15 H 5.763683 4.908006 2.478996 2.516777 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 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 -1.449903 0.163271 0.927256 2 6 0 -0.138993 -0.539907 0.761314 3 6 0 0.941766 0.035149 0.204924 4 6 0 0.876483 1.461124 -0.228851 5 6 0 -0.327641 2.244807 0.106135 6 6 0 -1.375994 1.637644 0.690261 7 1 0 -2.234345 2.236163 1.004281 8 1 0 -0.312695 3.321092 -0.066922 9 7 0 2.057034 2.129126 -0.543242 10 1 0 2.829264 1.495521 -0.754887 11 1 0 1.975385 2.819228 -1.291209 12 35 0 2.566850 -0.910952 -0.011757 13 1 0 -0.093473 -1.575223 1.106462 14 35 0 -2.734362 -0.608336 -0.356607 15 1 0 -1.854750 -0.038121 1.931471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4296183 0.3870411 0.3225242 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 932.1084282801 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.449903 0.163271 0.927256 2 C 2 1.9255 1.100 -0.138993 -0.539907 0.761314 3 C 3 1.9255 1.100 0.941766 0.035149 0.204924 4 C 4 1.9255 1.100 0.876483 1.461124 -0.228851 5 C 5 1.9255 1.100 -0.327641 2.244807 0.106135 6 C 6 1.9255 1.100 -1.375994 1.637644 0.690261 7 H 7 1.4430 1.100 -2.234345 2.236163 1.004281 8 H 8 1.4430 1.100 -0.312695 3.321092 -0.066922 9 N 9 1.8300 1.100 2.057034 2.129126 -0.543242 10 H 10 1.4430 1.100 2.829264 1.495521 -0.754887 11 H 11 1.4430 1.100 1.975385 2.819228 -1.291209 12 Br 12 2.0945 1.100 2.566850 -0.910952 -0.011757 13 H 13 1.4430 1.100 -0.093473 -1.575223 1.106462 14 Br 14 2.0945 1.100 -2.734362 -0.608336 -0.356607 15 H 15 1.4430 1.100 -1.854750 -0.038121 1.931471 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 7.43D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/556794/Gau-3539.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999982 0.005867 -0.001310 -0.000819 Ang= 0.70 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7254075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 1547. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1547 1293. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 1547. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1550 1418. Error on total polarization charges = 0.00808 SCF Done: E(RB3LYP) = -5430.20588833 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009871765 0.023847831 0.008937726 2 6 -0.012185980 -0.007267526 -0.001802509 3 6 0.025154089 0.001289662 -0.013311423 4 6 0.014743966 0.043313022 0.017558980 5 6 0.006750429 -0.009957370 0.024625775 6 6 -0.004926873 -0.007392071 -0.011614333 7 1 -0.000980528 -0.002374128 0.004359595 8 1 -0.003327900 -0.001097289 0.003060765 9 7 -0.041751933 -0.044963989 -0.022103723 10 1 -0.000437747 0.004810235 0.001223695 11 1 0.004387645 0.013323035 -0.007438852 12 35 -0.000540850 -0.000147572 0.000883712 13 1 0.004454938 -0.001770537 -0.002285117 14 35 -0.003019753 -0.005114743 -0.002730189 15 1 0.001808733 -0.006498563 0.000635899 ------------------------------------------------------------------- Cartesian Forces: Max 0.044963989 RMS 0.014775766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051757867 RMS 0.008170386 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.61D-02 DEPred=-3.41D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-01 DXNew= 5.0454D-01 1.0540D+00 Trust test= 1.06D+00 RLast= 3.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00338 0.00374 0.00603 0.01086 0.01186 Eigenvalues --- 0.01573 0.01591 0.01912 0.01922 0.03565 Eigenvalues --- 0.05199 0.07202 0.10817 0.15522 0.15925 Eigenvalues --- 0.15983 0.15997 0.15999 0.16270 0.16620 Eigenvalues --- 0.18366 0.21700 0.22498 0.23165 0.24038 Eigenvalues --- 0.24787 0.27201 0.29066 0.30843 0.31021 Eigenvalues --- 0.31852 0.32257 0.33209 0.33273 0.33770 Eigenvalues --- 0.44467 0.44600 0.53256 0.56962 RFO step: Lambda=-1.07288343D-02 EMin= 3.37516635D-03 Quartic linear search produced a step of 0.58210. Iteration 1 RMS(Cart)= 0.05310566 RMS(Int)= 0.02260605 Iteration 2 RMS(Cart)= 0.02229303 RMS(Int)= 0.00524002 Iteration 3 RMS(Cart)= 0.00127369 RMS(Int)= 0.00509575 Iteration 4 RMS(Cart)= 0.00000699 RMS(Int)= 0.00509574 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00509574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82859 -0.00615 -0.01491 -0.00360 -0.01931 2.80927 R2 2.82538 -0.00647 -0.01532 -0.00491 -0.02114 2.80424 R3 3.72881 0.00634 0.01677 0.02343 0.04020 3.76901 R4 2.08119 -0.00564 -0.01491 -0.00331 -0.01823 2.06297 R5 2.54117 0.00311 0.00374 0.00360 0.00736 2.54853 R6 2.06411 -0.00495 -0.01325 -0.00215 -0.01540 2.04872 R7 2.81932 -0.02195 -0.07654 0.00117 -0.07451 2.74482 R8 3.57701 0.00091 -0.00520 0.01717 0.01197 3.58897 R9 2.78777 -0.02289 -0.07256 -0.00593 -0.07761 2.71016 R10 2.63125 -0.05176 -0.12072 -0.05487 -0.17559 2.45566 R11 2.54159 0.00335 0.00493 0.00239 0.00733 2.54891 R12 2.06020 -0.00447 -0.01364 0.00065 -0.01299 2.04721 R13 2.06456 -0.00479 -0.01297 -0.00188 -0.01484 2.04972 R14 1.92955 0.00038 0.00201 -0.00148 0.00052 1.93007 R15 1.92934 0.00006 0.00256 -0.00333 -0.00077 1.92856 A1 1.98492 0.00162 0.00035 0.02152 0.01965 2.00457 A2 1.89048 -0.00159 -0.00506 -0.01466 -0.01909 1.87139 A3 1.91466 0.00132 0.00714 0.01280 0.01929 1.93395 A4 1.89089 -0.00162 -0.00499 -0.01534 -0.01968 1.87121 A5 1.92094 0.00201 0.00997 0.01515 0.02457 1.94551 A6 1.85718 -0.00209 -0.00829 -0.02356 -0.03170 1.82548 A7 2.15179 -0.00497 -0.01152 -0.00980 -0.02170 2.13008 A8 2.03392 0.00243 0.00542 0.00499 0.01060 2.04452 A9 2.09738 0.00255 0.00611 0.00478 0.01109 2.10847 A10 2.08733 0.00229 0.00147 0.00767 0.01044 2.09777 A11 2.12189 -0.00202 0.00986 -0.02667 -0.01748 2.10441 A12 2.07375 -0.00025 -0.01121 0.01910 0.00720 2.08095 A13 2.06854 0.00454 0.02616 -0.00416 0.01769 2.08623 A14 2.07955 0.00206 -0.00754 0.04978 0.03479 2.11435 A15 2.08112 -0.00433 -0.00457 0.00458 -0.00814 2.07299 A16 2.08867 0.00289 -0.00118 0.01648 0.01666 2.10533 A17 2.06827 -0.00277 -0.00934 0.00012 -0.00987 2.05841 A18 2.12386 -0.00005 0.01092 -0.01698 -0.00682 2.11704 A19 2.15621 -0.00539 -0.01001 -0.01643 -0.02674 2.12948 A20 2.04410 0.00159 0.00199 0.00445 0.00658 2.05068 A21 2.08280 0.00381 0.00806 0.01203 0.02022 2.10302 A22 1.97179 0.00475 -0.01059 0.12248 0.09062 2.06241 A23 2.00633 0.00708 0.00607 0.10808 0.09306 2.09938 A24 1.90505 0.00361 0.03339 0.05647 0.06474 1.96979 D1 -0.21359 0.00369 0.01833 0.04492 0.06329 -0.15030 D2 2.94310 0.00342 0.01757 0.04683 0.06470 3.00780 D3 1.88956 0.00155 0.00859 0.02898 0.03731 1.92688 D4 -1.23694 0.00129 0.00784 0.03089 0.03873 -1.19821 D5 -2.37323 -0.00112 -0.00021 -0.00034 -0.00080 -2.37403 D6 0.78345 -0.00139 -0.00096 0.00156 0.00062 0.78407 D7 0.24046 -0.00384 -0.01929 -0.04640 -0.06607 0.17439 D8 -2.91437 -0.00320 -0.01557 -0.04290 -0.05850 -2.97286 D9 -1.86245 -0.00172 -0.00952 -0.03085 -0.04043 -1.90288 D10 1.26590 -0.00108 -0.00579 -0.02734 -0.03286 1.23305 D11 2.39669 0.00061 -0.00228 -0.00223 -0.00445 2.39224 D12 -0.75813 0.00124 0.00144 0.00128 0.00312 -0.75501 D13 0.04395 -0.00086 -0.00244 0.00409 0.00186 0.04582 D14 -3.12039 0.00005 0.00241 0.00979 0.01285 -3.10754 D15 -3.11326 -0.00058 -0.00167 0.00211 0.00038 -3.11288 D16 0.00558 0.00033 0.00317 0.00782 0.01136 0.01695 D17 0.11956 -0.00224 -0.01145 -0.06002 -0.07201 0.04754 D18 2.91177 0.00397 0.02695 0.09743 0.12692 3.03869 D19 -2.99991 -0.00310 -0.01653 -0.06497 -0.08253 -3.08244 D20 -0.20770 0.00311 0.02186 0.09249 0.11641 -0.09130 D21 -0.09505 0.00238 0.01111 0.05979 0.07109 -0.02396 D22 2.97369 0.00337 0.01735 0.05327 0.07048 3.04416 D23 -2.88694 -0.00515 -0.02658 -0.10701 -0.13174 -3.01868 D24 0.18180 -0.00416 -0.02034 -0.11353 -0.13235 0.04945 D25 0.34734 -0.00700 -0.01755 -0.07572 -0.09902 0.24832 D26 2.54957 0.00840 0.02468 0.20557 0.23630 2.78586 D27 3.13701 0.00107 0.02841 0.08121 0.10357 -3.04261 D28 -0.94395 0.01646 0.07064 0.36250 0.43889 -0.50506 D29 -0.09329 0.00073 0.00354 -0.00341 0.00077 -0.09252 D30 3.06182 0.00010 -0.00019 -0.00693 -0.00692 3.05490 D31 3.12355 -0.00018 -0.00190 0.00253 0.00149 3.12503 D32 -0.00453 -0.00081 -0.00564 -0.00099 -0.00620 -0.01073 Item Value Threshold Converged? Maximum Force 0.051758 0.000450 NO RMS Force 0.008170 0.000300 NO Maximum Displacement 0.294499 0.001800 NO RMS Displacement 0.069359 0.001200 NO Predicted change in Energy=-2.318796D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050092 0.049083 0.029886 2 6 0 0.023834 0.021555 1.516003 3 6 0 1.153212 0.054415 2.252353 4 6 0 2.446139 0.176181 1.601774 5 6 0 2.509446 0.320190 0.176272 6 6 0 1.382925 0.315752 -0.565527 7 1 0 1.425891 0.504764 -1.632734 8 1 0 3.478433 0.501303 -0.273039 9 7 0 3.535754 0.323564 2.294348 10 1 0 3.499202 0.132806 3.297058 11 1 0 4.442155 0.101430 1.881285 12 35 0 1.073758 -0.038286 4.147627 13 1 0 -0.947919 -0.042423 1.992394 14 35 0 -0.530322 -1.750553 -0.604427 15 1 0 -0.705495 0.734545 -0.358680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486603 0.000000 3 C 2.481181 1.348624 0.000000 4 C 2.868453 2.428750 1.452494 0.000000 5 C 2.478578 2.839424 2.494016 1.434155 0.000000 6 C 1.483938 2.503287 2.839280 2.418077 1.348828 7 H 2.205624 3.480489 3.920596 3.407479 2.116758 8 H 3.471280 3.919832 3.461786 2.164777 1.083337 9 N 4.165689 3.609794 2.398064 1.299477 2.353628 10 H 4.751609 3.906753 2.569285 1.996200 3.279335 11 H 4.766617 4.434115 3.310143 2.016878 2.586560 12 Br 4.243974 2.833967 1.899203 2.900137 4.238085 13 H 2.203596 1.084134 2.119366 3.423448 3.922137 14 Br 1.994473 2.818453 3.775366 4.175996 3.760007 15 H 1.091675 2.134177 3.276410 3.753391 3.285378 6 7 8 9 10 6 C 0.000000 7 H 1.084667 0.000000 8 H 2.123942 2.462054 0.000000 9 N 3.579612 4.461651 2.574170 0.000000 10 H 4.408136 5.360954 3.589125 1.021349 0.000000 11 H 3.923228 4.648533 2.393694 1.020552 1.701340 12 Br 4.736533 5.816483 5.061216 3.102741 2.575951 13 H 3.479092 4.367602 5.002041 4.508708 4.637860 14 Br 2.816317 3.157632 4.609858 5.407202 5.916561 15 H 2.140017 2.493757 4.191299 5.019527 5.604105 11 12 13 14 15 11 H 0.000000 12 Br 4.062256 0.000000 13 H 5.393138 2.955034 0.000000 14 Br 5.859534 5.299712 3.136172 0.000000 15 H 5.649476 4.906099 2.487970 2.503355 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 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 -1.426847 0.185577 0.937183 2 6 0 -0.134612 -0.529817 0.768867 3 6 0 0.947803 0.065698 0.228010 4 6 0 0.894536 1.464388 -0.160018 5 6 0 -0.296985 2.222438 0.089858 6 6 0 -1.374988 1.641599 0.655431 7 1 0 -2.245420 2.233578 0.916986 8 1 0 -0.277428 3.284143 -0.124662 9 7 0 1.956253 2.087163 -0.576611 10 1 0 2.771741 1.529528 -0.835793 11 1 0 1.868726 2.941552 -1.127870 12 35 0 2.562059 -0.904156 -0.018028 13 1 0 -0.097773 -1.565744 1.086425 14 35 0 -2.719501 -0.619170 -0.350973 15 1 0 -1.856568 -0.016107 1.920248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4440686 0.3918411 0.3262929 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 938.0724914670 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.426847 0.185577 0.937183 2 C 2 1.9255 1.100 -0.134612 -0.529817 0.768867 3 C 3 1.9255 1.100 0.947803 0.065698 0.228010 4 C 4 1.9255 1.100 0.894536 1.464388 -0.160018 5 C 5 1.9255 1.100 -0.296985 2.222438 0.089858 6 C 6 1.9255 1.100 -1.374988 1.641599 0.655431 7 H 7 1.4430 1.100 -2.245420 2.233578 0.916986 8 H 8 1.4430 1.100 -0.277428 3.284143 -0.124662 9 N 9 1.8300 1.100 1.956253 2.087163 -0.576611 10 H 10 1.4430 1.100 2.771741 1.529528 -0.835793 11 H 11 1.4430 1.100 1.868726 2.941552 -1.127870 12 Br 12 2.0945 1.100 2.562059 -0.904156 -0.018028 13 H 13 1.4430 1.100 -0.097773 -1.565744 1.086425 14 Br 14 2.0945 1.100 -2.719501 -0.619170 -0.350973 15 H 15 1.4430 1.100 -1.856568 -0.016107 1.920248 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.60D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/556794/Gau-3539.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 0.002026 -0.000874 -0.001846 Ang= 0.33 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7004352. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1526. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1444 378. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1526. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 453 344. Error on total polarization charges = 0.00799 SCF Done: E(RB3LYP) = -5430.22365924 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0063 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003651265 0.012107659 0.004204479 2 6 0.000574584 -0.004328965 0.000959628 3 6 -0.006187918 0.001297435 -0.001070477 4 6 -0.012040767 0.011409022 -0.004961612 5 6 -0.004818300 -0.000056776 -0.009851584 6 6 0.002951187 -0.004493743 -0.001270152 7 1 -0.000004236 -0.002002139 -0.000366715 8 1 0.000597980 0.000129383 -0.000784009 9 7 0.019557821 -0.023471923 0.019148630 10 1 -0.000282064 0.004958861 -0.000457614 11 1 -0.001544928 0.010473990 -0.002744701 12 35 0.000949469 0.000387564 -0.000145279 13 1 0.000142882 -0.001613226 0.000135457 14 35 -0.002391890 -0.003465305 -0.002020069 15 1 -0.001155085 -0.001331838 -0.000775981 ------------------------------------------------------------------- Cartesian Forces: Max 0.023471923 RMS 0.006941419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022455498 RMS 0.003659994 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.78D-02 DEPred=-2.32D-02 R= 7.66D-01 TightC=F SS= 1.41D+00 RLast= 6.72D-01 DXNew= 8.4853D-01 2.0172D+00 Trust test= 7.66D-01 RLast= 6.72D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00381 0.00548 0.01041 0.01185 Eigenvalues --- 0.01571 0.01582 0.01730 0.01915 0.01932 Eigenvalues --- 0.04835 0.07221 0.11246 0.15332 0.15962 Eigenvalues --- 0.15993 0.15997 0.16021 0.16501 0.16680 Eigenvalues --- 0.18387 0.21797 0.22570 0.24240 0.24815 Eigenvalues --- 0.25345 0.27372 0.29113 0.30952 0.31067 Eigenvalues --- 0.32112 0.33209 0.33235 0.33430 0.42983 Eigenvalues --- 0.44481 0.45885 0.53230 0.57064 RFO step: Lambda=-1.01015556D-02 EMin= 2.98101761D-03 Quartic linear search produced a step of 0.11296. Iteration 1 RMS(Cart)= 0.04357785 RMS(Int)= 0.02374892 Iteration 2 RMS(Cart)= 0.02152343 RMS(Int)= 0.00482945 Iteration 3 RMS(Cart)= 0.00141265 RMS(Int)= 0.00462769 Iteration 4 RMS(Cart)= 0.00000655 RMS(Int)= 0.00462768 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00462768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80927 0.00030 -0.00218 0.00206 -0.00090 2.80837 R2 2.80424 0.00059 -0.00239 0.00356 0.00043 2.80466 R3 3.76901 0.00447 0.00454 0.02062 0.02516 3.79416 R4 2.06297 0.00024 -0.00206 0.00093 -0.00113 2.06184 R5 2.54853 -0.00166 0.00083 -0.00397 -0.00314 2.54539 R6 2.04872 0.00003 -0.00174 0.00000 -0.00174 2.04698 R7 2.74482 0.00325 -0.00842 0.00581 -0.00182 2.74299 R8 3.58897 -0.00020 0.00135 -0.00703 -0.00568 3.58329 R9 2.71016 0.01021 -0.00877 0.03201 0.02403 2.73419 R10 2.45566 0.02246 -0.01984 0.07982 0.05998 2.51564 R11 2.54891 -0.00190 0.00083 -0.00377 -0.00293 2.54598 R12 2.04721 0.00088 -0.00147 0.00159 0.00012 2.04733 R13 2.04972 0.00001 -0.00168 -0.00012 -0.00180 2.04793 R14 1.93007 -0.00137 0.00006 -0.00247 -0.00241 1.92766 R15 1.92856 -0.00254 -0.00009 -0.00443 -0.00452 1.92405 A1 2.00457 0.00208 0.00222 0.00879 0.00923 2.01380 A2 1.87139 -0.00120 -0.00216 -0.00913 -0.01082 1.86056 A3 1.93395 0.00040 0.00218 0.01070 0.01291 1.94686 A4 1.87121 -0.00092 -0.00222 -0.00779 -0.00961 1.86161 A5 1.94551 0.00045 0.00278 0.01099 0.01388 1.95939 A6 1.82548 -0.00129 -0.00358 -0.01807 -0.02167 1.80382 A7 2.13008 -0.00000 -0.00245 0.00318 0.00023 2.13031 A8 2.04452 0.00019 0.00120 -0.00051 0.00093 2.04545 A9 2.10847 -0.00018 0.00125 -0.00258 -0.00109 2.10738 A10 2.09777 0.00140 0.00118 0.00146 0.00365 2.10142 A11 2.10441 0.00105 -0.00197 0.01431 0.01180 2.11621 A12 2.08095 -0.00244 0.00081 -0.01567 -0.01539 2.06555 A13 2.08623 -0.00311 0.00200 -0.00113 -0.00221 2.08402 A14 2.11435 -0.00171 0.00393 -0.01084 -0.01278 2.10156 A15 2.07299 0.00518 -0.00092 0.03126 0.02440 2.09738 A16 2.10533 0.00039 0.00188 -0.00448 -0.00179 2.10355 A17 2.05841 0.00033 -0.00111 0.00279 0.00090 2.05931 A18 2.11704 -0.00065 -0.00077 0.00429 0.00279 2.11983 A19 2.12948 -0.00038 -0.00302 0.00423 0.00067 2.13015 A20 2.05068 -0.00007 0.00074 -0.00261 -0.00161 2.04906 A21 2.10302 0.00045 0.00228 -0.00159 0.00095 2.10397 A22 2.06241 0.00328 0.01024 0.04749 0.03628 2.09868 A23 2.09938 0.00101 0.01051 0.03900 0.02808 2.12747 A24 1.96979 0.00198 0.00731 0.07846 0.06376 2.03355 D1 -0.15030 0.00205 0.00715 0.06809 0.07558 -0.07473 D2 3.00780 0.00189 0.00731 0.06193 0.06936 3.07716 D3 1.92688 0.00133 0.00421 0.05724 0.06147 1.98835 D4 -1.19821 0.00117 0.00438 0.05108 0.05526 -1.14295 D5 -2.37403 -0.00065 -0.00009 0.03625 0.03633 -2.33771 D6 0.78407 -0.00081 0.00007 0.03009 0.03011 0.81418 D7 0.17439 -0.00243 -0.00746 -0.07858 -0.08605 0.08834 D8 -2.97286 -0.00208 -0.00661 -0.07107 -0.07795 -3.05082 D9 -1.90288 -0.00155 -0.00457 -0.06698 -0.07127 -1.97415 D10 1.23305 -0.00120 -0.00371 -0.05947 -0.06317 1.16987 D11 2.39224 0.00027 -0.00050 -0.04668 -0.04704 2.34521 D12 -0.75501 0.00063 0.00035 -0.03918 -0.03894 -0.79395 D13 0.04582 -0.00074 0.00021 -0.01640 -0.01635 0.02947 D14 -3.10754 -0.00027 0.00145 -0.00647 -0.00541 -3.11295 D15 -3.11288 -0.00057 0.00004 -0.01000 -0.00990 -3.12278 D16 0.01695 -0.00010 0.00128 -0.00006 0.00104 0.01799 D17 0.04754 -0.00081 -0.00813 -0.03135 -0.03919 0.00835 D18 3.03869 0.00238 0.01434 0.12122 0.13391 -3.11059 D19 -3.08244 -0.00129 -0.00932 -0.04136 -0.05000 -3.13244 D20 -0.09130 0.00190 0.01315 0.11122 0.12310 0.03181 D21 -0.02396 0.00050 0.00803 0.02109 0.02903 0.00507 D22 3.04416 0.00148 0.00796 0.06099 0.06909 3.11325 D23 -3.01868 -0.00204 -0.01488 -0.12431 -0.14044 3.12407 D24 0.04945 -0.00106 -0.01495 -0.08440 -0.10039 -0.05094 D25 0.24832 -0.00479 -0.01119 -0.09801 -0.11159 0.13672 D26 2.78586 0.00716 0.02669 0.22466 0.25323 3.03909 D27 -3.04261 -0.00232 0.01170 0.05074 0.06056 -2.98205 D28 -0.50506 0.00963 0.04958 0.37341 0.42538 -0.07968 D29 -0.09252 0.00140 0.00009 0.03675 0.03654 -0.05598 D30 3.05490 0.00103 -0.00078 0.02903 0.02821 3.08311 D31 3.12503 0.00034 0.00017 -0.00443 -0.00483 3.12020 D32 -0.01073 -0.00002 -0.00070 -0.01215 -0.01317 -0.02390 Item Value Threshold Converged? Maximum Force 0.022455 0.000450 NO RMS Force 0.003660 0.000300 NO Maximum Displacement 0.319976 0.001800 NO RMS Displacement 0.058566 0.001200 NO Predicted change in Energy=-8.148921D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045516 0.071332 0.027806 2 6 0 0.019583 0.018020 1.512748 3 6 0 1.145405 0.075617 2.249979 4 6 0 2.437478 0.230273 1.606889 5 6 0 2.505754 0.332739 0.165265 6 6 0 1.382574 0.291434 -0.577645 7 1 0 1.427978 0.422240 -1.652481 8 1 0 3.479113 0.474485 -0.288867 9 7 0 3.553188 0.251840 2.332748 10 1 0 3.521307 0.041306 3.330350 11 1 0 4.475291 0.270754 1.901446 12 35 0 1.089440 -0.040573 4.141786 13 1 0 -0.948983 -0.079877 1.987773 14 35 0 -0.593092 -1.717940 -0.621723 15 1 0 -0.703449 0.762678 -0.361483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486126 0.000000 3 C 2.479481 1.346960 0.000000 4 C 2.870583 2.429019 1.451529 0.000000 5 C 2.477902 2.845313 2.502538 1.446873 0.000000 6 C 1.484163 2.510428 2.845749 2.426675 1.347277 7 H 2.204019 3.487929 3.928001 3.417518 2.115138 8 H 3.471657 3.927153 3.471460 2.176817 1.083400 9 N 4.201084 3.635029 2.415642 1.331220 2.408661 10 H 4.794666 3.945414 2.610228 2.044679 3.336772 11 H 4.813855 4.479765 3.353758 2.059389 2.626260 12 Br 4.245837 2.838990 1.896198 2.883794 4.237692 13 H 2.203035 1.083214 2.116457 3.421898 3.927722 14 Br 2.007785 2.818669 3.806034 4.236343 3.798353 15 H 1.091079 2.142436 3.272621 3.744778 3.280441 6 7 8 9 10 6 C 0.000000 7 H 1.083717 0.000000 8 H 2.124235 2.463601 0.000000 9 N 3.630912 4.519690 2.632095 0.000000 10 H 4.461970 5.418094 3.645293 1.020074 0.000000 11 H 3.963738 4.683957 2.414818 1.018161 1.733349 12 Br 4.740168 5.822571 5.060288 3.070534 2.564978 13 H 3.486460 4.376473 5.009835 4.527537 4.669121 14 Br 2.818295 3.118903 4.636850 5.458991 5.970102 15 H 2.149486 2.515065 4.193108 5.063476 5.656728 11 12 13 14 15 11 H 0.000000 12 Br 4.071859 0.000000 13 H 5.436280 2.965887 0.000000 14 Br 6.000816 5.323110 3.101513 0.000000 15 H 5.672934 4.913155 2.507826 2.496671 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 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 -1.425343 0.206241 0.929032 2 6 0 -0.148095 -0.531552 0.747735 3 6 0 0.954487 0.059746 0.248756 4 6 0 0.938638 1.468801 -0.099454 5 6 0 -0.270330 2.237249 0.103835 6 6 0 -1.372305 1.656241 0.616899 7 1 0 -2.260614 2.242925 0.819758 8 1 0 -0.248615 3.292924 -0.138724 9 7 0 2.017222 2.045119 -0.625439 10 1 0 2.820789 1.479087 -0.898275 11 1 0 2.004584 3.007037 -0.958915 12 35 0 2.559237 -0.915092 -0.015887 13 1 0 -0.137353 -1.578446 1.025674 14 35 0 -2.744824 -0.609182 -0.345824 15 1 0 -1.866107 0.009881 1.907615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4485247 0.3877205 0.3231483 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 935.3664357990 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.425343 0.206241 0.929032 2 C 2 1.9255 1.100 -0.148095 -0.531552 0.747735 3 C 3 1.9255 1.100 0.954487 0.059746 0.248756 4 C 4 1.9255 1.100 0.938638 1.468801 -0.099454 5 C 5 1.9255 1.100 -0.270330 2.237249 0.103835 6 C 6 1.9255 1.100 -1.372305 1.656241 0.616899 7 H 7 1.4430 1.100 -2.260614 2.242925 0.819758 8 H 8 1.4430 1.100 -0.248615 3.292924 -0.138724 9 N 9 1.8300 1.100 2.017222 2.045119 -0.625439 10 H 10 1.4430 1.100 2.820789 1.479087 -0.898275 11 H 11 1.4430 1.100 2.004584 3.007037 -0.958915 12 Br 12 2.0945 1.100 2.559237 -0.915092 -0.015887 13 H 13 1.4430 1.100 -0.137353 -1.578446 1.025674 14 Br 14 2.0945 1.100 -2.744824 -0.609182 -0.345824 15 H 15 1.4430 1.100 -1.866107 0.009881 1.907615 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.34D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/556794/Gau-3539.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999991 0.001278 0.000433 0.003990 Ang= 0.48 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7133292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1535. Iteration 1 A*A^-1 deviation from orthogonality is 1.33D-15 for 457 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1535. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 744 711. Error on total polarization charges = 0.00803 SCF Done: E(RB3LYP) = -5430.22850171 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003416972 0.005305738 0.002916459 2 6 -0.000533059 -0.001706910 -0.000689953 3 6 -0.001389115 0.002099570 -0.000150810 4 6 0.021427816 -0.005080643 0.009544356 5 6 -0.000517870 0.005018467 0.002685465 6 6 -0.000190474 -0.000925701 0.000475621 7 1 0.000133948 -0.002083340 -0.000809424 8 1 0.000549324 0.000208958 -0.000691776 9 7 -0.015388814 -0.006121874 -0.010596697 10 1 -0.000602026 0.004155387 -0.002009701 11 1 -0.003149097 0.001842284 -0.000702469 12 35 -0.001342155 0.000040552 0.001221312 13 1 -0.000455046 -0.000903697 0.000267764 14 35 -0.001485189 -0.002033952 -0.001217406 15 1 -0.000475216 0.000185159 -0.000242742 ------------------------------------------------------------------- Cartesian Forces: Max 0.021427816 RMS 0.004963505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023301249 RMS 0.003044517 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.84D-03 DEPred=-8.15D-03 R= 5.94D-01 TightC=F SS= 1.41D+00 RLast= 6.29D-01 DXNew= 1.4270D+00 1.8871D+00 Trust test= 5.94D-01 RLast= 6.29D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00269 0.00375 0.00481 0.00961 0.01182 Eigenvalues --- 0.01569 0.01577 0.01672 0.01919 0.02101 Eigenvalues --- 0.04456 0.07210 0.11509 0.15081 0.15991 Eigenvalues --- 0.15994 0.15999 0.16041 0.16417 0.16722 Eigenvalues --- 0.18410 0.21842 0.22613 0.24310 0.24994 Eigenvalues --- 0.25396 0.27508 0.29882 0.31074 0.31341 Eigenvalues --- 0.32232 0.33209 0.33276 0.33784 0.44449 Eigenvalues --- 0.44510 0.53214 0.53422 0.57031 RFO step: Lambda=-5.51306378D-03 EMin= 2.68787484D-03 Quartic linear search produced a step of -0.05568. Iteration 1 RMS(Cart)= 0.07156804 RMS(Int)= 0.02669481 Iteration 2 RMS(Cart)= 0.02726049 RMS(Int)= 0.00803053 Iteration 3 RMS(Cart)= 0.00175281 RMS(Int)= 0.00780184 Iteration 4 RMS(Cart)= 0.00002068 RMS(Int)= 0.00780181 Iteration 5 RMS(Cart)= 0.00000070 RMS(Int)= 0.00780181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80837 -0.00109 0.00005 -0.00683 -0.00719 2.80118 R2 2.80466 -0.00079 -0.00002 -0.00563 -0.00612 2.79855 R3 3.79416 0.00269 -0.00140 0.03372 0.03232 3.82648 R4 2.06184 0.00052 0.00006 -0.00188 -0.00181 2.06003 R5 2.54539 -0.00015 0.00018 -0.00069 -0.00046 2.54493 R6 2.04698 0.00061 0.00010 -0.00164 -0.00154 2.04543 R7 2.74299 0.00334 0.00010 0.00094 0.00151 2.74451 R8 3.58329 0.00126 0.00032 0.00510 0.00542 3.58871 R9 2.73419 -0.00164 -0.00134 -0.00173 -0.00265 2.73155 R10 2.51564 -0.02330 -0.00334 -0.05642 -0.05976 2.45588 R11 2.54598 -0.00050 0.00016 -0.00117 -0.00106 2.54493 R12 2.04733 0.00081 -0.00001 0.00032 0.00032 2.04765 R13 2.04793 0.00056 0.00010 -0.00172 -0.00162 2.04631 R14 1.92766 -0.00281 0.00013 -0.00681 -0.00668 1.92099 R15 1.92405 -0.00252 0.00025 -0.00762 -0.00737 1.91668 A1 2.01380 0.00113 -0.00051 0.01143 0.01000 2.02381 A2 1.86056 -0.00051 0.00060 -0.00710 -0.00628 1.85429 A3 1.94686 0.00000 -0.00072 0.00819 0.00758 1.95444 A4 1.86161 -0.00019 0.00053 -0.00547 -0.00472 1.85689 A5 1.95939 -0.00020 -0.00077 0.00852 0.00788 1.96727 A6 1.80382 -0.00046 0.00121 -0.02146 -0.02030 1.78351 A7 2.13031 -0.00053 -0.00001 -0.00577 -0.00601 2.12430 A8 2.04545 0.00031 -0.00005 0.00378 0.00375 2.04920 A9 2.10738 0.00022 0.00006 0.00217 0.00226 2.10964 A10 2.10142 -0.00060 -0.00020 0.00209 0.00258 2.10400 A11 2.11621 -0.00200 -0.00066 -0.00403 -0.00508 2.11113 A12 2.06555 0.00260 0.00086 0.00195 0.00242 2.06797 A13 2.08402 0.00003 0.00012 -0.00115 -0.00336 2.08066 A14 2.10156 0.00252 0.00071 0.00438 0.00106 2.10263 A15 2.09738 -0.00252 -0.00136 -0.00028 -0.00560 2.09178 A16 2.10355 0.00002 0.00010 0.00260 0.00279 2.10634 A17 2.05931 0.00043 -0.00005 0.00204 0.00128 2.06059 A18 2.11983 -0.00043 -0.00016 -0.00292 -0.00379 2.11604 A19 2.13015 0.00002 -0.00004 -0.00447 -0.00486 2.12529 A20 2.04906 -0.00015 0.00009 -0.00011 0.00014 2.04920 A21 2.10397 0.00013 -0.00005 0.00457 0.00467 2.10864 A22 2.09868 0.00135 -0.00202 0.04145 0.00250 2.10118 A23 2.12747 -0.00217 -0.00156 0.01709 -0.02139 2.10607 A24 2.03355 0.00165 -0.00355 0.05045 0.00852 2.04208 D1 -0.07473 0.00069 -0.00421 0.05344 0.04935 -0.02537 D2 3.07716 0.00049 -0.00386 0.03293 0.02916 3.10632 D3 1.98835 0.00076 -0.00342 0.04839 0.04492 2.03327 D4 -1.14295 0.00057 -0.00308 0.02788 0.02473 -1.11822 D5 -2.33771 -0.00006 -0.00202 0.02317 0.02120 -2.31650 D6 0.81418 -0.00026 -0.00168 0.00265 0.00101 0.81519 D7 0.08834 -0.00098 0.00479 -0.06928 -0.06454 0.02380 D8 -3.05082 -0.00101 0.00434 -0.06113 -0.05691 -3.10772 D9 -1.97415 -0.00087 0.00397 -0.06333 -0.05925 -2.03340 D10 1.16987 -0.00091 0.00352 -0.05517 -0.05162 1.11826 D11 2.34521 -0.00012 0.00262 -0.03894 -0.03632 2.30888 D12 -0.79395 -0.00016 0.00217 -0.03079 -0.02869 -0.82264 D13 0.02947 -0.00061 0.00091 -0.04734 -0.04635 -0.01688 D14 -3.11295 -0.00055 0.00030 -0.03190 -0.03163 3.13861 D15 -3.12278 -0.00041 0.00055 -0.02610 -0.02546 3.13494 D16 0.01799 -0.00034 -0.00006 -0.01066 -0.01074 0.00725 D17 0.00835 0.00072 0.00218 0.05106 0.05321 0.06156 D18 -3.11059 -0.00078 -0.00746 -0.09866 -0.10619 3.06640 D19 -3.13244 0.00066 0.00278 0.03607 0.03884 -3.09359 D20 0.03181 -0.00084 -0.00685 -0.11366 -0.12056 -0.08875 D21 0.00507 -0.00104 -0.00162 -0.06671 -0.06830 -0.06322 D22 3.11325 -0.00034 -0.00385 -0.00911 -0.01283 3.10042 D23 3.12407 0.00053 0.00782 0.08271 0.09018 -3.06893 D24 -0.05094 0.00122 0.00559 0.14031 0.14565 0.09471 D25 0.13672 -0.00217 0.00621 -0.25878 -0.24807 -0.11135 D26 3.03909 0.00219 -0.01410 0.29459 0.27600 -2.96809 D27 -2.98205 -0.00372 -0.00337 -0.40964 -0.40852 2.89262 D28 -0.07968 0.00064 -0.02368 0.14373 0.11556 0.03588 D29 -0.05598 0.00123 -0.00203 0.07831 0.07613 0.02015 D30 3.08311 0.00127 -0.00157 0.06990 0.06823 -3.13185 D31 3.12020 0.00050 0.00027 0.01859 0.01878 3.13898 D32 -0.02390 0.00053 0.00073 0.01018 0.01088 -0.01302 Item Value Threshold Converged? Maximum Force 0.023301 0.000450 NO RMS Force 0.003045 0.000300 NO Maximum Displacement 0.475706 0.001800 NO RMS Displacement 0.093382 0.001200 NO Predicted change in Energy=-3.875545D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059756 0.108043 0.041121 2 6 0 0.030908 -0.008377 1.518583 3 6 0 1.160655 -0.000062 2.251561 4 6 0 2.458014 0.103705 1.607079 5 6 0 2.521751 0.275556 0.173274 6 6 0 1.399096 0.266838 -0.570512 7 1 0 1.445096 0.386411 -1.645767 8 1 0 3.497641 0.389927 -0.283539 9 7 0 3.541780 0.195571 2.318384 10 1 0 3.487020 0.293039 3.328760 11 1 0 4.429893 0.417734 1.881773 12 35 0 1.098462 -0.145756 4.144007 13 1 0 -0.938393 -0.091654 1.993032 14 35 0 -0.694979 -1.627617 -0.678620 15 1 0 -0.659597 0.840969 -0.324545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482322 0.000000 3 C 2.471783 1.346720 0.000000 4 C 2.864243 2.431303 1.452330 0.000000 5 C 2.471224 2.845131 2.499565 1.445473 0.000000 6 C 1.480927 2.512369 2.844677 2.426896 1.346718 7 H 2.200511 3.488394 3.926759 3.418616 2.116693 8 H 3.464667 3.927406 3.469917 2.176507 1.083568 9 N 4.161500 3.606591 2.390083 1.299594 2.376627 10 H 4.752782 3.913093 2.580357 2.014668 3.299870 11 H 4.752053 4.434472 3.316506 2.015535 2.565188 12 Br 4.239930 2.837499 1.899065 2.889051 4.239101 13 H 2.201394 1.082397 2.116891 3.423843 3.926698 14 Br 2.024887 2.824278 3.831223 4.261837 3.833424 15 H 1.090119 2.143666 3.264501 3.740885 3.269326 6 7 8 9 10 6 C 0.000000 7 H 1.082861 0.000000 8 H 2.121649 2.463457 0.000000 9 N 3.597485 4.488541 2.609545 0.000000 10 H 4.423170 5.378112 3.613613 1.016542 0.000000 11 H 3.901564 4.620988 2.357635 1.014264 1.731569 12 Br 4.742079 5.824504 5.064206 3.069073 2.561714 13 H 3.487711 4.376120 5.009300 4.501145 4.638581 14 Br 2.825915 3.093801 4.669543 5.500561 6.102223 15 H 2.151358 2.526259 4.181835 5.005315 5.553493 11 12 13 14 15 11 H 0.000000 12 Br 4.066160 0.000000 13 H 5.393547 2.962837 0.000000 14 Br 6.083040 5.354444 3.091304 0.000000 15 H 5.563261 4.902281 2.513697 2.494101 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 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 -1.404790 0.237374 0.910577 2 6 0 -0.146770 -0.521722 0.714525 3 6 0 0.960727 0.060054 0.215884 4 6 0 0.949573 1.460495 -0.168699 5 6 0 -0.242157 2.245656 0.060850 6 6 0 -1.356357 1.674658 0.557003 7 1 0 -2.253103 2.258963 0.721386 8 1 0 -0.217000 3.297741 -0.197225 9 7 0 2.039864 2.042141 -0.571065 10 1 0 2.929561 1.552178 -0.529433 11 1 0 2.073534 3.048022 -0.696760 12 35 0 2.562636 -0.931806 -0.021922 13 1 0 -0.146064 -1.566582 0.997101 14 35 0 -2.773730 -0.607758 -0.319025 15 1 0 -1.839025 0.060350 1.894682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4560171 0.3848633 0.3193846 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 934.2435464215 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.404790 0.237374 0.910577 2 C 2 1.9255 1.100 -0.146770 -0.521722 0.714525 3 C 3 1.9255 1.100 0.960727 0.060054 0.215884 4 C 4 1.9255 1.100 0.949573 1.460495 -0.168699 5 C 5 1.9255 1.100 -0.242157 2.245656 0.060850 6 C 6 1.9255 1.100 -1.356357 1.674658 0.557003 7 H 7 1.4430 1.100 -2.253103 2.258963 0.721386 8 H 8 1.4430 1.100 -0.217000 3.297741 -0.197225 9 N 9 1.8300 1.100 2.039864 2.042141 -0.571065 10 H 10 1.4430 1.100 2.929561 1.552178 -0.529433 11 H 11 1.4430 1.100 2.073534 3.048022 -0.696760 12 Br 12 2.0945 1.100 2.562636 -0.931806 -0.021922 13 H 13 1.4430 1.100 -0.146064 -1.566582 0.997101 14 Br 14 2.0945 1.100 -2.773730 -0.607758 -0.319025 15 H 15 1.4430 1.100 -1.839025 0.060350 1.894682 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.17D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/556794/Gau-3539.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 0.001771 -0.000558 0.002687 Ang= 0.37 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6940323. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 668. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1515 1369. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 668. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1515 1369. Error on total polarization charges = 0.00807 SCF Done: E(RB3LYP) = -5430.22788769 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0063 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000246767 -0.002907870 -0.000138957 2 6 0.001216101 -0.000053775 -0.000016146 3 6 -0.004058076 -0.005588156 0.000216965 4 6 -0.008222859 0.016166425 -0.004182135 5 6 -0.000873168 -0.007675085 -0.003064482 6 6 0.000383407 -0.000365370 0.001568358 7 1 0.000054888 0.000777277 -0.000979209 8 1 0.000601996 0.000661200 -0.000421140 9 7 0.008936056 0.004576773 0.004710197 10 1 0.001362515 -0.005013186 0.001446821 11 1 0.002368679 -0.002581900 0.000349875 12 35 -0.000421680 0.000160477 0.000330723 13 1 -0.000965193 0.000337388 0.000422170 14 35 -0.000380042 0.000080916 -0.000255622 15 1 -0.000249389 0.001424884 0.000012581 ------------------------------------------------------------------- Cartesian Forces: Max 0.016166425 RMS 0.003791439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013911969 RMS 0.002279932 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 6.14D-04 DEPred=-3.88D-03 R=-1.58D-01 Trust test=-1.58D-01 RLast= 6.52D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00306 0.00432 0.00771 0.01176 0.01544 Eigenvalues --- 0.01572 0.01651 0.01911 0.01967 0.02451 Eigenvalues --- 0.04256 0.07133 0.11725 0.14293 0.15981 Eigenvalues --- 0.15996 0.15999 0.16019 0.16414 0.16814 Eigenvalues --- 0.18384 0.21783 0.22604 0.24225 0.24843 Eigenvalues --- 0.25325 0.27349 0.28496 0.31072 0.31163 Eigenvalues --- 0.32121 0.33209 0.33247 0.33448 0.43973 Eigenvalues --- 0.44478 0.49118 0.53278 0.57037 RFO step: Lambda=-1.41381061D-03 EMin= 3.05777686D-03 Quartic linear search produced a step of -0.53635. Iteration 1 RMS(Cart)= 0.05889299 RMS(Int)= 0.01040340 Iteration 2 RMS(Cart)= 0.01118259 RMS(Int)= 0.00210680 Iteration 3 RMS(Cart)= 0.00022037 RMS(Int)= 0.00209513 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00209513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80118 0.00009 0.00386 -0.00370 -0.00044 2.80074 R2 2.79855 0.00017 0.00328 -0.00258 0.00014 2.79869 R3 3.82648 0.00017 -0.01733 0.02490 0.00757 3.83405 R4 2.06003 0.00112 0.00097 0.00271 0.00368 2.06371 R5 2.54493 -0.00022 0.00024 -0.00086 -0.00064 2.54429 R6 2.04543 0.00102 0.00083 0.00260 0.00343 2.04887 R7 2.74451 0.00468 -0.00081 0.02153 0.02130 2.76581 R8 3.58871 0.00033 -0.00291 0.00747 0.00456 3.59327 R9 2.73155 0.00225 0.00142 0.00592 0.00795 2.73949 R10 2.45588 0.01391 0.03205 -0.03590 -0.00385 2.45203 R11 2.54493 -0.00037 0.00057 -0.00179 -0.00119 2.54373 R12 2.04765 0.00079 -0.00017 0.00363 0.00346 2.05111 R13 2.04631 0.00106 0.00087 0.00252 0.00338 2.04970 R14 1.92099 0.00089 0.00358 -0.00596 -0.00238 1.91860 R15 1.91668 0.00135 0.00395 -0.00562 -0.00166 1.91502 A1 2.02381 0.00015 -0.00537 0.00949 0.00343 2.02724 A2 1.85429 0.00025 0.00337 -0.00336 0.00014 1.85443 A3 1.95444 -0.00025 -0.00407 0.00359 -0.00007 1.95436 A4 1.85689 0.00008 0.00253 -0.00235 0.00040 1.85728 A5 1.96727 -0.00020 -0.00422 0.00312 -0.00079 1.96648 A6 1.78351 0.00002 0.01089 -0.01485 -0.00405 1.77946 A7 2.12430 0.00038 0.00322 -0.00267 0.00047 2.12478 A8 2.04920 -0.00026 -0.00201 0.00166 -0.00027 2.04893 A9 2.10964 -0.00012 -0.00121 0.00084 -0.00029 2.10935 A10 2.10400 0.00016 -0.00138 -0.00061 -0.00096 2.10303 A11 2.11113 -0.00083 0.00272 -0.00822 -0.00605 2.10509 A12 2.06797 0.00067 -0.00130 0.00894 0.00708 2.07506 A13 2.08066 -0.00168 0.00180 -0.00267 -0.00375 2.07691 A14 2.10263 0.00179 -0.00057 0.01675 0.01056 2.11318 A15 2.09178 0.00044 0.00300 0.00121 -0.00127 2.09052 A16 2.10634 0.00037 -0.00150 0.00054 0.00043 2.10677 A17 2.06059 0.00000 -0.00068 0.00369 0.00267 2.06326 A18 2.11604 -0.00036 0.00203 -0.00479 -0.00308 2.11296 A19 2.12529 0.00074 0.00260 -0.00060 0.00198 2.12727 A20 2.04920 -0.00029 -0.00007 -0.00085 -0.00090 2.04830 A21 2.10864 -0.00044 -0.00251 0.00143 -0.00106 2.10758 A22 2.10118 0.00129 -0.00134 0.01079 0.01824 2.11942 A23 2.10607 0.00169 0.01147 -0.01357 0.00669 2.11276 A24 2.04208 -0.00125 -0.00457 0.00470 0.00892 2.05099 D1 -0.02537 0.00011 -0.02647 0.07577 0.04912 0.02375 D2 3.10632 0.00002 -0.01564 0.05723 0.04157 -3.13529 D3 2.03327 0.00047 -0.02409 0.07602 0.05175 2.08501 D4 -1.11822 0.00038 -0.01326 0.05749 0.04419 -1.07403 D5 -2.31650 0.00052 -0.01137 0.05843 0.04703 -2.26947 D6 0.81519 0.00043 -0.00054 0.03989 0.03948 0.85468 D7 0.02380 0.00000 0.03462 -0.08957 -0.05505 -0.03125 D8 -3.10772 0.00012 0.03052 -0.08669 -0.05610 3.11936 D9 -2.03340 -0.00045 0.03178 -0.08928 -0.05754 -2.09095 D10 1.11826 -0.00033 0.02768 -0.08640 -0.05859 1.05966 D11 2.30888 -0.00043 0.01948 -0.07185 -0.05260 2.25629 D12 -0.82264 -0.00031 0.01539 -0.06897 -0.05365 -0.87628 D13 -0.01688 0.00093 0.02486 -0.01481 0.01010 -0.00678 D14 3.13861 0.00038 0.01696 -0.02448 -0.00719 3.13141 D15 3.13494 0.00103 0.01366 0.00435 0.01791 -3.13033 D16 0.00725 0.00047 0.00576 -0.00532 0.00062 0.00787 D17 0.06156 -0.00213 -0.02854 -0.03790 -0.06625 -0.00469 D18 3.06640 0.00255 0.05696 0.09026 0.14776 -3.06902 D19 -3.09359 -0.00160 -0.02083 -0.02860 -0.04935 3.14024 D20 -0.08875 0.00308 0.06466 0.09956 0.16466 0.07591 D21 -0.06322 0.00223 0.03663 0.02420 0.06054 -0.00269 D22 3.10042 0.00146 0.00688 0.05307 0.05944 -3.12333 D23 -3.06893 -0.00253 -0.04837 -0.10439 -0.15159 3.06267 D24 0.09471 -0.00330 -0.07812 -0.07552 -0.15269 -0.05798 D25 -0.11135 0.00215 0.13305 -0.12984 0.00286 -0.10849 D26 -2.96809 -0.00478 -0.14803 -0.13852 -0.28694 3.02815 D27 2.89262 0.00669 0.21911 -0.00116 0.21834 3.11096 D28 0.03588 -0.00024 -0.06198 -0.00984 -0.07146 -0.03558 D29 0.02015 -0.00112 -0.04083 0.04183 0.00115 0.02130 D30 -3.13185 -0.00124 -0.03659 0.03884 0.00224 -3.12962 D31 3.13898 -0.00032 -0.01007 0.01214 0.00236 3.14134 D32 -0.01302 -0.00044 -0.00583 0.00915 0.00344 -0.00957 Item Value Threshold Converged? Maximum Force 0.013912 0.000450 NO RMS Force 0.002280 0.000300 NO Maximum Displacement 0.285532 0.001800 NO RMS Displacement 0.064859 0.001200 NO Predicted change in Energy=-2.308971D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060260 0.095949 0.041331 2 6 0 0.026620 -0.020882 1.518424 3 6 0 1.147798 0.051377 2.260365 4 6 0 2.450556 0.241528 1.620995 5 6 0 2.516068 0.344977 0.176497 6 6 0 1.398680 0.264814 -0.569802 7 1 0 1.448068 0.331043 -1.651303 8 1 0 3.490447 0.468502 -0.285481 9 7 0 3.545762 0.232884 2.316772 10 1 0 3.528440 0.187921 3.330909 11 1 0 4.452286 0.266637 1.865088 12 35 0 1.065615 -0.086163 4.155081 13 1 0 -0.942573 -0.151245 1.986598 14 35 0 -0.685115 -1.646446 -0.683150 15 1 0 -0.665809 0.823430 -0.327732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482088 0.000000 3 C 2.471606 1.346379 0.000000 4 C 2.868806 2.440255 1.463602 0.000000 5 C 2.472100 2.851661 2.510154 1.449678 0.000000 6 C 1.481001 2.514927 2.849271 2.430345 1.346086 7 H 2.201429 3.491638 3.933132 3.423584 2.116996 8 H 3.465801 3.935945 3.484728 2.183469 1.085401 9 N 4.164745 3.617473 2.405485 1.297557 2.377732 10 H 4.781010 3.948600 2.613842 2.022008 3.316606 11 H 4.758688 4.448523 3.335000 2.016713 2.570294 12 Br 4.238731 2.834737 1.901478 2.906378 4.256621 13 H 2.202463 1.084213 2.117936 3.435297 3.935086 14 Br 2.028891 2.827712 3.860888 4.325039 3.866825 15 H 1.092068 2.144904 3.253226 3.721274 3.256918 6 7 8 9 10 6 C 0.000000 7 H 1.084652 0.000000 8 H 2.120806 2.460828 0.000000 9 N 3.597679 4.489496 2.613483 0.000000 10 H 4.444923 5.401007 3.627457 1.015281 0.000000 11 H 3.905535 4.625416 2.364493 1.013383 1.734451 12 Br 4.749593 5.833903 5.089798 3.103594 2.611491 13 H 3.491383 4.379737 5.019770 4.516826 4.681043 14 Br 2.829834 3.065657 4.697495 5.516496 6.101772 15 H 2.152386 2.542197 4.171597 5.007941 5.601898 11 12 13 14 15 11 H 0.000000 12 Br 4.103422 0.000000 13 H 5.412383 2.956243 0.000000 14 Br 6.045353 5.376618 3.070744 0.000000 15 H 5.595836 4.890890 2.526403 2.495393 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 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 -1.398777 0.232436 0.897425 2 6 0 -0.145198 -0.528773 0.683681 3 6 0 0.974385 0.063962 0.227682 4 6 0 0.984050 1.494336 -0.082265 5 6 0 -0.231622 2.261917 0.103554 6 6 0 -1.355577 1.671745 0.551179 7 1 0 -2.268546 2.243034 0.679971 8 1 0 -0.215012 3.317973 -0.146576 9 7 0 2.031584 2.061000 -0.597259 10 1 0 2.903766 1.554662 -0.714375 11 1 0 2.006654 3.027195 -0.901873 12 35 0 2.569974 -0.940394 -0.019272 13 1 0 -0.156071 -1.585742 0.924963 14 35 0 -2.788014 -0.608403 -0.318884 15 1 0 -1.824050 0.050042 1.886611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4387094 0.3822701 0.3166481 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 931.2487367595 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.398777 0.232436 0.897425 2 C 2 1.9255 1.100 -0.145198 -0.528773 0.683681 3 C 3 1.9255 1.100 0.974385 0.063962 0.227682 4 C 4 1.9255 1.100 0.984050 1.494336 -0.082265 5 C 5 1.9255 1.100 -0.231622 2.261917 0.103554 6 C 6 1.9255 1.100 -1.355577 1.671745 0.551179 7 H 7 1.4430 1.100 -2.268546 2.243034 0.679971 8 H 8 1.4430 1.100 -0.215012 3.317973 -0.146576 9 N 9 1.8300 1.100 2.031584 2.061000 -0.597259 10 H 10 1.4430 1.100 2.903766 1.554662 -0.714375 11 H 11 1.4430 1.100 2.006654 3.027195 -0.901873 12 Br 12 2.0945 1.100 2.569974 -0.940394 -0.019272 13 H 13 1.4430 1.100 -0.156071 -1.585742 0.924963 14 Br 14 2.0945 1.100 -2.788014 -0.608403 -0.318884 15 H 15 1.4430 1.100 -1.824050 0.050042 1.886611 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.15D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556794/Gau-3539.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 0.000753 -0.001090 0.002893 Ang= 0.36 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000956 -0.000500 0.000205 Ang= -0.13 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. Inv3: Mode=1 IEnd= 7068675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 304. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1521 1275. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 304. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1521 1275. Error on total polarization charges = 0.00809 SCF Done: E(RB3LYP) = -5430.22942854 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001081650 -0.003723495 -0.001187830 2 6 0.000767743 0.002058316 0.000053388 3 6 0.000830433 0.004854385 -0.000543364 4 6 -0.011883088 -0.008987647 -0.006564390 5 6 -0.000599089 -0.000365350 0.000167058 6 6 -0.000301533 0.001297296 0.000596128 7 1 -0.000008152 0.000341586 0.000247481 8 1 -0.000230615 0.000268133 0.000689991 9 7 0.007859959 0.002411540 0.005343386 10 1 -0.000015060 -0.001859425 0.001777155 11 1 0.002329007 0.002528977 0.000211406 12 35 0.001279976 0.000078741 -0.001150360 13 1 0.000344592 -0.000493869 -0.000198631 14 35 0.000294045 0.000805535 0.000259996 15 1 0.000413431 0.000785277 0.000298586 ------------------------------------------------------------------- Cartesian Forces: Max 0.011883088 RMS 0.003105573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012496012 RMS 0.001822354 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 DE= -9.27D-04 DEPred=-2.31D-03 R= 4.01D-01 Trust test= 4.01D-01 RLast= 4.84D-01 DXMaxT set to 7.14D-01 ITU= 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00354 0.00559 0.00943 0.01231 0.01545 Eigenvalues --- 0.01573 0.01615 0.01901 0.01940 0.03158 Eigenvalues --- 0.04435 0.07061 0.11761 0.14535 0.15989 Eigenvalues --- 0.15994 0.15997 0.16083 0.16394 0.16873 Eigenvalues --- 0.18422 0.21797 0.22630 0.24229 0.24912 Eigenvalues --- 0.25365 0.27243 0.29622 0.31092 0.31909 Eigenvalues --- 0.32350 0.33209 0.33256 0.33759 0.44446 Eigenvalues --- 0.44591 0.52858 0.53303 0.57159 RFO step: Lambda=-9.47387577D-04 EMin= 3.54367147D-03 Quartic linear search produced a step of -0.34706. Iteration 1 RMS(Cart)= 0.04144876 RMS(Int)= 0.00285257 Iteration 2 RMS(Cart)= 0.00331544 RMS(Int)= 0.00051120 Iteration 3 RMS(Cart)= 0.00002240 RMS(Int)= 0.00051074 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80074 -0.00014 0.00265 -0.00309 -0.00046 2.80028 R2 2.79869 -0.00033 0.00207 -0.00264 -0.00055 2.79814 R3 3.83405 -0.00089 -0.01384 0.01284 -0.00101 3.83304 R4 2.06371 0.00014 -0.00065 0.00158 0.00093 2.06464 R5 2.54429 -0.00043 0.00038 -0.00064 -0.00029 2.54399 R6 2.04887 -0.00033 -0.00066 0.00102 0.00037 2.04923 R7 2.76581 -0.00386 -0.00792 0.00593 -0.00200 2.76380 R8 3.59327 -0.00121 -0.00346 0.00214 -0.00132 3.59195 R9 2.73949 -0.00103 -0.00184 -0.00116 -0.00298 2.73651 R10 2.45203 0.01250 0.02208 -0.01407 0.00801 2.46003 R11 2.54373 -0.00003 0.00078 -0.00091 -0.00009 2.54364 R12 2.05111 -0.00047 -0.00131 0.00136 0.00005 2.05116 R13 2.04970 -0.00023 -0.00061 0.00110 0.00049 2.05018 R14 1.91860 0.00186 0.00314 -0.00196 0.00119 1.91979 R15 1.91502 0.00207 0.00313 -0.00138 0.00176 1.91677 A1 2.02724 -0.00100 -0.00466 0.00288 -0.00131 2.02593 A2 1.85443 0.00082 0.00213 0.00267 0.00471 1.85914 A3 1.95436 -0.00013 -0.00260 -0.00148 -0.00422 1.95014 A4 1.85728 0.00044 0.00150 0.00266 0.00405 1.86133 A5 1.96648 -0.00001 -0.00246 -0.00168 -0.00424 1.96224 A6 1.77946 0.00015 0.00845 -0.00558 0.00292 1.78238 A7 2.12478 0.00009 0.00192 -0.00221 0.00011 2.12489 A8 2.04893 -0.00007 -0.00121 0.00113 -0.00022 2.04871 A9 2.10935 -0.00002 -0.00068 0.00091 0.00009 2.10943 A10 2.10303 0.00079 -0.00056 0.00061 0.00041 2.10344 A11 2.10509 0.00180 0.00386 -0.00253 0.00115 2.10623 A12 2.07506 -0.00258 -0.00330 0.00193 -0.00156 2.07350 A13 2.07691 -0.00001 0.00247 -0.00198 0.00001 2.07692 A14 2.11318 -0.00137 -0.00403 0.00663 0.00149 2.11467 A15 2.09052 0.00153 0.00238 -0.00022 0.00105 2.09157 A16 2.10677 0.00015 -0.00112 0.00060 0.00009 2.10686 A17 2.06326 -0.00061 -0.00137 0.00044 -0.00102 2.06224 A18 2.11296 0.00047 0.00238 -0.00126 0.00103 2.11399 A19 2.12727 0.00000 0.00100 -0.00089 0.00059 2.12786 A20 2.04830 0.00004 0.00027 -0.00024 -0.00022 2.04808 A21 2.10758 -0.00004 -0.00125 0.00107 -0.00042 2.10716 A22 2.11942 -0.00077 -0.00720 0.00378 -0.00124 2.11818 A23 2.11276 0.00149 0.00510 -0.00496 0.00232 2.11509 A24 2.05099 -0.00073 -0.00605 0.00128 -0.00259 2.04840 D1 0.02375 -0.00062 -0.03418 0.03744 0.00323 0.02697 D2 -3.13529 -0.00046 -0.02455 0.02610 0.00147 -3.13383 D3 2.08501 -0.00007 -0.03355 0.04440 0.01093 2.09594 D4 -1.07403 0.00009 -0.02392 0.03306 0.00917 -1.06486 D5 -2.26947 0.00048 -0.02368 0.03861 0.01493 -2.25454 D6 0.85468 0.00065 -0.01405 0.02728 0.01317 0.86785 D7 -0.03125 0.00089 0.04151 -0.04114 0.00046 -0.03079 D8 3.11936 0.00088 0.03922 -0.03393 0.00538 3.12474 D9 -2.09095 0.00014 0.04054 -0.04812 -0.00761 -2.09856 D10 1.05966 0.00013 0.03825 -0.04091 -0.00269 1.05698 D11 2.25629 -0.00028 0.03086 -0.04221 -0.01130 2.24498 D12 -0.87628 -0.00029 0.02857 -0.03501 -0.00638 -0.88266 D13 -0.00678 -0.00033 0.01258 -0.02451 -0.01205 -0.01884 D14 3.13141 -0.00006 0.01347 -0.01776 -0.00440 3.12701 D15 -3.13033 -0.00050 0.00262 -0.01279 -0.01023 -3.14056 D16 0.00787 -0.00023 0.00351 -0.00604 -0.00258 0.00529 D17 -0.00469 0.00105 0.00453 0.01268 0.01713 0.01244 D18 -3.06902 -0.00129 -0.01443 -0.05353 -0.06804 -3.13706 D19 3.14024 0.00078 0.00365 0.00605 0.00961 -3.13333 D20 0.07591 -0.00157 -0.01531 -0.06016 -0.07555 0.00036 D21 -0.00269 -0.00080 0.00269 -0.01630 -0.01350 -0.01619 D22 -3.12333 -0.00119 -0.01617 -0.00393 -0.01999 3.13986 D23 3.06267 0.00139 0.02131 0.04935 0.07053 3.13320 D24 -0.05798 0.00100 0.00244 0.06172 0.06404 0.00606 D25 -0.10849 0.00260 0.08510 0.12638 0.21158 0.10309 D26 3.02815 0.00321 0.00380 0.15194 0.15572 -3.09931 D27 3.11096 0.00030 0.06601 0.05973 0.12575 -3.04647 D28 -0.03558 0.00092 -0.01530 0.08529 0.06990 0.03431 D29 0.02130 -0.00017 -0.02682 0.03168 0.00498 0.02628 D30 -3.12962 -0.00016 -0.02446 0.02422 -0.00011 -3.12972 D31 3.14134 0.00022 -0.00734 0.01898 0.01164 -3.13021 D32 -0.00957 0.00022 -0.00497 0.01152 0.00655 -0.00302 Item Value Threshold Converged? Maximum Force 0.012496 0.000450 NO RMS Force 0.001822 0.000300 NO Maximum Displacement 0.271114 0.001800 NO RMS Displacement 0.041958 0.001200 NO Predicted change in Energy=-9.423545D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059820 0.096074 0.040345 2 6 0 0.026378 -0.019778 1.517276 3 6 0 1.148620 0.042249 2.258250 4 6 0 2.453423 0.204663 1.617828 5 6 0 2.518751 0.313441 0.175298 6 6 0 1.400122 0.247738 -0.570472 7 1 0 1.449871 0.318214 -1.651947 8 1 0 3.493915 0.435220 -0.285544 9 7 0 3.546987 0.261107 2.321816 10 1 0 3.538100 0.105977 3.325773 11 1 0 4.448285 0.410104 1.881031 12 35 0 1.068085 -0.086310 4.152966 13 1 0 -0.944015 -0.139164 1.986342 14 35 0 -0.720471 -1.627355 -0.691214 15 1 0 -0.650768 0.842145 -0.323160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481845 0.000000 3 C 2.471333 1.346224 0.000000 4 C 2.868725 2.439474 1.462542 0.000000 5 C 2.472206 2.850239 2.507886 1.448101 0.000000 6 C 1.480713 2.513449 2.847305 2.428982 1.346038 7 H 2.201237 3.490637 3.931482 3.422199 2.116920 8 H 3.466156 3.934590 3.482201 2.181423 1.085427 9 N 4.170453 3.622274 2.409170 1.301794 2.380662 10 H 4.784618 3.952047 2.617877 2.025670 3.317772 11 H 4.769211 4.457621 3.341467 2.022611 2.577203 12 Br 4.238339 2.834863 1.900780 2.903575 4.252773 13 H 2.202255 1.084407 2.118011 3.434619 3.933889 14 Br 2.028359 2.831874 3.870454 4.331463 3.874285 15 H 1.092563 2.142112 3.246739 3.716157 3.251744 6 7 8 9 10 6 C 0.000000 7 H 1.084911 0.000000 8 H 2.121392 2.461476 0.000000 9 N 3.602019 4.493546 2.613706 0.000000 10 H 4.446546 5.402170 3.626563 1.015910 0.000000 11 H 3.915039 4.634746 2.367594 1.014313 1.734418 12 Br 4.746862 5.831503 5.084980 3.101413 2.611934 13 H 3.490268 4.379160 5.018627 4.521268 4.684392 14 Br 2.833278 3.068979 4.709547 5.554803 6.105411 15 H 2.149566 2.540249 4.164781 4.995463 5.603862 11 12 13 14 15 11 H 0.000000 12 Br 4.102909 0.000000 13 H 5.421226 2.957296 0.000000 14 Br 6.122395 5.388862 3.071480 0.000000 15 H 5.571846 4.883871 2.526413 2.497750 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 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 -1.397201 0.240874 0.885681 2 6 0 -0.147080 -0.526218 0.674418 3 6 0 0.975332 0.060353 0.217861 4 6 0 0.988082 1.485738 -0.109467 5 6 0 -0.220739 2.260311 0.079695 6 6 0 -1.346828 1.677802 0.531831 7 1 0 -2.255635 2.255584 0.663241 8 1 0 -0.195527 3.317261 -0.166012 9 7 0 2.064968 2.064622 -0.556543 10 1 0 2.900669 1.530015 -0.775342 11 1 0 2.084672 3.060269 -0.749232 12 35 0 2.568924 -0.948112 -0.019680 13 1 0 -0.162525 -1.582404 0.919715 14 35 0 -2.801018 -0.603243 -0.310565 15 1 0 -1.812545 0.071213 1.881873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4431865 0.3807720 0.3150683 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 930.5606170492 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.397201 0.240874 0.885681 2 C 2 1.9255 1.100 -0.147080 -0.526218 0.674418 3 C 3 1.9255 1.100 0.975332 0.060353 0.217861 4 C 4 1.9255 1.100 0.988082 1.485738 -0.109467 5 C 5 1.9255 1.100 -0.220739 2.260311 0.079695 6 C 6 1.9255 1.100 -1.346828 1.677802 0.531831 7 H 7 1.4430 1.100 -2.255635 2.255584 0.663241 8 H 8 1.4430 1.100 -0.195527 3.317261 -0.166012 9 N 9 1.8300 1.100 2.064968 2.064622 -0.556543 10 H 10 1.4430 1.100 2.900669 1.530015 -0.775342 11 H 11 1.4430 1.100 2.084672 3.060269 -0.749232 12 Br 12 2.0945 1.100 2.568924 -0.948112 -0.019680 13 H 13 1.4430 1.100 -0.162525 -1.582404 0.919715 14 Br 14 2.0945 1.100 -2.801018 -0.603243 -0.310565 15 H 15 1.4430 1.100 -1.812545 0.071213 1.881873 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.07D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/556794/Gau-3539.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 0.000270 -0.000004 0.001864 Ang= 0.22 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7114800. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 309. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 701 623. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 309. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 899 700. Error on total polarization charges = 0.00805 SCF Done: E(RB3LYP) = -5430.22982384 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001029686 -0.003547007 -0.001260683 2 6 0.000302173 0.000977112 0.000199960 3 6 0.001766260 -0.001517931 -0.000686151 4 6 -0.008447402 0.000977455 -0.002923114 5 6 -0.000144962 0.000522556 -0.000249819 6 6 -0.000290886 0.001184535 -0.000055993 7 1 0.000010405 0.000162262 0.000396251 8 1 -0.000356977 -0.000094953 0.000392394 9 7 0.004886274 -0.001854202 0.002961721 10 1 -0.000482967 0.002400242 0.001576302 11 1 0.001560632 -0.001167158 0.000033479 12 35 0.001056783 0.000002206 -0.000881970 13 1 0.000376361 0.000407331 -0.000155033 14 35 0.000448232 0.001120996 0.000478580 15 1 0.000345761 0.000426557 0.000174075 ------------------------------------------------------------------- Cartesian Forces: Max 0.008447402 RMS 0.001873794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007454199 RMS 0.001207759 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 7 DE= -3.95D-04 DEPred=-9.42D-04 R= 4.19D-01 Trust test= 4.19D-01 RLast= 3.34D-01 DXMaxT set to 7.14D-01 ITU= 0 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00387 0.00773 0.01193 0.01495 0.01570 Eigenvalues --- 0.01593 0.01882 0.01898 0.02335 0.03042 Eigenvalues --- 0.04466 0.07002 0.11692 0.14794 0.15990 Eigenvalues --- 0.15996 0.15998 0.16091 0.16383 0.16904 Eigenvalues --- 0.18438 0.21797 0.22635 0.24199 0.24977 Eigenvalues --- 0.25468 0.27554 0.30093 0.31091 0.31861 Eigenvalues --- 0.32650 0.33209 0.33296 0.35102 0.44460 Eigenvalues --- 0.44786 0.53293 0.56254 0.57935 RFO step: Lambda=-4.42488057D-04 EMin= 3.86979354D-03 Quartic linear search produced a step of -0.35530. Iteration 1 RMS(Cart)= 0.02160430 RMS(Int)= 0.00083089 Iteration 2 RMS(Cart)= 0.00084708 RMS(Int)= 0.00009964 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00009963 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80028 0.00018 0.00016 0.00070 0.00090 2.80118 R2 2.79814 -0.00013 0.00019 0.00018 0.00041 2.79855 R3 3.83304 -0.00128 0.00036 -0.00793 -0.00758 3.82547 R4 2.06464 -0.00000 -0.00033 -0.00007 -0.00040 2.06424 R5 2.54399 -0.00019 0.00010 -0.00006 0.00004 2.54404 R6 2.04923 -0.00045 -0.00013 -0.00071 -0.00084 2.04840 R7 2.76380 -0.00349 0.00071 -0.00938 -0.00870 2.75510 R8 3.59195 -0.00092 0.00047 -0.00368 -0.00321 3.58874 R9 2.73651 -0.00010 0.00106 -0.00358 -0.00256 2.73396 R10 2.46003 0.00745 -0.00284 0.01730 0.01445 2.47449 R11 2.54364 0.00014 0.00003 0.00039 0.00041 2.54406 R12 2.05116 -0.00050 -0.00002 -0.00118 -0.00119 2.04996 R13 2.05018 -0.00038 -0.00017 -0.00057 -0.00075 2.04944 R14 1.91979 0.00120 -0.00042 0.00260 0.00218 1.92197 R15 1.91677 0.00120 -0.00062 0.00289 0.00226 1.91904 A1 2.02593 -0.00066 0.00047 -0.00321 -0.00275 2.02318 A2 1.85914 0.00040 -0.00167 0.00411 0.00244 1.86157 A3 1.95014 0.00002 0.00150 -0.00376 -0.00227 1.94787 A4 1.86133 0.00042 -0.00144 0.00361 0.00218 1.86350 A5 1.96224 -0.00011 0.00151 -0.00399 -0.00248 1.95975 A6 1.78238 0.00009 -0.00104 0.00558 0.00454 1.78693 A7 2.12489 0.00007 -0.00004 0.00094 0.00086 2.12575 A8 2.04871 -0.00002 0.00008 -0.00058 -0.00049 2.04822 A9 2.10943 -0.00005 -0.00003 -0.00027 -0.00029 2.10914 A10 2.10344 0.00056 -0.00015 0.00077 0.00051 2.10396 A11 2.10623 0.00152 -0.00041 0.00413 0.00378 2.11002 A12 2.07350 -0.00208 0.00055 -0.00491 -0.00430 2.06920 A13 2.07692 0.00021 -0.00000 0.00146 0.00167 2.07858 A14 2.11467 -0.00192 -0.00053 -0.00428 -0.00437 2.11031 A15 2.09157 0.00170 -0.00037 0.00266 0.00273 2.09430 A16 2.10686 -0.00004 -0.00003 -0.00022 -0.00040 2.10646 A17 2.06224 -0.00019 0.00036 -0.00172 -0.00131 2.06093 A18 2.11399 0.00023 -0.00037 0.00212 0.00180 2.11579 A19 2.12786 -0.00013 -0.00021 0.00075 0.00049 2.12834 A20 2.04808 0.00011 0.00008 0.00001 0.00011 2.04820 A21 2.10716 0.00002 0.00015 -0.00075 -0.00057 2.10659 A22 2.11818 -0.00058 0.00044 -0.00325 -0.00308 2.11510 A23 2.11509 0.00106 -0.00082 0.00671 0.00561 2.12070 A24 2.04840 -0.00042 0.00092 -0.00168 -0.00103 2.04738 D1 0.02697 -0.00052 -0.00115 -0.01611 -0.01725 0.00972 D2 -3.13383 -0.00043 -0.00052 -0.01064 -0.01115 3.13821 D3 2.09594 -0.00010 -0.00388 -0.01052 -0.01441 2.08153 D4 -1.06486 -0.00001 -0.00326 -0.00505 -0.00831 -1.07317 D5 -2.25454 0.00024 -0.00531 -0.00352 -0.00883 -2.26336 D6 0.86785 0.00032 -0.00468 0.00196 -0.00272 0.86513 D7 -0.03079 0.00054 -0.00016 0.02127 0.02110 -0.00969 D8 3.12474 0.00041 -0.00191 0.02064 0.01872 -3.13972 D9 -2.09856 0.00013 0.00270 0.01541 0.01812 -2.08044 D10 1.05698 0.00000 0.00095 0.01478 0.01573 1.07271 D11 2.24498 -0.00017 0.00402 0.00870 0.01272 2.25771 D12 -0.88266 -0.00029 0.00227 0.00807 0.01034 -0.87233 D13 -0.01884 0.00030 0.00428 0.00383 0.00812 -0.01071 D14 3.12701 0.00032 0.00156 0.00840 0.00997 3.13698 D15 -3.14056 0.00021 0.00363 -0.00183 0.00181 -3.13875 D16 0.00529 0.00023 0.00092 0.00273 0.00365 0.00894 D17 0.01244 -0.00007 -0.00608 0.00460 -0.00148 0.01096 D18 -3.13706 0.00007 0.02417 -0.01860 0.00556 -3.13150 D19 -3.13333 -0.00008 -0.00342 0.00014 -0.00326 -3.13659 D20 0.00036 0.00006 0.02684 -0.02306 0.00378 0.00414 D21 -0.01619 0.00008 0.00480 0.00047 0.00526 -0.01093 D22 3.13986 -0.00007 0.00710 -0.01351 -0.00641 3.13345 D23 3.13320 -0.00004 -0.02506 0.02339 -0.00168 3.13152 D24 0.00606 -0.00018 -0.02275 0.00941 -0.01335 -0.00728 D25 0.10309 -0.00226 -0.07517 -0.02669 -0.10186 0.00122 D26 -3.09931 -0.00111 -0.05533 0.00877 -0.04656 3.13731 D27 -3.04647 -0.00213 -0.04468 -0.05009 -0.09477 -3.14124 D28 0.03431 -0.00098 -0.02483 -0.01463 -0.03947 -0.00515 D29 0.02628 -0.00032 -0.00177 -0.01381 -0.01560 0.01068 D30 -3.12972 -0.00019 0.00004 -0.01315 -0.01313 3.14033 D31 -3.13021 -0.00018 -0.00414 0.00055 -0.00358 -3.13379 D32 -0.00302 -0.00005 -0.00233 0.00122 -0.00111 -0.00414 Item Value Threshold Converged? Maximum Force 0.007454 0.000450 NO RMS Force 0.001208 0.000300 NO Maximum Displacement 0.120820 0.001800 NO RMS Displacement 0.021563 0.001200 NO Predicted change in Energy=-3.825977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056358 0.092264 0.037777 2 6 0 0.026502 -0.017870 1.515701 3 6 0 1.150668 0.039729 2.254155 4 6 0 2.450452 0.201139 1.613776 5 6 0 2.515742 0.312583 0.172806 6 6 0 1.395864 0.255900 -0.572225 7 1 0 1.444559 0.340593 -1.652332 8 1 0 3.490510 0.439890 -0.285887 9 7 0 3.549394 0.246751 2.324329 10 1 0 3.524584 0.169912 3.338183 11 1 0 4.459707 0.355218 1.887491 12 35 0 1.081969 -0.096768 4.147077 13 1 0 -0.942602 -0.135156 1.986937 14 35 0 -0.709138 -1.635303 -0.688527 15 1 0 -0.657467 0.835444 -0.324669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482322 0.000000 3 C 2.472368 1.346248 0.000000 4 C 2.868329 2.435799 1.457935 0.000000 5 C 2.472921 2.847610 2.503975 1.446747 0.000000 6 C 1.480931 2.511879 2.845220 2.427706 1.346257 7 H 2.201190 3.489386 3.929063 3.420341 2.116446 8 H 3.466842 3.931236 3.476607 2.178862 1.084794 9 N 4.177736 3.624179 2.408665 1.309442 2.387848 10 H 4.788245 3.948833 2.612956 2.031825 3.325316 11 H 4.783311 4.464385 3.344206 2.033659 2.592482 12 Br 4.239570 2.836261 1.899080 2.894668 4.244773 13 H 2.202013 1.083965 2.117491 3.430037 3.930862 14 Br 2.024349 2.831233 3.863158 4.319274 3.864712 15 H 1.092351 2.140775 3.248514 3.717401 3.254246 6 7 8 9 10 6 C 0.000000 7 H 1.084516 0.000000 8 H 2.122117 2.462305 0.000000 9 N 3.609404 4.500329 2.618013 0.000000 10 H 4.453103 5.409332 3.634271 1.017064 0.000000 11 H 3.930292 4.649911 2.381194 1.015511 1.735886 12 Br 4.742859 5.827169 5.073483 3.086843 2.586850 13 H 3.488647 4.378259 5.014866 4.520809 4.677037 14 Br 2.832174 3.077580 4.701657 5.545676 6.115357 15 H 2.147865 2.534972 4.166974 5.006139 5.599014 11 12 13 14 15 11 H 0.000000 12 Br 4.088904 0.000000 13 H 5.425431 2.960839 0.000000 14 Br 6.108601 5.381285 3.076208 0.000000 15 H 5.595511 4.887859 2.523269 2.497930 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 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 -1.402440 0.237908 0.889774 2 6 0 -0.148818 -0.526467 0.686200 3 6 0 0.971827 0.058999 0.223850 4 6 0 0.983527 1.478690 -0.107690 5 6 0 -0.222926 2.254836 0.079782 6 6 0 -1.347342 1.676306 0.541737 7 1 0 -2.251463 2.258257 0.683414 8 1 0 -0.193663 3.311283 -0.164842 9 7 0 2.066347 2.052953 -0.568516 10 1 0 2.924231 1.524638 -0.707580 11 1 0 2.083569 3.040205 -0.805790 12 35 0 2.566198 -0.943422 -0.020351 13 1 0 -0.162202 -1.581014 0.936664 14 35 0 -2.796139 -0.601544 -0.314764 15 1 0 -1.819936 0.068168 1.884820 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4491029 0.3813861 0.3161182 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 931.4762276873 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.402440 0.237908 0.889774 2 C 2 1.9255 1.100 -0.148818 -0.526467 0.686200 3 C 3 1.9255 1.100 0.971827 0.058999 0.223850 4 C 4 1.9255 1.100 0.983527 1.478690 -0.107690 5 C 5 1.9255 1.100 -0.222926 2.254836 0.079782 6 C 6 1.9255 1.100 -1.347342 1.676306 0.541737 7 H 7 1.4430 1.100 -2.251463 2.258257 0.683414 8 H 8 1.4430 1.100 -0.193663 3.311283 -0.164842 9 N 9 1.8300 1.100 2.066347 2.052953 -0.568516 10 H 10 1.4430 1.100 2.924231 1.524638 -0.707580 11 H 11 1.4430 1.100 2.083569 3.040205 -0.805790 12 Br 12 2.0945 1.100 2.566198 -0.943422 -0.020351 13 H 13 1.4430 1.100 -0.162202 -1.581014 0.936664 14 Br 14 2.0945 1.100 -2.796139 -0.601544 -0.314764 15 H 15 1.4430 1.100 -1.819936 0.068168 1.884820 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.06D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/556794/Gau-3539.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000109 0.000203 -0.000032 Ang= 0.03 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7105563. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 331. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1527 1395. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 331. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 771 568. Error on total polarization charges = 0.00807 SCF Done: E(RB3LYP) = -5430.23020397 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000339344 -0.001672450 -0.000459905 2 6 0.000036933 0.000349634 0.000142429 3 6 0.000144281 -0.000037090 0.000054711 4 6 0.000889041 0.000126062 0.001184236 5 6 0.000257060 -0.000073935 -0.000264731 6 6 -0.000025646 0.000310905 -0.000079006 7 1 0.000013014 0.000055597 0.000091155 8 1 -0.000069546 -0.000044518 0.000030522 9 7 -0.001065840 -0.000238676 -0.000952660 10 1 -0.000275285 -0.000049732 0.000012416 11 1 -0.000023099 0.000091245 -0.000059859 12 35 0.000086361 0.000105180 0.000017710 13 1 0.000099707 0.000022624 -0.000012373 14 35 0.000213784 0.000731919 0.000282360 15 1 0.000058579 0.000323233 0.000012995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001672450 RMS 0.000441112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001695409 RMS 0.000248674 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 4 6 7 8 DE= -3.80D-04 DEPred=-3.83D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 1.2000D+00 4.9259D-01 Trust test= 9.94D-01 RLast= 1.64D-01 DXMaxT set to 7.14D-01 ITU= 1 0 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00396 0.00785 0.01197 0.01464 0.01571 Eigenvalues --- 0.01596 0.01868 0.01894 0.02424 0.03043 Eigenvalues --- 0.04210 0.07002 0.11628 0.14566 0.15990 Eigenvalues --- 0.15995 0.15998 0.16084 0.16397 0.16889 Eigenvalues --- 0.18441 0.21796 0.22640 0.24223 0.24976 Eigenvalues --- 0.25397 0.27279 0.29981 0.31091 0.31782 Eigenvalues --- 0.32780 0.33209 0.33289 0.34922 0.44451 Eigenvalues --- 0.44642 0.53282 0.56811 0.62127 RFO step: Lambda=-2.36870972D-05 EMin= 3.95515106D-03 Quartic linear search produced a step of -0.01605. Iteration 1 RMS(Cart)= 0.00566348 RMS(Int)= 0.00001410 Iteration 2 RMS(Cart)= 0.00001812 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80118 0.00019 -0.00001 0.00077 0.00076 2.80194 R2 2.79855 0.00009 -0.00001 0.00043 0.00042 2.79898 R3 3.82547 -0.00080 0.00012 -0.00592 -0.00580 3.81967 R4 2.06424 0.00017 0.00001 0.00070 0.00071 2.06495 R5 2.54404 -0.00006 -0.00000 -0.00015 -0.00015 2.54389 R6 2.04840 -0.00010 0.00001 -0.00020 -0.00018 2.04822 R7 2.75510 -0.00033 0.00014 -0.00114 -0.00100 2.75410 R8 3.58874 0.00001 0.00005 -0.00019 -0.00014 3.58860 R9 2.73396 0.00019 0.00004 0.00098 0.00102 2.73498 R10 2.47449 -0.00170 -0.00023 -0.00284 -0.00307 2.47142 R11 2.54406 0.00002 -0.00001 0.00003 0.00003 2.54408 R12 2.04996 -0.00008 0.00002 -0.00019 -0.00017 2.04979 R13 2.04944 -0.00009 0.00001 -0.00015 -0.00014 2.04930 R14 1.92197 0.00003 -0.00004 0.00025 0.00022 1.92219 R15 1.91904 0.00001 -0.00004 0.00026 0.00023 1.91926 A1 2.02318 -0.00003 0.00004 -0.00035 -0.00032 2.02286 A2 1.86157 0.00011 -0.00004 0.00283 0.00279 1.86436 A3 1.94787 -0.00007 0.00004 -0.00282 -0.00279 1.94509 A4 1.86350 0.00013 -0.00003 0.00300 0.00296 1.86647 A5 1.95975 -0.00014 0.00004 -0.00357 -0.00354 1.95622 A6 1.78693 0.00003 -0.00007 0.00207 0.00200 1.78892 A7 2.12575 0.00005 -0.00001 0.00040 0.00038 2.12613 A8 2.04822 0.00001 0.00001 -0.00004 -0.00003 2.04819 A9 2.10914 -0.00005 0.00000 -0.00036 -0.00035 2.10879 A10 2.10396 -0.00007 -0.00001 -0.00032 -0.00034 2.10362 A11 2.11002 0.00020 -0.00006 0.00103 0.00098 2.11099 A12 2.06920 -0.00012 0.00007 -0.00070 -0.00063 2.06857 A13 2.07858 0.00020 -0.00003 0.00065 0.00062 2.07920 A14 2.11031 -0.00023 0.00007 -0.00104 -0.00097 2.10934 A15 2.09430 0.00003 -0.00004 0.00039 0.00035 2.09464 A16 2.10646 -0.00011 0.00001 -0.00050 -0.00050 2.10597 A17 2.06093 0.00005 0.00002 0.00023 0.00026 2.06118 A18 2.11579 0.00006 -0.00003 0.00027 0.00025 2.11604 A19 2.12834 -0.00004 -0.00001 0.00013 0.00012 2.12846 A20 2.04820 0.00005 -0.00000 0.00018 0.00018 2.04838 A21 2.10659 -0.00001 0.00001 -0.00032 -0.00030 2.10628 A22 2.11510 -0.00032 0.00005 -0.00198 -0.00193 2.11316 A23 2.12070 0.00010 -0.00009 0.00119 0.00109 2.12179 A24 2.04738 0.00022 0.00002 0.00084 0.00084 2.04822 D1 0.00972 -0.00016 0.00028 -0.00838 -0.00810 0.00162 D2 3.13821 -0.00015 0.00018 -0.00827 -0.00809 3.13012 D3 2.08153 0.00006 0.00023 -0.00277 -0.00253 2.07900 D4 -1.07317 0.00008 0.00013 -0.00265 -0.00252 -1.07568 D5 -2.26336 0.00012 0.00014 -0.00015 -0.00001 -2.26337 D6 0.86513 0.00014 0.00004 -0.00003 0.00001 0.86513 D7 -0.00969 0.00018 -0.00034 0.00959 0.00925 -0.00044 D8 -3.13972 0.00016 -0.00030 0.00966 0.00935 -3.13037 D9 -2.08044 -0.00004 -0.00029 0.00407 0.00378 -2.07666 D10 1.07271 -0.00005 -0.00025 0.00413 0.00388 1.07659 D11 2.25771 -0.00008 -0.00020 0.00168 0.00148 2.25918 D12 -0.87233 -0.00009 -0.00017 0.00174 0.00158 -0.87075 D13 -0.01071 0.00006 -0.00013 0.00033 0.00020 -0.01051 D14 3.13698 -0.00001 -0.00016 -0.00259 -0.00275 3.13423 D15 -3.13875 0.00005 -0.00003 0.00021 0.00018 -3.13857 D16 0.00894 -0.00002 -0.00006 -0.00271 -0.00277 0.00617 D17 0.01096 0.00003 0.00002 0.00708 0.00710 0.01806 D18 -3.13150 0.00002 -0.00009 0.00790 0.00781 -3.12368 D19 -3.13659 0.00010 0.00005 0.00993 0.00998 -3.12661 D20 0.00414 0.00009 -0.00006 0.01076 0.01070 0.01484 D21 -0.01093 -0.00002 -0.00008 -0.00590 -0.00599 -0.01692 D22 3.13345 -0.00006 0.00010 -0.00826 -0.00816 3.12529 D23 3.13152 -0.00000 0.00003 -0.00672 -0.00669 3.12483 D24 -0.00728 -0.00004 0.00021 -0.00908 -0.00887 -0.01615 D25 0.00122 0.00002 0.00164 -0.00448 -0.00285 -0.00163 D26 3.13731 0.00010 0.00075 0.00707 0.00782 -3.13806 D27 -3.14124 0.00001 0.00152 -0.00365 -0.00213 3.13982 D28 -0.00515 0.00009 0.00063 0.00791 0.00854 0.00338 D29 0.01068 -0.00009 0.00025 -0.00264 -0.00239 0.00829 D30 3.14033 -0.00008 0.00021 -0.00270 -0.00249 3.13784 D31 -3.13379 -0.00005 0.00006 -0.00020 -0.00015 -3.13394 D32 -0.00414 -0.00004 0.00002 -0.00026 -0.00025 -0.00438 Item Value Threshold Converged? Maximum Force 0.001695 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.025546 0.001800 NO RMS Displacement 0.005665 0.001200 NO Predicted change in Energy=-1.195262D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056626 0.086856 0.037256 2 6 0 0.027012 -0.017830 1.515982 3 6 0 1.151039 0.041653 2.254358 4 6 0 2.450327 0.199980 1.613409 5 6 0 2.515561 0.315348 0.172202 6 6 0 1.395519 0.258049 -0.572560 7 1 0 1.443702 0.347927 -1.652196 8 1 0 3.489691 0.448052 -0.286097 9 7 0 3.548137 0.238533 2.323138 10 1 0 3.520918 0.160511 3.336957 11 1 0 4.458877 0.351512 1.888061 12 35 0 1.083369 -0.083249 4.148044 13 1 0 -0.941994 -0.132708 1.987790 14 35 0 -0.703816 -1.640330 -0.686718 15 1 0 -0.657864 0.830022 -0.325034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482723 0.000000 3 C 2.472918 1.346170 0.000000 4 C 2.868250 2.435033 1.457405 0.000000 5 C 2.473212 2.847740 2.504436 1.447289 0.000000 6 C 1.481154 2.512156 2.845709 2.427849 1.346271 7 H 2.201451 3.489719 3.929455 3.420432 2.116216 8 H 3.467125 3.931244 3.476832 2.179436 1.084702 9 N 4.175992 3.621538 2.406152 1.307818 2.387183 10 H 4.784848 3.943999 2.608155 2.029369 3.324213 11 H 4.782817 4.462766 3.342451 2.032897 2.592674 12 Br 4.240486 2.836886 1.899007 2.893643 4.244688 13 H 2.202279 1.083869 2.117132 3.429093 3.930877 14 Br 2.021282 2.831696 3.862575 4.315778 3.863522 15 H 1.092724 2.139450 3.247602 3.716903 3.253115 6 7 8 9 10 6 C 0.000000 7 H 1.084441 0.000000 8 H 2.122196 2.462178 0.000000 9 N 3.608214 4.499321 2.618286 0.000000 10 H 4.450972 5.407550 3.634580 1.017181 0.000000 11 H 3.930337 4.650237 2.382352 1.015630 1.736533 12 Br 4.743209 5.827396 5.072896 3.083652 2.580490 13 H 3.488847 4.378590 5.014745 4.517914 4.671595 14 Br 2.832681 3.081744 4.701844 5.537911 6.105847 15 H 2.145881 2.531868 4.165289 5.005309 5.596484 11 12 13 14 15 11 H 0.000000 12 Br 4.085413 0.000000 13 H 5.423451 2.961627 0.000000 14 Br 6.103304 5.384557 3.079391 0.000000 15 H 5.595337 4.886142 2.521256 2.497111 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 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 -1.403613 0.232776 0.888161 2 6 0 -0.148235 -0.529426 0.684345 3 6 0 0.971387 0.057663 0.221801 4 6 0 0.980445 1.476884 -0.109499 5 6 0 -0.224803 2.253803 0.086514 6 6 0 -1.347825 1.673720 0.549948 7 1 0 -2.250079 2.256277 0.700207 8 1 0 -0.194892 3.311771 -0.150946 9 7 0 2.058866 2.049421 -0.578111 10 1 0 2.915115 1.519181 -0.720726 11 1 0 2.078165 3.038112 -0.809674 12 35 0 2.569320 -0.939811 -0.018791 13 1 0 -0.159594 -1.583888 0.934848 14 35 0 -2.796362 -0.601341 -0.316032 15 1 0 -1.818431 0.060368 1.884276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4519928 0.3810630 0.3161515 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 931.6433474675 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.403613 0.232776 0.888161 2 C 2 1.9255 1.100 -0.148235 -0.529426 0.684345 3 C 3 1.9255 1.100 0.971387 0.057663 0.221801 4 C 4 1.9255 1.100 0.980445 1.476884 -0.109499 5 C 5 1.9255 1.100 -0.224803 2.253803 0.086514 6 C 6 1.9255 1.100 -1.347825 1.673720 0.549948 7 H 7 1.4430 1.100 -2.250079 2.256277 0.700207 8 H 8 1.4430 1.100 -0.194892 3.311771 -0.150946 9 N 9 1.8300 1.100 2.058866 2.049421 -0.578111 10 H 10 1.4430 1.100 2.915115 1.519181 -0.720726 11 H 11 1.4430 1.100 2.078165 3.038112 -0.809674 12 Br 12 2.0945 1.100 2.569320 -0.939811 -0.018791 13 H 13 1.4430 1.100 -0.159594 -1.583888 0.934848 14 Br 14 2.0945 1.100 -2.796362 -0.601341 -0.316032 15 H 15 1.4430 1.100 -1.818431 0.060368 1.884276 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.08D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/556794/Gau-3539.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000282 -0.000070 -0.000400 Ang= -0.06 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7105563. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 321. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1534 1408. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 321. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1534 1402. Error on total polarization charges = 0.00808 SCF Done: E(RB3LYP) = -5430.23021284 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291246 -0.000486161 -0.000255144 2 6 0.000062588 0.000091864 0.000137207 3 6 -0.000248780 0.000083751 -0.000052821 4 6 0.000024057 -0.000110304 -0.000138959 5 6 -0.000079994 0.000105254 -0.000058562 6 6 0.000186495 0.000051036 0.000082501 7 1 -0.000012679 -0.000082387 0.000012907 8 1 0.000010196 -0.000098517 0.000056148 9 7 0.000387251 0.000232563 0.000038366 10 1 -0.000010088 -0.000019962 -0.000022703 11 1 -0.000085499 -0.000115953 -0.000033634 12 35 -0.000067280 -0.000066128 0.000073690 13 1 0.000006134 -0.000026379 -0.000021223 14 35 0.000077650 0.000358450 0.000134030 15 1 0.000041196 0.000082874 0.000048197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486161 RMS 0.000150088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375873 RMS 0.000090292 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 4 6 7 8 9 DE= -8.87D-06 DEPred=-1.20D-05 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 3.43D-02 DXNew= 1.2000D+00 1.0276D-01 Trust test= 7.42D-01 RLast= 3.43D-02 DXMaxT set to 7.14D-01 ITU= 1 1 0 0 -1 1 1 1 0 Eigenvalues --- 0.00508 0.00781 0.01189 0.01553 0.01580 Eigenvalues --- 0.01648 0.01857 0.01897 0.02468 0.03056 Eigenvalues --- 0.03508 0.06963 0.11585 0.12634 0.15987 Eigenvalues --- 0.15998 0.16071 0.16183 0.16375 0.16915 Eigenvalues --- 0.18453 0.21838 0.22648 0.24235 0.24983 Eigenvalues --- 0.25768 0.29297 0.30113 0.31129 0.31969 Eigenvalues --- 0.32793 0.33209 0.33315 0.35541 0.44446 Eigenvalues --- 0.44980 0.53304 0.56677 0.63052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-7.16577380D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.46534 0.53466 Iteration 1 RMS(Cart)= 0.00534754 RMS(Int)= 0.00001064 Iteration 2 RMS(Cart)= 0.00001352 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80194 0.00005 -0.00040 0.00073 0.00033 2.80227 R2 2.79898 0.00009 -0.00023 0.00054 0.00031 2.79929 R3 3.81967 -0.00038 0.00310 -0.00680 -0.00370 3.81596 R4 2.06495 0.00001 -0.00038 0.00066 0.00028 2.06523 R5 2.54389 -0.00005 0.00008 -0.00021 -0.00013 2.54376 R6 2.04822 -0.00001 0.00010 -0.00016 -0.00006 2.04816 R7 2.75410 0.00030 0.00054 0.00003 0.00057 2.75466 R8 3.58860 0.00008 0.00007 0.00016 0.00024 3.58884 R9 2.73498 -0.00007 -0.00055 0.00053 -0.00002 2.73496 R10 2.47142 0.00024 0.00164 -0.00141 0.00023 2.47165 R11 2.54408 -0.00009 -0.00001 -0.00013 -0.00015 2.54393 R12 2.04979 -0.00003 0.00009 -0.00020 -0.00011 2.04968 R13 2.04930 -0.00002 0.00008 -0.00014 -0.00006 2.04923 R14 1.92219 -0.00002 -0.00012 0.00020 0.00008 1.92227 R15 1.91926 -0.00008 -0.00012 0.00012 -0.00000 1.91926 A1 2.02286 -0.00006 0.00017 -0.00056 -0.00039 2.02247 A2 1.86436 0.00002 -0.00149 0.00258 0.00110 1.86546 A3 1.94509 -0.00000 0.00149 -0.00255 -0.00106 1.94403 A4 1.86647 0.00005 -0.00158 0.00283 0.00125 1.86772 A5 1.95622 0.00002 0.00189 -0.00303 -0.00114 1.95508 A6 1.78892 -0.00001 -0.00107 0.00172 0.00065 1.78957 A7 2.12613 0.00003 -0.00020 0.00047 0.00027 2.12640 A8 2.04819 -0.00004 0.00001 -0.00020 -0.00019 2.04800 A9 2.10879 0.00000 0.00019 -0.00025 -0.00006 2.10873 A10 2.10362 -0.00001 0.00018 -0.00027 -0.00009 2.10353 A11 2.11099 -0.00013 -0.00052 0.00044 -0.00008 2.11091 A12 2.06857 0.00014 0.00034 -0.00018 0.00016 2.06873 A13 2.07920 -0.00007 -0.00033 0.00027 -0.00006 2.07914 A14 2.10934 0.00028 0.00052 0.00011 0.00063 2.10997 A15 2.09464 -0.00021 -0.00019 -0.00039 -0.00057 2.09407 A16 2.10597 0.00005 0.00027 -0.00022 0.00005 2.10601 A17 2.06118 -0.00009 -0.00014 -0.00028 -0.00042 2.06076 A18 2.11604 0.00004 -0.00013 0.00050 0.00037 2.11641 A19 2.12846 0.00006 -0.00006 0.00033 0.00027 2.12873 A20 2.04838 -0.00004 -0.00010 -0.00004 -0.00014 2.04824 A21 2.10628 -0.00001 0.00016 -0.00029 -0.00012 2.10616 A22 2.11316 0.00002 0.00103 -0.00157 -0.00052 2.11264 A23 2.12179 -0.00007 -0.00058 0.00067 0.00009 2.12188 A24 2.04822 0.00005 -0.00045 0.00088 0.00043 2.04866 D1 0.00162 -0.00000 0.00433 -0.00090 0.00343 0.00505 D2 3.13012 0.00002 0.00432 0.00080 0.00512 3.13524 D3 2.07900 0.00004 0.00136 0.00422 0.00558 2.08458 D4 -1.07568 0.00006 0.00135 0.00592 0.00727 -1.06842 D5 -2.26337 0.00004 0.00000 0.00642 0.00643 -2.25694 D6 0.86513 0.00006 -0.00000 0.00812 0.00812 0.87325 D7 -0.00044 -0.00001 -0.00495 0.00160 -0.00334 -0.00378 D8 -3.13037 -0.00002 -0.00500 0.00114 -0.00386 -3.13423 D9 -2.07666 -0.00003 -0.00202 -0.00338 -0.00540 -2.08207 D10 1.07659 -0.00004 -0.00207 -0.00385 -0.00592 1.07067 D11 2.25918 -0.00005 -0.00079 -0.00552 -0.00631 2.25287 D12 -0.87075 -0.00006 -0.00084 -0.00599 -0.00684 -0.87758 D13 -0.01051 0.00001 -0.00011 0.00102 0.00092 -0.00960 D14 3.13423 0.00006 0.00147 0.00131 0.00278 3.13701 D15 -3.13857 -0.00001 -0.00009 -0.00073 -0.00083 -3.13940 D16 0.00617 0.00004 0.00148 -0.00044 0.00104 0.00721 D17 0.01806 -0.00002 -0.00380 -0.00172 -0.00551 0.01255 D18 -3.12368 -0.00002 -0.00418 -0.00143 -0.00561 -3.12929 D19 -3.12661 -0.00007 -0.00534 -0.00200 -0.00734 -3.13394 D20 0.01484 -0.00007 -0.00572 -0.00171 -0.00743 0.00741 D21 -0.01692 0.00001 0.00320 0.00241 0.00562 -0.01130 D22 3.12529 0.00004 0.00436 0.00125 0.00561 3.13091 D23 3.12483 0.00001 0.00358 0.00213 0.00571 3.13054 D24 -0.01615 0.00004 0.00474 0.00096 0.00571 -0.01044 D25 -0.00163 0.00001 0.00152 -0.00150 0.00002 -0.00160 D26 -3.13806 -0.00007 -0.00418 0.00290 -0.00128 -3.13934 D27 3.13982 0.00001 0.00114 -0.00121 -0.00007 3.13974 D28 0.00338 -0.00007 -0.00457 0.00319 -0.00138 0.00201 D29 0.00829 0.00000 0.00128 -0.00240 -0.00112 0.00717 D30 3.13784 0.00001 0.00133 -0.00192 -0.00059 3.13726 D31 -3.13394 -0.00003 0.00008 -0.00120 -0.00112 -3.13506 D32 -0.00438 -0.00002 0.00013 -0.00072 -0.00058 -0.00497 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.017289 0.001800 NO RMS Displacement 0.005347 0.001200 NO Predicted change in Energy=-3.583768D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056592 0.087321 0.037213 2 6 0 0.027244 -0.019285 1.515980 3 6 0 1.151117 0.039530 2.254516 4 6 0 2.450536 0.200225 1.613741 5 6 0 2.516167 0.311692 0.172256 6 6 0 1.396157 0.255144 -0.572468 7 1 0 1.444775 0.342659 -1.652244 8 1 0 3.490793 0.440864 -0.285861 9 7 0 3.548333 0.244511 2.323379 10 1 0 3.520868 0.169359 3.337451 11 1 0 4.458823 0.358082 1.887936 12 35 0 1.083554 -0.092398 4.147855 13 1 0 -0.941576 -0.136653 1.987483 14 35 0 -0.712307 -1.632409 -0.690100 15 1 0 -0.653973 0.835683 -0.322544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482895 0.000000 3 C 2.473197 1.346100 0.000000 4 C 2.868651 2.435176 1.457705 0.000000 5 C 2.473478 2.847785 2.504644 1.447277 0.000000 6 C 1.481320 2.512140 2.845763 2.427805 1.346192 7 H 2.201480 3.489705 3.929490 3.420307 2.116044 8 H 3.467435 3.931226 3.476876 2.179112 1.084643 9 N 4.176544 3.622092 2.406949 1.307940 2.386883 10 H 4.785343 3.944458 2.608701 2.029222 3.323875 11 H 4.783109 4.463143 3.343168 2.033057 2.592223 12 Br 4.240793 2.836883 1.899132 2.894132 4.245122 13 H 2.202285 1.083837 2.117005 3.429226 3.930910 14 Br 2.019322 2.831235 3.865034 4.320857 3.866036 15 H 1.092873 2.138971 3.245527 3.713620 3.251028 6 7 8 9 10 6 C 0.000000 7 H 1.084408 0.000000 8 H 2.122295 2.462283 0.000000 9 N 3.608033 4.498907 2.617250 0.000000 10 H 4.450755 5.407148 3.633595 1.017224 0.000000 11 H 3.929899 4.649473 2.381036 1.015628 1.736799 12 Br 4.743411 5.827598 5.073165 3.085021 2.581815 13 H 3.488818 4.378587 5.014730 4.518561 4.672201 14 Br 2.832369 3.078898 4.704032 5.545894 6.114516 15 H 2.145348 2.532966 4.163689 5.000976 5.591855 11 12 13 14 15 11 H 0.000000 12 Br 4.086882 0.000000 13 H 5.423927 2.961472 0.000000 14 Br 6.111376 5.385402 3.075598 0.000000 15 H 5.590618 4.885161 2.522772 2.495992 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 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 -1.404050 0.235797 0.883818 2 6 0 -0.148907 -0.527703 0.682175 3 6 0 0.972312 0.058037 0.221999 4 6 0 0.984014 1.477865 -0.107934 5 6 0 -0.222403 2.254824 0.080491 6 6 0 -1.346875 1.675924 0.541653 7 1 0 -2.249756 2.258773 0.686678 8 1 0 -0.191705 3.311825 -0.160873 9 7 0 2.065529 2.051375 -0.568496 10 1 0 2.922722 1.521139 -0.705663 11 1 0 2.085835 3.040092 -0.799857 12 35 0 2.568251 -0.942556 -0.019861 13 1 0 -0.162470 -1.582531 0.930883 14 35 0 -2.798285 -0.601022 -0.313472 15 1 0 -1.816690 0.067851 1.881762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4516306 0.3809621 0.3158302 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 931.5458600090 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.404050 0.235797 0.883818 2 C 2 1.9255 1.100 -0.148907 -0.527703 0.682175 3 C 3 1.9255 1.100 0.972312 0.058037 0.221999 4 C 4 1.9255 1.100 0.984014 1.477865 -0.107934 5 C 5 1.9255 1.100 -0.222403 2.254824 0.080491 6 C 6 1.9255 1.100 -1.346875 1.675924 0.541653 7 H 7 1.4430 1.100 -2.249756 2.258773 0.686678 8 H 8 1.4430 1.100 -0.191705 3.311825 -0.160873 9 N 9 1.8300 1.100 2.065529 2.051375 -0.568496 10 H 10 1.4430 1.100 2.922722 1.521139 -0.705663 11 H 11 1.4430 1.100 2.085835 3.040092 -0.799857 12 Br 12 2.0945 1.100 2.568251 -0.942556 -0.019861 13 H 13 1.4430 1.100 -0.162470 -1.582531 0.930883 14 Br 14 2.0945 1.100 -2.798285 -0.601022 -0.313472 15 H 15 1.4430 1.100 -1.816690 0.067851 1.881762 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.08D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/556794/Gau-3539.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000189 0.000029 0.000394 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. Inv3: Mode=1 IEnd= 7068675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 333. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1530 1399. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 317. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1530 1399. Error on total polarization charges = 0.00807 SCF Done: E(RB3LYP) = -5430.23021596 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179845 -0.000045495 -0.000139155 2 6 0.000058582 -0.000065933 0.000102122 3 6 0.000007675 0.000029898 -0.000074836 4 6 0.000027034 -0.000088957 -0.000096765 5 6 -0.000119192 0.000092253 0.000031387 6 6 0.000153453 -0.000058809 0.000013236 7 1 -0.000021926 -0.000045935 -0.000014084 8 1 0.000009718 -0.000015956 -0.000024758 9 7 0.000096777 0.000097802 0.000135720 10 1 0.000043039 -0.000042305 -0.000051849 11 1 -0.000082611 -0.000090637 0.000015479 12 35 -0.000012717 0.000065787 0.000018154 13 1 -0.000019346 0.000037136 -0.000000665 14 35 -0.000004398 0.000073601 0.000045945 15 1 0.000043757 0.000057550 0.000040070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179845 RMS 0.000071662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099731 RMS 0.000033614 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 4 6 7 8 9 10 DE= -3.12D-06 DEPred=-3.58D-06 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 1.2000D+00 8.1845D-02 Trust test= 8.71D-01 RLast= 2.73D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 0 -1 1 1 1 0 Eigenvalues --- 0.00472 0.00755 0.01260 0.01561 0.01637 Eigenvalues --- 0.01666 0.01871 0.02025 0.02483 0.03006 Eigenvalues --- 0.03211 0.07033 0.11573 0.12076 0.15986 Eigenvalues --- 0.16010 0.16086 0.16157 0.16463 0.16934 Eigenvalues --- 0.18440 0.21837 0.22623 0.24250 0.25196 Eigenvalues --- 0.25870 0.29182 0.30340 0.31125 0.31973 Eigenvalues --- 0.32913 0.33209 0.33324 0.35427 0.44446 Eigenvalues --- 0.44970 0.53302 0.56635 0.63766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-2.07649740D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35091 -0.15331 -0.19759 Iteration 1 RMS(Cart)= 0.00164177 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80227 0.00006 0.00026 0.00005 0.00032 2.80259 R2 2.79929 0.00007 0.00019 0.00012 0.00032 2.79961 R3 3.81596 -0.00007 -0.00245 0.00047 -0.00198 3.81399 R4 2.06523 -0.00001 0.00024 -0.00009 0.00014 2.06537 R5 2.54376 -0.00002 -0.00008 -0.00003 -0.00010 2.54366 R6 2.04816 0.00001 -0.00006 0.00007 0.00001 2.04817 R7 2.75466 -0.00001 0.00000 -0.00003 -0.00003 2.75464 R8 3.58884 0.00001 0.00006 0.00005 0.00011 3.58894 R9 2.73496 0.00000 0.00019 -0.00021 -0.00002 2.73494 R10 2.47165 0.00010 -0.00053 0.00071 0.00018 2.47183 R11 2.54393 -0.00003 -0.00005 -0.00006 -0.00011 2.54383 R12 2.04968 0.00002 -0.00007 0.00008 0.00001 2.04969 R13 2.04923 0.00001 -0.00005 0.00006 0.00001 2.04924 R14 1.92227 -0.00005 0.00007 -0.00012 -0.00005 1.92223 R15 1.91926 -0.00009 0.00004 -0.00021 -0.00017 1.91909 A1 2.02247 -0.00005 -0.00020 -0.00020 -0.00040 2.02207 A2 1.86546 0.00000 0.00093 -0.00008 0.00085 1.86631 A3 1.94403 0.00001 -0.00092 -0.00001 -0.00094 1.94309 A4 1.86772 0.00003 0.00102 0.00004 0.00106 1.86878 A5 1.95508 0.00001 -0.00110 0.00016 -0.00095 1.95414 A6 1.78957 0.00001 0.00062 0.00013 0.00076 1.79033 A7 2.12640 0.00001 0.00017 -0.00002 0.00015 2.12655 A8 2.04800 -0.00002 -0.00007 -0.00011 -0.00018 2.04782 A9 2.10873 0.00001 -0.00009 0.00011 0.00001 2.10874 A10 2.10353 0.00004 -0.00010 0.00023 0.00014 2.10367 A11 2.11091 -0.00004 0.00017 -0.00025 -0.00009 2.11083 A12 2.06873 0.00000 -0.00007 0.00002 -0.00005 2.06868 A13 2.07914 -0.00004 0.00010 -0.00031 -0.00021 2.07894 A14 2.10997 -0.00002 0.00003 0.00004 0.00007 2.11004 A15 2.09407 0.00006 -0.00013 0.00027 0.00013 2.09421 A16 2.10601 0.00004 -0.00008 0.00023 0.00015 2.10616 A17 2.06076 -0.00001 -0.00010 -0.00003 -0.00013 2.06063 A18 2.11641 -0.00003 0.00018 -0.00020 -0.00002 2.11639 A19 2.12873 0.00001 0.00012 0.00002 0.00014 2.12887 A20 2.04824 -0.00003 -0.00001 -0.00020 -0.00021 2.04803 A21 2.10616 0.00002 -0.00010 0.00016 0.00006 2.10622 A22 2.11264 0.00005 -0.00057 0.00060 0.00003 2.11267 A23 2.12188 -0.00004 0.00025 -0.00032 -0.00008 2.12180 A24 2.04866 -0.00001 0.00032 -0.00026 0.00005 2.04871 D1 0.00505 0.00001 -0.00040 0.00250 0.00210 0.00715 D2 3.13524 -0.00001 0.00020 0.00015 0.00035 3.13559 D3 2.08458 0.00002 0.00146 0.00237 0.00382 2.08840 D4 -1.06842 -0.00001 0.00205 0.00002 0.00207 -1.06635 D5 -2.25694 0.00004 0.00225 0.00247 0.00472 -2.25222 D6 0.87325 0.00001 0.00285 0.00012 0.00297 0.87622 D7 -0.00378 -0.00002 0.00066 -0.00315 -0.00250 -0.00628 D8 -3.13423 -0.00000 0.00049 -0.00172 -0.00123 -3.13546 D9 -2.08207 -0.00001 -0.00115 -0.00295 -0.00410 -2.08617 D10 1.07067 0.00000 -0.00131 -0.00152 -0.00283 1.06783 D11 2.25287 -0.00005 -0.00192 -0.00320 -0.00513 2.24774 D12 -0.87758 -0.00004 -0.00209 -0.00177 -0.00385 -0.88144 D13 -0.00960 -0.00001 0.00036 -0.00235 -0.00199 -0.01159 D14 3.13701 -0.00004 0.00043 -0.00276 -0.00233 3.13468 D15 -3.13940 0.00001 -0.00026 0.00008 -0.00018 -3.13957 D16 0.00721 -0.00001 -0.00018 -0.00033 -0.00052 0.00669 D17 0.01255 0.00002 -0.00053 0.00261 0.00208 0.01463 D18 -3.12929 0.00001 -0.00042 0.00188 0.00146 -3.12783 D19 -3.13394 0.00004 -0.00060 0.00302 0.00241 -3.13153 D20 0.00741 0.00003 -0.00049 0.00228 0.00179 0.00920 D21 -0.01130 -0.00003 0.00079 -0.00326 -0.00247 -0.01377 D22 3.13091 -0.00001 0.00036 -0.00099 -0.00063 3.13028 D23 3.13054 -0.00002 0.00068 -0.00253 -0.00185 3.12868 D24 -0.01044 -0.00000 0.00025 -0.00026 -0.00001 -0.01046 D25 -0.00160 0.00004 -0.00055 0.00248 0.00193 0.00033 D26 -3.13934 -0.00004 0.00109 -0.00307 -0.00197 -3.14131 D27 3.13974 0.00003 -0.00045 0.00175 0.00130 3.14105 D28 0.00201 -0.00005 0.00120 -0.00381 -0.00260 -0.00059 D29 0.00717 0.00003 -0.00087 0.00363 0.00276 0.00993 D30 3.13726 0.00001 -0.00070 0.00215 0.00145 3.13871 D31 -3.13506 0.00001 -0.00042 0.00129 0.00086 -3.13419 D32 -0.00497 -0.00000 -0.00025 -0.00020 -0.00045 -0.00542 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.005656 0.001800 NO RMS Displacement 0.001642 0.001200 NO Predicted change in Energy=-1.034830D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056528 0.086017 0.036993 2 6 0 0.027543 -0.021182 1.515894 3 6 0 1.151220 0.039604 2.254472 4 6 0 2.450653 0.200644 1.613846 5 6 0 2.516046 0.312913 0.172422 6 6 0 1.396353 0.253967 -0.572490 7 1 0 1.445018 0.340751 -1.652327 8 1 0 3.490601 0.442936 -0.285613 9 7 0 3.548493 0.245212 2.323578 10 1 0 3.521189 0.168372 3.337504 11 1 0 4.459007 0.357324 1.888012 12 35 0 1.083305 -0.089405 4.148056 13 1 0 -0.941230 -0.138983 1.987401 14 35 0 -0.715115 -1.630547 -0.691987 15 1 0 -0.652507 0.836702 -0.321169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483064 0.000000 3 C 2.473402 1.346047 0.000000 4 C 2.869049 2.435213 1.457690 0.000000 5 C 2.473672 2.847662 2.504472 1.447268 0.000000 6 C 1.481489 2.512110 2.845656 2.427850 1.346136 7 H 2.201499 3.489678 3.929387 3.420353 2.116031 8 H 3.467611 3.931107 3.476696 2.179023 1.084647 9 N 4.177037 3.622210 2.407067 1.308037 2.387049 10 H 4.785816 3.944585 2.608887 2.029307 3.323996 11 H 4.783482 4.463138 3.343156 2.033027 2.592357 12 Br 4.240976 2.836823 1.899188 2.894130 4.245028 13 H 2.202325 1.083844 2.116971 3.429250 3.930790 14 Br 2.018276 2.831314 3.867071 4.323450 3.868416 15 H 1.092949 2.138513 3.243875 3.711934 3.249263 6 7 8 9 10 6 C 0.000000 7 H 1.084411 0.000000 8 H 2.122235 2.462267 0.000000 9 N 3.608185 4.499062 2.617313 0.000000 10 H 4.450877 5.407275 3.633635 1.017200 0.000000 11 H 3.929962 4.649559 2.381131 1.015540 1.736731 12 Br 4.743359 5.827547 5.073054 3.085099 2.581999 13 H 3.488803 4.378577 5.014613 4.518654 4.672304 14 Br 2.832661 3.078058 4.706646 5.548916 6.117122 15 H 2.144894 2.533290 4.161929 4.999295 5.590375 11 12 13 14 15 11 H 0.000000 12 Br 4.086897 0.000000 13 H 5.423906 2.961356 0.000000 14 Br 6.113883 5.388455 3.074901 0.000000 15 H 5.589083 4.883102 2.522859 2.495746 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 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 -1.404065 0.235276 0.881336 2 6 0 -0.149139 -0.528536 0.678287 3 6 0 0.972787 0.057591 0.220491 4 6 0 0.985316 1.477762 -0.107869 5 6 0 -0.220603 2.255100 0.082098 6 6 0 -1.345969 1.675845 0.540460 7 1 0 -2.248821 2.258781 0.685344 8 1 0 -0.189197 3.312482 -0.157521 9 7 0 2.067241 2.051305 -0.567702 10 1 0 2.923708 1.520484 -0.706951 11 1 0 2.087490 3.039829 -0.799504 12 35 0 2.569117 -0.942931 -0.019513 13 1 0 -0.163237 -1.583684 0.925634 14 35 0 -2.800444 -0.600301 -0.312556 15 1 0 -1.814139 0.067848 1.880508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4524969 0.3806187 0.3155525 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 931.4342160776 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.404065 0.235276 0.881336 2 C 2 1.9255 1.100 -0.149139 -0.528536 0.678287 3 C 3 1.9255 1.100 0.972787 0.057591 0.220491 4 C 4 1.9255 1.100 0.985316 1.477762 -0.107869 5 C 5 1.9255 1.100 -0.220603 2.255100 0.082098 6 C 6 1.9255 1.100 -1.345969 1.675845 0.540460 7 H 7 1.4430 1.100 -2.248821 2.258781 0.685344 8 H 8 1.4430 1.100 -0.189197 3.312482 -0.157521 9 N 9 1.8300 1.100 2.067241 2.051305 -0.567702 10 H 10 1.4430 1.100 2.923708 1.520484 -0.706951 11 H 11 1.4430 1.100 2.087490 3.039829 -0.799504 12 Br 12 2.0945 1.100 2.569117 -0.942931 -0.019513 13 H 13 1.4430 1.100 -0.163237 -1.583684 0.925634 14 Br 14 2.0945 1.100 -2.800444 -0.600301 -0.312556 15 H 15 1.4430 1.100 -1.814139 0.067848 1.880508 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.07D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/556794/Gau-3539.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000078 -0.000035 0.000140 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7068675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 324. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 476 301. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 324. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1522 1390. Error on total polarization charges = 0.00808 SCF Done: E(RB3LYP) = -5430.23021592 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018130 0.000037040 -0.000014364 2 6 -0.000010453 0.000041678 0.000035215 3 6 0.000043333 0.000011283 -0.000023564 4 6 0.000054907 0.000047105 -0.000032596 5 6 -0.000023625 -0.000086836 0.000042332 6 6 0.000034920 0.000025964 -0.000007230 7 1 -0.000008575 -0.000031060 -0.000014416 8 1 0.000007724 -0.000010914 -0.000031058 9 7 -0.000059914 -0.000025622 0.000058760 10 1 0.000033529 -0.000007737 -0.000033364 11 1 -0.000018908 -0.000031148 -0.000015204 12 35 -0.000005030 0.000019413 0.000012376 13 1 -0.000012832 0.000026791 0.000005242 14 35 -0.000038113 -0.000044338 -0.000001633 15 1 0.000021166 0.000028381 0.000019505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086836 RMS 0.000032025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061109 RMS 0.000015544 Search for a local minimum. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 4 6 7 8 9 10 11 DE= 4.38D-08 DEPred=-1.03D-06 R=-4.23D-02 Trust test=-4.23D-02 RLast= 1.41D-02 DXMaxT set to 3.57D-01 ITU= -1 1 1 1 0 0 -1 1 1 1 0 Eigenvalues --- 0.00442 0.00773 0.01291 0.01575 0.01633 Eigenvalues --- 0.01754 0.01878 0.02049 0.02484 0.03043 Eigenvalues --- 0.03132 0.07013 0.11559 0.13106 0.15967 Eigenvalues --- 0.16005 0.16071 0.16115 0.16521 0.16939 Eigenvalues --- 0.18429 0.21855 0.22620 0.24190 0.25147 Eigenvalues --- 0.25888 0.29167 0.30343 0.31125 0.31968 Eigenvalues --- 0.33017 0.33210 0.33349 0.35560 0.44471 Eigenvalues --- 0.44730 0.53300 0.56624 0.64050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-1.45108066D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98223 0.06890 -0.04832 -0.00281 Iteration 1 RMS(Cart)= 0.00022570 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80259 0.00002 0.00001 0.00004 0.00005 2.80264 R2 2.79961 0.00002 0.00001 0.00005 0.00006 2.79967 R3 3.81399 0.00006 -0.00017 0.00053 0.00036 3.81435 R4 2.06537 -0.00001 0.00001 -0.00003 -0.00002 2.06536 R5 2.54366 0.00001 -0.00001 0.00002 0.00001 2.54367 R6 2.04817 0.00001 -0.00000 0.00004 0.00003 2.04820 R7 2.75464 -0.00001 0.00003 -0.00008 -0.00006 2.75458 R8 3.58894 0.00001 0.00001 0.00004 0.00005 3.58900 R9 2.73494 -0.00001 0.00000 -0.00003 -0.00002 2.73492 R10 2.47183 -0.00004 -0.00000 -0.00008 -0.00008 2.47176 R11 2.54383 -0.00000 -0.00001 -0.00000 -0.00001 2.54382 R12 2.04969 0.00002 -0.00001 0.00006 0.00005 2.04974 R13 2.04924 0.00001 -0.00000 0.00004 0.00003 2.04927 R14 1.92223 -0.00003 0.00001 -0.00007 -0.00007 1.92216 R15 1.91909 -0.00002 0.00000 -0.00005 -0.00005 1.91905 A1 2.02207 -0.00000 -0.00001 -0.00002 -0.00003 2.02204 A2 1.86631 -0.00000 0.00005 -0.00005 0.00000 1.86631 A3 1.94309 -0.00001 -0.00005 -0.00007 -0.00012 1.94297 A4 1.86878 -0.00000 0.00005 -0.00006 -0.00001 1.86877 A5 1.95414 0.00000 -0.00005 0.00004 -0.00002 1.95412 A6 1.79033 0.00002 0.00003 0.00019 0.00022 1.79055 A7 2.12655 -0.00001 0.00001 -0.00003 -0.00002 2.12653 A8 2.04782 -0.00000 -0.00001 -0.00002 -0.00002 2.04779 A9 2.10874 0.00001 -0.00000 0.00005 0.00005 2.10879 A10 2.10367 0.00001 -0.00001 0.00007 0.00006 2.10373 A11 2.11083 -0.00002 0.00000 -0.00008 -0.00008 2.11075 A12 2.06868 0.00001 0.00001 0.00001 0.00002 2.06870 A13 2.07894 -0.00000 0.00000 -0.00004 -0.00004 2.07890 A14 2.11004 -0.00002 0.00003 -0.00011 -0.00009 2.10996 A15 2.09421 0.00003 -0.00003 0.00016 0.00013 2.09433 A16 2.10616 0.00001 -0.00000 0.00005 0.00005 2.10621 A17 2.06063 0.00002 -0.00002 0.00011 0.00010 2.06073 A18 2.11639 -0.00003 0.00002 -0.00017 -0.00015 2.11624 A19 2.12887 -0.00001 0.00001 -0.00002 -0.00001 2.12886 A20 2.04803 -0.00001 -0.00000 -0.00004 -0.00005 2.04798 A21 2.10622 0.00001 -0.00001 0.00007 0.00006 2.10628 A22 2.11267 0.00005 -0.00003 0.00031 0.00027 2.11295 A23 2.12180 -0.00004 0.00001 -0.00024 -0.00023 2.12157 A24 2.04871 -0.00001 0.00002 -0.00006 -0.00004 2.04867 D1 0.00715 -0.00000 0.00012 0.00002 0.00014 0.00729 D2 3.13559 0.00000 0.00023 0.00020 0.00043 3.13603 D3 2.08840 -0.00001 0.00021 -0.00010 0.00011 2.08851 D4 -1.06635 -0.00000 0.00033 0.00007 0.00040 -1.06594 D5 -2.25222 0.00000 0.00024 0.00006 0.00030 -2.25192 D6 0.87622 0.00001 0.00036 0.00024 0.00060 0.87682 D7 -0.00628 0.00000 -0.00010 0.00008 -0.00002 -0.00630 D8 -3.13546 -0.00000 -0.00015 -0.00016 -0.00031 -3.13577 D9 -2.08617 0.00001 -0.00019 0.00019 0.00000 -2.08617 D10 1.06783 0.00000 -0.00024 -0.00005 -0.00029 1.06755 D11 2.24774 -0.00001 -0.00023 -0.00001 -0.00024 2.24750 D12 -0.88144 -0.00001 -0.00028 -0.00025 -0.00053 -0.88197 D13 -0.01159 0.00000 0.00008 0.00003 0.00011 -0.01148 D14 3.13468 0.00001 0.00018 0.00016 0.00034 3.13502 D15 -3.13957 -0.00000 -0.00004 -0.00015 -0.00019 -3.13977 D16 0.00669 0.00000 0.00005 -0.00002 0.00003 0.00673 D17 0.01463 -0.00001 -0.00030 -0.00017 -0.00047 0.01416 D18 -3.12783 0.00000 -0.00029 0.00021 -0.00008 -3.12791 D19 -3.13153 -0.00001 -0.00039 -0.00030 -0.00069 -3.13222 D20 0.00920 -0.00000 -0.00038 0.00009 -0.00030 0.00890 D21 -0.01377 0.00001 0.00031 0.00027 0.00058 -0.01319 D22 3.13028 -0.00000 0.00028 -0.00038 -0.00011 3.13017 D23 3.12868 -0.00000 0.00031 -0.00011 0.00019 3.12888 D24 -0.01046 -0.00001 0.00027 -0.00076 -0.00050 -0.01095 D25 0.00033 -0.00000 -0.00004 0.00014 0.00010 0.00042 D26 -3.14131 -0.00001 -0.00001 -0.00030 -0.00031 3.14157 D27 3.14105 0.00001 -0.00003 0.00052 0.00049 3.14154 D28 -0.00059 0.00000 -0.00000 0.00009 0.00009 -0.00051 D29 0.00993 -0.00001 -0.00011 -0.00022 -0.00033 0.00960 D30 3.13871 -0.00000 -0.00006 0.00003 -0.00004 3.13867 D31 -3.13419 0.00001 -0.00007 0.00045 0.00038 -3.13382 D32 -0.00542 0.00001 -0.00002 0.00070 0.00067 -0.00474 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000899 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-7.242247D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4831 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4815 -DE/DX = 0.0 ! ! R3 R(1,14) 2.0183 -DE/DX = 0.0001 ! ! R4 R(1,15) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.346 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0838 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4577 -DE/DX = 0.0 ! ! R8 R(3,12) 1.8992 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4473 -DE/DX = 0.0 ! ! R10 R(4,9) 1.308 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3461 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0846 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0172 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0155 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.8561 -DE/DX = 0.0 ! ! A2 A(2,1,14) 106.9314 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.3308 -DE/DX = 0.0 ! ! A4 A(6,1,14) 107.0732 -DE/DX = 0.0 ! ! A5 A(6,1,15) 111.9638 -DE/DX = 0.0 ! ! A6 A(14,1,15) 102.5784 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.8423 -DE/DX = 0.0 ! ! A8 A(1,2,13) 117.3313 -DE/DX = 0.0 ! ! A9 A(3,2,13) 120.822 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5314 -DE/DX = 0.0 ! ! A11 A(2,3,12) 120.9415 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.5265 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.1143 -DE/DX = 0.0 ! ! A14 A(3,4,9) 120.8965 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.9892 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.6743 -DE/DX = 0.0 ! ! A17 A(4,5,8) 118.0656 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.26 -DE/DX = 0.0 ! ! A19 A(1,6,5) 121.9753 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.3433 -DE/DX = 0.0 ! ! A21 A(5,6,7) 120.6775 -DE/DX = 0.0 ! ! A22 A(4,9,10) 121.0472 -DE/DX = 0.0 ! ! A23 A(4,9,11) 121.5704 -DE/DX = 0.0 ! ! A24 A(10,9,11) 117.3824 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.4099 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 179.6563 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 119.6565 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) -61.0971 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -129.0429 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) 50.2035 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.3596 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -179.6486 -DE/DX = 0.0 ! ! D9 D(14,1,6,5) -119.5286 -DE/DX = 0.0 ! ! D10 D(14,1,6,7) 61.1824 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) 128.7862 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) -50.5027 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.6639 -DE/DX = 0.0 ! ! D14 D(1,2,3,12) 179.604 -DE/DX = 0.0 ! ! D15 D(13,2,3,4) -179.8843 -DE/DX = 0.0 ! ! D16 D(13,2,3,12) 0.3835 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.8382 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -179.2116 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) -179.4233 -DE/DX = 0.0 ! ! D20 D(12,3,4,9) 0.5269 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.789 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.3516 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.2603 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.5991 -DE/DX = 0.0 ! ! D25 D(3,4,9,10) 0.0188 -DE/DX = 0.0 ! ! D26 D(3,4,9,11) 180.0161 -DE/DX = 0.0 ! ! D27 D(5,4,9,10) 179.9686 -DE/DX = 0.0 ! ! D28 D(5,4,9,11) -0.0341 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.5691 -DE/DX = 0.0 ! ! D30 D(4,5,6,7) 179.8347 -DE/DX = 0.0 ! ! D31 D(8,5,6,1) -179.5761 -DE/DX = 0.0 ! ! D32 D(8,5,6,7) -0.3104 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056528 0.086017 0.036993 2 6 0 0.027543 -0.021182 1.515894 3 6 0 1.151220 0.039604 2.254472 4 6 0 2.450653 0.200644 1.613846 5 6 0 2.516046 0.312913 0.172422 6 6 0 1.396353 0.253967 -0.572490 7 1 0 1.445018 0.340751 -1.652327 8 1 0 3.490601 0.442936 -0.285613 9 7 0 3.548493 0.245212 2.323578 10 1 0 3.521189 0.168372 3.337504 11 1 0 4.459007 0.357324 1.888012 12 35 0 1.083305 -0.089405 4.148056 13 1 0 -0.941230 -0.138983 1.987401 14 35 0 -0.715115 -1.630547 -0.691987 15 1 0 -0.652507 0.836702 -0.321169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483064 0.000000 3 C 2.473402 1.346047 0.000000 4 C 2.869049 2.435213 1.457690 0.000000 5 C 2.473672 2.847662 2.504472 1.447268 0.000000 6 C 1.481489 2.512110 2.845656 2.427850 1.346136 7 H 2.201499 3.489678 3.929387 3.420353 2.116031 8 H 3.467611 3.931107 3.476696 2.179023 1.084647 9 N 4.177037 3.622210 2.407067 1.308037 2.387049 10 H 4.785816 3.944585 2.608887 2.029307 3.323996 11 H 4.783482 4.463138 3.343156 2.033027 2.592357 12 Br 4.240976 2.836823 1.899188 2.894130 4.245028 13 H 2.202325 1.083844 2.116971 3.429250 3.930790 14 Br 2.018276 2.831314 3.867071 4.323450 3.868416 15 H 1.092949 2.138513 3.243875 3.711934 3.249263 6 7 8 9 10 6 C 0.000000 7 H 1.084411 0.000000 8 H 2.122235 2.462267 0.000000 9 N 3.608185 4.499062 2.617313 0.000000 10 H 4.450877 5.407275 3.633635 1.017200 0.000000 11 H 3.929962 4.649559 2.381131 1.015540 1.736731 12 Br 4.743359 5.827547 5.073054 3.085099 2.581999 13 H 3.488803 4.378577 5.014613 4.518654 4.672304 14 Br 2.832661 3.078058 4.706646 5.548916 6.117122 15 H 2.144894 2.533290 4.161929 4.999295 5.590375 11 12 13 14 15 11 H 0.000000 12 Br 4.086897 0.000000 13 H 5.423906 2.961356 0.000000 14 Br 6.113883 5.388455 3.074901 0.000000 15 H 5.589083 4.883102 2.522859 2.495746 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 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 -1.404065 0.235276 0.881336 2 6 0 -0.149139 -0.528536 0.678287 3 6 0 0.972787 0.057591 0.220491 4 6 0 0.985316 1.477762 -0.107869 5 6 0 -0.220603 2.255100 0.082098 6 6 0 -1.345969 1.675845 0.540460 7 1 0 -2.248821 2.258781 0.685344 8 1 0 -0.189197 3.312482 -0.157521 9 7 0 2.067241 2.051305 -0.567702 10 1 0 2.923708 1.520484 -0.706951 11 1 0 2.087490 3.039829 -0.799504 12 35 0 2.569117 -0.942931 -0.019513 13 1 0 -0.163237 -1.583684 0.925634 14 35 0 -2.800444 -0.600301 -0.312556 15 1 0 -1.814139 0.067848 1.880508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4524969 0.3806187 0.3155525 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.95169-482.93433 -61.91309 -61.89622 -56.43447 Alpha occ. eigenvalues -- -56.43012 -56.42988 -56.41738 -56.41296 -56.41283 Alpha occ. eigenvalues -- -14.44420 -10.33958 -10.30112 -10.29684 -10.26964 Alpha occ. eigenvalues -- -10.26432 -10.25144 -8.62416 -8.60714 -6.57861 Alpha occ. eigenvalues -- -6.56491 -6.56473 -6.56202 -6.54773 -6.54737 Alpha occ. eigenvalues -- -2.69420 -2.69031 -2.69013 -2.67922 -2.67921 Alpha occ. eigenvalues -- -2.67735 -2.67352 -2.67321 -2.66183 -2.66183 Alpha occ. eigenvalues -- -1.02436 -0.91808 -0.85815 -0.82384 -0.78095 Alpha occ. eigenvalues -- -0.75123 -0.68327 -0.66660 -0.59968 -0.59122 Alpha occ. eigenvalues -- -0.53854 -0.50321 -0.49003 -0.47949 -0.47135 Alpha occ. eigenvalues -- -0.44992 -0.41676 -0.39731 -0.36800 -0.32763 Alpha occ. eigenvalues -- -0.32524 -0.30930 -0.30378 -0.28764 Alpha virt. eigenvalues -- -0.14225 -0.05081 -0.03928 -0.02206 0.05757 Alpha virt. eigenvalues -- 0.06052 0.08667 0.10497 0.12746 0.14584 Alpha virt. eigenvalues -- 0.15189 0.16034 0.20274 0.22806 0.24106 Alpha virt. eigenvalues -- 0.27177 0.29802 0.30029 0.36270 0.36735 Alpha virt. eigenvalues -- 0.40480 0.41095 0.41974 0.42496 0.42962 Alpha virt. eigenvalues -- 0.43528 0.44522 0.45163 0.45734 0.46450 Alpha virt. eigenvalues -- 0.47580 0.48543 0.49289 0.50234 0.51404 Alpha virt. eigenvalues -- 0.53245 0.54619 0.55439 0.56554 0.58659 Alpha virt. eigenvalues -- 0.60162 0.63141 0.63680 0.68695 0.69530 Alpha virt. eigenvalues -- 0.72446 0.75911 0.77354 0.79771 0.80302 Alpha virt. eigenvalues -- 0.80676 0.82404 0.83669 0.86084 0.88094 Alpha virt. eigenvalues -- 0.90290 0.92507 0.93828 0.96539 1.01505 Alpha virt. eigenvalues -- 1.03527 1.08334 1.11580 1.13970 1.19499 Alpha virt. eigenvalues -- 1.20969 1.28381 1.35370 1.37416 1.40460 Alpha virt. eigenvalues -- 1.42523 1.45588 1.48031 1.53058 1.54686 Alpha virt. eigenvalues -- 1.57727 1.58479 1.66498 1.68153 1.71198 Alpha virt. eigenvalues -- 1.80502 1.85725 1.86868 1.90939 1.91629 Alpha virt. eigenvalues -- 1.94229 1.99752 2.02511 2.07555 2.11821 Alpha virt. eigenvalues -- 2.14237 2.16340 2.23274 2.28315 2.30019 Alpha virt. eigenvalues -- 2.38783 2.40285 2.50474 2.51535 2.52948 Alpha virt. eigenvalues -- 2.59324 2.64633 2.68261 2.76734 2.78823 Alpha virt. eigenvalues -- 3.05693 3.20351 3.79409 4.00198 4.06968 Alpha virt. eigenvalues -- 4.13809 4.26057 4.32706 4.62264 8.58493 Alpha virt. eigenvalues -- 8.60237 73.05211 73.14461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.133197 0.319283 -0.013920 -0.040578 -0.025194 0.340454 2 C 0.319283 5.048251 0.573962 -0.004893 -0.032017 -0.025248 3 C -0.013920 0.573962 4.826854 0.389008 -0.047505 -0.026391 4 C -0.040578 -0.004893 0.389008 4.570201 0.428258 0.007860 5 C -0.025194 -0.032017 -0.047505 0.428258 4.901025 0.595263 6 C 0.340454 -0.025248 -0.026391 0.007860 0.595263 4.914170 7 H -0.040099 0.003630 0.000420 0.003403 -0.024181 0.364123 8 H 0.004799 -0.000328 0.004345 -0.039324 0.365305 -0.032242 9 N -0.000023 0.006391 -0.066861 0.387832 -0.064931 0.005362 10 H -0.000027 0.000312 -0.008506 -0.022293 0.004207 -0.000121 11 H 0.000002 -0.000090 0.004326 -0.019965 -0.004039 0.000098 12 Br 0.004622 -0.069657 0.294659 -0.064749 0.004687 -0.000296 13 H -0.036595 0.360781 -0.027168 0.003966 0.000233 0.003566 14 Br 0.235219 -0.047077 0.001973 -0.001247 0.002265 -0.045632 15 H 0.361945 -0.032183 0.000784 0.000327 0.001327 -0.031247 7 8 9 10 11 12 1 C -0.040099 0.004799 -0.000023 -0.000027 0.000002 0.004622 2 C 0.003630 -0.000328 0.006391 0.000312 -0.000090 -0.069657 3 C 0.000420 0.004345 -0.066861 -0.008506 0.004326 0.294659 4 C 0.003403 -0.039324 0.387832 -0.022293 -0.019965 -0.064749 5 C -0.024181 0.365305 -0.064931 0.004207 -0.004039 0.004687 6 C 0.364123 -0.032242 0.005362 -0.000121 0.000098 -0.000296 7 H 0.468330 -0.004709 -0.000105 0.000002 -0.000011 0.000005 8 H -0.004709 0.482262 -0.006723 -0.000097 0.004201 -0.000070 9 N -0.000105 -0.006723 6.870650 0.294927 0.307309 -0.016730 10 H 0.000002 -0.000097 0.294927 0.298027 -0.015071 0.029270 11 H -0.000011 0.004201 0.307309 -0.015071 0.295546 0.000471 12 Br 0.000005 -0.000070 -0.016730 0.029270 0.000471 34.849429 13 H -0.000084 0.000007 -0.000089 -0.000009 0.000002 -0.002552 14 Br -0.000044 -0.000137 0.000007 0.000000 -0.000001 -0.000100 15 H -0.002092 -0.000117 0.000007 0.000000 -0.000000 -0.000081 13 14 15 1 C -0.036595 0.235219 0.361945 2 C 0.360781 -0.047077 -0.032183 3 C -0.027168 0.001973 0.000784 4 C 0.003966 -0.001247 0.000327 5 C 0.000233 0.002265 0.001327 6 C 0.003566 -0.045632 -0.031247 7 H -0.000084 -0.000044 -0.002092 8 H 0.000007 -0.000137 -0.000117 9 N -0.000089 0.000007 0.000007 10 H -0.000009 0.000000 0.000000 11 H 0.000002 -0.000001 -0.000000 12 Br -0.002552 -0.000100 -0.000081 13 H 0.460541 -0.000176 -0.002319 14 Br -0.000176 34.944451 -0.036569 15 H -0.002319 -0.036569 0.459682 Mulliken charges: 1 1 C -0.243084 2 C -0.101116 3 C 0.094019 4 C 0.402193 5 C -0.104704 6 C -0.069720 7 H 0.231412 8 H 0.222827 9 N -0.717024 10 H 0.419379 11 H 0.427222 12 Br -0.028909 13 H 0.239899 14 Br -0.052932 15 H 0.280536 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037451 2 C 0.138783 3 C 0.094019 4 C 0.402193 5 C 0.118124 6 C 0.161692 9 N 0.129578 12 Br -0.028909 14 Br -0.052932 Electronic spatial extent (au): = 2910.6275 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7652 Y= 7.7904 Z= 0.9435 Tot= 8.7038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3938 YY= -49.1021 ZZ= -71.2541 XY= 7.7320 XZ= -8.2342 YZ= -4.2633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1895 YY= 9.4813 ZZ= -12.6708 XY= 7.7320 XZ= -8.2342 YZ= -4.2633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.7370 YYY= 26.1663 ZZZ= -6.9456 XYY= 25.8412 XXY= 15.6086 XXZ= -14.2678 XZZ= -5.2613 YZZ= -12.6164 YYZ= -14.7583 XYZ= -14.6467 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1808.4519 YYYY= -523.6230 ZZZZ= -157.4302 XXXY= 33.2568 XXXZ= -14.6863 YYYX= 54.9837 YYYZ= -40.8733 ZZZX= 6.7201 ZZZY= -1.3987 XXYY= -352.9393 XXZZ= -340.3894 YYZZ= -145.6568 XXYZ= -8.3255 YYXZ= -26.2450 ZZXY= 6.1499 N-N= 9.314342160776D+02 E-N=-1.477427762046D+04 KE= 5.395905907657D+03 B after Tr= 0.065179 -0.169125 -0.021120 Rot= 0.999666 0.013569 0.010480 -0.019355 Ang= 2.96 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,5,B7,6,A6,1,D5,0 N,4,B8,3,A7,2,D6,0 H,9,B9,4,A8,3,D7,0 H,9,B10,4,A9,3,D8,0 Br,3,B11,2,A10,1,D9,0 H,2,B12,1,A11,6,D10,0 Br,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.48306412 B2=1.34604665 B3=1.45769041 B4=1.44726753 B5=1.48148903 B6=1.08441096 B7=1.08464713 B8=1.30803667 B9=1.01720021 B10=1.01554018 B11=1.89918769 B12=1.08384369 B13=2.01827625 B14=1.09294911 A1=121.84225646 A2=120.53144965 A3=119.11433938 A4=115.85614824 A5=117.34333849 A6=121.26001985 A7=120.8964541 A8=121.04718902 A9=121.57040938 A10=120.94150885 A11=117.33134698 A12=106.93140517 A13=111.33075582 D1=-0.66391758 D2=0.83816564 D3=0.40994723 D4=-179.64860106 D5=-179.57606615 D6=-179.21159398 D7=0.01882331 D8=-179.98389755 D9=179.60396012 D10=179.65634365 D11=119.65648695 D12=-129.04288391 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C6H6Br2N1(1+)\BESSELMAN\14-J an-2021\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Co nnectivity\\C6H6NBr2(+1) ortho arenium from para-bromoaniline in water \\1,1\C,0.0565275293,0.0860173217,0.0369931694\C,0.0275434767,-0.02118 24589,1.5158938765\C,1.1512199588,0.0396037926,2.2544720941\C,2.450652 7366,0.2006442311,1.6138460328\C,2.5160458644,0.3129131068,0.172422173 6\C,1.3963531838,0.2539666221,-0.5724902117\H,1.4450176499,0.340751089 3,-1.6523269377\H,3.4906005581,0.4429360386,-0.2856133865\N,3.54849325 23,0.2452124118,2.3235782512\H,3.5211886449,0.1683723097,3.3375044418\ H,4.4590066351,0.357324115,1.8880117232\Br,1.0833051363,-0.0894050361, 4.1480555162\H,-0.9412296891,-0.1389826158,1.9874008332\Br,-0.71511514 75,-1.6305472774,-0.6919873321\H,-0.6525065891,0.8367023205,-0.3211693 806\\Version=ES64L-G16RevC.01\State=1-A\HF=-5430.2302159\RMSD=4.369e-0 9\RMSF=3.202e-05\Dipole=2.962515,1.7063154,-0.1952069\Quadrupole=11.54 18183,-10.7119222,-0.8298961,3.9544559,2.7493228,-2.2537269\PG=C01 [X( C6H6Br2N1)]\\@ The archive entry for this job was punched. NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 0 days 1 hours 0 minutes 31.4 seconds. Elapsed time: 0 days 0 hours 5 minutes 9.3 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 14 08:28:58 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556794/Gau-3539.chk" ---------------------------------------------------------- C6H6NBr2(+1) ortho arenium from para-bromoaniline in water ---------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0565275293,0.0860173217,0.0369931694 C,0,0.0275434767,-0.0211824589,1.5158938765 C,0,1.1512199588,0.0396037926,2.2544720941 C,0,2.4506527366,0.2006442311,1.6138460328 C,0,2.5160458644,0.3129131068,0.1724221736 C,0,1.3963531838,0.2539666221,-0.5724902117 H,0,1.4450176499,0.3407510893,-1.6523269377 H,0,3.4906005581,0.4429360386,-0.2856133865 N,0,3.5484932523,0.2452124118,2.3235782512 H,0,3.5211886449,0.1683723097,3.3375044418 H,0,4.4590066351,0.357324115,1.8880117232 Br,0,1.0833051363,-0.0894050361,4.1480555162 H,0,-0.9412296891,-0.1389826158,1.9874008332 Br,0,-0.7151151475,-1.6305472774,-0.6919873321 H,0,-0.6525065891,0.8367023205,-0.3211693806 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4831 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4815 calculate D2E/DX2 analytically ! ! R3 R(1,14) 2.0183 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0929 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.346 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0838 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4577 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.8992 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4473 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.308 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3461 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0846 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0172 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0155 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.8561 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 106.9314 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 111.3308 calculate D2E/DX2 analytically ! ! A4 A(6,1,14) 107.0732 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 111.9638 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 102.5784 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.8423 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 117.3313 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 120.822 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.5314 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 120.9415 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 118.5265 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.1143 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 120.8965 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 119.9892 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.6743 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 118.0656 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 121.26 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 121.9753 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 117.3433 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 120.6775 calculate D2E/DX2 analytically ! ! A22 A(4,9,10) 121.0472 calculate D2E/DX2 analytically ! ! A23 A(4,9,11) 121.5704 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 117.3824 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.4099 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 179.6563 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 119.6565 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) -61.0971 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) -129.0429 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,13) 50.2035 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.3596 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -179.6486 calculate D2E/DX2 analytically ! ! D9 D(14,1,6,5) -119.5286 calculate D2E/DX2 analytically ! ! D10 D(14,1,6,7) 61.1824 calculate D2E/DX2 analytically ! ! D11 D(15,1,6,5) 128.7862 calculate D2E/DX2 analytically ! ! D12 D(15,1,6,7) -50.5027 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -0.6639 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,12) 179.604 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,4) -179.8843 calculate D2E/DX2 analytically ! ! D16 D(13,2,3,12) 0.3835 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.8382 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) -179.2116 calculate D2E/DX2 analytically ! ! D19 D(12,3,4,5) -179.4233 calculate D2E/DX2 analytically ! ! D20 D(12,3,4,9) 0.5269 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.789 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,8) 179.3516 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,6) 179.2603 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,8) -0.5991 calculate D2E/DX2 analytically ! ! D25 D(3,4,9,10) 0.0188 calculate D2E/DX2 analytically ! ! D26 D(3,4,9,11) -179.9839 calculate D2E/DX2 analytically ! ! D27 D(5,4,9,10) 179.9686 calculate D2E/DX2 analytically ! ! D28 D(5,4,9,11) -0.0341 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.5691 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,7) 179.8347 calculate D2E/DX2 analytically ! ! D31 D(8,5,6,1) -179.5761 calculate D2E/DX2 analytically ! ! D32 D(8,5,6,7) -0.3104 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 0.056528 0.086017 0.036993 2 6 0 0.027543 -0.021182 1.515894 3 6 0 1.151220 0.039604 2.254472 4 6 0 2.450653 0.200644 1.613846 5 6 0 2.516046 0.312913 0.172422 6 6 0 1.396353 0.253967 -0.572490 7 1 0 1.445018 0.340751 -1.652327 8 1 0 3.490601 0.442936 -0.285613 9 7 0 3.548493 0.245212 2.323578 10 1 0 3.521189 0.168372 3.337504 11 1 0 4.459007 0.357324 1.888012 12 35 0 1.083305 -0.089405 4.148056 13 1 0 -0.941230 -0.138983 1.987401 14 35 0 -0.715115 -1.630547 -0.691987 15 1 0 -0.652507 0.836702 -0.321169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483064 0.000000 3 C 2.473402 1.346047 0.000000 4 C 2.869049 2.435213 1.457690 0.000000 5 C 2.473672 2.847662 2.504472 1.447268 0.000000 6 C 1.481489 2.512110 2.845656 2.427850 1.346136 7 H 2.201499 3.489678 3.929387 3.420353 2.116031 8 H 3.467611 3.931107 3.476696 2.179023 1.084647 9 N 4.177037 3.622210 2.407067 1.308037 2.387049 10 H 4.785816 3.944585 2.608887 2.029307 3.323996 11 H 4.783482 4.463138 3.343156 2.033027 2.592357 12 Br 4.240976 2.836823 1.899188 2.894130 4.245028 13 H 2.202325 1.083844 2.116971 3.429250 3.930790 14 Br 2.018276 2.831314 3.867071 4.323450 3.868416 15 H 1.092949 2.138513 3.243875 3.711934 3.249263 6 7 8 9 10 6 C 0.000000 7 H 1.084411 0.000000 8 H 2.122235 2.462267 0.000000 9 N 3.608185 4.499062 2.617313 0.000000 10 H 4.450877 5.407275 3.633635 1.017200 0.000000 11 H 3.929962 4.649559 2.381131 1.015540 1.736731 12 Br 4.743359 5.827547 5.073054 3.085099 2.581999 13 H 3.488803 4.378577 5.014613 4.518654 4.672304 14 Br 2.832661 3.078058 4.706646 5.548916 6.117122 15 H 2.144894 2.533290 4.161929 4.999295 5.590375 11 12 13 14 15 11 H 0.000000 12 Br 4.086897 0.000000 13 H 5.423906 2.961356 0.000000 14 Br 6.113883 5.388455 3.074901 0.000000 15 H 5.589083 4.883102 2.522859 2.495746 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 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 -1.404065 0.235276 0.881336 2 6 0 -0.149139 -0.528536 0.678287 3 6 0 0.972787 0.057591 0.220491 4 6 0 0.985316 1.477762 -0.107869 5 6 0 -0.220603 2.255100 0.082098 6 6 0 -1.345969 1.675845 0.540460 7 1 0 -2.248821 2.258781 0.685344 8 1 0 -0.189197 3.312482 -0.157521 9 7 0 2.067241 2.051305 -0.567702 10 1 0 2.923708 1.520484 -0.706951 11 1 0 2.087490 3.039829 -0.799504 12 35 0 2.569117 -0.942931 -0.019513 13 1 0 -0.163237 -1.583684 0.925634 14 35 0 -2.800444 -0.600301 -0.312556 15 1 0 -1.814139 0.067848 1.880508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4524969 0.3806187 0.3155525 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 931.4342160776 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.404065 0.235276 0.881336 2 C 2 1.9255 1.100 -0.149139 -0.528536 0.678287 3 C 3 1.9255 1.100 0.972787 0.057591 0.220491 4 C 4 1.9255 1.100 0.985316 1.477762 -0.107869 5 C 5 1.9255 1.100 -0.220603 2.255100 0.082098 6 C 6 1.9255 1.100 -1.345969 1.675845 0.540460 7 H 7 1.4430 1.100 -2.248821 2.258781 0.685344 8 H 8 1.4430 1.100 -0.189197 3.312482 -0.157521 9 N 9 1.8300 1.100 2.067241 2.051305 -0.567702 10 H 10 1.4430 1.100 2.923708 1.520484 -0.706951 11 H 11 1.4430 1.100 2.087490 3.039829 -0.799504 12 Br 12 2.0945 1.100 2.569117 -0.942931 -0.019513 13 H 13 1.4430 1.100 -0.163237 -1.583684 0.925634 14 Br 14 2.0945 1.100 -2.800444 -0.600301 -0.312556 15 H 15 1.4430 1.100 -1.814139 0.067848 1.880508 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.07D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/556794/Gau-3539.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. Inv3: Mode=1 IEnd= 7068675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 325. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1535 1385. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 325. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1522 1390. Error on total polarization charges = 0.00808 SCF Done: E(RB3LYP) = -5430.23021592 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0064 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 177 NBasis= 177 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 177 NOA= 59 NOB= 59 NVA= 118 NVB= 118 **** Warning!!: The largest alpha MO coefficient is 0.14335737D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=136127608. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.45D-14 2.08D-09 XBig12= 2.57D+02 7.72D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.45D-14 2.08D-09 XBig12= 2.18D+01 7.23D-01. 45 vectors produced by pass 2 Test12= 1.45D-14 2.08D-09 XBig12= 5.48D-01 1.34D-01. 45 vectors produced by pass 3 Test12= 1.45D-14 2.08D-09 XBig12= 2.45D-03 6.99D-03. 45 vectors produced by pass 4 Test12= 1.45D-14 2.08D-09 XBig12= 4.48D-06 2.63D-04. 40 vectors produced by pass 5 Test12= 1.45D-14 2.08D-09 XBig12= 4.15D-09 7.14D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 2.08D-09 XBig12= 3.65D-12 2.22D-07. 3 vectors produced by pass 7 Test12= 1.45D-14 2.08D-09 XBig12= 3.55D-15 8.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 275 with 48 vectors. Isotropic polarizability for W= 0.000000 141.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.95169-482.93433 -61.91309 -61.89622 -56.43447 Alpha occ. eigenvalues -- -56.43012 -56.42988 -56.41738 -56.41296 -56.41283 Alpha occ. eigenvalues -- -14.44420 -10.33958 -10.30112 -10.29684 -10.26964 Alpha occ. eigenvalues -- -10.26432 -10.25144 -8.62416 -8.60713 -6.57861 Alpha occ. eigenvalues -- -6.56491 -6.56473 -6.56202 -6.54773 -6.54737 Alpha occ. eigenvalues -- -2.69420 -2.69031 -2.69013 -2.67922 -2.67921 Alpha occ. eigenvalues -- -2.67735 -2.67352 -2.67321 -2.66183 -2.66183 Alpha occ. eigenvalues -- -1.02436 -0.91808 -0.85815 -0.82384 -0.78095 Alpha occ. eigenvalues -- -0.75123 -0.68327 -0.66660 -0.59968 -0.59122 Alpha occ. eigenvalues -- -0.53854 -0.50321 -0.49003 -0.47949 -0.47135 Alpha occ. eigenvalues -- -0.44992 -0.41676 -0.39731 -0.36800 -0.32763 Alpha occ. eigenvalues -- -0.32524 -0.30930 -0.30378 -0.28764 Alpha virt. eigenvalues -- -0.14225 -0.05081 -0.03928 -0.02206 0.05757 Alpha virt. eigenvalues -- 0.06052 0.08667 0.10497 0.12746 0.14584 Alpha virt. eigenvalues -- 0.15189 0.16034 0.20274 0.22806 0.24106 Alpha virt. eigenvalues -- 0.27177 0.29802 0.30029 0.36270 0.36735 Alpha virt. eigenvalues -- 0.40480 0.41095 0.41974 0.42496 0.42962 Alpha virt. eigenvalues -- 0.43528 0.44522 0.45163 0.45734 0.46450 Alpha virt. eigenvalues -- 0.47580 0.48543 0.49289 0.50234 0.51404 Alpha virt. eigenvalues -- 0.53245 0.54619 0.55439 0.56554 0.58659 Alpha virt. eigenvalues -- 0.60162 0.63141 0.63680 0.68695 0.69530 Alpha virt. eigenvalues -- 0.72446 0.75911 0.77354 0.79771 0.80302 Alpha virt. eigenvalues -- 0.80676 0.82404 0.83669 0.86084 0.88094 Alpha virt. eigenvalues -- 0.90290 0.92507 0.93828 0.96539 1.01505 Alpha virt. eigenvalues -- 1.03527 1.08334 1.11580 1.13970 1.19499 Alpha virt. eigenvalues -- 1.20969 1.28381 1.35370 1.37416 1.40460 Alpha virt. eigenvalues -- 1.42523 1.45588 1.48031 1.53058 1.54686 Alpha virt. eigenvalues -- 1.57727 1.58479 1.66498 1.68153 1.71198 Alpha virt. eigenvalues -- 1.80502 1.85725 1.86868 1.90939 1.91629 Alpha virt. eigenvalues -- 1.94229 1.99752 2.02511 2.07555 2.11821 Alpha virt. eigenvalues -- 2.14237 2.16340 2.23274 2.28315 2.30019 Alpha virt. eigenvalues -- 2.38783 2.40285 2.50474 2.51535 2.52948 Alpha virt. eigenvalues -- 2.59324 2.64633 2.68261 2.76734 2.78823 Alpha virt. eigenvalues -- 3.05693 3.20351 3.79409 4.00198 4.06968 Alpha virt. eigenvalues -- 4.13809 4.26057 4.32706 4.62264 8.58493 Alpha virt. eigenvalues -- 8.60237 73.05211 73.14461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.133197 0.319283 -0.013920 -0.040578 -0.025194 0.340454 2 C 0.319283 5.048251 0.573962 -0.004893 -0.032017 -0.025248 3 C -0.013920 0.573962 4.826855 0.389008 -0.047505 -0.026391 4 C -0.040578 -0.004893 0.389008 4.570201 0.428258 0.007860 5 C -0.025194 -0.032017 -0.047505 0.428258 4.901025 0.595263 6 C 0.340454 -0.025248 -0.026391 0.007860 0.595263 4.914169 7 H -0.040099 0.003630 0.000420 0.003403 -0.024181 0.364123 8 H 0.004799 -0.000328 0.004345 -0.039324 0.365305 -0.032242 9 N -0.000023 0.006391 -0.066861 0.387832 -0.064931 0.005362 10 H -0.000027 0.000312 -0.008506 -0.022293 0.004207 -0.000121 11 H 0.000002 -0.000090 0.004326 -0.019965 -0.004039 0.000098 12 Br 0.004622 -0.069657 0.294659 -0.064749 0.004687 -0.000296 13 H -0.036595 0.360781 -0.027168 0.003966 0.000233 0.003566 14 Br 0.235219 -0.047077 0.001973 -0.001247 0.002265 -0.045632 15 H 0.361945 -0.032183 0.000784 0.000327 0.001327 -0.031247 7 8 9 10 11 12 1 C -0.040099 0.004799 -0.000023 -0.000027 0.000002 0.004622 2 C 0.003630 -0.000328 0.006391 0.000312 -0.000090 -0.069657 3 C 0.000420 0.004345 -0.066861 -0.008506 0.004326 0.294659 4 C 0.003403 -0.039324 0.387832 -0.022293 -0.019965 -0.064749 5 C -0.024181 0.365305 -0.064931 0.004207 -0.004039 0.004687 6 C 0.364123 -0.032242 0.005362 -0.000121 0.000098 -0.000296 7 H 0.468330 -0.004709 -0.000105 0.000002 -0.000011 0.000005 8 H -0.004709 0.482262 -0.006723 -0.000097 0.004201 -0.000070 9 N -0.000105 -0.006723 6.870650 0.294927 0.307309 -0.016730 10 H 0.000002 -0.000097 0.294927 0.298027 -0.015071 0.029270 11 H -0.000011 0.004201 0.307309 -0.015071 0.295546 0.000471 12 Br 0.000005 -0.000070 -0.016730 0.029270 0.000471 34.849429 13 H -0.000084 0.000007 -0.000089 -0.000009 0.000002 -0.002552 14 Br -0.000044 -0.000137 0.000007 0.000000 -0.000001 -0.000100 15 H -0.002092 -0.000117 0.000007 0.000000 -0.000000 -0.000081 13 14 15 1 C -0.036595 0.235219 0.361945 2 C 0.360781 -0.047077 -0.032183 3 C -0.027168 0.001973 0.000784 4 C 0.003966 -0.001247 0.000327 5 C 0.000233 0.002265 0.001327 6 C 0.003566 -0.045632 -0.031247 7 H -0.000084 -0.000044 -0.002092 8 H 0.000007 -0.000137 -0.000117 9 N -0.000089 0.000007 0.000007 10 H -0.000009 0.000000 0.000000 11 H 0.000002 -0.000001 -0.000000 12 Br -0.002552 -0.000100 -0.000081 13 H 0.460541 -0.000176 -0.002319 14 Br -0.000176 34.944451 -0.036569 15 H -0.002319 -0.036569 0.459682 Mulliken charges: 1 1 C -0.243084 2 C -0.101115 3 C 0.094018 4 C 0.402193 5 C -0.104704 6 C -0.069720 7 H 0.231412 8 H 0.222827 9 N -0.717023 10 H 0.419379 11 H 0.427222 12 Br -0.028908 13 H 0.239899 14 Br -0.052932 15 H 0.280536 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037451 2 C 0.138784 3 C 0.094018 4 C 0.402193 5 C 0.118123 6 C 0.161692 9 N 0.129579 12 Br -0.028908 14 Br -0.052932 APT charges: 1 1 C 0.315387 2 C 0.052894 3 C 0.078423 4 C 1.167811 5 C -0.406826 6 C 0.225367 7 H 0.097719 8 H 0.081183 9 N -0.997968 10 H 0.400668 11 H 0.373736 12 Br -0.230940 13 H 0.113958 14 Br -0.335291 15 H 0.063879 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.379265 2 C 0.166852 3 C 0.078423 4 C 1.167811 5 C -0.325643 6 C 0.323087 9 N -0.223564 12 Br -0.230940 14 Br -0.335291 Electronic spatial extent (au): = 2910.6275 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7652 Y= 7.7903 Z= 0.9435 Tot= 8.7038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3938 YY= -49.1021 ZZ= -71.2541 XY= 7.7320 XZ= -8.2342 YZ= -4.2633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1895 YY= 9.4813 ZZ= -12.6708 XY= 7.7320 XZ= -8.2342 YZ= -4.2633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.7370 YYY= 26.1663 ZZZ= -6.9456 XYY= 25.8412 XXY= 15.6086 XXZ= -14.2678 XZZ= -5.2613 YZZ= -12.6164 YYZ= -14.7583 XYZ= -14.6467 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1808.4516 YYYY= -523.6230 ZZZZ= -157.4302 XXXY= 33.2567 XXXZ= -14.6863 YYYX= 54.9838 YYYZ= -40.8733 ZZZX= 6.7201 ZZZY= -1.3987 XXYY= -352.9392 XXZZ= -340.3894 YYZZ= -145.6568 XXYZ= -8.3255 YYXZ= -26.2450 ZZXY= 6.1499 N-N= 9.314342160776D+02 E-N=-1.477427761306D+04 KE= 5.395905903797D+03 Exact polarizability: 214.145 25.327 135.578 -18.877 -9.161 75.183 Approx polarizability: 266.511 44.594 164.927 -28.918 -13.104 101.344 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.0502 -0.0112 -0.0056 0.0098 7.2226 22.7883 Low frequencies --- 61.9559 81.4540 175.8555 Diagonal vibrational polarizability: 50.1446128 28.9731070 31.7409749 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 -- 61.5468 81.2482 175.8547 Red. masses -- 7.7020 8.6833 4.9774 Frc consts -- 0.0172 0.0338 0.0907 IR Inten -- 4.6705 4.3193 7.1423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.19 0.03 -0.18 -0.01 0.00 0.08 -0.13 2 6 -0.01 0.02 0.22 0.03 -0.16 -0.13 -0.01 0.08 -0.17 3 6 -0.05 -0.00 0.08 0.03 -0.09 -0.07 0.03 0.08 -0.06 4 6 -0.11 -0.03 -0.04 -0.05 -0.10 -0.09 0.08 0.10 0.03 5 6 -0.07 -0.01 0.11 -0.02 -0.11 0.10 0.15 0.16 0.28 6 6 -0.03 0.01 0.23 0.03 -0.14 0.17 0.08 0.13 0.08 7 1 -0.01 0.01 0.31 0.05 -0.15 0.33 0.11 0.16 0.15 8 1 -0.08 -0.01 0.10 -0.03 -0.09 0.19 0.24 0.21 0.53 9 7 -0.20 -0.07 -0.29 -0.14 -0.08 -0.27 0.02 0.05 -0.18 10 1 -0.22 -0.07 -0.40 -0.14 -0.04 -0.39 -0.04 0.01 -0.38 11 1 -0.25 -0.09 -0.37 -0.22 -0.08 -0.30 0.03 0.06 -0.13 12 35 -0.08 -0.02 0.00 0.15 0.04 0.08 -0.04 -0.03 0.03 13 1 0.02 0.03 0.29 0.06 -0.17 -0.18 -0.05 0.06 -0.27 14 35 0.16 0.03 -0.07 -0.13 0.10 -0.02 -0.02 -0.08 -0.00 15 1 -0.13 -0.08 0.13 0.09 -0.31 -0.01 0.05 0.03 -0.11 4 5 6 A A A Frequencies -- 221.6413 257.3368 317.6426 Red. masses -- 6.0485 7.3681 7.4661 Frc consts -- 0.1751 0.2875 0.4438 IR Inten -- 3.3519 6.3619 8.6373 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.08 -0.01 0.02 -0.05 -0.02 -0.18 0.23 -0.03 2 6 0.06 -0.01 -0.25 -0.11 -0.15 -0.24 -0.23 0.06 -0.08 3 6 0.02 0.06 -0.23 -0.15 -0.12 -0.24 -0.16 -0.14 -0.17 4 6 -0.07 0.10 -0.12 -0.00 -0.11 -0.11 -0.18 -0.10 -0.02 5 6 -0.15 -0.01 -0.10 0.07 -0.04 -0.03 -0.08 0.09 0.06 6 6 -0.05 -0.07 0.06 0.10 -0.02 0.08 -0.16 0.25 0.02 7 1 -0.07 -0.12 0.20 0.16 0.03 0.26 -0.09 0.33 0.09 8 1 -0.24 -0.01 -0.11 0.10 -0.03 0.05 0.14 0.10 0.15 9 7 -0.09 0.29 0.05 0.14 -0.24 0.06 -0.14 -0.09 0.10 10 1 -0.02 0.41 0.08 0.06 -0.38 0.11 -0.17 -0.11 0.05 11 1 -0.19 0.32 0.16 0.35 -0.22 0.19 -0.08 -0.05 0.26 12 35 -0.03 -0.09 0.06 -0.10 0.12 0.04 0.14 -0.05 -0.01 13 1 0.12 -0.03 -0.33 -0.14 -0.16 -0.32 -0.43 0.08 0.00 14 35 0.06 0.04 0.04 0.08 0.01 0.04 0.05 -0.00 0.02 15 1 0.22 -0.19 0.03 0.13 -0.09 0.02 -0.14 0.25 -0.01 7 8 9 A A A Frequencies -- 335.1470 414.6585 459.8548 Red. masses -- 4.5085 2.8318 2.7852 Frc consts -- 0.2984 0.2869 0.3470 IR Inten -- 22.9207 3.9986 1.9467 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.17 -0.01 0.03 0.03 -0.02 0.06 0.00 2 6 0.04 0.09 0.14 -0.06 0.01 -0.17 -0.08 -0.05 -0.02 3 6 -0.02 0.01 -0.16 0.05 0.09 0.22 0.02 -0.12 0.07 4 6 0.01 0.01 -0.20 0.00 0.05 0.07 0.07 -0.15 0.01 5 6 0.01 0.00 -0.12 -0.08 0.01 -0.15 0.14 -0.12 -0.07 6 6 0.10 0.09 0.26 -0.00 0.07 0.15 0.11 0.06 0.02 7 1 0.22 0.20 0.57 0.05 0.11 0.32 0.21 0.19 0.09 8 1 -0.01 0.01 -0.10 -0.13 -0.02 -0.31 0.28 -0.13 -0.08 9 7 0.11 0.04 0.06 0.03 -0.07 -0.01 -0.09 0.16 0.01 10 1 0.12 0.04 0.18 0.04 -0.12 0.24 0.11 0.51 -0.04 11 1 0.19 0.07 0.19 0.05 -0.16 -0.38 -0.53 0.16 -0.04 12 35 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.02 0.02 -0.00 13 1 0.14 0.14 0.36 -0.18 -0.08 -0.56 -0.21 -0.07 -0.11 14 35 -0.06 -0.05 -0.05 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 15 1 -0.10 -0.07 0.09 0.05 -0.11 0.03 -0.04 0.09 0.00 10 11 12 A A A Frequencies -- 549.0691 587.5044 640.5799 Red. masses -- 4.5769 3.2335 7.0803 Frc consts -- 0.8130 0.6576 1.7118 IR Inten -- 12.5143 12.6760 42.7094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.01 0.25 0.21 0.09 0.24 0.13 0.15 -0.02 2 6 -0.16 0.13 -0.07 0.02 -0.09 -0.05 0.22 0.30 -0.10 3 6 -0.06 0.04 -0.08 -0.03 -0.05 -0.10 0.33 -0.03 -0.11 4 6 0.19 0.05 0.05 -0.02 0.03 0.17 0.02 -0.21 0.06 5 6 0.01 -0.19 0.07 0.02 0.12 -0.02 -0.07 -0.27 0.08 6 6 -0.10 -0.11 -0.01 0.06 0.05 -0.04 -0.25 0.09 0.04 7 1 -0.09 0.00 -0.42 -0.11 -0.12 -0.42 -0.23 0.14 -0.06 8 1 -0.20 -0.24 -0.20 -0.07 0.01 -0.48 0.16 -0.31 -0.03 9 7 0.17 0.07 -0.09 -0.08 -0.02 0.01 -0.06 -0.13 0.06 10 1 0.10 0.03 -0.36 -0.21 -0.11 -0.41 -0.05 -0.09 -0.06 11 1 0.18 0.10 0.01 -0.05 0.00 0.12 -0.15 -0.14 0.03 12 35 0.02 -0.00 0.00 -0.00 0.00 0.01 -0.04 0.02 0.01 13 1 -0.13 0.09 -0.24 -0.05 -0.11 -0.17 0.12 0.33 -0.00 14 35 0.01 0.00 -0.00 -0.02 -0.02 -0.02 -0.01 -0.00 -0.01 15 1 -0.17 -0.06 0.26 0.17 0.07 0.21 0.27 -0.14 -0.01 13 14 15 A A A Frequencies -- 678.5440 694.7245 768.7525 Red. masses -- 1.2309 1.2894 2.9230 Frc consts -- 0.3339 0.3666 1.0178 IR Inten -- 195.6731 78.5312 1.9988 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.04 0.02 0.10 -0.07 -0.05 -0.16 2 6 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 0.03 0.02 0.06 3 6 0.02 0.00 0.05 -0.01 -0.00 -0.04 -0.04 -0.04 -0.18 4 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.08 0.05 0.25 5 6 0.00 -0.01 0.00 0.01 0.01 0.05 -0.00 0.00 -0.04 6 6 0.00 0.01 0.01 -0.02 -0.02 -0.07 0.04 0.04 0.12 7 1 -0.01 0.00 -0.05 -0.01 -0.02 -0.03 -0.02 0.01 -0.13 8 1 -0.03 -0.03 -0.12 0.07 0.05 0.24 -0.13 -0.10 -0.53 9 7 -0.04 -0.02 -0.11 -0.01 -0.01 -0.05 -0.03 -0.02 -0.07 10 1 0.09 0.08 0.29 0.25 0.18 0.83 0.13 0.11 0.45 11 1 0.26 0.20 0.87 -0.08 -0.07 -0.29 -0.09 -0.06 -0.25 12 35 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 13 1 -0.02 -0.00 -0.02 -0.03 -0.03 -0.11 0.10 0.06 0.27 14 35 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 15 1 0.01 -0.02 -0.00 0.05 0.09 0.12 -0.16 -0.20 -0.23 16 17 18 A A A Frequencies -- 827.7881 849.0419 926.3719 Red. masses -- 5.8171 1.7580 2.5851 Frc consts -- 2.3485 0.7467 1.3071 IR Inten -- 18.9775 64.0812 11.2056 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.07 0.04 0.02 0.02 0.01 0.20 0.13 -0.08 2 6 -0.02 0.29 -0.06 0.01 0.00 0.04 -0.16 0.06 -0.07 3 6 -0.05 0.23 -0.04 -0.02 -0.02 -0.05 -0.10 0.01 0.06 4 6 -0.14 -0.01 0.05 0.05 0.04 0.16 0.01 0.02 0.01 5 6 0.16 -0.05 -0.05 -0.06 -0.04 -0.13 -0.04 -0.08 0.04 6 6 0.30 -0.19 -0.05 -0.03 -0.04 -0.07 0.04 -0.13 0.04 7 1 0.43 -0.02 -0.07 0.17 0.08 0.63 -0.05 -0.30 0.08 8 1 0.12 -0.05 0.03 0.13 0.12 0.60 -0.26 -0.09 -0.02 9 7 -0.23 -0.12 0.10 -0.00 -0.01 -0.04 0.02 0.02 -0.01 10 1 -0.30 -0.21 0.11 -0.05 -0.04 -0.17 0.02 -0.00 0.04 11 1 -0.17 -0.12 0.12 0.07 0.04 0.16 0.04 0.01 -0.08 12 35 0.01 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 13 1 0.23 0.28 -0.16 -0.05 -0.02 -0.09 -0.24 0.25 0.69 14 35 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.04 0.04 0.09 -0.00 0.18 0.03 0.26 0.09 -0.07 19 20 21 A A A Frequencies -- 948.8027 1014.0114 1022.8289 Red. masses -- 1.5261 2.9052 1.4577 Frc consts -- 0.8095 1.7600 0.8985 IR Inten -- 24.0329 50.0946 11.4002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.07 -0.05 -0.04 0.03 -0.06 -0.01 0.02 2 6 -0.01 -0.05 -0.14 -0.06 0.15 -0.02 0.00 0.01 -0.03 3 6 0.02 0.02 0.03 0.14 -0.18 0.00 0.08 -0.07 -0.00 4 6 0.01 -0.01 0.04 0.04 -0.06 -0.00 -0.00 0.00 -0.00 5 6 0.01 0.03 -0.05 -0.09 0.22 -0.07 0.01 0.07 0.09 6 6 -0.02 0.07 -0.01 0.08 -0.09 0.04 -0.00 -0.05 -0.10 7 1 0.01 0.14 -0.06 -0.16 -0.40 -0.23 0.22 0.11 0.64 8 1 0.19 0.08 0.18 -0.19 0.32 0.33 -0.28 -0.07 -0.54 9 7 -0.01 -0.01 -0.00 0.03 -0.04 -0.00 -0.00 0.01 0.00 10 1 0.02 0.04 -0.01 0.20 0.26 -0.12 -0.01 -0.01 0.01 11 1 -0.07 -0.01 -0.00 -0.25 -0.01 0.09 0.03 -0.00 -0.04 12 35 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 13 1 0.38 0.15 0.76 -0.29 0.17 0.00 0.01 0.05 0.15 14 35 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 15 1 0.22 -0.12 0.18 -0.09 -0.18 -0.01 0.09 0.24 0.13 22 23 24 A A A Frequencies -- 1049.5355 1111.7769 1123.5036 Red. masses -- 1.8536 1.2019 1.4730 Frc consts -- 1.2030 0.8753 1.0954 IR Inten -- 32.6649 11.6186 10.2914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.01 -0.07 0.01 -0.05 0.03 -0.12 -0.01 2 6 0.02 -0.05 -0.03 0.03 -0.02 0.03 -0.05 0.08 0.07 3 6 0.13 -0.12 -0.00 -0.01 0.01 -0.01 -0.02 -0.06 0.01 4 6 -0.05 0.09 -0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 5 6 0.00 -0.06 -0.02 -0.03 -0.01 -0.01 0.04 0.01 -0.01 6 6 0.07 -0.03 0.04 0.03 -0.00 0.07 -0.03 0.04 -0.03 7 1 0.09 0.08 -0.31 -0.05 -0.07 -0.18 0.00 0.08 0.04 8 1 -0.08 -0.01 0.22 -0.11 0.00 0.06 0.26 -0.01 -0.06 9 7 -0.05 0.08 -0.00 0.01 -0.02 -0.00 -0.02 0.05 -0.01 10 1 -0.33 -0.42 0.20 0.07 0.08 -0.03 -0.15 -0.18 0.08 11 1 0.54 0.03 -0.19 -0.10 -0.01 0.03 0.27 0.03 -0.08 12 35 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 -0.13 -0.01 0.15 0.06 -0.05 -0.11 -0.33 0.05 -0.09 14 35 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 15 1 -0.16 0.20 -0.01 0.61 0.62 0.36 0.65 -0.39 0.21 25 26 27 A A A Frequencies -- 1205.8905 1321.9836 1374.3782 Red. masses -- 1.0805 1.3636 1.8528 Frc consts -- 0.9257 1.4041 2.0621 IR Inten -- 21.1648 45.6005 15.2533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.03 0.01 -0.01 -0.13 0.20 -0.00 2 6 -0.02 0.02 -0.01 -0.05 0.06 0.01 0.06 -0.08 0.02 3 6 0.00 0.00 0.00 -0.07 -0.08 0.04 0.00 0.04 -0.01 4 6 0.01 -0.03 0.01 0.05 -0.08 0.00 0.02 -0.02 -0.00 5 6 0.03 0.02 -0.01 -0.01 0.01 0.00 0.04 0.01 -0.01 6 6 -0.03 -0.01 0.03 0.01 0.04 -0.01 0.03 -0.04 -0.03 7 1 -0.35 -0.54 0.19 -0.02 -0.02 0.01 -0.21 -0.47 0.21 8 1 0.56 -0.03 -0.18 -0.37 0.05 0.11 -0.10 0.02 0.04 9 7 -0.01 0.03 -0.01 -0.02 0.04 -0.00 -0.02 0.00 0.01 10 1 -0.08 -0.10 0.05 -0.11 -0.13 0.06 -0.05 -0.05 0.03 11 1 0.17 0.02 -0.05 0.20 0.03 -0.07 -0.00 -0.00 0.00 12 35 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.15 0.02 -0.02 0.82 -0.01 -0.25 0.02 -0.10 -0.02 14 35 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 1 -0.16 0.31 0.00 0.04 -0.05 -0.02 0.36 -0.68 0.05 28 29 30 A A A Frequencies -- 1422.4900 1468.3175 1563.6105 Red. masses -- 1.6501 3.6278 2.1490 Frc consts -- 1.9672 4.6082 3.0956 IR Inten -- 5.3532 36.1075 109.7284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.02 0.00 -0.02 0.00 0.01 0.02 -0.01 2 6 -0.00 0.01 0.01 -0.04 0.05 -0.00 -0.03 -0.01 0.01 3 6 -0.02 -0.08 0.02 0.02 -0.18 0.03 0.00 -0.03 0.01 4 6 -0.09 0.05 0.02 -0.15 0.32 -0.03 0.24 0.12 -0.10 5 6 -0.09 0.02 0.02 0.18 -0.13 -0.02 -0.02 0.04 0.00 6 6 0.01 -0.13 0.02 -0.02 0.10 -0.01 -0.05 -0.06 0.03 7 1 0.28 0.32 -0.15 -0.30 -0.37 0.18 0.06 0.14 -0.05 8 1 0.65 -0.05 -0.19 -0.20 -0.11 0.08 0.21 0.02 -0.08 9 7 0.06 -0.00 -0.02 0.03 -0.09 0.01 -0.08 -0.04 0.03 10 1 0.16 0.18 -0.09 0.20 0.22 -0.11 -0.33 -0.50 0.21 11 1 0.02 0.01 -0.00 -0.44 -0.05 0.15 -0.61 -0.00 0.19 12 35 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 13 1 0.39 -0.02 -0.12 0.33 0.03 -0.11 0.08 -0.03 -0.02 14 35 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 15 1 0.13 -0.18 -0.01 0.02 -0.04 0.01 0.03 0.02 -0.01 31 32 33 A A A Frequencies -- 1630.6030 1689.3399 1712.7608 Red. masses -- 7.3882 3.6805 2.2105 Frc consts -- 11.5741 6.1887 3.8206 IR Inten -- 77.2986 1.5875 832.2418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 0.04 0.03 -0.03 -0.01 -0.01 0.01 2 6 0.44 0.13 -0.17 -0.15 -0.05 0.06 0.06 0.01 -0.02 3 6 -0.37 -0.18 0.15 0.13 0.07 -0.05 -0.06 -0.04 0.03 4 6 0.00 -0.03 0.01 0.03 0.01 -0.01 0.16 0.09 -0.07 5 6 0.23 0.10 -0.09 0.24 0.09 -0.09 -0.10 -0.04 0.04 6 6 -0.20 -0.16 0.10 -0.22 -0.16 0.11 0.07 0.05 -0.03 7 1 -0.02 0.21 -0.05 0.01 0.30 -0.08 -0.01 -0.10 0.03 8 1 -0.19 0.16 0.02 -0.19 0.16 0.02 0.14 -0.07 -0.02 9 7 0.00 0.04 -0.01 -0.11 -0.05 0.05 -0.15 -0.08 0.06 10 1 -0.04 -0.04 0.02 0.15 0.47 -0.15 0.22 0.60 -0.21 11 1 0.05 0.04 -0.03 0.50 -0.12 -0.13 0.60 -0.15 -0.15 12 35 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 -0.40 0.25 0.08 0.18 -0.10 -0.04 -0.07 0.03 0.02 14 35 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 1 -0.17 0.19 -0.02 0.06 0.06 -0.01 -0.02 -0.02 -0.00 34 35 36 A A A Frequencies -- 3125.8402 3228.1284 3247.2039 Red. masses -- 1.0849 1.0906 1.0950 Frc consts -- 6.2459 6.6958 6.8025 IR Inten -- 20.0526 0.0524 2.1264 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.08 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.01 3 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.08 0.02 0.01 0.03 -0.01 6 6 -0.00 0.00 -0.00 -0.02 0.02 0.00 -0.06 0.04 0.01 7 1 0.02 -0.01 -0.00 0.28 -0.19 -0.05 0.68 -0.44 -0.11 8 1 0.00 -0.00 -0.00 0.03 0.91 -0.21 -0.01 -0.29 0.07 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.00 0.02 -0.00 0.00 0.01 -0.00 -0.01 -0.47 0.11 14 35 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.39 -0.16 0.90 0.00 0.00 -0.01 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3248.5575 3524.4424 3638.9129 Red. masses -- 1.0948 1.0494 1.1043 Frc consts -- 6.8073 7.6800 8.6154 IR Inten -- 3.6723 420.8799 203.5754 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 -0.07 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 -0.03 0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 1 0.37 -0.24 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 1 -0.01 -0.17 0.04 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 7 -0.00 0.00 0.00 -0.05 -0.01 0.02 0.03 -0.08 0.01 10 1 -0.00 0.00 0.00 0.69 -0.42 -0.11 -0.48 0.29 0.08 11 1 -0.00 -0.00 0.00 0.01 0.56 -0.13 0.01 0.80 -0.19 12 35 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.01 0.85 -0.20 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 -0.02 -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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 35 and mass 78.91834 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 35 and mass 78.91834 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 249.88670 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1242.509547 4741.599176 5719.306189 X 0.999844 0.011940 -0.012987 Y -0.012193 0.999735 -0.019536 Z 0.012750 0.019692 0.999725 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06971 0.01827 0.01514 Rotational constants (GHZ): 1.45250 0.38062 0.31555 Zero-point vibrational energy 290215.4 (Joules/Mol) 69.36314 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.55 116.90 253.02 318.89 370.25 (Kelvin) 457.02 482.20 596.60 661.63 789.99 845.29 921.65 976.27 999.55 1106.06 1191.00 1221.58 1332.84 1365.12 1458.94 1471.62 1510.05 1599.60 1616.47 1735.01 1902.04 1977.42 2046.65 2112.58 2249.69 2346.07 2430.58 2464.28 4497.39 4644.56 4672.00 4673.95 5070.89 5235.58 Zero-point correction= 0.110537 (Hartree/Particle) Thermal correction to Energy= 0.119137 Thermal correction to Enthalpy= 0.120081 Thermal correction to Gibbs Free Energy= 0.074363 Sum of electronic and zero-point Energies= -5430.119679 Sum of electronic and thermal Energies= -5430.111079 Sum of electronic and thermal Enthalpies= -5430.110135 Sum of electronic and thermal Free Energies= -5430.155853 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.759 31.379 96.222 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.448 Rotational 0.889 2.981 31.888 Vibrational 72.982 25.418 21.885 Vibration 1 0.597 1.973 4.407 Vibration 2 0.600 1.962 3.860 Vibration 3 0.628 1.872 2.372 Vibration 4 0.648 1.808 1.946 Vibration 5 0.667 1.750 1.680 Vibration 6 0.704 1.640 1.322 Vibration 7 0.716 1.605 1.235 Vibration 8 0.778 1.438 0.910 Vibration 9 0.818 1.339 0.767 Vibration 10 0.904 1.142 0.546 Vibration 11 0.945 1.058 0.472 Q Log10(Q) Ln(Q) Total Bot 0.624486D-34 -34.204477 -78.758720 Total V=0 0.435575D+17 16.639063 38.312859 Vib (Bot) 0.193564D-48 -48.713175 -112.166232 Vib (Bot) 1 0.335460D+01 0.525641 1.210333 Vib (Bot) 2 0.253425D+01 0.403849 0.929897 Vib (Bot) 3 0.114375D+01 0.058333 0.134317 Vib (Bot) 4 0.891833D+00 -0.049717 -0.114477 Vib (Bot) 5 0.755760D+00 -0.121616 -0.280032 Vib (Bot) 6 0.592636D+00 -0.227212 -0.523175 Vib (Bot) 7 0.555730D+00 -0.255136 -0.587472 Vib (Bot) 8 0.425177D+00 -0.371430 -0.855249 Vib (Bot) 9 0.369917D+00 -0.431896 -0.994476 Vib (Bot) 10 0.286070D+00 -0.543527 -1.251517 Vib (Bot) 11 0.257419D+00 -0.589359 -1.357048 Vib (V=0) 0.135010D+03 2.130365 4.905347 Vib (V=0) 1 0.389166D+01 0.590135 1.358836 Vib (V=0) 2 0.308310D+01 0.488988 1.125936 Vib (V=0) 3 0.174827D+01 0.242608 0.558626 Vib (V=0) 4 0.152243D+01 0.182538 0.420309 Vib (V=0) 5 0.140619D+01 0.148043 0.340881 Vib (V=0) 6 0.127538D+01 0.105640 0.243246 Vib (V=0) 7 0.124755D+01 0.096059 0.221184 Vib (V=0) 8 0.115633D+01 0.063084 0.145256 Vib (V=0) 9 0.112196D+01 0.049979 0.115080 Vib (V=0) 10 0.107605D+01 0.031833 0.073299 Vib (V=0) 11 0.106237D+01 0.026278 0.060506 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.155263D+09 8.191069 18.860632 Rotational 0.207792D+07 6.317630 14.546880 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018161 0.000036997 -0.000014377 2 6 -0.000010581 0.000041683 0.000035126 3 6 0.000043335 0.000011281 -0.000023514 4 6 0.000055070 0.000047121 -0.000032553 5 6 -0.000023604 -0.000086833 0.000042306 6 6 0.000034871 0.000025971 -0.000007270 7 1 -0.000008572 -0.000031059 -0.000014412 8 1 0.000007730 -0.000010914 -0.000031057 9 7 -0.000059904 -0.000025622 0.000058762 10 1 0.000033514 -0.000007737 -0.000033378 11 1 -0.000018930 -0.000031150 -0.000015206 12 35 -0.000005031 0.000019407 0.000012430 13 1 -0.000012819 0.000026791 0.000005247 14 35 -0.000038096 -0.000044322 -0.000001618 15 1 0.000021179 0.000028385 0.000019513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086833 RMS 0.000032026 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061083 RMS 0.000015545 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 --- 0.00457 0.01006 0.01409 0.01763 0.01917 Eigenvalues --- 0.02053 0.02193 0.02425 0.02917 0.03175 Eigenvalues --- 0.03458 0.05176 0.09301 0.11273 0.11534 Eigenvalues --- 0.11690 0.12205 0.12430 0.14009 0.14233 Eigenvalues --- 0.14553 0.18240 0.20209 0.20831 0.22492 Eigenvalues --- 0.23873 0.29609 0.31512 0.34742 0.35448 Eigenvalues --- 0.36764 0.37126 0.37210 0.42032 0.45441 Eigenvalues --- 0.46223 0.51919 0.59439 0.64542 Angle between quadratic step and forces= 52.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017088 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80259 0.00002 0.00000 0.00007 0.00007 2.80265 R2 2.79961 0.00002 0.00000 0.00006 0.00006 2.79967 R3 3.81399 0.00006 0.00000 0.00037 0.00037 3.81436 R4 2.06537 -0.00001 0.00000 -0.00002 -0.00002 2.06535 R5 2.54366 0.00001 0.00000 0.00001 0.00001 2.54367 R6 2.04817 0.00001 0.00000 0.00003 0.00003 2.04819 R7 2.75464 -0.00001 0.00000 -0.00003 -0.00003 2.75460 R8 3.58894 0.00001 0.00000 0.00008 0.00008 3.58903 R9 2.73494 -0.00001 0.00000 -0.00006 -0.00006 2.73488 R10 2.47183 -0.00004 0.00000 -0.00006 -0.00006 2.47177 R11 2.54383 -0.00000 0.00000 0.00000 0.00000 2.54383 R12 2.04969 0.00002 0.00000 0.00006 0.00006 2.04974 R13 2.04924 0.00001 0.00000 0.00003 0.00003 2.04927 R14 1.92223 -0.00003 0.00000 -0.00008 -0.00008 1.92215 R15 1.91909 -0.00002 0.00000 -0.00003 -0.00003 1.91906 A1 2.02207 -0.00000 0.00000 -0.00002 -0.00002 2.02205 A2 1.86631 -0.00000 0.00000 -0.00006 -0.00006 1.86625 A3 1.94309 -0.00001 0.00000 -0.00008 -0.00008 1.94301 A4 1.86878 -0.00000 0.00000 -0.00007 -0.00007 1.86871 A5 1.95414 0.00000 0.00000 0.00002 0.00002 1.95416 A6 1.79033 0.00002 0.00000 0.00024 0.00024 1.79057 A7 2.12655 -0.00001 0.00000 -0.00006 -0.00006 2.12649 A8 2.04782 -0.00000 0.00000 -0.00002 -0.00002 2.04779 A9 2.10874 0.00001 0.00000 0.00008 0.00008 2.10883 A10 2.10367 0.00001 0.00000 0.00009 0.00009 2.10376 A11 2.11083 -0.00002 0.00000 -0.00013 -0.00013 2.11070 A12 2.06868 0.00001 0.00000 0.00004 0.00004 2.06872 A13 2.07894 -0.00000 0.00000 -0.00005 -0.00005 2.07889 A14 2.11004 -0.00002 0.00000 -0.00009 -0.00009 2.10996 A15 2.09421 0.00003 0.00000 0.00013 0.00013 2.09434 A16 2.10616 0.00001 0.00000 0.00005 0.00005 2.10621 A17 2.06063 0.00002 0.00000 0.00016 0.00016 2.06079 A18 2.11639 -0.00003 0.00000 -0.00021 -0.00021 2.11618 A19 2.12887 -0.00001 0.00000 -0.00001 -0.00001 2.12886 A20 2.04803 -0.00001 0.00000 -0.00006 -0.00006 2.04797 A21 2.10622 0.00001 0.00000 0.00007 0.00007 2.10629 A22 2.11267 0.00005 0.00000 0.00032 0.00032 2.11299 A23 2.12180 -0.00004 0.00000 -0.00026 -0.00026 2.12154 A24 2.04871 -0.00001 0.00000 -0.00006 -0.00006 2.04865 D1 0.00715 -0.00000 0.00000 0.00009 0.00009 0.00725 D2 3.13559 0.00000 0.00000 0.00032 0.00032 3.13591 D3 2.08840 -0.00001 0.00000 -0.00005 -0.00005 2.08835 D4 -1.06635 -0.00000 0.00000 0.00017 0.00017 -1.06617 D5 -2.25222 0.00000 0.00000 0.00016 0.00016 -2.25206 D6 0.87622 0.00001 0.00000 0.00039 0.00039 0.87661 D7 -0.00628 0.00000 0.00000 -0.00000 -0.00000 -0.00628 D8 -3.13546 -0.00000 0.00000 -0.00030 -0.00030 -3.13576 D9 -2.08617 0.00001 0.00000 0.00014 0.00014 -2.08603 D10 1.06783 0.00000 0.00000 -0.00016 -0.00016 1.06767 D11 2.24774 -0.00001 0.00000 -0.00012 -0.00012 2.24762 D12 -0.88144 -0.00001 0.00000 -0.00042 -0.00042 -0.88186 D13 -0.01159 0.00000 0.00000 0.00012 0.00012 -0.01147 D14 3.13468 0.00001 0.00000 0.00022 0.00022 3.13490 D15 -3.13957 -0.00000 0.00000 -0.00011 -0.00011 -3.13969 D16 0.00669 0.00000 0.00000 -0.00001 -0.00001 0.00668 D17 0.01463 -0.00001 0.00000 -0.00042 -0.00042 0.01421 D18 -3.12783 0.00000 0.00000 -0.00005 -0.00005 -3.12788 D19 -3.13153 -0.00001 0.00000 -0.00052 -0.00052 -3.13205 D20 0.00920 -0.00000 0.00000 -0.00015 -0.00015 0.00904 D21 -0.01377 0.00001 0.00000 0.00051 0.00051 -0.01326 D22 3.13028 -0.00000 0.00000 -0.00009 -0.00009 3.13019 D23 3.12868 -0.00000 0.00000 0.00015 0.00015 3.12883 D24 -0.01046 -0.00001 0.00000 -0.00045 -0.00045 -0.01091 D25 0.00033 -0.00000 0.00000 0.00002 0.00002 0.00035 D26 -3.14131 -0.00001 0.00000 -0.00024 -0.00024 -3.14155 D27 3.14105 0.00001 0.00000 0.00039 0.00039 3.14144 D28 -0.00059 0.00000 0.00000 0.00013 0.00013 -0.00046 D29 0.00993 -0.00001 0.00000 -0.00030 -0.00030 0.00963 D30 3.13871 -0.00000 0.00000 0.00001 0.00001 3.13871 D31 -3.13419 0.00001 0.00000 0.00032 0.00032 -3.13387 D32 -0.00542 0.00001 0.00000 0.00063 0.00063 -0.00479 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000675 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-6.998307D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4831 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4815 -DE/DX = 0.0 ! ! R3 R(1,14) 2.0183 -DE/DX = 0.0001 ! ! R4 R(1,15) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.346 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0838 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4577 -DE/DX = 0.0 ! ! R8 R(3,12) 1.8992 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4473 -DE/DX = 0.0 ! ! R10 R(4,9) 1.308 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3461 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0846 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0172 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0155 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.8561 -DE/DX = 0.0 ! ! A2 A(2,1,14) 106.9314 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.3308 -DE/DX = 0.0 ! ! A4 A(6,1,14) 107.0732 -DE/DX = 0.0 ! ! A5 A(6,1,15) 111.9638 -DE/DX = 0.0 ! ! A6 A(14,1,15) 102.5784 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.8423 -DE/DX = 0.0 ! ! A8 A(1,2,13) 117.3313 -DE/DX = 0.0 ! ! A9 A(3,2,13) 120.822 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5314 -DE/DX = 0.0 ! ! A11 A(2,3,12) 120.9415 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.5265 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.1143 -DE/DX = 0.0 ! ! A14 A(3,4,9) 120.8965 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.9892 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.6743 -DE/DX = 0.0 ! ! A17 A(4,5,8) 118.0656 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.26 -DE/DX = 0.0 ! ! A19 A(1,6,5) 121.9753 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.3433 -DE/DX = 0.0 ! ! A21 A(5,6,7) 120.6775 -DE/DX = 0.0 ! ! A22 A(4,9,10) 121.0472 -DE/DX = 0.0 ! ! A23 A(4,9,11) 121.5704 -DE/DX = 0.0 ! ! A24 A(10,9,11) 117.3824 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.4099 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 179.6563 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 119.6565 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) -61.0971 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -129.0429 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) 50.2035 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.3596 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -179.6486 -DE/DX = 0.0 ! ! D9 D(14,1,6,5) -119.5286 -DE/DX = 0.0 ! ! D10 D(14,1,6,7) 61.1824 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) 128.7862 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) -50.5027 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.6639 -DE/DX = 0.0 ! ! D14 D(1,2,3,12) 179.604 -DE/DX = 0.0 ! ! D15 D(13,2,3,4) -179.8843 -DE/DX = 0.0 ! ! D16 D(13,2,3,12) 0.3835 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.8382 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -179.2116 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) -179.4233 -DE/DX = 0.0 ! ! D20 D(12,3,4,9) 0.5269 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.789 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.3516 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.2603 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.5991 -DE/DX = 0.0 ! ! D25 D(3,4,9,10) 0.0188 -DE/DX = 0.0 ! ! D26 D(3,4,9,11) -179.9839 -DE/DX = 0.0 ! ! D27 D(5,4,9,10) 179.9686 -DE/DX = 0.0 ! ! D28 D(5,4,9,11) -0.0341 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.5691 -DE/DX = 0.0 ! ! D30 D(4,5,6,7) 179.8347 -DE/DX = 0.0 ! ! D31 D(8,5,6,1) -179.5761 -DE/DX = 0.0 ! ! D32 D(8,5,6,7) -0.3104 -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 0.342434D+01 0.870380D+01 0.290328D+02 x 0.296251D+01 0.752996D+01 0.251172D+02 y 0.170631D+01 0.433702D+01 0.144667D+02 z -0.195207D+00 -0.496167D+00 -0.165503D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.141635D+03 0.209882D+02 0.233525D+02 aniso 0.133456D+03 0.197762D+02 0.220040D+02 xx 0.168111D+03 0.249114D+02 0.277177D+02 yx 0.285274D+02 0.422732D+01 0.470353D+01 yy 0.806362D+02 0.119491D+02 0.132951D+02 zx 0.455101D+02 0.674390D+01 0.750360D+01 zy 0.156524D+02 0.231944D+01 0.258073D+01 zz 0.176159D+03 0.261041D+02 0.290448D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.11275095 0.03608234 0.16942653 6 -2.44924779 -1.48069754 -0.13821610 6 -3.27117753 -3.06226880 1.67652014 6 -1.85638220 -3.35740109 4.02157209 6 0.42865977 -1.90030685 4.38947474 6 1.26090874 -0.31365144 2.58366621 1 2.97029788 0.78193421 2.86127075 1 1.44508739 -2.12989629 6.15451760 7 -2.62721405 -4.91206883 5.78190596 1 -4.22911199 -5.95019936 5.55568610 1 -1.65701326 -5.13242677 7.42296354 35 -6.28196187 -4.96625703 1.24002302 1 -3.49600451 -1.25177176 -1.88374879 35 2.26112731 -1.00060214 -2.62994877 1 -0.45212122 2.03093364 -0.24429786 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.342434D+01 0.870380D+01 0.290328D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.342434D+01 0.870380D+01 0.290328D+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 0.141635D+03 0.209882D+02 0.233525D+02 aniso 0.133456D+03 0.197762D+02 0.220040D+02 xx 0.146609D+03 0.217253D+02 0.241726D+02 yx 0.501370D+02 0.742954D+01 0.826647D+01 yy 0.112662D+03 0.166948D+02 0.185754D+02 zx -0.289642D+02 -0.429205D+01 -0.477555D+01 zy -0.431754D+02 -0.639794D+01 -0.711867D+01 zz 0.165635D+03 0.245446D+02 0.273095D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C6H6Br2N1(1+)\BESSELMAN\14-J an-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq\\C6H6NBr2(+1) ortho arenium from para-bromoaniline in water\ \1,1\C,0.0565275293,0.0860173217,0.0369931694\C,0.0275434767,-0.021182 4589,1.5158938765\C,1.1512199588,0.0396037926,2.2544720941\C,2.4506527 366,0.2006442311,1.6138460328\C,2.5160458644,0.3129131068,0.1724221736 \C,1.3963531838,0.2539666221,-0.5724902117\H,1.4450176499,0.3407510893 ,-1.6523269377\H,3.4906005581,0.4429360386,-0.2856133865\N,3.548493252 3,0.2452124118,2.3235782512\H,3.5211886449,0.1683723097,3.3375044418\H ,4.4590066351,0.357324115,1.8880117232\Br,1.0833051363,-0.0894050361,4 .1480555162\H,-0.9412296891,-0.1389826158,1.9874008332\Br,-0.715115147 5,-1.6305472774,-0.6919873321\H,-0.6525065891,0.8367023205,-0.32116938 06\\Version=ES64L-G16RevC.01\State=1-A\HF=-5430.2302159\RMSD=3.860e-09 \RMSF=3.203e-05\ZeroPoint=0.1105372\Thermal=0.1191367\ETot=-5430.11107 93\HTot=-5430.1101351\GTot=-5430.1558531\Dipole=2.962514,1.7063147,-0. 1952069\DipoleDeriv=0.1085293,0.1845535,-0.0233656,0.3324686,0.5346605 ,0.3236591,0.0916396,0.2020125,0.3029705,0.4080662,0.0259028,0.1114352 ,0.0315313,-0.1223349,0.0522041,0.4181158,0.1884548,-0.1270481,-1.0013 581,-0.2051467,-0.1885364,-0.0859075,-0.0828728,-0.1127887,0.1003109,- 0.0293976,1.3194987,1.9562997,0.2779364,0.6209399,0.0565239,0.4165298, -0.0115478,0.7737598,0.1296695,1.1306033,-0.238704,-0.0715107,-0.30974 89,0.0404227,-0.1421964,0.0286615,-0.5862124,-0.1048518,-0.8395787,0.5 550551,0.1942131,0.5362805,0.0723084,-0.1005505,0.0058058,0.1114502,-0 .1043953,0.2215965,0.1064614,-0.004013,0.0190117,-0.0036836,0.1345387, -0.0002215,0.0158769,0.0127517,0.0521583,0.0014959,-0.0326028,0.007072 9,0.0071885,0.1925097,0.0253032,-0.0057657,-0.0019307,0.0495438,-1.580 1043,-0.1964709,-0.7757931,-0.0393275,-0.5057058,-0.0397844,-0.7478863 ,-0.1478637,-0.9080949,0.3585758,-0.0023002,-0.0175733,-0.0131409,0.35 89626,-0.0112239,0.1388243,0.0321966,0.4844669,0.5371556,0.0320717,0.0 893735,0.0167643,0.3912854,0.0217095,-0.0535288,-0.000453,0.1927673,-0 .0746109,-0.0171217,0.0708548,0.0113133,0.0439539,0.0726417,-0.0941433 ,-0.0277385,-0.6621625,0.1176418,-0.0000071,0.0340388,-0.0068981,0.136 9621,0.0090131,0.0364474,0.0052084,0.0872698,-0.3545521,-0.1589786,-0. 1753397,-0.3373483,-0.2967674,-0.2879679,-0.1799893,-0.1262816,-0.3545 529,0.1000484,-0.0265255,0.0013497,-0.082215,0.0410251,-0.0754635,-0.0 188992,-0.0273815,0.050562\Polar=168.1106384,28.5273776,80.6362002,45. 5100992,15.6523602,176.1594787\Quadrupole=11.5418201,-10.71193,-0.8298 9,3.9544586,2.7493296,-2.2537223\PG=C01 [X(C6H6Br2N1)]\NImag=0\\0.5095 1524,-0.10811569,0.31886600,-0.01824789,-0.09635728,0.48117440,-0.0918 3600,0.00766954,0.01341796,0.81288145,0.00312948,-0.06175409,0.0149504 1,0.05517801,0.16393687,0.01685900,0.02785884,-0.22662748,0.05206139,- 0.02908116,0.61675350,-0.00430826,-0.00341772,-0.01427446,-0.37521148, -0.01737176,-0.16243657,0.67273931,-0.00066407,0.01203136,0.00202213,- 0.01873334,-0.05754067,-0.00622537,0.04593730,0.11512031,-0.02515764,- 0.00120141,-0.02879169,-0.17970857,-0.00996422,-0.21064399,0.11644992, -0.01237595,0.49528773,0.00695121,0.00068648,-0.00002488,-0.05121864,- 0.00596597,-0.01290931,-0.18291770,-0.01569609,0.07797343,0.75660487,0 .00273161,-0.01249044,-0.00093130,-0.00473981,0.00217696,-0.00229526,- 0.01403629,-0.07453557,0.01081318,0.04408239,0.18733756,0.00156247,-0. 00205001,0.00701407,-0.01140995,-0.00081965,0.02611825,0.05601960,0.00 932675,-0.13396580,0.10479130,-0.02761133,0.68303584,-0.03487219,-0.00 356520,-0.01527715,-0.00112199,0.00013990,-0.00685494,0.01015737,-0.00 142594,0.02805084,-0.11093238,-0.00857067,0.05417232,0.83477757,-0.004 54600,0.01204627,-0.00189175,0.00077907,-0.00226990,0.00025647,-0.0016 4146,0.00713449,0.00417149,-0.00581065,-0.07485284,0.01756281,0.067819 01,0.13543969,0.00209192,-0.00230865,0.00780377,-0.00181321,-0.0001549 0,-0.00785731,0.02331458,0.00301851,-0.01368227,0.02219869,0.01459168, -0.23971640,0.06002392,-0.03211814,0.63871037,-0.20304631,-0.00153579, 0.06741772,0.00118620,-0.00123438,0.01456424,-0.01041269,0.00008527,-0 .00256686,0.00309279,0.00324661,-0.03973410,-0.39065516,-0.02265208,-0 .16090257,0.69895213,-0.01148164,-0.06463918,0.01661357,-0.00207982,0. 00171820,0.00245138,-0.00145068,-0.00260093,-0.00024782,0.00375241,0.0 0263907,-0.00312426,-0.02145909,-0.05908073,0.00009570,0.03959809,0.16 620749,0.05722954,0.01526988,-0.12419763,0.03518130,0.00520084,-0.0204 2319,0.00171612,0.00024259,0.00207324,-0.03626707,-0.00122310,-0.03796 974,-0.18354255,-0.00531498,-0.22937928,0.11330146,-0.03286260,0.75109 507,0.00073135,-0.00288030,0.02998568,-0.00606221,-0.00083843,0.000572 97,0.00036494,0.00018549,-0.00036148,-0.00503745,-0.00170978,-0.001489 68,0.00513902,0.00190737,-0.02810288,-0.05897337,-0.00275451,0.0138969 1,0.05982227,-0.00041707,0.00038934,0.00288649,-0.00122548,0.00159908, 0.00016174,0.00030660,-0.00041263,-0.00014973,-0.00159932,0.01137379,0 .00049981,-0.00036832,0.00896262,-0.00124335,-0.00093626,-0.04515141,0 .02518138,0.00412195,0.02910768,-0.00071963,-0.00016509,-0.00757528,0. 00159394,0.00011031,0.00121897,-0.00039512,-0.00012645,0.00046136,-0.0 0182473,0.00052091,0.00009487,0.00212967,0.00157100,-0.01035101,0.0130 5828,0.02543745,-0.35199552,-0.01405946,-0.02727911,0.36752517,-0.0004 6674,-0.00015103,-0.00319885,0.00030011,-0.00002213,-0.00020867,0.0004 4491,-0.00019067,-0.00074025,0.00262276,0.00024272,-0.00325734,-0.2928 5888,-0.03356333,0.11189979,-0.02012987,-0.00356297,0.01131207,0.00108 767,0.00064874,0.00031125,0.30765530,-0.00281591,0.00980224,0.00039103 ,-0.00001807,-0.00002462,-0.00017712,0.00002987,0.00277976,0.00013604, -0.00219323,0.00277117,0.00054782,-0.03327470,-0.04244235,0.01650495,0 .00003493,0.00420031,0.00017873,0.00072486,-0.00621800,-0.00043256,0.0 3637217,0.03007265,-0.00246062,0.00102140,-0.00203095,-0.00044407,-0.0 0010275,-0.00047337,-0.00191506,0.00029834,-0.00340451,0.02851835,0.00 409244,-0.01388417,0.11166422,0.01661215,-0.11055443,-0.01967287,-0.00 287148,0.01232418,0.00021183,-0.00054179,0.00087976,-0.11605513,-0.018 65676,0.11431796,-0.00500007,0.00057715,-0.00174714,0.00763358,0.00035 231,0.01490946,-0.06716348,-0.00536325,-0.02282438,-0.39333583,-0.0178 4975,-0.15717918,-0.00916209,0.00028888,-0.03196552,0.01331826,0.00077 271,0.00944092,0.00075206,0.00023610,0.00025221,0.00177969,0.00039040, 0.00153066,0.89832835,-0.00025841,0.00028596,0.00014788,-0.00024186,0. 00235066,0.00125586,-0.00658213,0.00968559,-0.00228090,-0.01814761,-0. 05596995,0.00052499,0.00244772,0.01180683,0.00156835,-0.00026483,0.002 63784,0.00125771,0.00029930,-0.00100471,-0.00002110,0.00038298,-0.0013 0438,-0.00016145,0.07107470,0.07632879,-0.00170184,0.00100136,-0.00362 246,0.01020305,0.00111054,0.00116940,-0.00314445,-0.00092238,0.0157865 6,-0.15525682,0.00078110,-0.24887621,-0.05553319,-0.00063559,-0.046723 12,0.01426460,0.00252716,-0.00097945,-0.00165437,-0.00016005,-0.000561 54,-0.00066726,-0.00030406,0.00261695,0.02664449,-0.05687176,0.8611388 0,0.00021940,0.00000709,-0.00046026,0.00047195,-0.00002622,0.00089843, -0.00203060,0.00048157,-0.00330699,0.00857491,0.00317817,-0.03269543,- 0.00550074,-0.00121676,-0.00106087,0.00116542,0.00017383,-0.00124576,- 0.00040487,0.00009124,-0.00011778,0.00004589,0.00005624,-0.00010255,-0 .07643196,-0.00604861,0.01328453,0.06793073,0.00017590,0.00013749,-0.0 0021647,0.00003826,-0.00042983,0.00023751,-0.00005357,-0.00450536,-0.0 0086327,0.00135379,-0.00014352,-0.00149023,-0.00117205,0.00890744,0.00 031779,-0.00010253,0.00132966,0.00022719,0.00013112,-0.00135770,-0.000 10173,0.00005099,-0.00043646,-0.00007853,-0.00611566,-0.02066273,0.031 70149,0.00517349,0.01914859,0.00034954,-0.00036279,0.00034605,-0.00093 115,-0.00012047,-0.00223153,0.00483001,0.00002697,0.00183107,-0.010805 08,0.00039263,-0.01891780,0.00035079,0.00043409,0.00418431,-0.00151913 ,-0.00012485,-0.00110466,-0.00010156,-0.00014333,-0.00000840,0.0001221 9,-0.00005953,0.00002051,0.01444058,0.03171872,-0.43013264,-0.00602224 ,-0.03258326,0.44994906,0.00036317,-0.00039888,0.00036881,-0.00160261, -0.00031611,-0.00014649,0.00187535,-0.00037170,-0.00258564,-0.02734086 ,-0.00294270,0.00842922,0.00229150,0.00058046,0.00317299,-0.00134530,- 0.00021580,-0.00040736,0.00011347,-0.00006859,0.00002988,0.00014128,0. 00022582,-0.00111234,-0.36559892,-0.04158750,0.14666706,0.00697075,0.0 0091546,-0.00193920,0.38341002,-0.00013713,0.00026635,0.00021403,-0.00 011670,0.00102900,-0.00023154,-0.00030469,0.00866514,0.00081815,-0.000 75913,-0.00081202,-0.00068672,0.00087189,-0.00546883,0.00007700,-0.000 12486,-0.00057638,-0.00018315,-0.00007024,0.00067264,0.00005290,0.0001 3893,0.00039052,0.00049136,-0.04165174,-0.02239347,0.02290946,-0.00137 680,-0.00178677,-0.00002987,0.04338690,0.02112137,-0.00035012,0.000072 72,0.00025882,-0.00017237,0.00006894,0.00146674,-0.00398179,0.00055953 ,-0.00422498,-0.02061640,-0.00315104,0.01701933,-0.00399393,-0.0008466 1,0.00019968,0.00151365,0.00014292,0.00005415,0.00005037,0.00007058,0. 00001323,0.00054412,0.00093452,0.00045182,0.14895971,0.02301677,-0.151 53964,0.02886344,0.00264229,-0.00352824,-0.15204128,-0.02334536,0.1403 0518,-0.00150197,-0.00031261,-0.00025481,0.00363896,0.00122329,-0.0222 8487,-0.03068836,-0.00109052,0.00286006,-0.00329423,-0.00167646,0.0176 3108,-0.00272869,-0.00047298,0.00035421,-0.00036581,-0.00001715,-0.000 32289,0.00016522,0.00002830,-0.00001089,0.00028444,-0.00005631,0.00074 527,-0.00401350,-0.00116238,0.00787803,-0.00087840,-0.00022126,0.00071 253,0.00039953,-0.00009520,0.00140609,0.03838132,-0.00112238,0.0061525 1,-0.00102271,0.00006785,0.00422859,0.00130665,-0.00113764,-0.02212641 ,0.00756575,-0.00058314,0.00227177,0.00386524,-0.00080998,0.00189150,0 .00014625,-0.00006541,-0.00011386,-0.00003588,0.00003378,-0.00032160,- 0.00000173,0.00002841,0.00009823,0.00013647,-0.00057681,-0.00094363,0. 00094336,-0.00041313,-0.00072498,0.00012580,0.00003842,0.00015534,0.00 014644,0.00353872,0.01272800,-0.00302648,0.00183423,0.00631210,-0.0016 6318,0.00303391,-0.04041843,0.00619417,0.00720359,-0.12984353,-0.00023 588,0.00256384,-0.02955310,0.00415838,0.00040058,0.00270275,-0.0005094 1,-0.00025254,-0.00096704,0.00016242,-0.00009154,-0.00009084,-0.000388 75,0.00001561,-0.00098287,0.00035334,0.00021950,0.00000967,0.00168156, 0.00014245,-0.00084747,-0.00037499,0.00001429,-0.00007374,-0.00712824, -0.01318437,0.19667341,0.00490889,-0.00025523,-0.00230920,-0.29582368, -0.02943176,0.11450329,-0.01780167,-0.00314147,0.01074174,-0.00198266, -0.00105421,-0.00316078,0.00017080,0.00008307,-0.00030309,0.00088116,- 0.00007006,-0.00146678,0.00030828,0.00000422,-0.00015393,-0.00001175,0 .00004083,0.00006660,-0.00061894,-0.00005855,0.00093714,-0.00000024,-0 .00006670,0.00008504,-0.00014059,0.00014363,-0.00020328,0.00064814,0.0 0038252,0.00108556,0.30880350,-0.00220228,0.00060746,0.00038969,-0.029 31534,-0.04703453,0.01616860,-0.00092215,0.00802431,0.00089992,-0.0011 8301,0.00978843,0.00053777,-0.00000970,-0.00038172,0.00013356,0.000044 22,0.00172236,-0.00001136,-0.00017296,0.00126893,0.00018431,0.00002255 ,-0.00037846,-0.00005599,0.00015245,-0.00071835,0.00006492,-0.00004665 ,0.00063157,0.00001239,0.00009734,-0.00136989,-0.00010154,0.00040837,- 0.00384339,-0.00014080,0.03315519,0.03035956,0.02790549,0.00316115,-0. 01161656,0.11749467,0.01472604,-0.11183049,-0.01956017,-0.00179113,0.0 1014389,-0.00200199,0.00057306,-0.00345139,-0.00001647,-0.00000595,0.0 0071750,-0.00266238,0.00021443,-0.00576632,0.00149429,0.00023981,-0.00 028564,0.00009792,-0.00002239,0.00017263,-0.00116298,-0.00021256,0.000 91151,-0.00002380,0.00001565,0.00021591,-0.00024382,-0.00007851,-0.000 16368,-0.00087322,-0.00034100,0.00040750,-0.12022110,-0.01703807,0.118 51553,-0.01998750,-0.02006229,-0.00220049,-0.00413266,-0.00354574,-0.0 0623869,0.00211506,-0.00060741,0.00062379,-0.00000607,-0.00139555,0.00 432772,-0.00228094,-0.00101142,-0.00148373,-0.01263689,-0.02010855,-0. 00882709,0.00096976,0.00035758,-0.00012107,-0.00039096,0.00192075,-0.0 0023057,-0.00115369,0.00016106,-0.00170584,-0.00007790,-0.00011032,0.0 0040312,0.00039747,0.00011862,-0.00005861,-0.00004051,0.00036641,-0.00 056949,0.00034963,0.00047612,0.00004078,0.03407377,-0.00905810,-0.0587 7375,-0.00962577,-0.00812340,-0.01065880,-0.01251210,0.00175515,-0.000 57992,0.00201068,0.00124948,-0.00024641,0.00169278,0.00026631,-0.00064 869,0.00065532,-0.01320310,-0.01528847,-0.00624507,0.00073632,0.000788 55,0.00032702,-0.00029093,0.00131950,-0.00013754,-0.00129914,-0.000049 23,-0.00128458,0.00000646,-0.00009906,0.00047311,0.00045561,0.00008812 ,-0.00013005,-0.00017832,0.00066887,-0.00140810,0.00029705,0.00087264, 0.00043567,0.04145671,0.10602981,-0.00119685,-0.01796408,-0.02211814,- 0.01117706,-0.02062786,-0.01300252,-0.00315960,-0.00091326,0.00076087, 0.00461179,0.00012732,-0.00375607,0.00183141,-0.00087477,0.00278320,-0 .00328773,0.00226925,0.00068086,-0.00003293,0.00055948,0.00042826,-0.0 0002192,0.00002428,0.00009429,-0.00150738,-0.00008957,0.00005095,0.000 15144,0.00004914,0.00025818,0.00021143,0.00002862,-0.00016343,-0.00025 018,0.00130915,-0.00167353,-0.00006269,0.00010090,0.00107450,0.0150408 1,0.03813137,0.03385788,-0.16167022,0.13175449,-0.05319503,0.00089701, -0.00127050,-0.00328923,0.00283731,0.00059482,0.00055203,-0.00178071,0 .00049372,0.00199274,-0.00242321,-0.00054318,0.00257578,-0.02103057,0. 01890323,-0.00999880,0.00102386,-0.00117970,0.00002738,-0.00050386,-0. 00143765,-0.00074372,0.00066653,-0.00001386,-0.00021513,-0.00005434,0. 00000308,0.00002457,0.00006574,-0.00002346,0.00008039,-0.00000613,0.00 025238,0.00026099,0.00030913,-0.00050415,-0.00026723,0.00280143,-0.014 07010,-0.00115054,0.17886803,0.13478169,-0.16292753,0.07243006,0.00086 110,0.00267307,0.00082549,-0.00111082,-0.00113947,0.00066807,0.0008135 9,0.00069200,0.00122422,-0.00088919,-0.00104377,-0.00128407,-0.0028898 8,0.00699605,-0.00168217,0.00028603,0.00030342,-0.00007614,-0.00010644 ,-0.00063011,-0.00004586,-0.00098833,-0.00004922,-0.00086098,-0.000039 93,-0.00000835,0.00024039,0.00020126,0.00001888,-0.00008011,0.00008453 ,-0.00012096,-0.00035065,-0.00002854,0.00045108,0.00012381,0.00198402, -0.02342314,-0.00212997,-0.13295910,0.17820802,-0.05313689,0.07018974, -0.07632904,-0.02263274,0.02167003,-0.01321857,0.00034283,-0.00034387, -0.00178795,0.00184860,0.00075589,-0.00319167,0.00283668,0.00067919,0. 00116222,0.00673510,-0.01026832,0.00655532,-0.00057210,0.00000959,0.00 024660,0.00025085,0.00091943,0.00045219,-0.00014479,-0.00007245,0.0007 5121,0.00015630,-0.00000002,-0.00003434,-0.00002828,-0.00005065,-0.000 07524,-0.00046217,-0.00095942,-0.00165490,0.00046147,-0.00114431,0.000 95510,0.00099936,-0.01238273,0.00072467,0.06334578,-0.06900211,0.08544 441\\0.00001816,-0.00003700,0.00001438,0.00001058,-0.00004168,-0.00003 513,-0.00004334,-0.00001128,0.00002351,-0.00005507,-0.00004712,0.00003 255,0.00002360,0.00008683,-0.00004231,-0.00003487,-0.00002597,0.000007 27,0.00000857,0.00003106,0.00001441,-0.00000773,0.00001091,0.00003106, 0.00005990,0.00002562,-0.00005876,-0.00003351,0.00000774,0.00003338,0. 00001893,0.00003115,0.00001521,0.00000503,-0.00001941,-0.00001243,0.00 001282,-0.00002679,-0.00000525,0.00003810,0.00004432,0.00000162,-0.000 02118,-0.00002839,-0.00001951\\\@ The archive entry for this job was punched. YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES. Job cpu time: 0 days 0 hours 24 minutes 23.1 seconds. Elapsed time: 0 days 0 hours 2 minutes 2.7 seconds. File lengths (MBytes): RWF= 119 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 14 08:31:01 2021.