Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556778/Gau-26722.inp" -scrdir="/scratch/webmo-13362/556778/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26723. 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; ---------------------------------------------------- C6H7NBr(+1) ortho-brominated arenium cation 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 5 B5 4 A4 3 D3 0 N 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 7 B8 6 A7 5 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 1 D9 0 H 2 B12 3 A11 4 D10 0 Br 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.49014 B2 1.34937 B3 1.44119 B4 1.37214 B5 1.41688 B6 1.31939 B7 1.01508 B8 1.01628 B9 1.08577 B10 1.08679 B11 1.08451 B12 1.08499 B13 1.99097 B14 1.09669 A1 121.48554 A2 119.883 A3 123.22071 A4 119.73026 A5 121.84888 A6 121.37713 A7 121.02471 A8 120.80118 A9 118.30677 A10 120.96791 A11 122.23019 A12 108.78203 A13 109.50847 D1 -1.07822 D2 -0.83524 D3 -0.73956 D4 -178.26804 D5 0.82481 D6 172.21346 D7 -178.59653 D8 179.96098 D9 178.76463 D10 -179.36648 D11 127.79891 D12 -119.32299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4901 estimate D2E/DX2 ! ! R2 R(1,6) 1.5106 estimate D2E/DX2 ! ! R3 R(1,14) 1.991 estimate D2E/DX2 ! ! R4 R(1,15) 1.0967 estimate D2E/DX2 ! ! R5 R(2,3) 1.3494 estimate D2E/DX2 ! ! R6 R(2,13) 1.085 estimate D2E/DX2 ! ! R7 R(3,4) 1.4412 estimate D2E/DX2 ! ! R8 R(3,12) 1.0845 estimate D2E/DX2 ! ! R9 R(4,5) 1.3721 estimate D2E/DX2 ! ! R10 R(4,11) 1.0868 estimate D2E/DX2 ! ! R11 R(5,6) 1.4169 estimate D2E/DX2 ! ! R12 R(5,10) 1.0858 estimate D2E/DX2 ! ! R13 R(6,7) 1.3194 estimate D2E/DX2 ! ! R14 R(7,8) 1.0151 estimate D2E/DX2 ! ! R15 R(7,9) 1.0163 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.9343 estimate D2E/DX2 ! ! A2 A(2,1,14) 108.782 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.5085 estimate D2E/DX2 ! ! A4 A(6,1,14) 109.3096 estimate D2E/DX2 ! ! A5 A(6,1,15) 108.7696 estimate D2E/DX2 ! ! A6 A(14,1,15) 103.8523 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.4855 estimate D2E/DX2 ! ! A8 A(1,2,13) 116.2637 estimate D2E/DX2 ! ! A9 A(3,2,13) 122.2302 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.883 estimate D2E/DX2 ! ! A11 A(2,3,12) 120.9679 estimate D2E/DX2 ! ! A12 A(4,3,12) 119.1489 estimate D2E/DX2 ! ! A13 A(3,4,5) 123.2207 estimate D2E/DX2 ! ! A14 A(3,4,11) 118.3068 estimate D2E/DX2 ! ! A15 A(5,4,11) 118.4679 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.7303 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.8012 estimate D2E/DX2 ! ! A18 A(6,5,10) 119.4342 estimate D2E/DX2 ! ! A19 A(1,6,5) 119.5289 estimate D2E/DX2 ! ! A20 A(1,6,7) 118.583 estimate D2E/DX2 ! ! A21 A(5,6,7) 121.8489 estimate D2E/DX2 ! ! A22 A(6,7,8) 121.3771 estimate D2E/DX2 ! ! A23 A(6,7,9) 121.0247 estimate D2E/DX2 ! ! A24 A(8,7,9) 117.0662 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 4.1731 estimate D2E/DX2 ! ! D2 D(6,1,2,13) -177.4416 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 127.7989 estimate D2E/DX2 ! ! D4 D(14,1,2,13) -53.8157 estimate D2E/DX2 ! ! D5 D(15,1,2,3) -119.323 estimate D2E/DX2 ! ! D6 D(15,1,2,13) 59.0624 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -5.6161 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 176.6188 estimate D2E/DX2 ! ! D9 D(14,1,6,5) -128.9667 estimate D2E/DX2 ! ! D10 D(14,1,6,7) 53.2682 estimate D2E/DX2 ! ! D11 D(15,1,6,5) 118.2646 estimate D2E/DX2 ! ! D12 D(15,1,6,7) -59.5005 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -1.0782 estimate D2E/DX2 ! ! D14 D(1,2,3,12) 178.7646 estimate D2E/DX2 ! ! D15 D(13,2,3,4) -179.3665 estimate D2E/DX2 ! ! D16 D(13,2,3,12) 0.4764 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -0.8352 estimate D2E/DX2 ! ! D18 D(2,3,4,11) 179.961 estimate D2E/DX2 ! ! D19 D(12,3,4,5) 179.319 estimate D2E/DX2 ! ! D20 D(12,3,4,11) 0.1153 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.7396 estimate D2E/DX2 ! ! D22 D(3,4,5,10) -178.5965 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 178.463 estimate D2E/DX2 ! ! D24 D(11,4,5,10) 0.606 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 4.0424 estimate D2E/DX2 ! ! D26 D(4,5,6,7) -178.268 estimate D2E/DX2 ! ! D27 D(10,5,6,1) -178.0712 estimate D2E/DX2 ! ! D28 D(10,5,6,7) -0.3816 estimate D2E/DX2 ! ! D29 D(1,6,7,8) 178.5355 estimate D2E/DX2 ! ! D30 D(1,6,7,9) -10.0759 estimate D2E/DX2 ! ! D31 D(5,6,7,8) 0.8248 estimate D2E/DX2 ! ! D32 D(5,6,7,9) 172.2135 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 1.490139 3 6 0 1.150706 0.000000 2.194893 4 6 0 2.415550 -0.023514 1.504502 5 6 0 2.525118 -0.063270 0.137325 6 6 0 1.354844 -0.098853 -0.660631 7 7 0 1.411562 -0.171505 -1.976800 8 1 0 2.299917 -0.217086 -2.465818 9 1 0 0.571207 -0.314153 -2.530218 10 1 0 3.498808 -0.102704 -0.341490 11 1 0 3.326383 -0.022300 2.097380 12 1 0 1.141021 0.020049 3.279171 13 1 0 -0.972594 0.027416 1.970249 14 35 0 -1.155271 -1.489425 -0.641030 15 1 0 -0.506253 0.901284 -0.366236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490139 0.000000 3 C 2.478241 1.349372 0.000000 4 C 2.845867 2.415707 1.441188 0.000000 5 C 2.529641 2.865367 2.475196 1.372136 0.000000 6 C 1.510565 2.543852 2.864518 2.412172 1.416878 7 N 2.435089 3.747210 4.183358 3.626204 2.391913 8 H 3.378906 4.581085 4.805209 3.976717 2.617390 9 H 2.612848 4.072866 4.770869 4.445789 3.316098 10 H 3.516934 3.950578 3.457943 2.141823 1.085768 11 H 3.932471 3.381429 2.177975 1.086795 2.117904 12 H 3.472074 2.122020 1.084507 2.185354 3.434219 13 H 2.197401 1.084987 2.135327 3.420385 3.949914 14 Br 1.990969 2.845157 3.946946 4.416217 4.023061 15 H 1.096692 2.124790 3.180756 3.590521 3.220737 6 7 8 9 10 6 C 0.000000 7 N 1.319392 0.000000 8 H 2.041039 1.015082 0.000000 9 H 2.038578 1.016276 1.732631 0.000000 10 H 2.167590 2.652465 2.441965 3.661433 0.000000 11 H 3.391084 4.504192 4.681276 5.393593 2.446279 12 H 3.947392 5.266414 5.865507 5.846827 4.322432 13 H 3.514889 4.615513 5.517953 4.770136 5.035326 14 Br 2.869626 3.179595 4.109382 2.816207 4.865509 15 H 2.133219 2.724482 3.678802 2.705739 4.129057 11 12 13 14 15 11 H 0.000000 12 H 2.484800 0.000000 13 H 4.301144 2.486102 0.000000 14 Br 5.453125 4.787426 3.025385 0.000000 15 H 4.648818 4.096228 2.537771 2.492434 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.051614 -0.159605 0.678338 2 6 0 0.729025 -1.473312 0.489125 3 6 0 1.978771 -1.555968 -0.012977 4 6 0 2.677642 -0.356656 -0.400601 5 6 0 2.129691 0.897534 -0.303057 6 6 0 0.808408 1.051046 0.184988 7 7 0 0.228606 2.233539 0.264583 8 1 0 0.706662 3.077749 -0.034020 9 1 0 -0.755261 2.319432 0.504260 10 1 0 2.683614 1.773067 -0.627869 11 1 0 3.683252 -0.452895 -0.801362 12 1 0 2.471387 -2.515190 -0.128641 13 1 0 0.172062 -2.350200 0.802265 14 35 0 -1.732217 -0.225307 -0.203472 15 1 0 -0.185265 -0.019226 1.739901 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4691707 1.0415354 0.7797182 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 560.0255628122 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 0.051614 -0.159605 0.678338 2 C 2 1.9255 1.100 0.729025 -1.473312 0.489125 3 C 3 1.9255 1.100 1.978771 -1.555968 -0.012977 4 C 4 1.9255 1.100 2.677642 -0.356656 -0.400601 5 C 5 1.9255 1.100 2.129691 0.897534 -0.303057 6 C 6 1.9255 1.100 0.808408 1.051046 0.184988 7 N 7 1.8300 1.100 0.228606 2.233539 0.264583 8 H 8 1.4430 1.100 0.706662 3.077749 -0.034020 9 H 9 1.4430 1.100 -0.755261 2.319432 0.504260 10 H 10 1.4430 1.100 2.683614 1.773067 -0.627869 11 H 11 1.4430 1.100 3.683252 -0.452895 -0.801362 12 H 12 1.4430 1.100 2.471387 -2.515190 -0.128641 13 H 13 1.4430 1.100 0.172062 -2.350200 0.802265 14 Br 14 2.0945 1.100 -1.732217 -0.225307 -0.203472 15 H 15 1.4430 1.100 -0.185265 -0.019226 1.739901 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 6.87D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 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= 5762988. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1367. Iteration 1 A*A^-1 deviation from orthogonality is 1.47D-15 for 1381 1236. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1367. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-14 for 1360 1205. Error on total polarization charges = 0.00630 SCF Done: E(RB3LYP) = -2859.12464097 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0066 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.94129 -61.90312 -56.42412 -56.41976 -56.41953 Alpha occ. eigenvalues -- -14.43458 -10.33073 -10.30238 -10.26289 -10.25071 Alpha occ. eigenvalues -- -10.24106 -10.23421 -8.61394 -6.56884 -6.55453 Alpha occ. eigenvalues -- -6.55397 -2.68418 -2.68037 -2.67990 -2.66850 Alpha occ. eigenvalues -- -2.66850 -1.01225 -0.89943 -0.83942 -0.79202 Alpha occ. eigenvalues -- -0.75639 -0.67357 -0.66395 -0.58840 -0.58454 Alpha occ. eigenvalues -- -0.54080 -0.49904 -0.48848 -0.48123 -0.45681 Alpha occ. eigenvalues -- -0.41582 -0.40407 -0.39277 -0.36458 -0.31408 Alpha occ. eigenvalues -- -0.30947 -0.27744 Alpha virt. eigenvalues -- -0.14169 -0.03638 -0.02943 0.05660 0.06401 Alpha virt. eigenvalues -- 0.08224 0.09742 0.13080 0.13826 0.14824 Alpha virt. eigenvalues -- 0.15777 0.18716 0.21148 0.23926 0.26841 Alpha virt. eigenvalues -- 0.28991 0.31035 0.36813 0.39427 0.41125 Alpha virt. eigenvalues -- 0.43265 0.44781 0.44952 0.46705 0.47821 Alpha virt. eigenvalues -- 0.48312 0.49623 0.52606 0.52936 0.53953 Alpha virt. eigenvalues -- 0.54905 0.56337 0.58617 0.59347 0.60146 Alpha virt. eigenvalues -- 0.61036 0.64274 0.68663 0.69499 0.75702 Alpha virt. eigenvalues -- 0.78154 0.79945 0.81614 0.82120 0.82861 Alpha virt. eigenvalues -- 0.84291 0.86105 0.88352 0.90987 0.92877 Alpha virt. eigenvalues -- 0.94025 0.94912 0.99376 1.02548 1.06323 Alpha virt. eigenvalues -- 1.11983 1.18246 1.22187 1.28871 1.29777 Alpha virt. eigenvalues -- 1.34618 1.40691 1.42546 1.43978 1.46366 Alpha virt. eigenvalues -- 1.51199 1.56971 1.63690 1.67325 1.68538 Alpha virt. eigenvalues -- 1.75551 1.80292 1.83905 1.89524 1.90842 Alpha virt. eigenvalues -- 1.92600 1.94797 1.97770 2.05326 2.08486 Alpha virt. eigenvalues -- 2.14026 2.15574 2.18521 2.19310 2.27111 Alpha virt. eigenvalues -- 2.29031 2.40678 2.41247 2.49979 2.54200 Alpha virt. eigenvalues -- 2.54749 2.59685 2.61836 2.68567 2.77677 Alpha virt. eigenvalues -- 2.80834 3.03098 3.24140 3.78064 4.02246 Alpha virt. eigenvalues -- 4.07659 4.11840 4.29003 4.32925 4.63392 Alpha virt. eigenvalues -- 8.60876 73.35010 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.235026 0.326991 -0.030522 -0.039001 -0.036225 0.319618 2 C 0.326991 4.942833 0.611179 -0.014568 -0.036378 -0.016756 3 C -0.030522 0.611179 4.820027 0.449951 -0.045303 -0.024038 4 C -0.039001 -0.014568 0.449951 4.844008 0.553932 0.005598 5 C -0.036225 -0.036378 -0.045303 0.553932 4.935804 0.480085 6 C 0.319618 -0.016756 -0.024038 0.005598 0.480085 4.572731 7 N -0.067322 0.004640 0.000395 0.004089 -0.058239 0.382256 8 H 0.004005 -0.000080 0.000011 0.000073 -0.004213 -0.020781 9 H -0.006966 0.000328 -0.000036 -0.000085 0.003818 -0.025173 10 H 0.004452 -0.000287 0.004209 -0.030769 0.367119 -0.042760 11 H 0.000261 0.004846 -0.036082 0.362658 -0.034694 0.004292 12 H 0.005239 -0.039453 0.371629 -0.038227 0.004779 -0.000083 13 H -0.042946 0.366550 -0.026078 0.004040 0.000371 0.003218 14 Br 0.252709 -0.045192 0.002694 -0.000915 0.005292 -0.044715 15 H 0.355495 -0.030199 0.000495 0.000028 0.002100 -0.028217 7 8 9 10 11 12 1 C -0.067322 0.004005 -0.006966 0.004452 0.000261 0.005239 2 C 0.004640 -0.000080 0.000328 -0.000287 0.004846 -0.039453 3 C 0.000395 0.000011 -0.000036 0.004209 -0.036082 0.371629 4 C 0.004089 0.000073 -0.000085 -0.030769 0.362658 -0.038227 5 C -0.058239 -0.004213 0.003818 0.367119 -0.034694 0.004779 6 C 0.382256 -0.020781 -0.025173 -0.042760 0.004292 -0.000083 7 N 6.834727 0.311245 0.306758 -0.005997 -0.000114 0.000002 8 H 0.311245 0.301373 -0.016601 0.003942 -0.000008 -0.000000 9 H 0.306758 -0.016601 0.306455 -0.000119 0.000003 -0.000000 10 H -0.005997 0.003942 -0.000119 0.492336 -0.005180 -0.000085 11 H -0.000114 -0.000008 0.000003 -0.005180 0.488945 -0.004435 12 H 0.000002 -0.000000 -0.000000 -0.000085 -0.004435 0.503904 13 H -0.000075 0.000002 -0.000002 0.000008 -0.000123 -0.004904 14 Br -0.014450 0.000091 0.015921 -0.000077 -0.000001 -0.000141 15 H -0.005627 -0.000139 0.000654 -0.000100 0.000008 -0.000123 13 14 15 1 C -0.042946 0.252709 0.355495 2 C 0.366550 -0.045192 -0.030199 3 C -0.026078 0.002694 0.000495 4 C 0.004040 -0.000915 0.000028 5 C 0.000371 0.005292 0.002100 6 C 0.003218 -0.044715 -0.028217 7 N -0.000075 -0.014450 -0.005627 8 H 0.000002 0.000091 -0.000139 9 H -0.000002 0.015921 0.000654 10 H 0.000008 -0.000077 -0.000100 11 H -0.000123 -0.000001 0.000008 12 H -0.004904 -0.000141 -0.000123 13 H 0.482549 -0.000087 -0.001672 14 Br -0.000087 34.897081 -0.032794 15 H -0.001672 -0.032794 0.444358 Mulliken charges: 1 1 C -0.280812 2 C -0.074454 3 C -0.098532 4 C -0.100812 5 C -0.138249 6 C 0.434725 7 N -0.692288 8 H 0.421080 9 H 0.415046 10 H 0.213306 11 H 0.219625 12 H 0.201900 13 H 0.219149 14 Br -0.035416 15 H 0.295731 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014919 2 C 0.144695 3 C 0.103368 4 C 0.118813 5 C 0.075058 6 C 0.434725 7 N 0.143839 14 Br -0.035416 Electronic spatial extent (au): = 1359.3927 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1512 Y= 4.1074 Z= 1.4126 Tot= 6.7380 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1798 YY= -33.5438 ZZ= -55.5325 XY= -1.0486 XZ= -3.7855 YZ= -0.5649 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9056 YY= 9.5416 ZZ= -12.4471 XY= -1.0486 XZ= -3.7855 YZ= -0.5649 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.3292 YYY= 39.5219 ZZZ= -0.2425 XYY= -0.0586 XXY= -0.7305 XXZ= -17.1662 XZZ= -19.3652 YZZ= 0.0231 YYZ= 0.2873 XYZ= -2.3958 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -801.8115 YYYY= -315.4118 ZZZZ= -105.9882 XXXY= -3.4167 XXXZ= -23.5334 YYYX= 16.9090 YYYZ= -5.0420 ZZZX= 7.0831 ZZZY= 2.3889 XXYY= -203.8762 XXZZ= -180.1395 YYZZ= -106.6316 XXYZ= 3.5798 YYXZ= -9.1585 ZZXY= 5.0269 N-N= 5.600255628122D+02 E-N=-7.903892912971D+03 KE= 2.840466942709D+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 0.000444016 0.002074303 0.001197725 2 6 0.000376664 -0.000966144 0.001314134 3 6 -0.002515426 0.000042325 -0.001058473 4 6 0.002133018 -0.000081440 -0.003414547 5 6 0.002371250 0.000418150 0.004684264 6 6 -0.001123882 -0.000249919 -0.008175280 7 7 -0.000724596 -0.001031640 0.006697116 8 1 0.000039249 0.000136589 0.000260111 9 1 0.000761098 0.001341334 -0.000435721 10 1 -0.000984975 0.000096810 -0.000044847 11 1 -0.000558688 -0.000061699 -0.000452395 12 1 -0.000015665 0.000220364 -0.000415381 13 1 0.000524861 0.000218824 -0.000257868 14 35 -0.001015227 -0.001126029 0.000085342 15 1 0.000288303 -0.001031828 0.000015819 ------------------------------------------------------------------- Cartesian Forces: Max 0.008175280 RMS 0.002016414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006528877 RMS 0.001086833 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 --- 0.00869 0.01473 0.01670 0.01807 0.01949 Eigenvalues --- 0.02084 0.02181 0.02326 0.02758 0.02825 Eigenvalues --- 0.05007 0.06886 0.11129 0.14441 0.15989 Eigenvalues --- 0.15991 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.17399 0.22000 0.22242 0.23806 0.24977 Eigenvalues --- 0.30681 0.32707 0.34051 0.35186 0.35306 Eigenvalues --- 0.35398 0.35455 0.38432 0.41687 0.44938 Eigenvalues --- 0.45132 0.49051 0.53671 0.62083 RFO step: Lambda=-3.16016364D-04 EMin= 8.68606162D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01716959 RMS(Int)= 0.00022324 Iteration 2 RMS(Cart)= 0.00023507 RMS(Int)= 0.00004687 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81595 -0.00055 0.00000 -0.00148 -0.00148 2.81447 R2 2.85455 0.00079 0.00000 0.00291 0.00291 2.85746 R3 3.76239 0.00139 0.00000 0.00962 0.00962 3.77201 R4 2.07245 -0.00097 0.00000 -0.00285 -0.00285 2.06959 R5 2.54994 -0.00183 0.00000 -0.00345 -0.00345 2.54650 R6 2.05033 -0.00058 0.00000 -0.00163 -0.00163 2.04870 R7 2.72345 0.00127 0.00000 0.00288 0.00289 2.72634 R8 2.04942 -0.00041 0.00000 -0.00116 -0.00116 2.04826 R9 2.59296 -0.00374 0.00000 -0.00751 -0.00751 2.58545 R10 2.05374 -0.00072 0.00000 -0.00203 -0.00203 2.05171 R11 2.67751 0.00182 0.00000 0.00441 0.00441 2.68192 R12 2.05180 -0.00087 0.00000 -0.00246 -0.00246 2.04935 R13 2.49329 -0.00653 0.00000 -0.01051 -0.01051 2.48278 R14 1.91823 -0.00009 0.00000 -0.00020 -0.00020 1.91803 R15 1.92048 -0.00059 0.00000 -0.00131 -0.00131 1.91918 A1 2.02344 -0.00019 0.00000 0.00017 0.00016 2.02360 A2 1.89860 -0.00072 0.00000 -0.00538 -0.00537 1.89324 A3 1.91128 0.00025 0.00000 0.00244 0.00244 1.91373 A4 1.90781 0.00081 0.00000 0.00383 0.00384 1.91165 A5 1.89839 -0.00006 0.00000 -0.00031 -0.00031 1.89808 A6 1.81256 -0.00006 0.00000 -0.00085 -0.00085 1.81171 A7 2.12032 -0.00034 0.00000 -0.00145 -0.00147 2.11885 A8 2.02918 0.00015 0.00000 0.00054 0.00053 2.02972 A9 2.13332 0.00018 0.00000 0.00071 0.00070 2.13402 A10 2.09235 0.00090 0.00000 0.00333 0.00332 2.09567 A11 2.11129 -0.00049 0.00000 -0.00189 -0.00188 2.10940 A12 2.07954 -0.00041 0.00000 -0.00144 -0.00144 2.07810 A13 2.15061 -0.00009 0.00000 -0.00109 -0.00110 2.14951 A14 2.06484 0.00011 0.00000 0.00098 0.00098 2.06582 A15 2.06765 -0.00002 0.00000 0.00017 0.00017 2.06782 A16 2.08969 0.00006 0.00000 0.00059 0.00057 2.09026 A17 2.10838 0.00044 0.00000 0.00283 0.00282 2.11120 A18 2.08452 -0.00051 0.00000 -0.00317 -0.00317 2.08135 A19 2.08617 -0.00035 0.00000 -0.00061 -0.00063 2.08554 A20 2.06966 0.00158 0.00000 0.00582 0.00581 2.07547 A21 2.12666 -0.00124 0.00000 -0.00556 -0.00557 2.12109 A22 2.11843 -0.00081 0.00000 -0.00369 -0.00391 2.11452 A23 2.11228 0.00126 0.00000 0.00921 0.00899 2.12127 A24 2.04319 -0.00031 0.00000 -0.00056 -0.00079 2.04240 D1 0.07283 0.00002 0.00000 -0.00510 -0.00510 0.06773 D2 -3.09694 -0.00021 0.00000 -0.01315 -0.01315 -3.11009 D3 2.23051 0.00038 0.00000 -0.00423 -0.00422 2.22629 D4 -0.93926 0.00014 0.00000 -0.01227 -0.01227 -0.95153 D5 -2.08258 0.00004 0.00000 -0.00681 -0.00680 -2.08938 D6 1.03083 -0.00019 0.00000 -0.01485 -0.01485 1.01598 D7 -0.09802 0.00002 0.00000 0.01244 0.01243 -0.08559 D8 3.08258 0.00017 0.00000 0.02248 0.02251 3.10509 D9 -2.25089 0.00047 0.00000 0.01638 0.01637 -2.23453 D10 0.92971 0.00062 0.00000 0.02642 0.02644 0.95615 D11 2.06411 0.00016 0.00000 0.01557 0.01556 2.07966 D12 -1.03848 0.00031 0.00000 0.02561 0.02563 -1.01285 D13 -0.01882 -0.00007 0.00000 -0.00525 -0.00525 -0.02407 D14 3.12003 -0.00019 0.00000 -0.00726 -0.00726 3.11277 D15 -3.13054 0.00018 0.00000 0.00329 0.00328 -3.12725 D16 0.00831 0.00006 0.00000 0.00128 0.00128 0.00959 D17 -0.01458 0.00006 0.00000 0.00917 0.00918 -0.00540 D18 3.14091 0.00001 0.00000 0.00380 0.00381 -3.13847 D19 3.12971 0.00018 0.00000 0.01115 0.01115 3.14086 D20 0.00201 0.00013 0.00000 0.00577 0.00578 0.00779 D21 -0.01291 -0.00004 0.00000 -0.00155 -0.00153 -0.01444 D22 -3.11710 -0.00007 0.00000 -0.00920 -0.00919 -3.12629 D23 3.11477 0.00001 0.00000 0.00384 0.00385 3.11862 D24 0.01058 -0.00002 0.00000 -0.00381 -0.00381 0.00677 D25 0.07055 -0.00001 0.00000 -0.00935 -0.00935 0.06121 D26 -3.11136 -0.00010 0.00000 -0.01947 -0.01943 -3.13079 D27 -3.10793 0.00004 0.00000 -0.00168 -0.00169 -3.10962 D28 -0.00666 -0.00005 0.00000 -0.01179 -0.01177 -0.01843 D29 3.11603 -0.00016 0.00000 -0.00793 -0.00794 3.10809 D30 -0.17586 0.00098 0.00000 0.03194 0.03195 -0.14391 D31 0.01440 -0.00003 0.00000 0.00223 0.00222 0.01662 D32 3.00569 0.00111 0.00000 0.04211 0.04212 3.04781 Item Value Threshold Converged? Maximum Force 0.006529 0.000450 NO RMS Force 0.001087 0.000300 NO Maximum Displacement 0.084416 0.001800 NO RMS Displacement 0.017186 0.001200 NO Predicted change in Energy=-1.593878D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003398 -0.010755 0.000883 2 6 0 -0.001300 0.000957 1.490190 3 6 0 1.149872 0.005896 2.190664 4 6 0 2.416273 -0.030213 1.500481 5 6 0 2.524577 -0.076575 0.137402 6 6 0 1.352227 -0.108670 -0.661803 7 7 0 1.415817 -0.165527 -1.972861 8 1 0 2.308666 -0.202685 -2.454131 9 1 0 0.580612 -0.269482 -2.541226 10 1 0 3.495451 -0.116916 -0.344103 11 1 0 3.326477 -0.028216 2.092351 12 1 0 1.141371 0.041234 3.273948 13 1 0 -0.971919 0.040429 1.971510 14 35 0 -1.159028 -1.515923 -0.618186 15 1 0 -0.514697 0.882384 -0.373684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489355 0.000000 3 C 2.474965 1.347548 0.000000 4 C 2.846750 2.417796 1.442715 0.000000 5 C 2.532514 2.866375 2.472347 1.368161 0.000000 6 C 1.512104 2.544627 2.861929 2.411187 1.419212 7 N 2.435937 3.745485 4.175530 3.617088 2.385471 8 H 3.377806 4.575487 4.791704 3.959834 2.603568 9 H 2.621131 4.082166 4.773958 4.445481 3.315307 10 H 3.517418 3.950417 3.455700 2.138839 1.084468 11 H 3.932253 3.381945 2.179091 1.085719 2.113577 12 H 3.467875 2.118752 1.083894 2.185329 3.430023 13 H 2.196366 1.084125 2.133358 3.421506 3.950079 14 Br 1.996060 2.843679 3.941648 4.413487 4.026361 15 H 1.095182 2.124739 3.180393 3.596653 3.227692 6 7 8 9 10 6 C 0.000000 7 N 1.313830 0.000000 8 H 2.033729 1.014978 0.000000 9 H 2.038009 1.015585 1.731536 0.000000 10 H 2.166659 2.641987 2.422403 3.653343 0.000000 11 H 3.389617 4.493932 4.662283 5.391477 2.443917 12 H 3.944245 5.258048 5.850894 5.850405 4.319374 13 H 3.515426 4.615383 5.514312 4.782383 5.034304 14 Br 2.879004 3.207575 4.137655 2.877159 4.867907 15 H 2.133215 2.717051 3.671105 2.687887 4.132888 11 12 13 14 15 11 H 0.000000 12 H 2.485092 0.000000 13 H 4.300642 2.482406 0.000000 14 Br 5.447939 4.781765 3.027172 0.000000 15 H 4.654583 4.093326 2.533353 2.495360 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.049311 -0.151932 0.681415 2 6 0 0.714100 -1.472550 0.501967 3 6 0 1.959889 -1.568680 -0.002665 4 6 0 2.668515 -0.379926 -0.410268 5 6 0 2.135897 0.877005 -0.319124 6 6 0 0.818886 1.049546 0.180750 7 7 0 0.268980 2.239269 0.271913 8 1 0 0.766467 3.071965 -0.026928 9 1 0 -0.699821 2.356587 0.553115 10 1 0 2.695379 1.745340 -0.649342 11 1 0 3.669617 -0.489802 -0.815865 12 1 0 2.445550 -2.532282 -0.104797 13 1 0 0.154411 -2.340655 0.831314 14 35 0 -1.737258 -0.217313 -0.206364 15 1 0 -0.190009 -0.000861 1.739398 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4566317 1.0395488 0.7789880 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 559.4776610913 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 0.049311 -0.151932 0.681415 2 C 2 1.9255 1.100 0.714100 -1.472550 0.501967 3 C 3 1.9255 1.100 1.959889 -1.568680 -0.002665 4 C 4 1.9255 1.100 2.668515 -0.379926 -0.410268 5 C 5 1.9255 1.100 2.135897 0.877005 -0.319124 6 C 6 1.9255 1.100 0.818886 1.049546 0.180750 7 N 7 1.8300 1.100 0.268980 2.239269 0.271913 8 H 8 1.4430 1.100 0.766467 3.071965 -0.026928 9 H 9 1.4430 1.100 -0.699821 2.356587 0.553115 10 H 10 1.4430 1.100 2.695379 1.745340 -0.649342 11 H 11 1.4430 1.100 3.669617 -0.489802 -0.815865 12 H 12 1.4430 1.100 2.445550 -2.532282 -0.104797 13 H 13 1.4430 1.100 0.154411 -2.340655 0.831314 14 Br 14 2.0945 1.100 -1.737258 -0.217313 -0.206364 15 H 15 1.4430 1.100 -0.190009 -0.000861 1.739398 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 6.86D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556778/Gau-26723.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.001585 -0.000374 0.004541 Ang= 0.55 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= 5754675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 403. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1385 1129. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 403. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-14 for 1359 1204. Error on total polarization charges = 0.00630 SCF Done: E(RB3LYP) = -2859.12482374 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0066 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 0.000406965 0.000811275 0.000411429 2 6 0.000294531 -0.000169080 0.000201650 3 6 -0.000908057 -0.000181757 -0.000035028 4 6 0.000846535 0.000094914 -0.001053012 5 6 0.000964656 -0.000348286 0.002041252 6 6 -0.001253115 0.000882525 -0.002337240 7 7 -0.000584458 -0.001012423 0.001927758 8 1 0.000035201 0.000073733 -0.000266867 9 1 0.000113588 0.000535828 -0.000391818 10 1 -0.000044201 -0.000051649 -0.000286845 11 1 -0.000061690 0.000046998 0.000140439 12 1 0.000092665 0.000004745 0.000085608 13 1 -0.000010684 0.000004520 -0.000028793 14 35 0.000375499 -0.000163479 -0.000198304 15 1 -0.000267435 -0.000527863 -0.000210230 ------------------------------------------------------------------- Cartesian Forces: Max 0.002337240 RMS 0.000718300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001457076 RMS 0.000337341 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.83D-04 DEPred=-1.59D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.76D-02 DXNew= 5.0454D-01 2.6293D-01 Trust test= 1.15D+00 RLast= 8.76D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00749 0.01500 0.01748 0.01820 0.01940 Eigenvalues --- 0.02082 0.02193 0.02280 0.02377 0.02773 Eigenvalues --- 0.05043 0.06892 0.11130 0.14479 0.15496 Eigenvalues --- 0.15985 0.15995 0.16000 0.16000 0.16100 Eigenvalues --- 0.18563 0.21927 0.22265 0.23803 0.25914 Eigenvalues --- 0.31291 0.32739 0.33937 0.35206 0.35369 Eigenvalues --- 0.35417 0.35645 0.38170 0.40034 0.44998 Eigenvalues --- 0.45145 0.48512 0.53847 0.60511 RFO step: Lambda=-1.15528988D-04 EMin= 7.49499726D-03 Quartic linear search produced a step of 0.34021. Iteration 1 RMS(Cart)= 0.01748297 RMS(Int)= 0.00021239 Iteration 2 RMS(Cart)= 0.00020193 RMS(Int)= 0.00006539 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81447 -0.00000 -0.00050 -0.00001 -0.00051 2.81396 R2 2.85746 -0.00057 0.00099 -0.00231 -0.00133 2.85613 R3 3.77201 -0.00004 0.00327 -0.00040 0.00287 3.77488 R4 2.06959 -0.00022 -0.00097 -0.00084 -0.00181 2.06779 R5 2.54650 -0.00023 -0.00117 -0.00059 -0.00176 2.54474 R6 2.04870 -0.00000 -0.00055 0.00001 -0.00054 2.04816 R7 2.72634 0.00068 0.00098 0.00217 0.00316 2.72950 R8 2.04826 0.00008 -0.00039 0.00033 -0.00006 2.04820 R9 2.58545 -0.00069 -0.00256 -0.00175 -0.00431 2.58114 R10 2.05171 0.00002 -0.00069 0.00011 -0.00058 2.05113 R11 2.68192 0.00146 0.00150 0.00459 0.00608 2.68800 R12 2.04935 0.00009 -0.00084 0.00036 -0.00048 2.04887 R13 2.48278 -0.00127 -0.00358 -0.00261 -0.00619 2.47659 R14 1.91803 0.00016 -0.00007 0.00048 0.00042 1.91845 R15 1.91918 0.00007 -0.00044 0.00021 -0.00024 1.91894 A1 2.02360 0.00014 0.00006 0.00091 0.00089 2.02449 A2 1.89324 0.00031 -0.00183 -0.00078 -0.00261 1.89063 A3 1.91373 0.00018 0.00083 0.00608 0.00691 1.92064 A4 1.91165 -0.00072 0.00131 -0.00855 -0.00723 1.90442 A5 1.89808 0.00010 -0.00011 0.00405 0.00393 1.90200 A6 1.81171 -0.00004 -0.00029 -0.00212 -0.00240 1.80931 A7 2.11885 0.00003 -0.00050 0.00023 -0.00030 2.11856 A8 2.02972 -0.00006 0.00018 -0.00046 -0.00027 2.02945 A9 2.13402 0.00004 0.00024 0.00032 0.00057 2.13459 A10 2.09567 0.00013 0.00113 0.00065 0.00176 2.09743 A11 2.10940 0.00002 -0.00064 0.00038 -0.00025 2.10915 A12 2.07810 -0.00015 -0.00049 -0.00102 -0.00150 2.07660 A13 2.14951 -0.00017 -0.00037 -0.00096 -0.00136 2.14815 A14 2.06582 -0.00008 0.00033 -0.00093 -0.00058 2.06524 A15 2.06782 0.00025 0.00006 0.00188 0.00195 2.06978 A16 2.09026 0.00001 0.00020 0.00050 0.00064 2.09090 A17 2.11120 0.00027 0.00096 0.00213 0.00310 2.11429 A18 2.08135 -0.00028 -0.00108 -0.00249 -0.00356 2.07779 A19 2.08554 -0.00014 -0.00021 0.00006 -0.00025 2.08529 A20 2.07547 -0.00018 0.00198 -0.00101 0.00095 2.07642 A21 2.12109 0.00033 -0.00189 0.00181 -0.00010 2.12100 A22 2.11452 0.00003 -0.00133 0.00089 -0.00074 2.11378 A23 2.12127 0.00040 0.00306 0.00399 0.00675 2.12801 A24 2.04240 -0.00037 -0.00027 -0.00244 -0.00301 2.03940 D1 0.06773 0.00017 -0.00174 -0.01090 -0.01264 0.05509 D2 -3.11009 0.00020 -0.00447 -0.00805 -0.01253 -3.12262 D3 2.22629 -0.00044 -0.00144 -0.02223 -0.02367 2.20261 D4 -0.95153 -0.00040 -0.00417 -0.01938 -0.02356 -0.97509 D5 -2.08938 -0.00022 -0.00232 -0.02202 -0.02436 -2.11374 D6 1.01598 -0.00019 -0.00505 -0.01918 -0.02424 0.99174 D7 -0.08559 0.00000 0.00423 0.02122 0.02544 -0.06015 D8 3.10509 -0.00023 0.00766 0.00151 0.00916 3.11425 D9 -2.23453 0.00007 0.00557 0.02854 0.03410 -2.20043 D10 0.95615 -0.00016 0.00900 0.00883 0.01782 0.97396 D11 2.07966 0.00044 0.00529 0.03333 0.03861 2.11827 D12 -1.01285 0.00020 0.00872 0.01361 0.02233 -0.99052 D13 -0.02407 -0.00016 -0.00179 -0.00136 -0.00317 -0.02724 D14 3.11277 -0.00006 -0.00247 0.00088 -0.00160 3.11117 D15 -3.12725 -0.00019 0.00112 -0.00437 -0.00327 -3.13052 D16 0.00959 -0.00009 0.00043 -0.00213 -0.00170 0.00789 D17 -0.00540 -0.00001 0.00312 0.00427 0.00739 0.00199 D18 -3.13847 0.00009 0.00130 0.00513 0.00642 -3.13204 D19 3.14086 -0.00010 0.00379 0.00207 0.00585 -3.13648 D20 0.00779 -0.00001 0.00197 0.00292 0.00488 0.01267 D21 -0.01444 0.00017 -0.00052 0.00659 0.00609 -0.00835 D22 -3.12629 0.00013 -0.00313 0.00133 -0.00181 -3.12810 D23 3.11862 0.00008 0.00131 0.00573 0.00704 3.12566 D24 0.00677 0.00003 -0.00130 0.00046 -0.00085 0.00592 D25 0.06121 -0.00016 -0.00318 -0.01937 -0.02254 0.03866 D26 -3.13079 0.00006 -0.00661 0.00080 -0.00581 -3.13660 D27 -3.10962 -0.00011 -0.00058 -0.01411 -0.01470 -3.12432 D28 -0.01843 0.00012 -0.00400 0.00605 0.00203 -0.01640 D29 3.10809 0.00006 -0.00270 0.00740 0.00469 3.11278 D30 -0.14391 0.00056 0.01087 0.03426 0.04514 -0.09877 D31 0.01662 -0.00017 0.00076 -0.01268 -0.01193 0.00469 D32 3.04781 0.00034 0.01433 0.01418 0.02852 3.07633 Item Value Threshold Converged? Maximum Force 0.001457 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.080188 0.001800 NO RMS Displacement 0.017489 0.001200 NO Predicted change in Energy=-5.360127D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004589 -0.013316 0.000974 2 6 0 -0.001899 0.008605 1.489895 3 6 0 1.148950 0.013206 2.189112 4 6 0 2.417335 -0.037239 1.499972 5 6 0 2.524970 -0.088762 0.139314 6 6 0 1.350261 -0.104611 -0.662630 7 7 0 1.414105 -0.159255 -1.970488 8 1 0 2.307648 -0.196066 -2.450962 9 1 0 0.580544 -0.227048 -2.546456 10 1 0 3.493730 -0.138302 -0.345012 11 1 0 3.326146 -0.041170 2.093407 12 1 0 1.141081 0.057504 3.272038 13 1 0 -0.972034 0.055588 1.970869 14 35 0 -1.133253 -1.547015 -0.602524 15 1 0 -0.531997 0.863819 -0.386071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489085 0.000000 3 C 2.473723 1.346618 0.000000 4 C 2.848383 2.419690 1.444389 0.000000 5 C 2.534462 2.866813 2.470931 1.365881 0.000000 6 C 1.511399 2.544508 2.861266 2.412475 1.422429 7 N 2.433240 3.742660 4.171610 3.614617 2.385425 8 H 3.375179 4.572336 4.787135 3.955647 2.601590 9 H 2.622492 4.084961 4.775606 4.447855 3.318625 10 H 3.517609 3.950683 3.455826 2.138413 1.084215 11 H 3.933554 3.382690 2.179976 1.085411 2.112494 12 H 3.466617 2.117741 1.083860 2.185868 3.427901 13 H 2.195719 1.083837 2.132603 3.423183 3.950249 14 Br 1.997580 2.842206 3.928864 4.393927 4.007420 15 H 1.094225 2.128766 3.190720 3.614918 3.244763 6 7 8 9 10 6 C 0.000000 7 N 1.310555 0.000000 8 H 2.030538 1.015199 0.000000 9 H 2.038690 1.015460 1.730020 0.000000 10 H 2.167135 2.639593 2.417675 3.652518 0.000000 11 H 3.391738 4.492782 4.659681 5.394554 2.446101 12 H 3.943558 5.254104 5.846187 5.852354 4.319300 13 H 3.514830 4.612387 5.511101 4.785040 5.034277 14 Br 2.872627 3.207216 4.132988 2.908313 4.843528 15 H 2.134769 2.710051 3.667522 2.663645 4.148785 11 12 13 14 15 11 H 0.000000 12 H 2.484636 0.000000 13 H 4.301014 2.481592 0.000000 14 Br 5.424192 4.770671 3.035898 0.000000 15 H 4.674622 4.102572 2.530224 2.494089 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.047755 -0.148671 0.695205 2 6 0 0.714140 -1.469125 0.522852 3 6 0 1.953963 -1.566875 0.006456 4 6 0 2.655899 -0.380880 -0.425934 5 6 0 2.123584 0.873966 -0.338549 6 6 0 0.814845 1.051462 0.189657 7 7 0 0.269169 2.239290 0.283774 8 1 0 0.765370 3.070265 -0.022647 9 1 0 -0.684656 2.367945 0.607542 10 1 0 2.673904 1.741789 -0.684314 11 1 0 3.650187 -0.495205 -0.845979 12 1 0 2.441785 -2.530013 -0.089184 13 1 0 0.160234 -2.334750 0.867213 14 35 0 -1.729891 -0.218947 -0.213288 15 1 0 -0.205959 0.008824 1.747894 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4420094 1.0452829 0.7840807 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 559.8955710505 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 0.047755 -0.148671 0.695205 2 C 2 1.9255 1.100 0.714140 -1.469125 0.522852 3 C 3 1.9255 1.100 1.953963 -1.566875 0.006456 4 C 4 1.9255 1.100 2.655899 -0.380880 -0.425934 5 C 5 1.9255 1.100 2.123584 0.873966 -0.338549 6 C 6 1.9255 1.100 0.814845 1.051462 0.189657 7 N 7 1.8300 1.100 0.269169 2.239290 0.283774 8 H 8 1.4430 1.100 0.765370 3.070265 -0.022647 9 H 9 1.4430 1.100 -0.684656 2.367945 0.607542 10 H 10 1.4430 1.100 2.673904 1.741789 -0.684314 11 H 11 1.4430 1.100 3.650187 -0.495205 -0.845979 12 H 12 1.4430 1.100 2.441785 -2.530013 -0.089184 13 H 13 1.4430 1.100 0.160234 -2.334750 0.867213 14 Br 14 2.0945 1.100 -1.729891 -0.218947 -0.213288 15 H 15 1.4430 1.100 -0.205959 0.008824 1.747894 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 6.85D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556778/Gau-26723.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000678 -0.000033 -0.000169 Ang= 0.08 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= 5754675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1374. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1364 1267. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 405. Iteration 1 A^-1*A deviation from orthogonality is 1.16D-12 for 1363 1204. Error on total polarization charges = 0.00628 SCF Done: E(RB3LYP) = -2859.12488321 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0066 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 0.000131177 0.000802800 -0.000001315 2 6 0.000023644 0.000286488 -0.000455940 3 6 0.000250040 -0.000215295 0.000353762 4 6 -0.000327033 0.000114173 0.000428683 5 6 -0.000184132 -0.000115820 -0.000798149 6 6 -0.000104565 -0.000528635 0.001839447 7 7 0.000411995 0.000208270 -0.001262755 8 1 -0.000016697 0.000042215 -0.000290525 9 1 -0.000184095 -0.000062149 -0.000017663 10 1 0.000237620 -0.000010630 -0.000137445 11 1 0.000131133 0.000030294 0.000197022 12 1 0.000080736 -0.000118229 0.000138636 13 1 -0.000182517 -0.000006708 0.000080464 14 35 0.000155973 -0.000309247 -0.000135616 15 1 -0.000423279 -0.000117528 0.000061393 ------------------------------------------------------------------- Cartesian Forces: Max 0.001839447 RMS 0.000430182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001569356 RMS 0.000257378 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.95D-05 DEPred=-5.36D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 5.0454D-01 3.1754D-01 Trust test= 1.11D+00 RLast= 1.06D-01 DXMaxT set to 3.18D-01 ITU= 1 1 0 Eigenvalues --- 0.00460 0.01528 0.01767 0.01900 0.01988 Eigenvalues --- 0.02072 0.02192 0.02332 0.02391 0.02765 Eigenvalues --- 0.04873 0.06932 0.11327 0.14348 0.15808 Eigenvalues --- 0.15986 0.15999 0.16000 0.16004 0.16318 Eigenvalues --- 0.18420 0.22154 0.22271 0.23861 0.25971 Eigenvalues --- 0.31319 0.32733 0.34041 0.35217 0.35369 Eigenvalues --- 0.35440 0.35850 0.38265 0.41480 0.44997 Eigenvalues --- 0.45133 0.49942 0.54306 0.70554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.54348527D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41640 -0.41640 Iteration 1 RMS(Cart)= 0.00880656 RMS(Int)= 0.00004862 Iteration 2 RMS(Cart)= 0.00004512 RMS(Int)= 0.00002373 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81396 -0.00001 -0.00021 -0.00004 -0.00025 2.81371 R2 2.85613 0.00003 -0.00056 0.00084 0.00028 2.85641 R3 3.77488 0.00018 0.00120 0.00156 0.00275 3.77763 R4 2.06779 0.00010 -0.00075 0.00049 -0.00026 2.06753 R5 2.54474 0.00041 -0.00073 0.00088 0.00015 2.54489 R6 2.04816 0.00020 -0.00023 0.00054 0.00032 2.04847 R7 2.72950 -0.00001 0.00132 -0.00063 0.00069 2.73019 R8 2.04820 0.00013 -0.00003 0.00026 0.00024 2.04843 R9 2.58114 0.00076 -0.00179 0.00192 0.00013 2.58127 R10 2.05113 0.00022 -0.00024 0.00056 0.00032 2.05144 R11 2.68800 -0.00016 0.00253 -0.00170 0.00083 2.68883 R12 2.04887 0.00027 -0.00020 0.00064 0.00044 2.04931 R13 2.47659 0.00157 -0.00258 0.00317 0.00060 2.47719 R14 1.91845 0.00013 0.00017 0.00014 0.00031 1.91876 R15 1.91894 0.00016 -0.00010 0.00028 0.00018 1.91912 A1 2.02449 0.00000 0.00037 -0.00051 -0.00019 2.02430 A2 1.89063 0.00017 -0.00109 -0.00072 -0.00182 1.88881 A3 1.92064 -0.00011 0.00288 -0.00087 0.00200 1.92264 A4 1.90442 -0.00043 -0.00301 -0.00155 -0.00455 1.89986 A5 1.90200 0.00033 0.00163 0.00318 0.00481 1.90681 A6 1.80931 0.00003 -0.00100 0.00053 -0.00046 1.80885 A7 2.11856 0.00011 -0.00012 0.00063 0.00049 2.11904 A8 2.02945 -0.00008 -0.00011 -0.00023 -0.00034 2.02911 A9 2.13459 -0.00003 0.00024 -0.00021 0.00003 2.13461 A10 2.09743 -0.00018 0.00073 -0.00077 -0.00004 2.09739 A11 2.10915 0.00017 -0.00010 0.00066 0.00057 2.10972 A12 2.07660 0.00001 -0.00063 0.00010 -0.00052 2.07607 A13 2.14815 0.00005 -0.00057 0.00064 0.00006 2.14821 A14 2.06524 -0.00013 -0.00024 -0.00055 -0.00078 2.06445 A15 2.06978 0.00008 0.00081 -0.00009 0.00073 2.07051 A16 2.09090 -0.00014 0.00027 -0.00066 -0.00042 2.09048 A17 2.11429 0.00008 0.00129 -0.00025 0.00105 2.11534 A18 2.07779 0.00006 -0.00148 0.00089 -0.00059 2.07720 A19 2.08529 0.00015 -0.00010 0.00074 0.00059 2.08588 A20 2.07642 -0.00022 0.00039 -0.00054 -0.00015 2.07626 A21 2.12100 0.00007 -0.00004 -0.00042 -0.00046 2.12054 A22 2.11378 0.00038 -0.00031 0.00215 0.00173 2.11552 A23 2.12801 -0.00027 0.00281 -0.00271 -0.00000 2.12801 A24 2.03940 -0.00011 -0.00125 0.00008 -0.00127 2.03812 D1 0.05509 0.00007 -0.00527 -0.00452 -0.00979 0.04530 D2 -3.12262 0.00018 -0.00522 0.00130 -0.00392 -3.12654 D3 2.20261 -0.00036 -0.00986 -0.00751 -0.01737 2.18525 D4 -0.97509 -0.00025 -0.00981 -0.00169 -0.01150 -0.98659 D5 -2.11374 -0.00029 -0.01014 -0.00771 -0.01786 -2.13160 D6 0.99174 -0.00018 -0.01009 -0.00189 -0.01199 0.97975 D7 -0.06015 -0.00007 0.01059 -0.00035 0.01023 -0.04991 D8 3.11425 -0.00002 0.00382 0.00719 0.01101 3.12525 D9 -2.20043 0.00004 0.01420 0.00221 0.01640 -2.18403 D10 0.97396 0.00009 0.00742 0.00976 0.01717 0.99114 D11 2.11827 0.00006 0.01608 0.00074 0.01682 2.13509 D12 -0.99052 0.00011 0.00930 0.00829 0.01759 -0.97293 D13 -0.02724 -0.00001 -0.00132 0.00599 0.00467 -0.02257 D14 3.11117 0.00006 -0.00067 0.00534 0.00467 3.11585 D15 -3.13052 -0.00013 -0.00136 -0.00018 -0.00155 -3.13207 D16 0.00789 -0.00006 -0.00071 -0.00084 -0.00155 0.00634 D17 0.00199 -0.00005 0.00308 -0.00260 0.00048 0.00247 D18 -3.13204 0.00000 0.00268 -0.00314 -0.00046 -3.13251 D19 -3.13648 -0.00012 0.00244 -0.00196 0.00048 -3.13600 D20 0.01267 -0.00006 0.00203 -0.00250 -0.00047 0.01221 D21 -0.00835 0.00005 0.00253 -0.00235 0.00019 -0.00816 D22 -3.12810 0.00004 -0.00075 -0.00136 -0.00212 -3.13021 D23 3.12566 -0.00001 0.00293 -0.00180 0.00113 3.12679 D24 0.00592 -0.00001 -0.00035 -0.00082 -0.00118 0.00474 D25 0.03866 0.00002 -0.00939 0.00361 -0.00578 0.03288 D26 -3.13660 -0.00005 -0.00242 -0.00414 -0.00656 3.14003 D27 -3.12432 0.00002 -0.00612 0.00263 -0.00350 -3.12782 D28 -0.01640 -0.00004 0.00085 -0.00512 -0.00429 -0.02068 D29 3.11278 -0.00005 0.00195 -0.00381 -0.00186 3.11092 D30 -0.09877 -0.00008 0.01880 -0.01213 0.00667 -0.09209 D31 0.00469 0.00001 -0.00497 0.00388 -0.00109 0.00360 D32 3.07633 -0.00003 0.01188 -0.00444 0.00744 3.08376 Item Value Threshold Converged? Maximum Force 0.001569 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.031956 0.001800 NO RMS Displacement 0.008809 0.001200 NO Predicted change in Energy=-1.274964D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005217 -0.013765 0.000623 2 6 0 -0.002258 0.015927 1.489276 3 6 0 1.148374 0.015882 2.189017 4 6 0 2.417084 -0.041521 1.500250 5 6 0 2.525080 -0.094712 0.139617 6 6 0 1.349978 -0.105067 -0.662619 7 7 0 1.414343 -0.153793 -1.971002 8 1 0 2.307372 -0.188838 -2.452907 9 1 0 0.580567 -0.211279 -2.547951 10 1 0 3.493573 -0.147586 -0.345412 11 1 0 3.325329 -0.048594 2.094826 12 1 0 1.140874 0.061558 3.272013 13 1 0 -0.972561 0.066753 1.969893 14 35 0 -1.119950 -1.563925 -0.591425 15 1 0 -0.541589 0.854900 -0.392765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488952 0.000000 3 C 2.474009 1.346696 0.000000 4 C 2.849069 2.420048 1.444756 0.000000 5 C 2.535404 2.867273 2.471354 1.365948 0.000000 6 C 1.511549 2.544373 2.861311 2.412624 1.422869 7 N 2.433529 3.742871 4.171965 3.614926 2.385780 8 H 3.376170 4.573524 4.788804 3.957422 2.603351 9 H 2.622476 4.085401 4.776282 4.448544 3.319298 10 H 3.518405 3.951411 3.456879 2.139287 1.084448 11 H 3.934391 3.382852 2.179945 1.085578 2.113141 12 H 3.467159 2.118250 1.083984 2.185973 3.428170 13 H 2.195510 1.084005 2.132831 3.423738 3.950883 14 Br 1.999036 2.841564 3.920707 4.382171 3.997406 15 H 1.094088 2.129984 3.197738 3.625028 3.254175 6 7 8 9 10 6 C 0.000000 7 N 1.310872 0.000000 8 H 2.031933 1.015363 0.000000 9 H 2.039056 1.015556 1.729564 0.000000 10 H 2.167354 2.639276 2.418741 3.652510 0.000000 11 H 3.392448 4.493762 4.662379 5.395883 2.448034 12 H 3.943706 5.254557 5.847916 5.853235 4.320266 13 H 3.514802 4.612658 5.512209 4.785439 5.035170 14 Br 2.869474 3.211595 4.135518 2.923936 4.832300 15 H 2.138314 2.708129 3.667445 2.653450 4.158095 11 12 13 14 15 11 H 0.000000 12 H 2.483897 0.000000 13 H 4.301252 2.482368 0.000000 14 Br 5.410423 4.762318 3.039932 0.000000 15 H 4.685879 4.109826 2.527660 2.494931 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.046811 -0.145326 0.703582 2 6 0 0.713278 -1.466401 0.537570 3 6 0 1.948375 -1.568158 0.010529 4 6 0 2.647602 -0.384871 -0.434706 5 6 0 2.117461 0.871072 -0.348853 6 6 0 0.813587 1.052285 0.191174 7 7 0 0.272901 2.242282 0.290935 8 1 0 0.768476 3.072927 -0.017925 9 1 0 -0.675487 2.374620 0.629167 10 1 0 2.665500 1.737540 -0.702284 11 1 0 3.638241 -0.503205 -0.862620 12 1 0 2.434975 -2.532112 -0.084525 13 1 0 0.161033 -2.329891 0.890382 14 35 0 -1.726039 -0.219525 -0.217093 15 1 0 -0.214382 0.015906 1.753730 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4302337 1.0484919 0.7866896 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 559.9789537830 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 0.046811 -0.145326 0.703582 2 C 2 1.9255 1.100 0.713278 -1.466401 0.537570 3 C 3 1.9255 1.100 1.948375 -1.568158 0.010529 4 C 4 1.9255 1.100 2.647602 -0.384871 -0.434706 5 C 5 1.9255 1.100 2.117461 0.871072 -0.348853 6 C 6 1.9255 1.100 0.813587 1.052285 0.191174 7 N 7 1.8300 1.100 0.272901 2.242282 0.290935 8 H 8 1.4430 1.100 0.768476 3.072927 -0.017925 9 H 9 1.4430 1.100 -0.675487 2.374620 0.629167 10 H 10 1.4430 1.100 2.665500 1.737540 -0.702284 11 H 11 1.4430 1.100 3.638241 -0.503205 -0.862620 12 H 12 1.4430 1.100 2.434975 -2.532112 -0.084525 13 H 13 1.4430 1.100 0.161033 -2.329891 0.890382 14 Br 14 2.0945 1.100 -1.726039 -0.219525 -0.217093 15 H 15 1.4430 1.100 -0.214382 0.015906 1.753730 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 6.86D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556778/Gau-26723.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000668 -0.000050 0.000316 Ang= 0.08 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= 5738067. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1377. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 637 367. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1377. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1372 1230. Error on total polarization charges = 0.00627 SCF Done: E(RB3LYP) = -2859.12490094 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0066 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 0.000139341 0.000687646 -0.000124311 2 6 -0.000075492 -0.000063246 -0.000319417 3 6 0.000389608 -0.000116183 0.000221769 4 6 -0.000392582 0.000050206 0.000530445 5 6 -0.000398584 -0.000233757 -0.000963463 6 6 0.000264490 -0.000098562 0.001661129 7 7 0.000170636 0.000354839 -0.001143246 8 1 -0.000061187 -0.000061289 -0.000065293 9 1 -0.000126113 -0.000148664 0.000068088 10 1 0.000120619 0.000003688 0.000031662 11 1 0.000078143 0.000038369 0.000068045 12 1 0.000033569 -0.000065420 0.000038946 13 1 -0.000081453 0.000036058 0.000045684 14 35 0.000133856 -0.000226736 -0.000023235 15 1 -0.000194850 -0.000156950 -0.000026804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001661129 RMS 0.000392912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001131522 RMS 0.000198123 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.77D-05 DEPred=-1.27D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 5.22D-02 DXNew= 5.3403D-01 1.5669D-01 Trust test= 1.39D+00 RLast= 5.22D-02 DXMaxT set to 3.18D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00190 0.01556 0.01745 0.01911 0.02045 Eigenvalues --- 0.02079 0.02192 0.02336 0.02604 0.03071 Eigenvalues --- 0.04260 0.06879 0.11518 0.14333 0.15918 Eigenvalues --- 0.15989 0.15994 0.16000 0.16006 0.16340 Eigenvalues --- 0.18652 0.21966 0.22318 0.23805 0.26228 Eigenvalues --- 0.31805 0.32883 0.34034 0.35205 0.35371 Eigenvalues --- 0.35423 0.35688 0.38629 0.43682 0.45004 Eigenvalues --- 0.45763 0.49019 0.53874 0.61911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.10619657D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.77711 -0.22289 Iteration 1 RMS(Cart)= 0.02251918 RMS(Int)= 0.00029075 Iteration 2 RMS(Cart)= 0.00029684 RMS(Int)= 0.00004268 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81371 -0.00003 -0.00062 -0.00013 -0.00075 2.81296 R2 2.85641 -0.00017 0.00027 -0.00075 -0.00050 2.85591 R3 3.77763 0.00010 0.00614 0.00058 0.00673 3.78436 R4 2.06753 -0.00001 -0.00092 -0.00028 -0.00120 2.06633 R5 2.54489 0.00029 -0.00010 0.00045 0.00037 2.54526 R6 2.04847 0.00010 0.00051 -0.00002 0.00049 2.04897 R7 2.73019 -0.00021 0.00209 -0.00140 0.00071 2.73091 R8 2.04843 0.00004 0.00046 -0.00024 0.00022 2.04865 R9 2.58127 0.00061 -0.00071 0.00122 0.00051 2.58178 R10 2.05144 0.00010 0.00050 -0.00005 0.00045 2.05189 R11 2.68883 -0.00048 0.00302 -0.00277 0.00024 2.68907 R12 2.04931 0.00009 0.00077 -0.00032 0.00045 2.04976 R13 2.47719 0.00113 -0.00018 0.00163 0.00145 2.47864 R14 1.91876 -0.00002 0.00071 -0.00044 0.00027 1.91903 R15 1.91912 0.00007 0.00031 -0.00008 0.00023 1.91935 A1 2.02430 0.00002 -0.00018 -0.00018 -0.00057 2.02373 A2 1.88881 0.00001 -0.00422 -0.00231 -0.00658 1.88223 A3 1.92264 0.00003 0.00554 0.00180 0.00729 1.92993 A4 1.89986 -0.00025 -0.01072 -0.00055 -0.01129 1.88858 A5 1.90681 0.00013 0.01049 0.00022 0.01069 1.91750 A6 1.80885 0.00005 -0.00145 0.00110 -0.00029 1.80856 A7 2.11904 0.00003 0.00091 0.00002 0.00085 2.11989 A8 2.02911 -0.00002 -0.00073 0.00013 -0.00060 2.02851 A9 2.13461 -0.00001 0.00018 -0.00020 -0.00002 2.13460 A10 2.09739 -0.00016 0.00030 -0.00060 -0.00032 2.09707 A11 2.10972 0.00011 0.00107 0.00010 0.00118 2.11090 A12 2.07607 0.00005 -0.00138 0.00050 -0.00086 2.07521 A13 2.14821 0.00005 -0.00019 0.00045 0.00023 2.14844 A14 2.06445 -0.00005 -0.00170 0.00039 -0.00130 2.06315 A15 2.07051 -0.00000 0.00190 -0.00083 0.00108 2.07159 A16 2.09048 -0.00009 -0.00069 -0.00037 -0.00114 2.08934 A17 2.11534 -0.00004 0.00278 -0.00139 0.00141 2.11675 A18 2.07720 0.00014 -0.00197 0.00179 -0.00016 2.07704 A19 2.08588 0.00015 0.00112 0.00079 0.00180 2.08768 A20 2.07626 -0.00035 -0.00010 -0.00169 -0.00175 2.07451 A21 2.12054 0.00020 -0.00094 0.00101 0.00011 2.12065 A22 2.11552 0.00018 0.00330 -0.00031 0.00289 2.11841 A23 2.12801 -0.00021 0.00150 -0.00183 -0.00043 2.12758 A24 2.03812 0.00002 -0.00322 0.00123 -0.00209 2.03603 D1 0.04530 0.00007 -0.02240 -0.00150 -0.02389 0.02141 D2 -3.12654 0.00011 -0.01064 -0.00322 -0.01384 -3.14038 D3 2.18525 -0.00024 -0.04001 -0.00417 -0.04417 2.14107 D4 -0.98659 -0.00021 -0.02825 -0.00589 -0.03413 -1.02072 D5 -2.13160 -0.00015 -0.04114 -0.00320 -0.04435 -2.17595 D6 0.97975 -0.00012 -0.02938 -0.00491 -0.03430 0.94545 D7 -0.04991 -0.00005 0.02614 0.00366 0.02980 -0.02011 D8 3.12525 -0.00009 0.02405 -0.00009 0.02396 -3.13398 D9 -2.18403 0.00012 0.04041 0.00727 0.04764 -2.13639 D10 0.99114 0.00009 0.03832 0.00352 0.04180 1.03293 D11 2.13509 0.00012 0.04224 0.00615 0.04844 2.18353 D12 -0.97293 0.00009 0.04016 0.00240 0.04259 -0.93034 D13 -0.02257 -0.00004 0.00864 -0.00109 0.00756 -0.01501 D14 3.11585 0.00000 0.00899 -0.00067 0.00832 3.12417 D15 -3.13207 -0.00007 -0.00383 0.00072 -0.00310 -3.13517 D16 0.00634 -0.00003 -0.00348 0.00115 -0.00233 0.00401 D17 0.00247 -0.00003 0.00261 0.00169 0.00429 0.00676 D18 -3.13251 0.00001 0.00050 -0.00012 0.00037 -3.13214 D19 -3.13600 -0.00007 0.00226 0.00127 0.00353 -3.13247 D20 0.01221 -0.00004 0.00015 -0.00054 -0.00039 0.01182 D21 -0.00816 0.00005 0.00174 0.00060 0.00233 -0.00583 D22 -3.13021 0.00004 -0.00464 -0.00110 -0.00576 -3.13597 D23 3.12679 0.00002 0.00383 0.00242 0.00626 3.13305 D24 0.00474 0.00001 -0.00254 0.00072 -0.00183 0.00291 D25 0.03288 -0.00001 -0.01658 -0.00326 -0.01985 0.01304 D26 3.14003 0.00001 -0.01442 0.00053 -0.01388 3.12614 D27 -3.12782 -0.00000 -0.01028 -0.00163 -0.01193 -3.13975 D28 -0.02068 0.00002 -0.00812 0.00216 -0.00596 -0.02665 D29 3.11092 0.00009 -0.00267 0.00857 0.00590 3.11682 D30 -0.09209 -0.00012 0.02340 -0.00952 0.01389 -0.07821 D31 0.00360 0.00006 -0.00484 0.00475 -0.00009 0.00351 D32 3.08376 -0.00015 0.02123 -0.01334 0.00790 3.09166 Item Value Threshold Converged? Maximum Force 0.001132 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.080504 0.001800 NO RMS Displacement 0.022537 0.001200 NO Predicted change in Energy=-2.571729D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006182 -0.013314 -0.000712 2 6 0 -0.003054 0.032917 1.487123 3 6 0 1.146859 0.022337 2.188344 4 6 0 2.415687 -0.053600 1.500800 5 6 0 2.524684 -0.109616 0.140086 6 6 0 1.349651 -0.101242 -0.662495 7 7 0 1.413844 -0.136494 -1.972086 8 1 0 2.305344 -0.174007 -2.456927 9 1 0 0.579155 -0.173798 -2.549582 10 1 0 3.492738 -0.171284 -0.345318 11 1 0 3.322700 -0.069089 2.097526 12 1 0 1.139923 0.072458 3.271262 13 1 0 -0.973567 0.094858 1.966605 14 35 0 -1.081369 -1.606526 -0.562881 15 1 0 -0.565415 0.832338 -0.410310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488556 0.000000 3 C 2.474416 1.346894 0.000000 4 C 2.849844 2.420327 1.445133 0.000000 5 C 2.536608 2.867802 2.472078 1.366221 0.000000 6 C 1.511282 2.543359 2.860713 2.412167 1.422993 7 N 2.432687 3.741983 4.172012 3.615453 2.386622 8 H 3.376680 4.574609 4.791573 3.961095 2.607054 9 H 2.620136 4.083710 4.775845 4.448920 3.320168 10 H 3.519395 3.952227 3.458334 2.140569 1.084688 11 H 3.935374 3.382845 2.179654 1.085815 2.114248 12 H 3.467957 2.119224 1.084100 2.185864 3.428553 13 H 2.194965 1.084266 2.133221 3.424333 3.951675 14 Br 2.002595 2.837790 3.897105 4.347386 3.967180 15 H 1.093453 2.134380 3.215740 3.650232 3.277030 6 7 8 9 10 6 C 0.000000 7 N 1.311637 0.000000 8 H 2.034361 1.015505 0.000000 9 H 2.039614 1.015676 1.728674 0.000000 10 H 2.167562 2.639960 2.422561 3.653458 0.000000 11 H 3.392886 4.495556 4.667876 5.397557 2.450886 12 H 3.943172 5.254655 5.850735 5.852976 4.321435 13 H 3.513967 4.611566 5.512819 4.783206 5.036238 14 Br 2.861060 3.220705 4.136344 2.959228 4.798928 15 H 2.145378 2.700971 3.666418 2.626562 4.180919 11 12 13 14 15 11 H 0.000000 12 H 2.482380 0.000000 13 H 4.301387 2.483842 0.000000 14 Br 5.370038 4.738542 3.050348 0.000000 15 H 4.713730 4.127901 2.521942 2.497508 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.044641 -0.135769 0.726505 2 6 0 0.710709 -1.458338 0.574969 3 6 0 1.933596 -1.570268 0.021668 4 6 0 2.623514 -0.394697 -0.458390 5 6 0 2.098557 0.863973 -0.376366 6 6 0 0.810679 1.054931 0.197930 7 7 0 0.280390 2.249355 0.309890 8 1 0 0.770857 3.077960 -0.012764 9 1 0 -0.655355 2.388692 0.679437 10 1 0 2.640370 1.725699 -0.751085 11 1 0 3.604065 -0.522375 -0.906957 12 1 0 2.417736 -2.535916 -0.070009 13 1 0 0.164468 -2.315863 0.951671 14 35 0 -1.714262 -0.221677 -0.227049 15 1 0 -0.235860 0.036028 1.769312 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4001292 1.0584365 0.7947270 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 560.4338905585 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 0.044641 -0.135769 0.726505 2 C 2 1.9255 1.100 0.710709 -1.458338 0.574969 3 C 3 1.9255 1.100 1.933596 -1.570268 0.021668 4 C 4 1.9255 1.100 2.623514 -0.394697 -0.458390 5 C 5 1.9255 1.100 2.098557 0.863973 -0.376366 6 C 6 1.9255 1.100 0.810679 1.054931 0.197930 7 N 7 1.8300 1.100 0.280390 2.249355 0.309890 8 H 8 1.4430 1.100 0.770857 3.077960 -0.012764 9 H 9 1.4430 1.100 -0.655355 2.388692 0.679437 10 H 10 1.4430 1.100 2.640370 1.725699 -0.751085 11 H 11 1.4430 1.100 3.604065 -0.522375 -0.906957 12 H 12 1.4430 1.100 2.417736 -2.535916 -0.070009 13 H 13 1.4430 1.100 0.164468 -2.315863 0.951671 14 Br 14 2.0945 1.100 -1.714262 -0.221677 -0.227049 15 H 15 1.4430 1.100 -0.235860 0.036028 1.769312 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 6.90D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556778/Gau-26723.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001862 -0.000145 0.000578 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= 5821347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1390. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1388 273. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1387. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 1392 1268. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -2859.12492847 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0066 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 0.000138171 0.000288639 -0.000141980 2 6 -0.000342133 -0.000280085 -0.000060656 3 6 0.000547270 0.000014482 -0.000044043 4 6 -0.000373647 0.000094557 0.000579842 5 6 -0.000547298 -0.000090119 -0.000906522 6 6 0.000685481 -0.000122628 0.000834309 7 7 -0.000190420 0.000643466 -0.000717354 8 1 -0.000059349 -0.000184352 0.000209947 9 1 0.000020703 -0.000179823 0.000138857 10 1 0.000004845 0.000002935 0.000241509 11 1 0.000011185 -0.000055912 -0.000120965 12 1 -0.000065633 -0.000011861 -0.000069092 13 1 0.000081138 0.000051690 0.000004587 14 35 -0.000006563 -0.000079121 0.000135601 15 1 0.000096250 -0.000091868 -0.000084038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906522 RMS 0.000321847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000645583 RMS 0.000145915 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.75D-05 DEPred=-2.57D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 5.3403D-01 4.0680D-01 Trust test= 1.07D+00 RLast= 1.36D-01 DXMaxT set to 4.07D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00139 0.01560 0.01752 0.01914 0.02074 Eigenvalues --- 0.02087 0.02195 0.02340 0.02504 0.03077 Eigenvalues --- 0.04215 0.06875 0.11680 0.14376 0.15629 Eigenvalues --- 0.15993 0.15996 0.16005 0.16009 0.16528 Eigenvalues --- 0.19821 0.21876 0.22456 0.23810 0.26135 Eigenvalues --- 0.31720 0.32835 0.34053 0.35200 0.35373 Eigenvalues --- 0.35423 0.35804 0.38775 0.42703 0.45028 Eigenvalues --- 0.45827 0.48653 0.54058 0.61687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.64629114D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71048 -0.71245 -0.11669 0.11866 Iteration 1 RMS(Cart)= 0.01428034 RMS(Int)= 0.00011523 Iteration 2 RMS(Cart)= 0.00011661 RMS(Int)= 0.00002156 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81296 -0.00004 -0.00047 0.00002 -0.00045 2.81251 R2 2.85591 -0.00013 -0.00020 -0.00038 -0.00060 2.85531 R3 3.78436 0.00003 0.00443 -0.00067 0.00376 3.78812 R4 2.06633 -0.00009 -0.00064 -0.00024 -0.00088 2.06545 R5 2.54526 0.00012 0.00047 -0.00002 0.00046 2.54572 R6 2.04897 -0.00007 0.00042 -0.00037 0.00005 2.04901 R7 2.73091 -0.00039 0.00013 -0.00069 -0.00055 2.73036 R8 2.04865 -0.00007 0.00016 -0.00021 -0.00005 2.04860 R9 2.58178 0.00032 0.00088 -0.00001 0.00087 2.58265 R10 2.05189 -0.00006 0.00039 -0.00031 0.00008 2.05197 R11 2.68907 -0.00065 -0.00056 -0.00065 -0.00122 2.68785 R12 2.04976 -0.00010 0.00038 -0.00038 -0.00001 2.04976 R13 2.47864 0.00035 0.00176 -0.00050 0.00126 2.47990 R14 1.91903 -0.00015 0.00014 -0.00029 -0.00015 1.91888 R15 1.91935 -0.00009 0.00019 -0.00029 -0.00010 1.91925 A1 2.02373 0.00010 -0.00051 0.00065 0.00003 2.02376 A2 1.88223 -0.00024 -0.00436 -0.00104 -0.00543 1.87680 A3 1.92993 0.00010 0.00436 0.00073 0.00505 1.93499 A4 1.88858 0.00010 -0.00715 0.00129 -0.00589 1.88269 A5 1.91750 -0.00012 0.00712 -0.00194 0.00517 1.92266 A6 1.80856 0.00007 0.00008 0.00032 0.00044 1.80901 A7 2.11989 -0.00011 0.00064 -0.00061 -0.00001 2.11988 A8 2.02851 0.00010 -0.00040 0.00059 0.00019 2.02870 A9 2.13460 0.00001 -0.00008 -0.00002 -0.00010 2.13450 A10 2.09707 -0.00006 -0.00043 0.00015 -0.00030 2.09677 A11 2.11090 -0.00004 0.00087 -0.00068 0.00019 2.11110 A12 2.07521 0.00010 -0.00043 0.00053 0.00011 2.07531 A13 2.14844 0.00005 0.00032 -0.00000 0.00031 2.14874 A14 2.06315 0.00009 -0.00085 0.00081 -0.00003 2.06312 A15 2.07159 -0.00014 0.00054 -0.00082 -0.00027 2.07132 A16 2.08934 0.00002 -0.00089 0.00034 -0.00059 2.08876 A17 2.11675 -0.00023 0.00063 -0.00138 -0.00074 2.11602 A18 2.07704 0.00022 0.00031 0.00104 0.00136 2.07840 A19 2.08768 0.00001 0.00131 -0.00054 0.00072 2.08840 A20 2.07451 -0.00027 -0.00136 -0.00054 -0.00187 2.07264 A21 2.12065 0.00025 0.00009 0.00106 0.00118 2.12183 A22 2.11841 -0.00014 0.00214 -0.00179 0.00039 2.11880 A23 2.12758 -0.00004 -0.00110 0.00072 -0.00035 2.12723 A24 2.03603 0.00016 -0.00112 0.00072 -0.00037 2.03566 D1 0.02141 0.00002 -0.01546 0.00096 -0.01449 0.00691 D2 -3.14038 -0.00002 -0.00834 -0.00103 -0.00936 3.13344 D3 2.14107 0.00003 -0.02854 0.00228 -0.02624 2.11483 D4 -1.02072 -0.00002 -0.02143 0.00030 -0.02111 -1.04183 D5 -2.17595 0.00003 -0.02859 0.00247 -0.02612 -2.20207 D6 0.94545 -0.00002 -0.02147 0.00048 -0.02100 0.92445 D7 -0.02011 -0.00002 0.01813 0.00082 0.01896 -0.00116 D8 -3.13398 -0.00003 0.01591 0.00165 0.01757 -3.11641 D9 -2.13639 0.00016 0.02977 0.00073 0.03048 -2.10591 D10 1.03293 0.00015 0.02755 0.00157 0.02910 1.06203 D11 2.18353 0.00008 0.02980 0.00065 0.03048 2.21401 D12 -0.93034 0.00007 0.02758 0.00149 0.02909 -0.90124 D13 -0.01501 -0.00001 0.00574 -0.00208 0.00366 -0.01135 D14 3.12417 -0.00001 0.00609 -0.00099 0.00511 3.12928 D15 -3.13517 0.00003 -0.00181 0.00002 -0.00178 -3.13695 D16 0.00401 0.00003 -0.00145 0.00111 -0.00034 0.00368 D17 0.00676 0.00000 0.00217 0.00151 0.00368 0.01044 D18 -3.13214 0.00002 -0.00050 0.00322 0.00272 -3.12941 D19 -3.13247 -0.00000 0.00182 0.00044 0.00226 -3.13021 D20 0.01182 0.00002 -0.00085 0.00216 0.00131 0.01313 D21 -0.00583 0.00000 0.00093 0.00031 0.00123 -0.00461 D22 -3.13597 0.00001 -0.00387 0.00012 -0.00375 -3.13972 D23 3.13305 -0.00002 0.00361 -0.00141 0.00219 3.13524 D24 0.00291 -0.00001 -0.00120 -0.00160 -0.00279 0.00012 D25 0.01304 0.00001 -0.01142 -0.00142 -0.01284 0.00020 D26 3.12614 0.00001 -0.00916 -0.00230 -0.01146 3.11468 D27 -3.13975 -0.00001 -0.00672 -0.00125 -0.00798 3.13545 D28 -0.02665 -0.00000 -0.00447 -0.00214 -0.00660 -0.03325 D29 3.11682 0.00017 0.00364 0.00494 0.00858 3.12541 D30 -0.07821 -0.00016 0.00450 -0.00316 0.00133 -0.07687 D31 0.00351 0.00017 0.00135 0.00582 0.00718 0.01068 D32 3.09166 -0.00017 0.00221 -0.00229 -0.00007 3.09159 Item Value Threshold Converged? Maximum Force 0.000646 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.049527 0.001800 NO RMS Displacement 0.014286 0.001200 NO Predicted change in Energy=-8.197113D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006214 -0.013559 -0.001809 2 6 0 -0.003625 0.042958 1.485432 3 6 0 1.145906 0.026757 2.187638 4 6 0 2.414168 -0.060943 1.501058 5 6 0 2.523943 -0.118755 0.140020 6 6 0 1.349896 -0.098769 -0.662658 7 7 0 1.413120 -0.122451 -1.973225 8 1 0 2.303674 -0.165156 -2.459212 9 1 0 0.577756 -0.151456 -2.550125 10 1 0 3.492384 -0.185905 -0.343873 11 1 0 3.320702 -0.083315 2.098371 12 1 0 1.138736 0.079706 3.270393 13 1 0 -0.974045 0.112100 1.964173 14 35 0 -1.056930 -1.632734 -0.542760 15 1 0 -0.578472 0.817462 -0.421988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488317 0.000000 3 C 2.474405 1.347137 0.000000 4 C 2.849405 2.420076 1.444843 0.000000 5 C 2.536312 2.867906 2.472427 1.366681 0.000000 6 C 1.510966 2.542911 2.860341 2.411591 1.422349 7 N 2.431635 3.741235 4.172104 3.616148 2.387415 8 H 3.376003 4.574621 4.792752 3.963182 2.608961 9 H 2.618006 4.081853 4.775034 4.448897 3.320481 10 H 3.519503 3.952318 3.458285 2.140546 1.084685 11 H 3.934971 3.382720 2.179409 1.085857 2.114526 12 H 3.467983 2.119533 1.084072 2.185647 3.428909 13 H 2.194896 1.084291 2.133403 3.424092 3.951802 14 Br 2.004585 2.833894 3.880911 4.323915 3.947274 15 H 1.092990 2.137419 3.226274 3.664096 3.288972 6 7 8 9 10 6 C 0.000000 7 N 1.312306 0.000000 8 H 2.035118 1.015428 0.000000 9 H 2.039978 1.015621 1.728365 0.000000 10 H 2.167826 2.642377 2.426545 3.655652 0.000000 11 H 3.392284 4.496476 4.670397 5.397862 2.450419 12 H 3.942756 5.254682 5.851957 5.852056 4.321241 13 H 3.513603 4.610496 5.512408 4.780840 5.036355 14 Br 2.856613 3.229293 4.137660 2.982599 4.777984 15 H 2.148489 2.693735 3.663685 2.608569 4.193414 11 12 13 14 15 11 H 0.000000 12 H 2.482174 0.000000 13 H 4.301284 2.484170 0.000000 14 Br 5.342278 4.721602 3.055491 0.000000 15 H 4.729394 4.138449 2.519480 2.499394 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.043229 -0.127883 0.740111 2 6 0 0.707032 -1.452460 0.598879 3 6 0 1.922196 -1.572823 0.029962 4 6 0 2.606706 -0.404009 -0.472922 5 6 0 2.086500 0.857358 -0.394447 6 6 0 0.810175 1.056968 0.200721 7 7 0 0.288599 2.255008 0.322405 8 1 0 0.775471 3.080524 -0.013114 9 1 0 -0.640072 2.399168 0.707468 10 1 0 2.626438 1.713749 -0.783809 11 1 0 3.579673 -0.538533 -0.935873 12 1 0 2.403143 -2.540333 -0.058513 13 1 0 0.164132 -2.304979 0.991506 14 35 0 -1.706736 -0.222583 -0.233035 15 1 0 -0.248232 0.052840 1.777905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3802641 1.0651786 0.8000597 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 560.7606302773 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 0.043229 -0.127883 0.740111 2 C 2 1.9255 1.100 0.707032 -1.452460 0.598879 3 C 3 1.9255 1.100 1.922196 -1.572823 0.029962 4 C 4 1.9255 1.100 2.606706 -0.404009 -0.472922 5 C 5 1.9255 1.100 2.086500 0.857358 -0.394447 6 C 6 1.9255 1.100 0.810175 1.056968 0.200721 7 N 7 1.8300 1.100 0.288599 2.255008 0.322405 8 H 8 1.4430 1.100 0.775471 3.080524 -0.013114 9 H 9 1.4430 1.100 -0.640072 2.399168 0.707468 10 H 10 1.4430 1.100 2.626438 1.713749 -0.783809 11 H 11 1.4430 1.100 3.579673 -0.538533 -0.935873 12 H 12 1.4430 1.100 2.403143 -2.540333 -0.058513 13 H 13 1.4430 1.100 0.164132 -2.304979 0.991506 14 Br 14 2.0945 1.100 -1.706736 -0.222583 -0.233035 15 H 15 1.4430 1.100 -0.248232 0.052840 1.777905 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 6.93D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556778/Gau-26723.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.001543 -0.000137 0.000790 Ang= 0.20 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= 5846448. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1389. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 640 368. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1389. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 923 892. Error on total polarization charges = 0.00622 SCF Done: E(RB3LYP) = -2859.12494287 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0066 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 0.000072112 0.000027634 -0.000037182 2 6 -0.000272793 -0.000197732 0.000049763 3 6 0.000352801 0.000047179 -0.000124445 4 6 -0.000203720 -0.000016048 0.000295966 5 6 -0.000283639 -0.000022326 -0.000403195 6 6 0.000464682 0.000025900 0.000028965 7 7 -0.000233749 0.000408226 -0.000096028 8 1 0.000006103 -0.000137787 0.000170631 9 1 0.000063447 -0.000101136 0.000081084 10 1 -0.000053263 -0.000027129 0.000186854 11 1 -0.000010545 -0.000024006 -0.000130089 12 1 -0.000074153 0.000027400 -0.000061958 13 1 0.000094338 0.000019681 -0.000010944 14 35 -0.000051923 -0.000012505 0.000103185 15 1 0.000130302 -0.000017351 -0.000052608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464682 RMS 0.000167627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364852 RMS 0.000093128 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.44D-05 DEPred=-8.20D-06 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 8.69D-02 DXNew= 6.8416D-01 2.6065D-01 Trust test= 1.76D+00 RLast= 8.69D-02 DXMaxT set to 4.07D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00117 0.01552 0.01792 0.01914 0.02014 Eigenvalues --- 0.02087 0.02198 0.02245 0.02488 0.02849 Eigenvalues --- 0.04344 0.06875 0.11752 0.14374 0.15456 Eigenvalues --- 0.15991 0.15998 0.16006 0.16014 0.16491 Eigenvalues --- 0.19611 0.21959 0.22423 0.23902 0.25720 Eigenvalues --- 0.31711 0.32801 0.34063 0.35208 0.35373 Eigenvalues --- 0.35439 0.36070 0.38399 0.40251 0.45026 Eigenvalues --- 0.45254 0.49191 0.54216 0.65711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-5.61726045D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.96656 -1.21121 -0.04219 0.32108 -0.03423 Iteration 1 RMS(Cart)= 0.00659139 RMS(Int)= 0.00002490 Iteration 2 RMS(Cart)= 0.00002344 RMS(Int)= 0.00001190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81251 -0.00003 -0.00020 -0.00001 -0.00021 2.81231 R2 2.85531 -0.00004 -0.00058 0.00037 -0.00020 2.85511 R3 3.78812 0.00001 0.00130 0.00016 0.00146 3.78957 R4 2.06545 -0.00007 -0.00054 0.00010 -0.00044 2.06501 R5 2.54572 0.00001 0.00025 0.00003 0.00028 2.54600 R6 2.04901 -0.00009 -0.00019 -0.00005 -0.00024 2.04877 R7 2.73036 -0.00026 -0.00079 -0.00009 -0.00089 2.72947 R8 2.04860 -0.00006 -0.00017 0.00004 -0.00013 2.04847 R9 2.58265 0.00004 0.00053 -0.00009 0.00044 2.58309 R10 2.05197 -0.00008 -0.00014 -0.00003 -0.00017 2.05180 R11 2.68785 -0.00036 -0.00126 0.00007 -0.00119 2.68666 R12 2.04976 -0.00013 -0.00026 -0.00007 -0.00033 2.04943 R13 2.47990 -0.00017 0.00048 -0.00032 0.00016 2.48006 R14 1.91888 -0.00007 -0.00028 0.00018 -0.00010 1.91878 R15 1.91925 -0.00009 -0.00022 -0.00003 -0.00025 1.91900 A1 2.02376 0.00007 0.00025 0.00012 0.00042 2.02418 A2 1.87680 -0.00018 -0.00321 0.00027 -0.00291 1.87389 A3 1.93499 0.00006 0.00276 -0.00066 0.00213 1.93711 A4 1.88269 0.00014 -0.00187 0.00040 -0.00146 1.88123 A5 1.92266 -0.00012 0.00114 -0.00020 0.00094 1.92360 A6 1.80901 0.00004 0.00055 0.00012 0.00065 1.80965 A7 2.11988 -0.00011 -0.00037 -0.00013 -0.00048 2.11940 A8 2.02870 0.00009 0.00042 0.00013 0.00056 2.02926 A9 2.13450 0.00002 -0.00008 0.00000 -0.00007 2.13443 A10 2.09677 0.00000 -0.00014 0.00010 -0.00003 2.09674 A11 2.11110 -0.00008 -0.00027 -0.00028 -0.00056 2.11053 A12 2.07531 0.00007 0.00041 0.00019 0.00060 2.07591 A13 2.14874 0.00003 0.00018 0.00003 0.00022 2.14896 A14 2.06312 0.00009 0.00049 0.00022 0.00072 2.06384 A15 2.07132 -0.00012 -0.00067 -0.00026 -0.00093 2.07039 A16 2.08876 0.00004 -0.00015 0.00009 -0.00005 2.08871 A17 2.11602 -0.00017 -0.00125 -0.00006 -0.00131 2.11471 A18 2.07840 0.00012 0.00140 -0.00003 0.00136 2.07976 A19 2.08840 -0.00004 0.00008 -0.00022 -0.00013 2.08828 A20 2.07264 -0.00007 -0.00130 0.00048 -0.00083 2.07182 A21 2.12183 0.00012 0.00124 -0.00027 0.00096 2.12279 A22 2.11880 -0.00018 -0.00086 -0.00027 -0.00116 2.11764 A23 2.12723 0.00005 -0.00001 0.00027 0.00023 2.12746 A24 2.03566 0.00011 0.00042 -0.00003 0.00035 2.03602 D1 0.00691 0.00000 -0.00579 0.00004 -0.00575 0.00116 D2 3.13344 -0.00004 -0.00497 0.00019 -0.00478 3.12866 D3 2.11483 0.00008 -0.01038 0.00084 -0.00955 2.10529 D4 -1.04183 0.00004 -0.00957 0.00100 -0.00857 -1.05040 D5 -2.20207 0.00007 -0.01011 0.00081 -0.00930 -2.21138 D6 0.92445 0.00002 -0.00929 0.00096 -0.00833 0.91612 D7 -0.00116 0.00002 0.00897 0.00095 0.00992 0.00876 D8 -3.11641 -0.00000 0.00828 0.00109 0.00937 -3.10703 D9 -2.10591 0.00010 0.01427 0.00021 0.01450 -2.09141 D10 1.06203 0.00009 0.01358 0.00036 0.01396 1.07599 D11 2.21401 0.00004 0.01411 -0.00004 0.01404 2.22805 D12 -0.90124 0.00002 0.01342 0.00010 0.01350 -0.88774 D13 -0.01135 -0.00002 0.00024 -0.00106 -0.00082 -0.01217 D14 3.12928 -0.00003 0.00150 -0.00076 0.00074 3.13002 D15 -3.13695 0.00003 -0.00063 -0.00123 -0.00186 -3.13881 D16 0.00368 0.00002 0.00063 -0.00093 -0.00030 0.00338 D17 0.01044 0.00002 0.00262 0.00118 0.00380 0.01423 D18 -3.12941 0.00001 0.00289 -0.00032 0.00258 -3.12684 D19 -3.13021 0.00003 0.00138 0.00088 0.00226 -3.12794 D20 0.01313 0.00002 0.00166 -0.00061 0.00104 0.01417 D21 -0.00461 -0.00001 0.00077 -0.00016 0.00062 -0.00399 D22 -3.13972 0.00000 -0.00167 0.00005 -0.00161 -3.14133 D23 3.13524 0.00001 0.00050 0.00135 0.00185 3.13709 D24 0.00012 0.00002 -0.00194 0.00155 -0.00039 -0.00026 D25 0.00020 -0.00001 -0.00666 -0.00089 -0.00755 -0.00735 D26 3.11468 0.00000 -0.00599 -0.00103 -0.00702 3.10766 D27 3.13545 -0.00002 -0.00429 -0.00109 -0.00537 3.13008 D28 -0.03325 -0.00001 -0.00362 -0.00122 -0.00484 -0.03809 D29 3.12541 0.00013 0.00755 0.00019 0.00774 3.13314 D30 -0.07687 -0.00009 -0.00248 -0.00047 -0.00295 -0.07982 D31 0.01068 0.00011 0.00686 0.00034 0.00720 0.01788 D32 3.09159 -0.00010 -0.00316 -0.00033 -0.00349 3.08810 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.022163 0.001800 NO RMS Displacement 0.006592 0.001200 NO Predicted change in Energy=-2.356368D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006056 -0.014470 -0.002256 2 6 0 -0.004027 0.046468 1.484702 3 6 0 1.145591 0.029449 2.187031 4 6 0 2.413140 -0.064476 1.500948 5 6 0 2.523209 -0.123284 0.139744 6 6 0 1.350117 -0.097243 -0.663038 7 7 0 1.412709 -0.113763 -1.973833 8 1 0 2.303219 -0.161286 -2.459341 9 1 0 0.577346 -0.141397 -2.550572 10 1 0 3.492077 -0.193675 -0.342444 11 1 0 3.319857 -0.089840 2.097699 12 1 0 1.137923 0.084958 3.269586 13 1 0 -0.974165 0.118516 1.963299 14 35 0 -1.046632 -1.644463 -0.533085 15 1 0 -0.583310 0.810444 -0.427005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488208 0.000000 3 C 2.474106 1.347286 0.000000 4 C 2.848620 2.419767 1.444373 0.000000 5 C 2.535584 2.867866 2.472356 1.366912 0.000000 6 C 1.510858 2.543059 2.860206 2.411209 1.421718 7 N 2.431023 3.740894 4.171889 3.616268 2.387574 8 H 3.375141 4.574060 4.792208 3.962997 2.608656 9 H 2.617323 4.081265 4.774618 4.448693 3.320318 10 H 3.519201 3.952072 3.457459 2.139834 1.084511 11 H 3.934107 3.382685 2.179368 1.085768 2.114085 12 H 3.467495 2.119278 1.084004 2.185541 3.429037 13 H 2.195069 1.084165 2.133391 3.423608 3.951638 14 Br 2.005356 2.831560 3.873868 4.313197 3.938330 15 H 1.092756 2.138656 3.229897 3.668950 3.292949 6 7 8 9 10 6 C 0.000000 7 N 1.312392 0.000000 8 H 2.034505 1.015374 0.000000 9 H 2.040075 1.015492 1.728397 0.000000 10 H 2.167965 2.644160 2.428103 3.657077 0.000000 11 H 3.391401 4.496127 4.669612 5.397263 2.448415 12 H 3.942557 5.254373 5.851423 5.851471 4.320467 13 H 3.513757 4.610004 5.511741 4.780143 5.035993 14 Br 2.855728 3.235298 4.139055 2.994456 4.768753 15 H 2.148894 2.689039 3.661516 2.600511 4.198116 11 12 13 14 15 11 H 0.000000 12 H 2.482884 0.000000 13 H 4.301175 2.483632 0.000000 14 Br 5.329550 4.714178 3.057004 0.000000 15 H 4.734908 4.141709 2.518945 2.500498 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.042577 -0.123687 0.745288 2 6 0 0.704092 -1.449827 0.609229 3 6 0 1.916382 -1.574646 0.034816 4 6 0 2.598447 -0.409983 -0.479538 5 6 0 2.081165 0.852979 -0.403395 6 6 0 0.811051 1.058071 0.201610 7 7 0 0.295109 2.258061 0.328901 8 1 0 0.780580 3.080749 -0.015318 9 1 0 -0.630979 2.405343 0.718635 10 1 0 2.621112 1.705494 -0.800685 11 1 0 3.567821 -0.547621 -0.948858 12 1 0 2.395367 -2.543341 -0.050434 13 1 0 0.162296 -2.299567 1.008995 14 35 0 -1.703759 -0.222484 -0.235531 15 1 0 -0.252679 0.062016 1.780881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3710780 1.0681004 0.8023622 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 560.8988647671 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 0.042577 -0.123687 0.745288 2 C 2 1.9255 1.100 0.704092 -1.449827 0.609229 3 C 3 1.9255 1.100 1.916382 -1.574646 0.034816 4 C 4 1.9255 1.100 2.598447 -0.409983 -0.479538 5 C 5 1.9255 1.100 2.081165 0.852979 -0.403395 6 C 6 1.9255 1.100 0.811051 1.058071 0.201610 7 N 7 1.8300 1.100 0.295109 2.258061 0.328901 8 H 8 1.4430 1.100 0.780580 3.080749 -0.015318 9 H 9 1.4430 1.100 -0.630979 2.405343 0.718635 10 H 10 1.4430 1.100 2.621112 1.705494 -0.800685 11 H 11 1.4430 1.100 3.567821 -0.547621 -0.948858 12 H 12 1.4430 1.100 2.395367 -2.543341 -0.050434 13 H 13 1.4430 1.100 0.162296 -2.299567 1.008995 14 Br 14 2.0945 1.100 -1.703759 -0.222484 -0.235531 15 H 15 1.4430 1.100 -0.252679 0.062016 1.780881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 6.93D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556778/Gau-26723.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000840 -0.000106 0.000656 Ang= 0.12 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= 5838075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1392. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 637 367. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1392. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1394 1271. Error on total polarization charges = 0.00622 SCF Done: E(RB3LYP) = -2859.12494899 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0066 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 -0.000025999 -0.000017039 -0.000012783 2 6 -0.000013485 -0.000019371 0.000005002 3 6 0.000049170 -0.000013936 -0.000027414 4 6 -0.000025988 0.000039336 0.000027026 5 6 -0.000003262 0.000002965 -0.000005819 6 6 0.000053124 -0.000030832 -0.000065056 7 7 -0.000043050 0.000073243 0.000068756 8 1 0.000005955 -0.000024868 0.000016157 9 1 0.000005431 -0.000007673 -0.000001548 10 1 -0.000015779 -0.000032404 0.000031250 11 1 -0.000004204 -0.000035944 -0.000020425 12 1 -0.000019012 0.000010456 -0.000009702 13 1 0.000010741 0.000008947 -0.000007808 14 35 -0.000000066 0.000032354 0.000004929 15 1 0.000026425 0.000014765 -0.000002565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073243 RMS 0.000028227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084658 RMS 0.000016350 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.12D-06 DEPred=-2.36D-06 R= 2.60D+00 TightC=F SS= 1.41D+00 RLast= 4.13D-02 DXNew= 6.8416D-01 1.2399D-01 Trust test= 2.60D+00 RLast= 4.13D-02 DXMaxT set to 4.07D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00120 0.01476 0.01696 0.01916 0.01975 Eigenvalues --- 0.02091 0.02198 0.02259 0.02431 0.02695 Eigenvalues --- 0.04317 0.06894 0.11729 0.14286 0.15182 Eigenvalues --- 0.15976 0.15999 0.16001 0.16015 0.16138 Eigenvalues --- 0.18407 0.22009 0.22174 0.23743 0.25734 Eigenvalues --- 0.31770 0.32828 0.34062 0.35211 0.35373 Eigenvalues --- 0.35429 0.35850 0.37792 0.40708 0.44981 Eigenvalues --- 0.45261 0.49213 0.54152 0.64752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-2.14438149D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05929 0.09079 -0.30781 0.19772 -0.01969 RFO-DIIS coefs: -0.02030 Iteration 1 RMS(Cart)= 0.00044779 RMS(Int)= 0.00000562 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81231 -0.00001 0.00002 -0.00004 -0.00002 2.81228 R2 2.85511 -0.00001 -0.00004 0.00002 -0.00001 2.85509 R3 3.78957 -0.00002 -0.00024 -0.00004 -0.00028 3.78929 R4 2.06501 -0.00001 -0.00002 0.00003 0.00001 2.06502 R5 2.54600 -0.00000 -0.00000 0.00001 0.00001 2.54601 R6 2.04877 -0.00001 -0.00008 0.00003 -0.00005 2.04872 R7 2.72947 -0.00004 -0.00016 -0.00000 -0.00016 2.72931 R8 2.04847 -0.00001 -0.00004 0.00002 -0.00002 2.04845 R9 2.58309 -0.00002 -0.00001 -0.00001 -0.00002 2.58307 R10 2.05180 -0.00001 -0.00007 0.00002 -0.00005 2.05176 R11 2.68666 -0.00001 -0.00013 0.00006 -0.00007 2.68659 R12 2.04943 -0.00003 -0.00008 -0.00000 -0.00008 2.04934 R13 2.48006 -0.00008 -0.00013 -0.00002 -0.00015 2.47992 R14 1.91878 -0.00000 -0.00005 0.00005 -0.00000 1.91878 R15 1.91900 -0.00000 -0.00006 0.00005 -0.00001 1.91899 A1 2.02418 -0.00001 0.00013 -0.00013 0.00002 2.02420 A2 1.87389 -0.00000 -0.00007 0.00019 0.00012 1.87401 A3 1.93711 0.00001 -0.00005 -0.00011 -0.00015 1.93697 A4 1.88123 0.00001 0.00048 -0.00021 0.00028 1.88151 A5 1.92360 -0.00001 -0.00058 0.00024 -0.00034 1.92326 A6 1.80965 0.00000 0.00008 0.00004 0.00011 1.80977 A7 2.11940 -0.00000 -0.00015 0.00010 -0.00004 2.11936 A8 2.02926 0.00000 0.00014 -0.00010 0.00004 2.02930 A9 2.13443 0.00000 -0.00000 -0.00000 -0.00000 2.13442 A10 2.09674 0.00001 0.00004 -0.00001 0.00003 2.09677 A11 2.11053 -0.00002 -0.00017 -0.00000 -0.00018 2.11036 A12 2.07591 0.00001 0.00014 0.00001 0.00015 2.07606 A13 2.14896 -0.00000 -0.00000 -0.00001 -0.00001 2.14895 A14 2.06384 0.00002 0.00020 -0.00001 0.00019 2.06403 A15 2.07039 -0.00002 -0.00020 0.00002 -0.00018 2.07020 A16 2.08871 0.00000 0.00009 -0.00005 0.00005 2.08876 A17 2.11471 -0.00002 -0.00031 0.00011 -0.00020 2.11451 A18 2.07976 0.00002 0.00021 -0.00006 0.00015 2.07992 A19 2.08828 -0.00000 -0.00017 0.00010 -0.00005 2.08823 A20 2.07182 -0.00003 -0.00004 -0.00006 -0.00011 2.07171 A21 2.12279 0.00003 0.00020 -0.00004 0.00015 2.12294 A22 2.11764 -0.00002 -0.00041 0.00019 -0.00024 2.11740 A23 2.12746 0.00001 0.00016 -0.00010 0.00005 2.12752 A24 2.03602 0.00001 0.00018 -0.00009 0.00008 2.03610 D1 0.00116 0.00000 0.00060 0.00019 0.00079 0.00196 D2 3.12866 -0.00000 0.00008 0.00017 0.00026 3.12892 D3 2.10529 0.00001 0.00129 -0.00003 0.00126 2.10654 D4 -1.05040 0.00000 0.00077 -0.00004 0.00072 -1.04968 D5 -2.21138 0.00002 0.00131 0.00007 0.00138 -2.20999 D6 0.91612 0.00001 0.00079 0.00005 0.00085 0.91697 D7 0.00876 0.00000 -0.00034 -0.00000 -0.00034 0.00842 D8 -3.10703 0.00000 0.00004 -0.00001 0.00003 -3.10701 D9 -2.09141 0.00000 -0.00073 0.00000 -0.00073 -2.09213 D10 1.07599 0.00001 -0.00035 -0.00001 -0.00035 1.07563 D11 2.22805 -0.00000 -0.00078 -0.00005 -0.00083 2.22722 D12 -0.88774 0.00000 -0.00039 -0.00006 -0.00046 -0.88821 D13 -0.01217 -0.00000 -0.00057 -0.00008 -0.00065 -0.01282 D14 3.13002 -0.00001 -0.00035 -0.00027 -0.00062 3.12940 D15 -3.13881 0.00000 -0.00002 -0.00006 -0.00008 -3.13890 D16 0.00338 0.00000 0.00020 -0.00025 -0.00005 0.00333 D17 0.01423 -0.00000 0.00027 -0.00025 0.00002 0.01426 D18 -3.12684 0.00001 0.00061 0.00015 0.00077 -3.12607 D19 -3.12794 0.00000 0.00005 -0.00006 -0.00001 -3.12795 D20 0.01417 0.00002 0.00040 0.00034 0.00074 0.01490 D21 -0.00399 0.00001 -0.00001 0.00044 0.00042 -0.00356 D22 -3.14133 0.00001 0.00013 0.00059 0.00072 -3.14061 D23 3.13709 -0.00001 -0.00036 0.00004 -0.00032 3.13677 D24 -0.00026 -0.00000 -0.00022 0.00020 -0.00002 -0.00028 D25 -0.00735 -0.00001 0.00007 -0.00030 -0.00023 -0.00759 D26 3.10766 -0.00001 -0.00033 -0.00029 -0.00062 3.10704 D27 3.13008 -0.00001 -0.00007 -0.00045 -0.00053 3.12955 D28 -0.03809 -0.00002 -0.00047 -0.00045 -0.00091 -0.03900 D29 3.13314 0.00002 0.00084 -0.00024 0.00060 3.13374 D30 -0.07982 -0.00001 -0.00098 -0.00013 -0.00111 -0.08093 D31 0.01788 0.00002 0.00123 -0.00025 0.00098 0.01886 D32 3.08810 -0.00001 -0.00059 -0.00014 -0.00073 3.08737 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001671 0.001800 YES RMS Displacement 0.000448 0.001200 YES Predicted change in Energy=-9.638889D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5109 -DE/DX = 0.0 ! ! R3 R(1,14) 2.0054 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3473 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0842 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4444 -DE/DX = 0.0 ! ! R8 R(3,12) 1.084 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3669 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0858 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4217 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0845 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3124 -DE/DX = -0.0001 ! ! R14 R(7,8) 1.0154 -DE/DX = 0.0 ! ! R15 R(7,9) 1.0155 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.9769 -DE/DX = 0.0 ! ! A2 A(2,1,14) 107.3659 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.9883 -DE/DX = 0.0 ! ! A4 A(6,1,14) 107.7865 -DE/DX = 0.0 ! ! A5 A(6,1,15) 110.2142 -DE/DX = 0.0 ! ! A6 A(14,1,15) 103.6855 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.4329 -DE/DX = 0.0 ! ! A8 A(1,2,13) 116.2682 -DE/DX = 0.0 ! ! A9 A(3,2,13) 122.2937 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.1343 -DE/DX = 0.0 ! ! A11 A(2,3,12) 120.9247 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.9409 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.1262 -DE/DX = 0.0 ! ! A14 A(3,4,11) 118.2494 -DE/DX = 0.0 ! ! A15 A(5,4,11) 118.6245 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6743 -DE/DX = 0.0 ! ! A17 A(4,5,10) 121.1638 -DE/DX = 0.0 ! ! A18 A(6,5,10) 119.1615 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.6495 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.7065 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.6269 -DE/DX = 0.0 ! ! A22 A(6,7,8) 121.3317 -DE/DX = 0.0 ! ! A23 A(6,7,9) 121.8946 -DE/DX = 0.0 ! ! A24 A(8,7,9) 116.6552 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0666 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 179.259 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 120.6239 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) -60.1836 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -126.7026 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) 52.4899 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.502 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -178.0199 -DE/DX = 0.0 ! ! D9 D(14,1,6,5) -119.8287 -DE/DX = 0.0 ! ! D10 D(14,1,6,7) 61.6494 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) 127.6579 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) -50.864 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.6974 -DE/DX = 0.0 ! ! D14 D(1,2,3,12) 179.3369 -DE/DX = 0.0 ! ! D15 D(13,2,3,4) -179.8407 -DE/DX = 0.0 ! ! D16 D(13,2,3,12) 0.1936 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.8156 -DE/DX = 0.0 ! ! D18 D(2,3,4,11) -179.1547 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) -179.218 -DE/DX = 0.0 ! ! D20 D(12,3,4,11) 0.8118 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.2284 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) -179.9852 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 179.7417 -DE/DX = 0.0 ! ! D24 D(11,4,5,10) -0.015 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.4213 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 178.0561 -DE/DX = 0.0 ! ! D27 D(10,5,6,1) 179.3403 -DE/DX = 0.0 ! ! D28 D(10,5,6,7) -2.1823 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 179.5159 -DE/DX = 0.0 ! ! D30 D(1,6,7,9) -4.5735 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 1.0245 -DE/DX = 0.0 ! ! D32 D(5,6,7,9) 176.9351 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006056 -0.014470 -0.002256 2 6 0 -0.004027 0.046468 1.484702 3 6 0 1.145591 0.029449 2.187031 4 6 0 2.413140 -0.064476 1.500948 5 6 0 2.523209 -0.123284 0.139744 6 6 0 1.350117 -0.097243 -0.663038 7 7 0 1.412709 -0.113763 -1.973833 8 1 0 2.303219 -0.161286 -2.459341 9 1 0 0.577346 -0.141397 -2.550572 10 1 0 3.492077 -0.193675 -0.342444 11 1 0 3.319857 -0.089840 2.097699 12 1 0 1.137923 0.084958 3.269586 13 1 0 -0.974165 0.118516 1.963299 14 35 0 -1.046632 -1.644463 -0.533085 15 1 0 -0.583310 0.810444 -0.427005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488208 0.000000 3 C 2.474106 1.347286 0.000000 4 C 2.848620 2.419767 1.444373 0.000000 5 C 2.535584 2.867866 2.472356 1.366912 0.000000 6 C 1.510858 2.543059 2.860206 2.411209 1.421718 7 N 2.431023 3.740894 4.171889 3.616268 2.387574 8 H 3.375141 4.574060 4.792208 3.962997 2.608656 9 H 2.617323 4.081265 4.774618 4.448693 3.320318 10 H 3.519201 3.952072 3.457459 2.139834 1.084511 11 H 3.934107 3.382685 2.179368 1.085768 2.114085 12 H 3.467495 2.119278 1.084004 2.185541 3.429037 13 H 2.195069 1.084165 2.133391 3.423608 3.951638 14 Br 2.005356 2.831560 3.873868 4.313197 3.938330 15 H 1.092756 2.138656 3.229897 3.668950 3.292949 6 7 8 9 10 6 C 0.000000 7 N 1.312392 0.000000 8 H 2.034505 1.015374 0.000000 9 H 2.040075 1.015492 1.728397 0.000000 10 H 2.167965 2.644160 2.428103 3.657077 0.000000 11 H 3.391401 4.496127 4.669612 5.397263 2.448415 12 H 3.942557 5.254373 5.851423 5.851471 4.320467 13 H 3.513757 4.610004 5.511741 4.780143 5.035993 14 Br 2.855728 3.235298 4.139055 2.994456 4.768753 15 H 2.148894 2.689039 3.661516 2.600511 4.198116 11 12 13 14 15 11 H 0.000000 12 H 2.482884 0.000000 13 H 4.301175 2.483632 0.000000 14 Br 5.329550 4.714178 3.057004 0.000000 15 H 4.734908 4.141709 2.518945 2.500498 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.042577 -0.123687 0.745288 2 6 0 0.704092 -1.449827 0.609229 3 6 0 1.916382 -1.574646 0.034816 4 6 0 2.598447 -0.409983 -0.479538 5 6 0 2.081165 0.852979 -0.403395 6 6 0 0.811051 1.058071 0.201610 7 7 0 0.295109 2.258061 0.328901 8 1 0 0.780580 3.080749 -0.015318 9 1 0 -0.630979 2.405343 0.718635 10 1 0 2.621112 1.705494 -0.800685 11 1 0 3.567821 -0.547621 -0.948858 12 1 0 2.395367 -2.543341 -0.050434 13 1 0 0.162296 -2.299567 1.008995 14 35 0 -1.703759 -0.222484 -0.235531 15 1 0 -0.252679 0.062016 1.780881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3710780 1.0681004 0.8023622 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.94051 -61.90230 -56.42341 -56.41896 -56.41878 Alpha occ. eigenvalues -- -14.43710 -10.33135 -10.30191 -10.26140 -10.24893 Alpha occ. eigenvalues -- -10.24036 -10.23338 -8.61310 -6.56810 -6.55359 Alpha occ. eigenvalues -- -6.55319 -2.68341 -2.67952 -2.67918 -2.66762 Alpha occ. eigenvalues -- -2.66762 -1.01567 -0.89924 -0.83763 -0.79171 Alpha occ. eigenvalues -- -0.75502 -0.67501 -0.66518 -0.59009 -0.58450 Alpha occ. eigenvalues -- -0.54089 -0.49756 -0.48913 -0.48061 -0.45825 Alpha occ. eigenvalues -- -0.41718 -0.40147 -0.39363 -0.36423 -0.31253 Alpha occ. eigenvalues -- -0.30912 -0.27701 Alpha virt. eigenvalues -- -0.14291 -0.03641 -0.02854 0.05408 0.06770 Alpha virt. eigenvalues -- 0.08110 0.09621 0.12962 0.13989 0.14998 Alpha virt. eigenvalues -- 0.15926 0.18760 0.21334 0.24011 0.26948 Alpha virt. eigenvalues -- 0.28366 0.31119 0.37336 0.39428 0.41523 Alpha virt. eigenvalues -- 0.42789 0.44376 0.45109 0.46405 0.47720 Alpha virt. eigenvalues -- 0.48313 0.49105 0.51745 0.52822 0.54505 Alpha virt. eigenvalues -- 0.55214 0.56324 0.58344 0.58919 0.60247 Alpha virt. eigenvalues -- 0.60333 0.64204 0.68815 0.70124 0.75852 Alpha virt. eigenvalues -- 0.77941 0.80069 0.81390 0.82549 0.82872 Alpha virt. eigenvalues -- 0.84185 0.85401 0.88418 0.90063 0.92844 Alpha virt. eigenvalues -- 0.93891 0.95472 1.00823 1.03504 1.06688 Alpha virt. eigenvalues -- 1.12261 1.18805 1.21413 1.29278 1.30749 Alpha virt. eigenvalues -- 1.34670 1.40267 1.42645 1.44353 1.45999 Alpha virt. eigenvalues -- 1.52321 1.58190 1.62304 1.66997 1.67596 Alpha virt. eigenvalues -- 1.76652 1.78828 1.84057 1.89151 1.90837 Alpha virt. eigenvalues -- 1.92358 1.94856 1.98307 2.04507 2.08614 Alpha virt. eigenvalues -- 2.14048 2.16962 2.17841 2.19496 2.26923 Alpha virt. eigenvalues -- 2.29524 2.40479 2.41787 2.50294 2.54631 Alpha virt. eigenvalues -- 2.55088 2.60068 2.62218 2.68243 2.78337 Alpha virt. eigenvalues -- 2.80952 3.03806 3.24353 3.78192 4.02459 Alpha virt. eigenvalues -- 4.07654 4.12977 4.29426 4.33273 4.63858 Alpha virt. eigenvalues -- 8.60514 73.26098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.238539 0.329990 -0.029968 -0.039514 -0.036265 0.316930 2 C 0.329990 4.933832 0.615533 -0.014711 -0.035982 -0.017191 3 C -0.029968 0.615533 4.818264 0.449183 -0.045763 -0.024233 4 C -0.039514 -0.014711 0.449183 4.841356 0.558633 0.005439 5 C -0.036265 -0.035982 -0.045763 0.558633 4.931235 0.480331 6 C 0.316930 -0.017191 -0.024233 0.005439 0.480331 4.570050 7 N -0.066410 0.004704 0.000411 0.004111 -0.057993 0.380927 8 H 0.003976 -0.000087 0.000014 0.000079 -0.004251 -0.020900 9 H -0.006025 0.000276 -0.000033 -0.000086 0.003711 -0.024302 10 H 0.004458 -0.000286 0.004232 -0.030552 0.367031 -0.043326 11 H 0.000249 0.004868 -0.036071 0.362969 -0.035062 0.004322 12 H 0.005368 -0.040105 0.371756 -0.038427 0.004892 -0.000088 13 H -0.042770 0.367082 -0.026535 0.004029 0.000374 0.003261 14 Br 0.249421 -0.045866 0.001683 -0.001291 0.005210 -0.042742 15 H 0.358807 -0.029414 0.001235 0.000001 0.002559 -0.030647 7 8 9 10 11 12 1 C -0.066410 0.003976 -0.006025 0.004458 0.000249 0.005368 2 C 0.004704 -0.000087 0.000276 -0.000286 0.004868 -0.040105 3 C 0.000411 0.000014 -0.000033 0.004232 -0.036071 0.371756 4 C 0.004111 0.000079 -0.000086 -0.030552 0.362969 -0.038427 5 C -0.057993 -0.004251 0.003711 0.367031 -0.035062 0.004892 6 C 0.380927 -0.020900 -0.024302 -0.043326 0.004322 -0.000088 7 N 6.826475 0.311130 0.310089 -0.005890 -0.000116 0.000002 8 H 0.311130 0.300350 -0.016919 0.004120 -0.000009 -0.000000 9 H 0.310089 -0.016919 0.304706 -0.000121 0.000003 -0.000000 10 H -0.005890 0.004120 -0.000121 0.493273 -0.005229 -0.000086 11 H -0.000116 -0.000009 0.000003 -0.005229 0.490054 -0.004495 12 H 0.000002 -0.000000 -0.000000 -0.000086 -0.004495 0.505944 13 H -0.000077 0.000002 -0.000002 0.000008 -0.000122 -0.004973 14 Br -0.013057 -0.000046 0.009292 -0.000078 -0.000004 -0.000161 15 H -0.005122 -0.000127 0.001126 -0.000090 0.000008 -0.000116 13 14 15 1 C -0.042770 0.249421 0.358807 2 C 0.367082 -0.045866 -0.029414 3 C -0.026535 0.001683 0.001235 4 C 0.004029 -0.001291 0.000001 5 C 0.000374 0.005210 0.002559 6 C 0.003261 -0.042742 -0.030647 7 N -0.000077 -0.013057 -0.005122 8 H 0.000002 -0.000046 -0.000127 9 H -0.000002 0.009292 0.001126 10 H 0.000008 -0.000078 -0.000090 11 H -0.000122 -0.000004 0.000008 12 H -0.004973 -0.000161 -0.000116 13 H 0.483576 0.000238 -0.002152 14 Br 0.000238 34.903871 -0.032971 15 H -0.002152 -0.032971 0.448038 Mulliken charges: 1 1 C -0.286787 2 C -0.072644 3 C -0.099709 4 C -0.101219 5 C -0.138662 6 C 0.442168 7 N -0.689184 8 H 0.422668 9 H 0.418285 10 H 0.212535 11 H 0.218634 12 H 0.200489 13 H 0.218060 14 Br -0.033501 15 H 0.288865 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002078 2 C 0.145416 3 C 0.100780 4 C 0.117416 5 C 0.073874 6 C 0.442168 7 N 0.151769 14 Br -0.033501 Electronic spatial extent (au): = 1340.5492 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1077 Y= 4.3884 Z= 1.7308 Tot= 6.9528 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5087 YY= -32.9808 ZZ= -54.3580 XY= -0.8385 XZ= -4.4874 YZ= 0.0460 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4405 YY= 9.9684 ZZ= -11.4089 XY= -0.8385 XZ= -4.4874 YZ= 0.0460 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.4772 YYY= 42.4906 ZZZ= -0.5066 XYY= 1.1218 XXY= -1.5195 XXZ= -18.6756 XZZ= -18.6615 YZZ= 1.0993 YYZ= 2.9730 XYZ= -3.2935 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -785.6817 YYYY= -311.9351 ZZZZ= -123.1967 XXXY= -3.7343 XXXZ= -24.7272 YYYX= 18.6781 YYYZ= -0.2776 ZZZX= 6.3420 ZZZY= 4.2068 XXYY= -198.9692 XXZZ= -171.6735 YYZZ= -105.0726 XXYZ= 3.8562 YYXZ= -10.5218 ZZXY= 4.6141 N-N= 5.608988647671D+02 E-N=-7.905745625608D+03 KE= 2.840494302458D+03 B after Tr= -0.021875 0.137474 -0.061048 Rot= 0.999701 -0.009341 0.005259 0.021999 Ang= -2.80 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,5,B5,4,A4,3,D3,0 N,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,7,B8,6,A7,5,D6,0 H,5,B9,4,A8,3,D7,0 H,4,B10,3,A9,2,D8,0 H,3,B11,2,A10,1,D9,0 H,2,B12,3,A11,4,D10,0 Br,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.48820795 B2=1.34728575 B3=1.44437255 B4=1.3669124 B5=1.42171822 B6=1.3123923 B7=1.01537395 B8=1.01549154 B9=1.08451106 B10=1.08576766 B11=1.08400377 B12=1.08416469 B13=2.00535599 B14=1.09275603 A1=121.43293432 A2=120.1343431 A3=123.12615004 A4=119.67425467 A5=121.62690097 A6=121.33174575 A7=121.89458376 A8=121.16378295 A9=118.24937128 A10=120.92472355 A11=122.29373409 A12=107.36592244 A13=110.98833397 D1=-0.69735752 D2=0.81557621 D3=-0.22839561 D4=178.05607 D5=1.02451167 D6=176.93511876 D7=-179.98515433 D8=-179.15466508 D9=179.33689322 D10=-179.84067697 D11=120.62394911 D12=-126.70256436 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C6H7Br1N1(1+)\BESSELMAN\14-J an-2021\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Co nnectivity\\C6H7NBr(+1) ortho-brominated arenium cation in water\\1,1\ C,-0.0060563479,-0.014469665,-0.0022560891\C,-0.0040273985,0.046468144 3,1.4847023368\C,1.1455913227,0.0294488781,2.1870313337\C,2.4131400834 ,-0.0644758496,1.5009480009\C,2.5232090718,-0.1232842547,0.1397441574\ C,1.3501170716,-0.0972425505,-0.6630383091\N,1.4127094244,-0.113763150 9,-1.9738330403\H,2.3032191638,-0.1612862435,-2.4593412492\H,0.5773460 162,-0.1413965473,-2.550571668\H,3.4920765587,-0.1936745033,-0.3424438 299\H,3.3198573972,-0.0898402319,2.0976990115\H,1.1379226381,0.0849578 054,3.2695857751\H,-0.9741652564,0.1185159609,1.9632989516\Br,-1.04663 15698,-1.6444625929,-0.5330846183\H,-0.5833096287,0.8104443426,-0.4270 045682\\Version=ES64L-G16RevC.01\State=1-A\HF=-2859.124949\RMSD=5.257e -09\RMSF=2.823e-05\Dipole=2.0889091,1.5865081,-0.7759775\Quadrupole=2. 4328841,-9.2786711,6.845787,1.7457343,-1.731212,-0.2193257\PG=C01 [X(C 6H7Br1N1)]\\@ The archive entry for this job was punched. THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 31 minutes 39.1 seconds. Elapsed time: 0 days 0 hours 2 minutes 42.4 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 14 05:03:51 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-13362/556778/Gau-26723.chk" ---------------------------------------------------- C6H7NBr(+1) ortho-brominated arenium cation in water ---------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0060563479,-0.014469665,-0.0022560891 C,0,-0.0040273985,0.0464681443,1.4847023368 C,0,1.1455913227,0.0294488781,2.1870313337 C,0,2.4131400834,-0.0644758496,1.5009480009 C,0,2.5232090718,-0.1232842547,0.1397441574 C,0,1.3501170716,-0.0972425505,-0.6630383091 N,0,1.4127094244,-0.1137631509,-1.9738330403 H,0,2.3032191638,-0.1612862435,-2.4593412492 H,0,0.5773460162,-0.1413965473,-2.550571668 H,0,3.4920765587,-0.1936745033,-0.3424438299 H,0,3.3198573972,-0.0898402319,2.0976990115 H,0,1.1379226381,0.0849578054,3.2695857751 H,0,-0.9741652564,0.1185159609,1.9632989516 Br,0,-1.0466315698,-1.6444625929,-0.5330846183 H,0,-0.5833096287,0.8104443426,-0.4270045682 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5109 calculate D2E/DX2 analytically ! ! R3 R(1,14) 2.0054 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0928 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3473 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0842 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4444 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.084 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3669 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0858 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4217 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0845 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3124 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0154 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.0155 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.9769 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 107.3659 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.9883 calculate D2E/DX2 analytically ! ! A4 A(6,1,14) 107.7865 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 110.2142 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 103.6855 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.4329 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 116.2682 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 122.2937 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.1343 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 120.9247 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 118.9409 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 123.1262 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 118.2494 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 118.6245 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.6743 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 121.1638 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 119.1615 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.6495 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 118.7065 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 121.6269 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 121.3317 calculate D2E/DX2 analytically ! ! A23 A(6,7,9) 121.8946 calculate D2E/DX2 analytically ! ! A24 A(8,7,9) 116.6552 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0666 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 179.259 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 120.6239 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) -60.1836 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) -126.7026 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,13) 52.4899 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.502 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -178.0199 calculate D2E/DX2 analytically ! ! D9 D(14,1,6,5) -119.8287 calculate D2E/DX2 analytically ! ! D10 D(14,1,6,7) 61.6494 calculate D2E/DX2 analytically ! ! D11 D(15,1,6,5) 127.6579 calculate D2E/DX2 analytically ! ! D12 D(15,1,6,7) -50.864 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -0.6974 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,12) 179.3369 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,4) -179.8407 calculate D2E/DX2 analytically ! ! D16 D(13,2,3,12) 0.1936 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.8156 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,11) -179.1547 calculate D2E/DX2 analytically ! ! D19 D(12,3,4,5) -179.218 calculate D2E/DX2 analytically ! ! D20 D(12,3,4,11) 0.8118 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.2284 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,10) -179.9852 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 179.7417 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,10) -0.015 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) -0.4213 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 178.0561 calculate D2E/DX2 analytically ! ! D27 D(10,5,6,1) 179.3403 calculate D2E/DX2 analytically ! ! D28 D(10,5,6,7) -2.1823 calculate D2E/DX2 analytically ! ! D29 D(1,6,7,8) 179.5159 calculate D2E/DX2 analytically ! ! D30 D(1,6,7,9) -4.5735 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) 1.0245 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,9) 176.9351 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 -0.006056 -0.014470 -0.002256 2 6 0 -0.004027 0.046468 1.484702 3 6 0 1.145591 0.029449 2.187031 4 6 0 2.413140 -0.064476 1.500948 5 6 0 2.523209 -0.123284 0.139744 6 6 0 1.350117 -0.097243 -0.663038 7 7 0 1.412709 -0.113763 -1.973833 8 1 0 2.303219 -0.161286 -2.459341 9 1 0 0.577346 -0.141397 -2.550572 10 1 0 3.492077 -0.193675 -0.342444 11 1 0 3.319857 -0.089840 2.097699 12 1 0 1.137923 0.084958 3.269586 13 1 0 -0.974165 0.118516 1.963299 14 35 0 -1.046632 -1.644463 -0.533085 15 1 0 -0.583310 0.810444 -0.427005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488208 0.000000 3 C 2.474106 1.347286 0.000000 4 C 2.848620 2.419767 1.444373 0.000000 5 C 2.535584 2.867866 2.472356 1.366912 0.000000 6 C 1.510858 2.543059 2.860206 2.411209 1.421718 7 N 2.431023 3.740894 4.171889 3.616268 2.387574 8 H 3.375141 4.574060 4.792208 3.962997 2.608656 9 H 2.617323 4.081265 4.774618 4.448693 3.320318 10 H 3.519201 3.952072 3.457459 2.139834 1.084511 11 H 3.934107 3.382685 2.179368 1.085768 2.114085 12 H 3.467495 2.119278 1.084004 2.185541 3.429037 13 H 2.195069 1.084165 2.133391 3.423608 3.951638 14 Br 2.005356 2.831560 3.873868 4.313197 3.938330 15 H 1.092756 2.138656 3.229897 3.668950 3.292949 6 7 8 9 10 6 C 0.000000 7 N 1.312392 0.000000 8 H 2.034505 1.015374 0.000000 9 H 2.040075 1.015492 1.728397 0.000000 10 H 2.167965 2.644160 2.428103 3.657077 0.000000 11 H 3.391401 4.496127 4.669612 5.397263 2.448415 12 H 3.942557 5.254373 5.851423 5.851471 4.320467 13 H 3.513757 4.610004 5.511741 4.780143 5.035993 14 Br 2.855728 3.235298 4.139055 2.994456 4.768753 15 H 2.148894 2.689039 3.661516 2.600511 4.198116 11 12 13 14 15 11 H 0.000000 12 H 2.482884 0.000000 13 H 4.301175 2.483632 0.000000 14 Br 5.329550 4.714178 3.057004 0.000000 15 H 4.734908 4.141709 2.518945 2.500498 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.042577 -0.123687 0.745288 2 6 0 0.704092 -1.449827 0.609229 3 6 0 1.916382 -1.574646 0.034816 4 6 0 2.598447 -0.409983 -0.479538 5 6 0 2.081165 0.852979 -0.403395 6 6 0 0.811051 1.058071 0.201610 7 7 0 0.295109 2.258061 0.328901 8 1 0 0.780580 3.080749 -0.015318 9 1 0 -0.630979 2.405343 0.718635 10 1 0 2.621112 1.705494 -0.800685 11 1 0 3.567821 -0.547621 -0.948858 12 1 0 2.395367 -2.543341 -0.050434 13 1 0 0.162296 -2.299567 1.008995 14 35 0 -1.703759 -0.222484 -0.235531 15 1 0 -0.252679 0.062016 1.780881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3710780 1.0681004 0.8023622 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 560.8988647671 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 0.042577 -0.123687 0.745288 2 C 2 1.9255 1.100 0.704092 -1.449827 0.609229 3 C 3 1.9255 1.100 1.916382 -1.574646 0.034816 4 C 4 1.9255 1.100 2.598447 -0.409983 -0.479538 5 C 5 1.9255 1.100 2.081165 0.852979 -0.403395 6 C 6 1.9255 1.100 0.811051 1.058071 0.201610 7 N 7 1.8300 1.100 0.295109 2.258061 0.328901 8 H 8 1.4430 1.100 0.780580 3.080749 -0.015318 9 H 9 1.4430 1.100 -0.630979 2.405343 0.718635 10 H 10 1.4430 1.100 2.621112 1.705494 -0.800685 11 H 11 1.4430 1.100 3.567821 -0.547621 -0.948858 12 H 12 1.4430 1.100 2.395367 -2.543341 -0.050434 13 H 13 1.4430 1.100 0.162296 -2.299567 1.008995 14 Br 14 2.0945 1.100 -1.703759 -0.222484 -0.235531 15 H 15 1.4430 1.100 -0.252679 0.062016 1.780881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 6.93D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556778/Gau-26723.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= 5838075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1392. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 637 367. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1392. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1394 1271. Error on total polarization charges = 0.00622 SCF Done: E(RB3LYP) = -2859.12494898 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 149 NOA= 42 NOB= 42 NVA= 107 NVB= 107 **** Warning!!: The largest alpha MO coefficient is 0.19716279D+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=74138415. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 9.36D-15 2.08D-09 XBig12= 1.68D+02 1.02D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 9.36D-15 2.08D-09 XBig12= 1.32D+01 4.84D-01. 45 vectors produced by pass 2 Test12= 9.36D-15 2.08D-09 XBig12= 2.55D-01 9.97D-02. 45 vectors produced by pass 3 Test12= 9.36D-15 2.08D-09 XBig12= 9.96D-04 4.41D-03. 45 vectors produced by pass 4 Test12= 9.36D-15 2.08D-09 XBig12= 1.60D-06 1.47D-04. 29 vectors produced by pass 5 Test12= 9.36D-15 2.08D-09 XBig12= 1.33D-09 4.72D-06. 3 vectors produced by pass 6 Test12= 9.36D-15 2.08D-09 XBig12= 1.29D-12 1.25D-07. 1 vectors produced by pass 7 Test12= 9.36D-15 2.08D-09 XBig12= 1.31D-15 6.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 258 with 48 vectors. Isotropic polarizability for W= 0.000000 110.68 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.94051 -61.90230 -56.42341 -56.41896 -56.41878 Alpha occ. eigenvalues -- -14.43710 -10.33135 -10.30191 -10.26140 -10.24893 Alpha occ. eigenvalues -- -10.24036 -10.23338 -8.61310 -6.56810 -6.55359 Alpha occ. eigenvalues -- -6.55319 -2.68341 -2.67952 -2.67918 -2.66762 Alpha occ. eigenvalues -- -2.66762 -1.01567 -0.89924 -0.83763 -0.79171 Alpha occ. eigenvalues -- -0.75502 -0.67501 -0.66518 -0.59009 -0.58450 Alpha occ. eigenvalues -- -0.54089 -0.49756 -0.48913 -0.48061 -0.45825 Alpha occ. eigenvalues -- -0.41718 -0.40147 -0.39363 -0.36423 -0.31253 Alpha occ. eigenvalues -- -0.30912 -0.27701 Alpha virt. eigenvalues -- -0.14291 -0.03641 -0.02854 0.05408 0.06770 Alpha virt. eigenvalues -- 0.08110 0.09621 0.12962 0.13989 0.14998 Alpha virt. eigenvalues -- 0.15926 0.18760 0.21334 0.24011 0.26948 Alpha virt. eigenvalues -- 0.28366 0.31119 0.37336 0.39428 0.41523 Alpha virt. eigenvalues -- 0.42789 0.44376 0.45109 0.46405 0.47720 Alpha virt. eigenvalues -- 0.48313 0.49105 0.51745 0.52822 0.54505 Alpha virt. eigenvalues -- 0.55214 0.56324 0.58344 0.58919 0.60247 Alpha virt. eigenvalues -- 0.60333 0.64204 0.68815 0.70124 0.75852 Alpha virt. eigenvalues -- 0.77941 0.80069 0.81390 0.82549 0.82872 Alpha virt. eigenvalues -- 0.84185 0.85401 0.88418 0.90063 0.92844 Alpha virt. eigenvalues -- 0.93891 0.95472 1.00823 1.03504 1.06688 Alpha virt. eigenvalues -- 1.12261 1.18805 1.21413 1.29278 1.30749 Alpha virt. eigenvalues -- 1.34670 1.40267 1.42645 1.44353 1.45999 Alpha virt. eigenvalues -- 1.52321 1.58190 1.62304 1.66997 1.67596 Alpha virt. eigenvalues -- 1.76652 1.78828 1.84057 1.89151 1.90837 Alpha virt. eigenvalues -- 1.92358 1.94856 1.98307 2.04507 2.08614 Alpha virt. eigenvalues -- 2.14048 2.16962 2.17841 2.19496 2.26923 Alpha virt. eigenvalues -- 2.29524 2.40479 2.41787 2.50294 2.54631 Alpha virt. eigenvalues -- 2.55088 2.60068 2.62218 2.68243 2.78337 Alpha virt. eigenvalues -- 2.80952 3.03806 3.24353 3.78192 4.02459 Alpha virt. eigenvalues -- 4.07654 4.12977 4.29426 4.33273 4.63858 Alpha virt. eigenvalues -- 8.60514 73.26098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.238538 0.329990 -0.029968 -0.039514 -0.036265 0.316930 2 C 0.329990 4.933832 0.615533 -0.014711 -0.035982 -0.017191 3 C -0.029968 0.615533 4.818263 0.449183 -0.045763 -0.024233 4 C -0.039514 -0.014711 0.449183 4.841356 0.558633 0.005438 5 C -0.036265 -0.035982 -0.045763 0.558633 4.931236 0.480331 6 C 0.316930 -0.017191 -0.024233 0.005438 0.480331 4.570050 7 N -0.066410 0.004704 0.000411 0.004111 -0.057993 0.380927 8 H 0.003976 -0.000087 0.000014 0.000079 -0.004251 -0.020900 9 H -0.006025 0.000276 -0.000033 -0.000086 0.003711 -0.024302 10 H 0.004458 -0.000286 0.004232 -0.030552 0.367031 -0.043325 11 H 0.000249 0.004868 -0.036071 0.362969 -0.035062 0.004322 12 H 0.005368 -0.040105 0.371756 -0.038427 0.004892 -0.000088 13 H -0.042770 0.367082 -0.026535 0.004029 0.000374 0.003261 14 Br 0.249421 -0.045866 0.001683 -0.001291 0.005210 -0.042742 15 H 0.358807 -0.029414 0.001235 0.000001 0.002559 -0.030647 7 8 9 10 11 12 1 C -0.066410 0.003976 -0.006025 0.004458 0.000249 0.005368 2 C 0.004704 -0.000087 0.000276 -0.000286 0.004868 -0.040105 3 C 0.000411 0.000014 -0.000033 0.004232 -0.036071 0.371756 4 C 0.004111 0.000079 -0.000086 -0.030552 0.362969 -0.038427 5 C -0.057993 -0.004251 0.003711 0.367031 -0.035062 0.004892 6 C 0.380927 -0.020900 -0.024302 -0.043325 0.004322 -0.000088 7 N 6.826475 0.311130 0.310089 -0.005890 -0.000116 0.000002 8 H 0.311130 0.300350 -0.016919 0.004120 -0.000009 -0.000000 9 H 0.310089 -0.016919 0.304706 -0.000121 0.000003 -0.000000 10 H -0.005890 0.004120 -0.000121 0.493272 -0.005229 -0.000086 11 H -0.000116 -0.000009 0.000003 -0.005229 0.490054 -0.004495 12 H 0.000002 -0.000000 -0.000000 -0.000086 -0.004495 0.505944 13 H -0.000077 0.000002 -0.000002 0.000008 -0.000122 -0.004973 14 Br -0.013057 -0.000046 0.009292 -0.000078 -0.000004 -0.000161 15 H -0.005122 -0.000127 0.001126 -0.000090 0.000008 -0.000116 13 14 15 1 C -0.042770 0.249421 0.358807 2 C 0.367082 -0.045866 -0.029414 3 C -0.026535 0.001683 0.001235 4 C 0.004029 -0.001291 0.000001 5 C 0.000374 0.005210 0.002559 6 C 0.003261 -0.042742 -0.030647 7 N -0.000077 -0.013057 -0.005122 8 H 0.000002 -0.000046 -0.000127 9 H -0.000002 0.009292 0.001126 10 H 0.000008 -0.000078 -0.000090 11 H -0.000122 -0.000004 0.000008 12 H -0.004973 -0.000161 -0.000116 13 H 0.483576 0.000238 -0.002152 14 Br 0.000238 34.903872 -0.032971 15 H -0.002152 -0.032971 0.448038 Mulliken charges: 1 1 C -0.286786 2 C -0.072645 3 C -0.099709 4 C -0.101219 5 C -0.138662 6 C 0.442168 7 N -0.689184 8 H 0.422668 9 H 0.418285 10 H 0.212535 11 H 0.218634 12 H 0.200489 13 H 0.218060 14 Br -0.033501 15 H 0.288865 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002078 2 C 0.145415 3 C 0.100780 4 C 0.117416 5 C 0.073873 6 C 0.442168 7 N 0.151769 14 Br -0.033501 APT charges: 1 1 C 0.172219 2 C 0.038721 3 C -0.225461 4 C 0.587153 5 C -0.517319 6 C 0.952654 7 N -0.916863 8 H 0.362633 9 H 0.346443 10 H 0.079209 11 H 0.076415 12 H 0.075592 13 H 0.088196 14 Br -0.206226 15 H 0.086632 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.258851 2 C 0.126918 3 C -0.149869 4 C 0.663568 5 C -0.438110 6 C 0.952654 7 N -0.207787 14 Br -0.206226 Electronic spatial extent (au): = 1340.5492 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1077 Y= 4.3884 Z= 1.7308 Tot= 6.9528 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5087 YY= -32.9808 ZZ= -54.3580 XY= -0.8385 XZ= -4.4875 YZ= 0.0460 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4405 YY= 9.9684 ZZ= -11.4089 XY= -0.8385 XZ= -4.4875 YZ= 0.0460 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.4772 YYY= 42.4906 ZZZ= -0.5066 XYY= 1.1218 XXY= -1.5195 XXZ= -18.6756 XZZ= -18.6615 YZZ= 1.0993 YYZ= 2.9730 XYZ= -3.2935 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -785.6817 YYYY= -311.9350 ZZZZ= -123.1967 XXXY= -3.7343 XXXZ= -24.7272 YYYX= 18.6781 YYYZ= -0.2776 ZZZX= 6.3420 ZZZY= 4.2068 XXYY= -198.9691 XXZZ= -171.6735 YYZZ= -105.0726 XXYZ= 3.8562 YYXZ= -10.5218 ZZXY= 4.6141 N-N= 5.608988647671D+02 E-N=-7.905745626880D+03 KE= 2.840494302798D+03 Exact polarizability: 136.998 -10.513 133.637 -15.271 -2.068 61.404 Approx polarizability: 168.935 -17.168 171.470 -18.246 -0.794 80.221 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 --- -15.8685 -0.0131 -0.0074 0.0100 12.9634 16.5522 Low frequencies --- 43.8998 177.8731 181.8319 Diagonal vibrational polarizability: 32.9894848 36.7759423 72.1545557 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 -- 38.0272 177.8193 181.8108 Red. masses -- 4.5968 4.6026 5.5517 Frc consts -- 0.0039 0.0857 0.1081 IR Inten -- 4.3261 9.1731 8.5701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.14 -0.01 0.06 0.12 -0.02 0.17 -0.07 2 6 -0.02 0.06 0.21 -0.10 0.02 0.00 -0.09 0.13 -0.06 3 6 -0.10 0.01 0.05 -0.22 -0.04 -0.22 -0.11 0.03 -0.08 4 6 -0.18 -0.04 -0.17 -0.12 -0.03 -0.03 0.02 -0.01 0.02 5 6 -0.15 -0.03 -0.17 0.03 0.03 0.21 0.14 0.03 0.08 6 6 -0.03 0.03 0.07 -0.02 0.04 0.08 0.11 0.13 -0.01 7 7 0.06 0.06 0.20 -0.13 0.03 -0.18 0.28 0.20 0.07 8 1 0.03 0.04 0.13 -0.14 -0.00 -0.27 0.43 0.15 0.17 9 1 0.16 0.11 0.41 -0.18 0.02 -0.31 0.30 0.31 0.06 10 1 -0.21 -0.06 -0.32 0.12 0.03 0.35 0.26 0.01 0.19 11 1 -0.27 -0.09 -0.33 -0.14 -0.04 -0.07 0.04 -0.07 0.08 12 1 -0.11 0.00 0.07 -0.34 -0.09 -0.44 -0.22 -0.02 -0.12 13 1 0.03 0.09 0.35 -0.13 0.04 0.01 -0.18 0.17 -0.09 14 35 0.07 -0.03 -0.06 0.10 -0.02 0.02 -0.07 -0.12 0.00 15 1 -0.12 0.11 0.09 -0.02 0.05 0.11 -0.03 0.20 -0.07 4 5 6 A A A Frequencies -- 303.2665 412.3462 442.7949 Red. masses -- 4.1128 2.6250 2.7680 Frc consts -- 0.2229 0.2630 0.3198 IR Inten -- 3.6155 3.8185 10.0762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.08 -0.05 -0.08 0.15 -0.06 -0.04 -0.14 2 6 -0.18 -0.02 -0.21 0.04 -0.06 -0.03 -0.03 -0.05 -0.12 3 6 -0.07 -0.02 0.05 0.05 0.02 -0.05 0.10 -0.03 0.17 4 6 0.00 -0.00 0.21 0.03 0.07 0.05 -0.13 -0.03 -0.11 5 6 -0.13 -0.02 -0.17 -0.15 -0.02 0.00 -0.03 0.00 0.12 6 6 -0.09 0.03 -0.13 -0.09 -0.06 0.10 -0.02 0.05 0.09 7 7 -0.03 0.05 0.06 0.15 0.07 -0.11 0.02 0.10 -0.04 8 1 -0.03 0.07 0.11 0.35 -0.16 -0.41 0.21 0.05 0.12 9 1 0.04 0.05 0.23 0.28 0.46 0.05 -0.10 0.18 -0.36 10 1 -0.11 -0.07 -0.23 -0.26 0.04 -0.01 -0.08 -0.04 -0.04 11 1 0.15 0.02 0.50 0.07 0.19 0.12 -0.32 -0.03 -0.51 12 1 -0.09 -0.03 0.03 0.05 0.04 -0.15 0.21 0.01 0.34 13 1 -0.36 -0.02 -0.45 0.08 -0.13 -0.14 -0.10 -0.04 -0.18 14 35 0.09 -0.01 0.04 -0.01 0.00 -0.01 0.03 -0.00 0.02 15 1 0.10 0.01 -0.03 -0.09 -0.17 0.16 0.01 -0.17 -0.09 7 8 9 A A A Frequencies -- 509.6519 525.8484 605.4377 Red. masses -- 3.9453 3.4520 5.5255 Frc consts -- 0.6038 0.5624 1.1933 IR Inten -- 16.9096 8.9369 8.5762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.13 0.18 0.08 0.17 -0.21 0.15 0.03 2 6 -0.19 0.06 -0.10 0.03 0.02 -0.11 0.09 0.33 -0.09 3 6 -0.07 0.22 0.12 0.09 -0.11 0.03 0.10 0.03 -0.05 4 6 0.06 0.08 -0.07 0.04 -0.10 0.05 0.23 -0.14 -0.10 5 6 0.10 0.06 -0.07 -0.01 -0.07 -0.06 -0.09 -0.27 0.09 6 6 0.14 -0.12 0.12 0.10 0.15 0.17 -0.15 -0.08 0.02 7 7 0.05 -0.19 -0.03 -0.11 0.10 0.01 -0.06 -0.04 0.02 8 1 -0.05 -0.18 -0.17 -0.38 0.15 -0.29 0.14 -0.01 0.39 9 1 -0.03 -0.26 -0.20 -0.14 -0.06 -0.00 -0.11 -0.02 -0.10 10 1 -0.15 0.10 -0.31 -0.08 -0.19 -0.43 -0.21 -0.19 0.11 11 1 -0.08 -0.12 -0.30 -0.04 -0.07 -0.13 0.23 0.03 -0.16 12 1 -0.14 0.19 0.08 -0.05 -0.17 -0.13 -0.21 -0.14 0.08 13 1 -0.24 -0.06 -0.43 -0.19 0.03 -0.37 0.11 0.29 -0.16 14 35 0.00 -0.01 0.00 -0.04 -0.01 -0.02 0.02 0.00 0.01 15 1 -0.08 -0.00 0.13 0.09 -0.10 0.17 -0.17 0.09 0.05 10 11 12 A A A Frequencies -- 616.2953 633.2398 751.1585 Red. masses -- 1.2657 1.1802 3.0972 Frc consts -- 0.2832 0.2788 1.0296 IR Inten -- 216.8964 62.1753 10.4312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.04 -0.01 0.06 -0.15 -0.05 -0.18 2 6 -0.02 0.01 -0.03 0.01 -0.03 0.04 0.01 -0.01 0.04 3 6 0.01 0.01 0.03 -0.00 -0.00 -0.01 -0.07 -0.01 -0.12 4 6 -0.01 -0.01 -0.04 0.00 0.02 0.03 0.07 0.00 0.08 5 6 0.03 0.00 0.03 0.00 0.02 -0.01 -0.00 -0.01 -0.10 6 6 0.02 0.01 0.03 0.00 0.00 -0.01 0.13 0.06 0.25 7 7 -0.06 -0.02 -0.10 -0.02 -0.00 -0.07 -0.04 0.03 -0.06 8 1 0.02 0.03 0.14 0.40 0.11 0.81 0.00 0.08 0.13 9 1 0.37 0.10 0.88 -0.05 0.01 -0.13 -0.04 -0.02 -0.05 10 1 0.08 0.01 0.10 -0.09 -0.02 -0.22 -0.17 -0.07 -0.47 11 1 -0.01 -0.02 -0.03 -0.05 -0.01 -0.07 0.11 -0.02 0.16 12 1 0.03 0.01 0.11 -0.06 -0.01 -0.20 0.04 0.03 0.14 13 1 -0.00 0.02 0.01 -0.07 -0.06 -0.14 0.24 0.03 0.45 14 35 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 15 1 0.00 -0.05 0.01 0.04 0.06 0.05 -0.34 -0.22 -0.20 13 14 15 A A A Frequencies -- 780.8011 797.6009 873.9573 Red. masses -- 1.4057 4.4028 1.5297 Frc consts -- 0.5049 1.6503 0.6884 IR Inten -- 109.0377 9.4725 7.0324 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.08 -0.21 -0.12 0.17 -0.02 0.02 -0.02 2 6 -0.05 0.02 -0.11 -0.07 -0.19 0.02 0.04 0.01 0.04 3 6 -0.03 0.01 -0.03 -0.01 0.06 0.02 0.04 -0.02 0.05 4 6 -0.03 -0.01 -0.03 0.19 -0.06 -0.15 -0.05 -0.00 -0.05 5 6 -0.03 -0.01 -0.03 0.17 -0.02 -0.08 -0.06 -0.00 -0.12 6 6 0.01 -0.01 0.03 -0.06 0.11 -0.09 0.06 0.01 0.09 7 7 0.00 -0.01 -0.01 -0.07 0.20 0.03 -0.00 -0.02 -0.03 8 1 0.13 0.01 0.22 -0.16 0.28 0.09 0.04 0.01 0.10 9 1 -0.08 -0.02 -0.19 -0.14 0.10 -0.07 -0.04 -0.06 -0.11 10 1 0.09 0.03 0.23 0.35 0.01 0.21 0.35 0.11 0.69 11 1 0.13 0.04 0.29 0.27 -0.22 0.05 0.12 0.07 0.29 12 1 0.24 0.09 0.57 0.03 0.06 0.16 -0.06 -0.05 -0.20 13 1 0.19 0.12 0.44 0.15 -0.38 -0.05 -0.17 -0.03 -0.34 14 35 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.19 -0.10 0.13 -0.16 -0.09 0.19 -0.16 0.02 -0.06 16 17 18 A A A Frequencies -- 946.3746 1000.1321 1010.2951 Red. masses -- 4.6756 2.4354 1.3298 Frc consts -- 2.4673 1.4353 0.7997 IR Inten -- 6.2311 16.7504 1.2904 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.11 -0.17 -0.02 -0.08 0.01 -0.02 -0.00 0.01 2 6 -0.09 -0.03 0.09 0.07 0.05 -0.05 -0.04 0.01 -0.09 3 6 -0.13 0.23 0.06 0.02 0.22 -0.00 0.04 -0.04 0.09 4 6 0.19 -0.03 -0.08 -0.16 -0.08 0.10 0.04 0.02 0.04 5 6 -0.09 -0.14 0.02 -0.02 -0.12 0.02 0.00 0.04 -0.06 6 6 -0.07 -0.01 0.09 0.05 0.03 -0.04 -0.01 -0.01 0.01 7 7 -0.07 0.07 0.02 0.03 0.03 -0.01 -0.01 -0.00 0.01 8 1 0.17 -0.11 -0.08 -0.17 0.18 0.06 0.07 -0.05 0.01 9 1 -0.04 0.38 -0.02 0.00 -0.24 0.03 -0.01 0.08 -0.02 10 1 -0.14 -0.00 0.26 0.27 -0.32 -0.01 0.10 0.10 0.19 11 1 0.18 -0.17 -0.07 -0.20 -0.25 0.10 -0.12 -0.04 -0.29 12 1 -0.39 0.13 -0.15 -0.01 0.26 -0.33 -0.31 -0.16 -0.51 13 1 -0.19 0.00 0.03 0.44 -0.15 0.00 0.23 0.14 0.58 14 35 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 1 0.20 -0.13 -0.21 0.06 -0.23 0.06 0.08 -0.08 0.05 19 20 21 A A A Frequencies -- 1033.7178 1043.2468 1097.4134 Red. masses -- 2.0964 1.4037 1.5587 Frc consts -- 1.3199 0.9001 1.1060 IR Inten -- 5.1887 3.5959 4.0816 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.13 0.01 0.00 -0.01 -0.00 -0.02 0.13 -0.01 2 6 0.08 0.16 0.00 -0.01 0.01 -0.02 -0.00 -0.08 -0.02 3 6 -0.04 -0.03 -0.01 0.03 -0.00 0.08 0.04 0.05 -0.02 4 6 -0.05 -0.04 0.04 -0.06 -0.02 -0.13 -0.03 -0.03 0.02 5 6 0.12 0.09 -0.07 0.05 0.03 0.06 0.05 -0.03 -0.02 6 6 -0.07 -0.02 0.00 -0.01 -0.00 0.01 -0.02 -0.01 0.05 7 7 -0.06 -0.00 0.04 -0.00 -0.00 0.00 -0.08 -0.04 0.04 8 1 0.30 -0.27 -0.11 0.03 -0.03 -0.01 0.31 -0.34 -0.12 9 1 -0.03 0.47 -0.06 -0.01 0.04 -0.03 -0.03 0.46 -0.04 10 1 0.26 0.01 -0.10 -0.17 -0.04 -0.37 0.17 -0.14 -0.09 11 1 -0.10 -0.29 0.02 0.35 0.10 0.70 -0.03 -0.20 0.07 12 1 -0.14 -0.10 0.24 -0.20 -0.08 -0.33 0.31 0.20 -0.16 13 1 -0.06 0.14 -0.24 0.03 0.05 0.11 0.12 -0.14 0.04 14 35 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 1 -0.05 -0.40 0.04 -0.01 -0.06 0.00 0.03 0.46 -0.05 22 23 24 A A A Frequencies -- 1127.7957 1207.4863 1217.9526 Red. masses -- 1.1514 1.0610 1.1337 Frc consts -- 0.8628 0.9114 0.9909 IR Inten -- 2.8870 18.9175 37.7217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.00 -0.04 0.01 -0.02 -0.00 -0.02 -0.02 0.01 2 6 0.02 0.00 0.04 0.00 -0.00 -0.01 -0.04 0.01 0.03 3 6 -0.01 -0.00 -0.00 -0.03 -0.00 0.01 0.02 0.01 -0.01 4 6 0.01 -0.00 -0.00 -0.01 0.03 -0.00 0.00 0.05 -0.01 5 6 -0.00 0.01 -0.01 -0.01 -0.02 0.00 0.02 -0.06 -0.00 6 6 0.02 0.00 0.04 0.03 0.02 -0.00 -0.00 0.02 -0.01 7 7 -0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.01 -0.01 0.01 8 1 -0.01 -0.00 -0.03 0.07 -0.08 -0.04 0.04 -0.05 -0.02 9 1 0.00 0.01 0.00 -0.00 0.09 -0.00 -0.01 0.03 -0.01 10 1 -0.02 0.03 0.00 0.25 -0.23 -0.09 0.38 -0.35 -0.13 11 1 0.03 -0.01 0.03 0.02 0.53 -0.08 0.02 0.48 -0.09 12 1 -0.05 -0.02 -0.00 -0.43 -0.22 0.25 0.26 0.14 -0.16 13 1 -0.03 -0.03 -0.09 0.35 -0.27 -0.12 -0.42 0.29 0.14 14 35 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 15 1 0.94 -0.01 0.28 0.01 0.23 -0.05 0.03 -0.24 0.06 25 26 27 A A A Frequencies -- 1350.5551 1388.8705 1442.9169 Red. masses -- 1.4627 1.6316 2.0722 Frc consts -- 1.5720 1.8543 2.5420 IR Inten -- 2.2305 33.3201 60.0066 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.17 0.02 -0.01 -0.08 0.01 -0.06 -0.03 0.04 2 6 -0.01 0.05 -0.04 -0.06 0.09 0.02 0.04 -0.08 -0.01 3 6 0.03 -0.01 -0.01 -0.02 -0.03 0.01 0.10 0.10 -0.07 4 6 -0.01 0.01 0.00 -0.02 -0.07 0.02 -0.02 -0.03 0.02 5 6 0.00 0.01 -0.01 0.02 -0.04 -0.01 -0.08 0.00 0.04 6 6 -0.01 -0.05 0.05 0.14 0.01 -0.07 0.17 0.08 -0.10 7 7 0.01 0.05 -0.01 -0.06 0.02 0.02 -0.04 -0.03 0.03 8 1 -0.14 0.15 0.02 0.07 -0.07 -0.03 0.18 -0.21 -0.06 9 1 0.01 -0.03 0.02 -0.03 0.30 -0.02 -0.02 0.22 -0.02 10 1 0.10 -0.07 -0.04 -0.45 0.35 0.18 -0.17 0.07 0.07 11 1 -0.01 -0.09 0.03 0.01 0.46 -0.07 -0.03 -0.14 0.03 12 1 0.04 -0.00 0.00 0.37 0.18 -0.21 -0.47 -0.21 0.27 13 1 -0.20 0.24 0.10 0.19 -0.12 -0.08 -0.47 0.33 0.20 14 35 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 0.07 0.87 -0.14 0.01 0.07 -0.01 -0.05 0.01 0.04 28 29 30 A A A Frequencies -- 1477.0397 1561.2475 1593.0357 Red. masses -- 2.4010 3.2457 3.9372 Frc consts -- 3.0862 4.6612 5.8869 IR Inten -- 82.1977 375.8508 70.3161 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.01 -0.01 -0.07 0.02 -0.02 0.02 0.01 2 6 0.08 -0.09 -0.03 0.12 -0.02 -0.06 0.11 -0.01 -0.05 3 6 0.01 0.09 -0.02 -0.12 -0.01 0.06 -0.12 -0.10 0.07 4 6 -0.10 -0.05 0.06 -0.02 0.06 -0.00 -0.03 0.36 -0.04 5 6 0.19 -0.08 -0.08 0.10 -0.14 -0.03 0.03 -0.23 0.02 6 6 -0.08 -0.14 0.06 -0.12 0.31 0.03 0.14 -0.10 -0.06 7 7 -0.00 0.06 -0.01 0.04 -0.11 -0.01 -0.05 0.04 0.02 8 1 -0.22 0.24 0.08 0.36 -0.36 -0.13 -0.25 0.20 0.08 9 1 -0.01 0.09 -0.01 0.01 -0.45 0.06 -0.03 0.55 -0.07 10 1 -0.33 0.35 0.12 -0.36 0.24 0.15 -0.12 -0.15 0.08 11 1 -0.08 0.52 -0.04 -0.02 0.04 0.01 -0.09 -0.49 0.12 12 1 -0.31 -0.07 0.16 0.05 0.09 -0.04 -0.01 -0.04 0.01 13 1 -0.25 0.19 0.10 -0.07 0.15 0.02 0.03 0.08 -0.02 14 35 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 -0.01 -0.03 0.00 0.01 0.25 -0.04 -0.03 -0.07 0.02 31 32 33 A A A Frequencies -- 1693.9917 1714.2479 3128.4969 Red. masses -- 3.1975 1.8674 1.0847 Frc consts -- 5.4061 3.2332 6.2553 IR Inten -- 44.3552 442.6875 14.8145 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 0.02 -0.02 -0.01 0.03 -0.01 -0.08 2 6 -0.22 0.07 0.10 -0.09 0.02 0.04 -0.00 -0.00 0.00 3 6 0.23 -0.02 -0.11 0.09 0.00 -0.04 -0.00 -0.00 0.00 4 6 -0.08 0.15 0.02 -0.02 0.01 0.01 0.00 0.00 -0.00 5 6 0.10 -0.13 -0.03 0.03 -0.03 -0.01 -0.00 0.00 -0.00 6 6 -0.03 -0.01 0.02 -0.07 0.13 0.02 -0.00 -0.00 -0.00 7 7 -0.03 0.08 0.01 0.07 -0.15 -0.01 0.00 -0.00 0.00 8 1 0.39 -0.23 -0.15 -0.56 0.31 0.21 -0.00 -0.00 0.00 9 1 -0.08 -0.50 0.11 0.13 0.63 -0.16 0.00 0.00 -0.00 10 1 -0.16 0.07 0.07 -0.05 0.04 0.03 -0.00 -0.00 -0.00 11 1 -0.12 -0.24 0.10 -0.02 -0.06 0.02 -0.00 0.00 0.00 12 1 -0.15 -0.26 0.11 -0.04 -0.08 0.03 -0.00 0.00 -0.00 13 1 0.11 -0.25 -0.03 0.04 -0.10 -0.01 0.01 0.02 -0.01 14 35 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 15 1 0.04 -0.06 -0.00 0.03 -0.01 -0.01 -0.29 0.17 0.94 34 35 36 A A A Frequencies -- 3221.3550 3231.8237 3236.7209 Red. masses -- 1.0887 1.0922 1.0923 Frc consts -- 6.6562 6.7214 6.7424 IR Inten -- 3.2961 2.9936 0.3173 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 0.01 -0.00 0.01 0.02 -0.01 -0.03 -0.04 0.02 3 6 0.01 -0.02 -0.00 0.02 -0.04 -0.00 -0.02 0.04 0.00 4 6 -0.06 0.01 0.03 -0.03 0.01 0.01 -0.04 0.01 0.02 5 6 0.03 0.04 -0.02 -0.03 -0.05 0.02 -0.02 -0.03 0.01 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 -0.30 -0.47 0.22 0.34 0.53 -0.25 0.19 0.31 -0.14 11 1 0.67 -0.10 -0.33 0.32 -0.05 -0.15 0.46 -0.07 -0.22 12 1 -0.10 0.19 0.02 -0.24 0.48 0.04 0.21 -0.42 -0.04 13 1 -0.04 -0.06 0.03 -0.16 -0.26 0.12 0.30 0.47 -0.22 14 35 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 15 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 37 38 39 A A A Frequencies -- 3248.6632 3539.4690 3646.8010 Red. masses -- 1.0990 1.0476 1.1062 Frc consts -- 6.8336 7.7327 8.6679 IR Inten -- 1.4505 350.5936 141.4519 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 -0.04 -0.05 0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 0.03 -0.05 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 5 6 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 -0.02 0.05 0.00 -0.07 -0.03 0.04 8 1 -0.00 -0.00 0.00 -0.34 -0.56 0.24 0.34 0.58 -0.24 9 1 0.00 -0.00 -0.00 0.65 -0.10 -0.28 0.63 -0.10 -0.27 10 1 -0.04 -0.06 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 -0.16 0.02 0.08 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 -0.29 0.59 0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.36 0.57 -0.27 -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 -0.01 -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 7 and mass 14.00307 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 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: 171.97619 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 761.147967 1689.673697 2249.284894 X 0.999484 -0.023067 -0.022347 Y 0.022859 0.999694 -0.009497 Z 0.022559 0.008981 0.999705 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11379 0.05126 0.03851 Rotational constants (GHZ): 2.37108 1.06810 0.80236 Zero-point vibrational energy 315872.2 (Joules/Mol) 75.49526 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.71 255.84 261.59 436.33 593.27 (Kelvin) 637.08 733.28 756.58 871.09 886.71 911.09 1080.75 1123.40 1147.57 1257.43 1361.62 1438.97 1453.59 1487.29 1501.00 1578.93 1622.65 1737.30 1752.36 1943.15 1998.27 2076.04 2125.13 2246.29 2292.02 2437.28 2466.42 4501.21 4634.81 4649.87 4656.92 4674.10 5092.51 5246.93 Zero-point correction= 0.120309 (Hartree/Particle) Thermal correction to Energy= 0.127662 Thermal correction to Enthalpy= 0.128606 Thermal correction to Gibbs Free Energy= 0.086786 Sum of electronic and zero-point Energies= -2859.004640 Sum of electronic and thermal Energies= -2858.997287 Sum of electronic and thermal Enthalpies= -2858.996343 Sum of electronic and thermal Free Energies= -2859.038163 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.109 27.559 88.019 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.334 Rotational 0.889 2.981 29.449 Vibrational 78.332 21.597 17.236 Vibration 1 0.594 1.982 5.359 Vibration 2 0.628 1.870 2.351 Vibration 3 0.630 1.864 2.310 Vibration 4 0.695 1.668 1.399 Vibration 5 0.776 1.443 0.918 Vibration 6 0.802 1.377 0.818 Vibration 7 0.865 1.229 0.634 Vibration 8 0.881 1.193 0.597 Vibration 9 0.964 1.020 0.440 Vibration 10 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.120627D-39 -39.918554 -91.915868 Total V=0 0.262942D+16 15.419861 35.505541 Vib (Bot) 0.223504D-53 -53.650715 -123.535336 Vib (Bot) 1 0.544174D+01 0.735738 1.694099 Vib (Bot) 2 0.113037D+01 0.053219 0.122541 Vib (Bot) 3 0.110403D+01 0.042981 0.098967 Vib (Bot) 4 0.625936D+00 -0.203470 -0.468507 Vib (Bot) 5 0.428307D+00 -0.368245 -0.847914 Vib (Bot) 6 0.389539D+00 -0.409450 -0.942792 Vib (Bot) 7 0.319708D+00 -0.495247 -1.140348 Vib (Bot) 8 0.305309D+00 -0.515260 -1.186430 Vib (Bot) 9 0.245250D+00 -0.610391 -1.405476 Vib (Bot) 10 0.238217D+00 -0.623028 -1.434575 Vib (V=0) 0.487192D+02 1.687700 3.886074 Vib (V=0) 1 0.596466D+01 0.775586 1.785852 Vib (V=0) 2 0.173601D+01 0.239553 0.551591 Vib (V=0) 3 0.171197D+01 0.233497 0.537647 Vib (V=0) 4 0.130112D+01 0.114318 0.263227 Vib (V=0) 5 0.115837D+01 0.063846 0.147011 Vib (V=0) 6 0.113383D+01 0.054548 0.125601 Vib (V=0) 7 0.109348D+01 0.038809 0.089361 Vib (V=0) 8 0.108584D+01 0.035768 0.082358 Vib (V=0) 9 0.105691D+01 0.024038 0.055349 Vib (V=0) 10 0.105385D+01 0.022778 0.052448 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.886454D+08 7.947656 18.300155 Rotational 0.608841D+06 5.784504 13.319312 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026012 -0.000017051 -0.000012786 2 6 -0.000013480 -0.000019373 0.000004980 3 6 0.000049192 -0.000013939 -0.000027388 4 6 -0.000026005 0.000039342 0.000027119 5 6 -0.000003204 0.000002960 -0.000005841 6 6 0.000053042 -0.000030834 -0.000065114 7 7 -0.000043044 0.000073241 0.000068749 8 1 0.000005956 -0.000024869 0.000016164 9 1 0.000005436 -0.000007670 -0.000001540 10 1 -0.000015770 -0.000032404 0.000031246 11 1 -0.000004203 -0.000035941 -0.000020437 12 1 -0.000019013 0.000010456 -0.000009719 13 1 0.000010735 0.000008950 -0.000007803 14 35 -0.000000057 0.000032367 0.000004935 15 1 0.000026427 0.000014765 -0.000002564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073241 RMS 0.000028230 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084666 RMS 0.000016348 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 --- 0.00178 0.01051 0.01316 0.01438 0.01830 Eigenvalues --- 0.01968 0.02091 0.02390 0.02655 0.03123 Eigenvalues --- 0.03607 0.05140 0.09736 0.11200 0.11587 Eigenvalues --- 0.11912 0.12465 0.12782 0.13652 0.13987 Eigenvalues --- 0.15211 0.18255 0.18353 0.20797 0.21251 Eigenvalues --- 0.29945 0.31085 0.33384 0.34817 0.36702 Eigenvalues --- 0.36775 0.36913 0.37088 0.38520 0.46021 Eigenvalues --- 0.46078 0.50908 0.56397 0.62632 Angle between quadratic step and forces= 63.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040580 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81231 -0.00001 0.00000 -0.00003 -0.00003 2.81228 R2 2.85511 -0.00001 0.00000 0.00004 0.00004 2.85515 R3 3.78957 -0.00002 0.00000 -0.00030 -0.00030 3.78927 R4 2.06501 -0.00001 0.00000 0.00000 0.00000 2.06501 R5 2.54600 -0.00000 0.00000 0.00001 0.00001 2.54601 R6 2.04877 -0.00001 0.00000 -0.00003 -0.00003 2.04874 R7 2.72947 -0.00004 0.00000 -0.00014 -0.00014 2.72932 R8 2.04847 -0.00001 0.00000 -0.00002 -0.00002 2.04845 R9 2.58309 -0.00002 0.00000 -0.00001 -0.00001 2.58308 R10 2.05180 -0.00001 0.00000 -0.00004 -0.00004 2.05177 R11 2.68666 -0.00001 0.00000 -0.00005 -0.00005 2.68661 R12 2.04943 -0.00003 0.00000 -0.00007 -0.00007 2.04936 R13 2.48006 -0.00008 0.00000 -0.00013 -0.00013 2.47994 R14 1.91878 -0.00000 0.00000 0.00000 0.00000 1.91878 R15 1.91900 -0.00000 0.00000 0.00000 0.00000 1.91901 A1 2.02418 -0.00001 0.00000 -0.00002 -0.00002 2.02416 A2 1.87389 -0.00000 0.00000 0.00017 0.00017 1.87406 A3 1.93711 0.00001 0.00000 -0.00016 -0.00016 1.93695 A4 1.88123 0.00001 0.00000 0.00017 0.00017 1.88140 A5 1.92360 -0.00001 0.00000 -0.00027 -0.00027 1.92333 A6 1.80965 0.00000 0.00000 0.00017 0.00017 1.80982 A7 2.11940 -0.00000 0.00000 -0.00001 -0.00001 2.11940 A8 2.02926 0.00000 0.00000 0.00002 0.00002 2.02928 A9 2.13443 0.00000 0.00000 -0.00002 -0.00002 2.13441 A10 2.09674 0.00001 0.00000 0.00003 0.00003 2.09677 A11 2.11053 -0.00002 0.00000 -0.00018 -0.00018 2.11035 A12 2.07591 0.00001 0.00000 0.00016 0.00016 2.07607 A13 2.14896 -0.00000 0.00000 -0.00000 -0.00000 2.14895 A14 2.06384 0.00002 0.00000 0.00018 0.00018 2.06402 A15 2.07039 -0.00002 0.00000 -0.00018 -0.00018 2.07021 A16 2.08871 0.00000 0.00000 0.00002 0.00002 2.08873 A17 2.11471 -0.00002 0.00000 -0.00017 -0.00017 2.11454 A18 2.07976 0.00002 0.00000 0.00015 0.00015 2.07991 A19 2.08828 -0.00000 0.00000 -0.00002 -0.00002 2.08826 A20 2.07182 -0.00003 0.00000 -0.00017 -0.00017 2.07165 A21 2.12279 0.00003 0.00000 0.00018 0.00018 2.12297 A22 2.11764 -0.00002 0.00000 -0.00013 -0.00013 2.11751 A23 2.12746 0.00001 0.00000 0.00001 0.00001 2.12747 A24 2.03602 0.00001 0.00000 0.00000 0.00000 2.03602 D1 0.00116 0.00000 0.00000 0.00060 0.00060 0.00176 D2 3.12866 -0.00000 0.00000 0.00022 0.00022 3.12888 D3 2.10529 0.00001 0.00000 0.00093 0.00093 2.10621 D4 -1.05040 0.00000 0.00000 0.00055 0.00055 -1.04985 D5 -2.21138 0.00002 0.00000 0.00114 0.00114 -2.21023 D6 0.91612 0.00001 0.00000 0.00076 0.00076 0.91689 D7 0.00876 0.00000 0.00000 0.00006 0.00006 0.00882 D8 -3.10703 0.00000 0.00000 0.00044 0.00044 -3.10659 D9 -2.09141 0.00000 0.00000 -0.00027 -0.00027 -2.09168 D10 1.07599 0.00001 0.00000 0.00011 0.00011 1.07609 D11 2.22805 -0.00000 0.00000 -0.00042 -0.00042 2.22763 D12 -0.88774 0.00000 0.00000 -0.00004 -0.00004 -0.88779 D13 -0.01217 -0.00000 0.00000 -0.00074 -0.00074 -0.01291 D14 3.13002 -0.00001 0.00000 -0.00062 -0.00062 3.12940 D15 -3.13881 0.00000 0.00000 -0.00034 -0.00034 -3.13916 D16 0.00338 0.00000 0.00000 -0.00022 -0.00022 0.00316 D17 0.01423 -0.00000 0.00000 0.00021 0.00021 0.01444 D18 -3.12684 0.00001 0.00000 0.00084 0.00084 -3.12600 D19 -3.12794 0.00000 0.00000 0.00009 0.00009 -3.12786 D20 0.01417 0.00002 0.00000 0.00072 0.00072 0.01488 D21 -0.00399 0.00001 0.00000 0.00046 0.00046 -0.00352 D22 -3.14133 0.00001 0.00000 0.00067 0.00067 -3.14066 D23 3.13709 -0.00001 0.00000 -0.00017 -0.00017 3.13692 D24 -0.00026 -0.00000 0.00000 0.00004 0.00004 -0.00022 D25 -0.00735 -0.00001 0.00000 -0.00057 -0.00057 -0.00792 D26 3.10766 -0.00001 0.00000 -0.00096 -0.00096 3.10670 D27 3.13008 -0.00001 0.00000 -0.00078 -0.00078 3.12930 D28 -0.03809 -0.00002 0.00000 -0.00117 -0.00117 -0.03926 D29 3.13314 0.00002 0.00000 0.00077 0.00077 3.13391 D30 -0.07982 -0.00001 0.00000 -0.00131 -0.00131 -0.08113 D31 0.01788 0.00002 0.00000 0.00116 0.00116 0.01904 D32 3.08810 -0.00001 0.00000 -0.00092 -0.00092 3.08718 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001443 0.001800 YES RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-1.222207D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5109 -DE/DX = 0.0 ! ! R3 R(1,14) 2.0054 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3473 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0842 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4444 -DE/DX = 0.0 ! ! R8 R(3,12) 1.084 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3669 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0858 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4217 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0845 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3124 -DE/DX = -0.0001 ! ! R14 R(7,8) 1.0154 -DE/DX = 0.0 ! ! R15 R(7,9) 1.0155 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.9769 -DE/DX = 0.0 ! ! A2 A(2,1,14) 107.3659 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.9883 -DE/DX = 0.0 ! ! A4 A(6,1,14) 107.7865 -DE/DX = 0.0 ! ! A5 A(6,1,15) 110.2142 -DE/DX = 0.0 ! ! A6 A(14,1,15) 103.6855 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.4329 -DE/DX = 0.0 ! ! A8 A(1,2,13) 116.2682 -DE/DX = 0.0 ! ! A9 A(3,2,13) 122.2937 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.1343 -DE/DX = 0.0 ! ! A11 A(2,3,12) 120.9247 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.9409 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.1262 -DE/DX = 0.0 ! ! A14 A(3,4,11) 118.2494 -DE/DX = 0.0 ! ! A15 A(5,4,11) 118.6245 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6743 -DE/DX = 0.0 ! ! A17 A(4,5,10) 121.1638 -DE/DX = 0.0 ! ! A18 A(6,5,10) 119.1615 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.6495 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.7065 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.6269 -DE/DX = 0.0 ! ! A22 A(6,7,8) 121.3317 -DE/DX = 0.0 ! ! A23 A(6,7,9) 121.8946 -DE/DX = 0.0 ! ! A24 A(8,7,9) 116.6552 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0666 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 179.259 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 120.6239 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) -60.1836 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -126.7026 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) 52.4899 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.502 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -178.0199 -DE/DX = 0.0 ! ! D9 D(14,1,6,5) -119.8287 -DE/DX = 0.0 ! ! D10 D(14,1,6,7) 61.6494 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) 127.6579 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) -50.864 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.6974 -DE/DX = 0.0 ! ! D14 D(1,2,3,12) 179.3369 -DE/DX = 0.0 ! ! D15 D(13,2,3,4) -179.8407 -DE/DX = 0.0 ! ! D16 D(13,2,3,12) 0.1936 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.8156 -DE/DX = 0.0 ! ! D18 D(2,3,4,11) -179.1547 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) -179.218 -DE/DX = 0.0 ! ! D20 D(12,3,4,11) 0.8118 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.2284 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) -179.9852 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 179.7417 -DE/DX = 0.0 ! ! D24 D(11,4,5,10) -0.015 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.4213 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 178.0561 -DE/DX = 0.0 ! ! D27 D(10,5,6,1) 179.3403 -DE/DX = 0.0 ! ! D28 D(10,5,6,7) -2.1823 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 179.5159 -DE/DX = 0.0 ! ! D30 D(1,6,7,9) -4.5735 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 1.0245 -DE/DX = 0.0 ! ! D32 D(5,6,7,9) 176.9351 -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 0.273545D+01 0.695282D+01 0.231921D+02 x 0.208891D+01 0.530948D+01 0.177105D+02 y 0.158651D+01 0.403250D+01 0.134510D+02 z -0.775977D+00 -0.197234D+01 -0.657901D+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 0.110680D+03 0.164010D+02 0.182486D+02 aniso 0.807194D+02 0.119614D+02 0.133088D+02 xx 0.127081D+03 0.188314D+02 0.209528D+02 yx 0.160493D+02 0.237827D+01 0.264618D+01 yy 0.626708D+02 0.928685D+01 0.103330D+02 zx 0.651861D+01 0.965959D+00 0.107477D+01 zy 0.923817D+01 0.136896D+01 0.152317D+01 zz 0.142288D+03 0.210849D+02 0.234601D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00006712 0.01870243 -0.02338918 6 2.10808954 -1.69466751 -0.75078232 6 4.31825182 -1.69113687 0.51305773 6 4.69658636 0.01823762 2.60707310 6 2.88411652 1.66389840 3.43115318 6 0.49890254 1.74257846 2.19717779 7 -1.31735528 3.24306392 2.97207038 1 -1.06865286 4.42206869 4.46532404 1 -2.99308984 3.36905019 2.04546066 1 3.23332655 2.92224261 5.01064076 1 6.50933904 -0.00925213 3.56783825 1 5.83636121 -2.96003041 -0.01749234 1 1.75130607 -2.95221538 -2.32836122 35 -0.77643616 2.19512309 -3.02693914 1 -1.74615216 -1.04251441 0.27539264 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.273545D+01 0.695282D+01 0.231921D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.273545D+01 0.695282D+01 0.231921D+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 0.110680D+03 0.164010D+02 0.182486D+02 aniso 0.807194D+02 0.119614D+02 0.133088D+02 xx 0.122803D+03 0.181975D+02 0.202474D+02 yx -0.352118D+02 -0.521785D+01 -0.580564D+01 yy 0.942459D+02 0.139658D+02 0.155391D+02 zx 0.182336D+02 0.270194D+01 0.300632D+01 zy 0.195379D+02 0.289522D+01 0.322137D+01 zz 0.114991D+03 0.170399D+02 0.189594D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C6H7Br1N1(1+)\BESSELMAN\14-J an-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq\\C6H7NBr(+1) ortho-brominated arenium cation in water\\1,1\C ,-0.0060563479,-0.014469665,-0.0022560891\C,-0.0040273985,0.0464681443 ,1.4847023368\C,1.1455913227,0.0294488781,2.1870313337\C,2.4131400834, -0.0644758496,1.5009480009\C,2.5232090718,-0.1232842547,0.1397441574\C ,1.3501170716,-0.0972425505,-0.6630383091\N,1.4127094244,-0.1137631509 ,-1.9738330403\H,2.3032191638,-0.1612862435,-2.4593412492\H,0.57734601 62,-0.1413965473,-2.550571668\H,3.4920765587,-0.1936745033,-0.34244382 99\H,3.3198573972,-0.0898402319,2.0976990115\H,1.1379226381,0.08495780 54,3.2695857751\H,-0.9741652564,0.1185159609,1.9632989516\Br,-1.046631 5698,-1.6444625929,-0.5330846183\H,-0.5833096287,0.8104443426,-0.42700 45682\\Version=ES64L-G16RevC.01\State=1-A\HF=-2859.124949\RMSD=2.336e- 09\RMSF=2.823e-05\ZeroPoint=0.1203094\Thermal=0.1276621\ETot=-2858.997 2869\HTot=-2858.9963427\GTot=-2859.0381634\Dipole=2.0889092,1.5865079, -0.7759772\DipoleDeriv=-0.0370363,0.1590114,0.2282477,0.310919,0.43325 35,0.1252717,0.1821889,0.1825034,0.12044,0.3039725,-0.0607055,-0.14028 63,-0.0074021,-0.1753116,-0.034508,0.3854548,0.1257899,-0.0124968,-0.8 178028,-0.0742849,0.3315048,0.0433448,-0.0821351,0.0283356,-0.2144902, -0.0454834,0.2235534,0.7858564,0.0499909,-0.3767105,-0.0649607,0.05394 24,0.0372676,-0.2683588,-0.0287269,0.9216615,-0.036548,-0.0387173,-0.8 781329,0.0262888,-0.1648925,0.0081882,0.1525643,0.0278397,-1.3505162,0 .5159161,0.1721525,0.8725496,-0.0580403,0.2183071,-0.1367111,-0.193972 9,-0.1964244,2.1237388,-0.3015554,-0.052272,-0.0284743,-0.0200015,-0.5 125823,0.085464,0.2095334,0.1088356,-1.9364517,0.308169,0.018045,-0.18 89787,0.009742,0.3941776,-0.0039059,-0.0870453,-0.0079621,0.385553,0.2 436062,0.0063353,0.163704,0.0082498,0.3711626,-0.0779525,0.0323627,-0. 0303332,0.4245607,0.032165,-0.004046,0.0270956,0.0137389,0.1731474,0.0 069903,0.0629806,-0.0133639,0.0323147,0.0150329,0.0001411,-0.0484515,- 0.0068394,0.1190133,-0.0067459,-0.0526465,-0.0023758,0.0951985,0.07998 37,-0.0075219,0.0091744,0.0312883,0.1822762,0.0048675,0.0049808,-0.018 4177,-0.0354835,0.0384244,0.0109654,0.0315951,0.0051722,0.1411357,-0.0 121897,0.0046386,-0.0100753,0.0850291,-0.2475207,-0.1254932,-0.0096231 ,-0.2192508,-0.2117808,-0.0457664,-0.1731764,-0.0918269,-0.1593751,0.1 173369,-0.0536008,0.0067864,-0.0722489,0.0602864,0.0213944,-0.045014,0 .000021,0.0822735\Polar=127.0805472,16.0493408,62.6707911,6.5186139,9. 2381701,142.2878395\Quadrupole=2.432882,-9.2786738,6.8457918,1.7457333 ,-1.7312112,-0.2193263\PG=C01 [X(C6H7Br1N1)]\NImag=0\\0.44573015,-0.11 887845,0.35024317,-0.00573491,-0.07857799,0.49544779,-0.09055236,0.012 73550,0.00724717,0.83000050,0.00893660,-0.06278861,-0.00437580,-0.0308 8288,0.15317326,0.01539700,0.00690049,-0.22237751,0.05442694,0.0155620 8,0.60233881,-0.00408072,-0.00201470,-0.01370845,-0.38013260,0.0090253 3,-0.15739800,0.70077787,-0.00133035,0.01158720,-0.00031815,0.00595702 ,-0.05829841,-0.00244099,-0.02200157,0.12777691,-0.03055628,0.00208269 ,-0.02263772,-0.18096876,-0.00246949,-0.22735210,0.09267188,0.02890998 ,0.76060283,0.00398034,-0.00263504,-0.00045459,-0.05687961,0.00162731, -0.00303198,-0.22509829,0.01171490,0.08631395,0.65468766,0.00012511,-0 .00987453,0.00063785,0.00305507,0.00595254,0.00167934,0.00969268,-0.06 615298,-0.00911652,-0.02410134,0.15516256,-0.00586537,0.00088398,0.000 67798,0.01225841,0.00262199,0.03298814,0.03589252,-0.00609874,-0.15996 098,0.04665490,0.02180262,0.76532710,-0.01994091,0.00217509,-0.0140024 6,-0.00640879,-0.00147426,-0.00661050,0.01565622,0.00192629,0.03726585 ,-0.13401773,0.00576984,0.05318447,0.68798855,0.00103740,0.01202825,-0 .00105181,0.00000724,-0.00101274,0.00017009,0.00138120,0.00781364,-0.0 0264747,0.00366363,-0.05726887,-0.01691947,-0.03069501,0.12193500,0.01 094703,-0.00234472,0.00952365,-0.01857565,-0.00103099,-0.01712449,0.05 019010,-0.00377295,-0.01465745,0.00233932,-0.01438233,-0.42613651,-0.0 7117039,0.02683867,0.76344722,-0.18074016,0.01758253,0.04207609,0.0119 7004,0.00159253,0.01958481,-0.02205738,0.00086111,-0.00507835,0.026374 85,-0.00278745,-0.03670354,-0.26001733,0.00759032,-0.05006301,0.606705 27,0.00998367,-0.06540980,0.00300782,0.00086542,0.00037475,-0.00154921 ,0.00028379,-0.00676564,0.00030302,-0.00124093,0.00024601,0.00017178,0 .00354268,-0.07463498,0.00138808,-0.02035658,0.19229906,0.03074500,-0. 00034801,-0.10968256,0.04286127,-0.00187565,-0.00693458,-0.01990457,0. 00121432,-0.00148082,-0.01359765,-0.00182882,-0.06570454,-0.06929750,0 .00329701,-0.11294975,0.01479216,0.01366758,0.81248789,-0.00172132,0.0 0031837,0.03994294,-0.00869573,-0.00014320,-0.00075511,0.00241518,-0.0 0016934,0.00154125,-0.01017830,0.00058452,0.00062409,0.00787012,-0.000 51243,-0.04618929,-0.14819013,0.00301249,0.01628571,0.85633010,0.00053 094,0.00223379,-0.00235381,0.00025209,0.00108055,0.00051894,-0.0001985 6,-0.00007064,-0.00005961,0.00038736,0.00338630,-0.00053000,0.00039983 ,0.01376584,0.00044279,0.00284990,-0.05026382,-0.01134094,-0.01167882, 0.06061984,0.02197337,0.00063038,-0.02397850,-0.00603865,-0.00112738,- 0.00923461,0.01958310,-0.00022421,0.00243975,-0.01954765,0.00185145,0. 03258666,-0.03155663,-0.00113346,-0.08328634,0.03310681,-0.00804180,-0 .47777972,0.00013890,0.02912282,0.89369869,0.00188980,-0.00024908,-0.0 0137597,-0.00058098,-0.00014298,-0.00109376,0.00176915,0.00002487,0.00 040028,-0.00224548,0.00011796,0.00268218,-0.00001747,-0.00063626,-0.00 622254,0.00866118,-0.00046573,0.00544236,-0.36712624,0.01663440,0.1488 1122,0.37087913,0.00034655,0.00611783,-0.00132438,-0.00038094,0.000248 20,0.00005094,0.00003701,-0.00069066,-0.00005490,-0.00008394,-0.000488 01,0.00008085,-0.00067153,-0.00549876,-0.00036692,0.00045098,0.0002409 5,0.00114806,0.01874005,-0.01617714,-0.01206273,-0.01753859,0.01489542 ,-0.00296381,-0.00006030,-0.00401458,0.00185255,-0.00001825,0.00057033 ,-0.00088581,0.00001776,-0.00004715,0.00085984,-0.00006490,-0.00098962 ,0.00221411,0.00003385,0.00348785,0.03318553,-0.00187454,-0.01820087,0 .14958475,-0.00990404,-0.15230274,-0.16376851,0.01146729,0.15651176,-0 .00033026,-0.00009938,0.00234162,0.00032143,0.00023701,0.00105232,-0.0 0171145,-0.00006369,-0.00061302,0.00237522,-0.00002249,-0.00236593,0.0 0244747,-0.00022809,0.00600969,0.00964253,-0.00023591,-0.00337850,-0.3 3238730,-0.00567113,-0.16700898,-0.01413804,-0.00092937,-0.01793949,0. 33524517,0.00014864,-0.00322303,0.00146166,0.00005080,-0.00027116,-0.0 0033307,0.00035637,0.00076029,0.00005229,-0.00017250,0.00168266,0.0004 9873,0.00006670,0.00928638,-0.00049660,-0.00031540,-0.00233777,0.00080 440,-0.00826409,-0.01401758,-0.01097570,0.00136614,-0.00150823,0.00158 897,0.00665051,0.01333277,-0.00087012,0.00014160,0.00088090,-0.0001941 0,-0.00016201,-0.00014937,-0.00028203,-0.00001299,0.00020746,-0.001159 99,0.00002355,-0.00118457,0.00439353,-0.00058582,-0.00175253,-0.032038 04,-0.00023597,-0.02096539,-0.16788328,-0.00833721,-0.18600873,0.01483 618,0.00077492,0.01602806,0.18195474,0.00902408,0.19318627,-0.00048681 ,0.00074997,-0.00325421,0.00017895,-0.00014104,-0.00065054,0.00155000, 0.00032539,-0.00078905,0.00397287,-0.00003044,-0.00094768,-0.29230482, 0.01811455,0.11467272,-0.02070665,0.00142834,0.01166661,0.00175239,-0. 00009308,0.00147445,0.00048567,0.00014206,-0.00145095,0.00017127,-0.00 016024,-0.00012449,0.30538959,-0.00074660,0.00455879,0.00076694,-0.000 31943,-0.00016380,-0.00068376,0.00081348,0.00843090,-0.00068250,0.0010 6462,0.00376864,-0.00045279,0.01864647,-0.03665850,-0.00841328,0.00034 883,0.00276028,-0.00130715,-0.00014607,-0.00181492,0.00057985,0.000290 32,0.00055112,-0.00068777,-0.00011864,-0.00055864,-0.00002299,-0.01975 033,0.02535847,-0.00203290,0.00007063,-0.00239313,-0.00023804,-0.00012 194,-0.00056166,-0.00194356,-0.00043311,-0.00445835,0.03020495,-0.0021 4902,-0.01139036,0.11485813,-0.00871190,-0.11462943,-0.02069739,0.0012 3767,0.00953732,-0.00034874,0.00019197,0.00248318,0.00025148,-0.000668 36,-0.00086958,0.00017532,-0.00003709,0.00000375,-0.12091726,0.0104977 4,0.12080790,0.00040458,0.00009756,0.00066390,-0.00366103,0.00055864,0 .00355080,-0.01697908,0.00072336,-0.01594510,-0.26284111,0.00627589,-0 .13307807,0.00701944,0.00026100,0.00332659,0.00075411,0.00058431,0.002 05609,0.00042281,-0.00006750,-0.00013356,-0.00001958,0.00003913,-0.000 02324,0.00002402,-0.00008849,0.00014701,0.00081868,-0.00031798,0.00004 725,0.27373170,0.00031322,-0.00071293,0.00034331,0.00066200,0.00335999 ,-0.00075119,0.00187878,0.00844474,0.00121491,0.00628086,-0.04913841,0 .00275605,-0.00081057,0.00955517,-0.00054902,0.00005559,0.01167968,-0. 00082013,-0.00017441,-0.00131430,-0.00013080,0.00000486,0.00074239,-0. 00002544,0.00005859,-0.00164989,0.00001124,-0.00033129,-0.00553341,0.0 0020198,-0.00771034,0.02740767,0.00020546,0.00004801,-0.00027021,0.003 47812,-0.00034161,-0.00145258,0.01414416,-0.00066515,0.01252628,-0.131 37928,0.00298996,-0.14815365,-0.02667685,0.00056104,-0.01272279,0.0012 8532,-0.00067597,-0.00564476,-0.00167359,0.00005959,-0.00002592,0.0000 0805,-0.00002899,0.00009661,0.00007346,0.00008890,-0.00038814,-0.00004 118,0.00024358,0.00119527,0.14049205,-0.00242646,0.15357863,-0.0036851 9,0.00110526,-0.00142461,0.00337425,-0.00195226,-0.03026824,-0.0577206 3,0.00116502,0.00242830,0.00178300,0.00147720,0.03044362,-0.00466572,0 .00044965,0.00132259,-0.00127484,0.00002105,-0.00079227,0.00049542,-0. 00005314,0.00050624,-0.00000833,-0.00000309,-0.00013351,-0.00009207,0. 00001435,0.00006647,0.00012331,0.00004648,0.00140993,0.00115525,-0.000 17733,-0.00056810,0.05945422,-0.00051926,0.01047779,-0.00223024,0.0001 2761,0.00389490,0.00177040,0.00118261,-0.03994725,-0.01582440,-0.00022 708,0.00224239,-0.00164287,0.00005646,0.00274476,-0.00040337,0.0000820 0,-0.00003890,0.00042727,-0.00002429,-0.00020619,-0.00027876,-0.000010 04,-0.00000753,0.00002680,-0.00000065,-0.00000680,0.00002990,-0.000010 96,0.00033020,-0.00009138,-0.00017208,-0.00156609,0.00014197,-0.001506 67,0.02749461,-0.00157676,0.00000039,0.00103904,0.00096364,-0.00095421 ,-0.01152688,0.00249442,-0.01608282,-0.35096017,-0.00139410,-0.0004699 4,-0.00894552,0.00168288,-0.00025546,0.00058997,0.00019731,-0.00003924 ,0.00094116,-0.00006086,0.00003249,-0.00040113,-0.00003189,0.00000319, 0.00005504,0.00004091,-0.00000587,0.00004304,-0.00016787,-0.00001976,- 0.00045104,-0.00009455,0.00014775,0.00075349,-0.00214156,0.01753229,0. 36836673,0.00421323,-0.00108762,-0.00302899,-0.29441635,0.01913280,0.1 1741223,-0.01737659,0.00188844,0.01305612,-0.00230094,0.00025398,-0.00 388327,0.00031646,-0.00005467,-0.00014011,0.00058454,-0.00025547,-0.00 183777,0.00045879,0.00004926,-0.00013405,0.00006061,0.00009827,-0.0001 4044,0.00002625,-0.00002729,0.00003043,0.00002058,-0.00003642,0.000156 60,-0.00082415,0.00004580,0.00076401,0.00111121,-0.00028723,0.00019705 ,0.30739968,-0.00006572,0.00002335,-0.00113722,0.01955311,-0.03976722, -0.00775122,0.00071865,0.00869554,-0.00032969,0.00015518,0.01051207,-0 .00028053,-0.00035833,-0.00064416,-0.00011684,0.00028534,0.00098699,-0 .00006329,0.00013796,0.00103777,-0.00046033,-0.00003061,0.00093259,0.0 0001188,0.00009104,-0.00055046,0.00006345,-0.00006456,-0.00116745,0.00 003650,-0.00009754,-0.00111386,0.00007796,-0.00040687,-0.00635616,0.00 030334,-0.02024915,0.02627050,0.02806145,-0.00235492,-0.01327775,0.116 69514,-0.00985555,-0.11516280,-0.01771607,0.00117566,0.01270916,-0.002 40252,-0.00062222,-0.00284051,0.00047560,0.00009387,0.00104255,-0.0042 8333,-0.00005629,-0.00566034,0.00239511,-0.00017939,-0.00007034,-0.000 04026,-0.00000012,-0.00043004,-0.00000172,0.00005552,0.00019680,0.0001 2579,0.00003480,0.00019776,-0.00085123,0.00014331,0.00052198,0.0003706 1,0.00033911,0.00090672,-0.12292365,0.01065202,0.11994552,-0.03316165, -0.02982735,0.00085484,-0.00569734,-0.00589927,-0.00814636,0.00077418, -0.00097260,-0.00052576,0.00118942,-0.00055675,-0.00038902,-0.00099440 ,0.00044287,0.00218067,-0.01503382,-0.01965704,-0.00654887,-0.00224260 ,-0.00229433,0.00087157,0.00042248,0.00125136,-0.00041628,-0.00137663, -0.00095592,0.00035132,-0.00030709,0.00053951,-0.00038798,-0.00002459, -0.00027223,-0.00005199,-0.00014280,0.00108673,-0.00010808,0.00052881, 0.00081603,0.00023658,0.05531538,-0.02228619,-0.06143868,-0.00285711,- 0.01087322,-0.01166747,-0.01277884,0.00082514,-0.00065303,-0.00091051, 0.00247608,-0.00042443,-0.00190874,0.00126549,-0.00017711,0.00345987,- 0.01028344,-0.01075579,-0.00333197,-0.00079459,0.00092901,0.00078120,0 .00038530,0.00049550,-0.00024810,0.00004572,-0.00025899,-0.00014210,-0 .00013078,0.00015734,-0.00014593,-0.00008635,-0.00025887,-0.00004116,- 0.00020703,0.00144723,-0.00012490,0.00053812,0.00078329,0.00039685,0.0 5754808,0.10279033,-0.00401766,-0.01507921,-0.01853823,-0.01474411,-0. 02021768,-0.01036404,-0.00287830,-0.00060725,-0.00255821,0.00411339,-0 .00107436,-0.00392098,0.00248437,0.00031670,0.00394734,-0.00209347,0.0 0471777,-0.00300484,0.00476046,0.00205070,0.00095529,0.00027252,0.0004 6143,0.00014112,-0.00073201,-0.00107780,0.00051450,0.00004713,-0.00019 328,0.00018051,-0.00007815,-0.00014822,-0.00003023,-0.00025506,0.00218 844,-0.00013701,0.00004726,-0.00000825,0.00092045,0.01227074,0.0276362 3,0.02959301,-0.12151871,0.12002734,-0.05014237,0.00117962,-0.00047432 ,-0.00346959,0.00221416,-0.00004883,0.00079868,-0.00080190,0.00014622, 0.00149270,-0.00293109,-0.00082141,0.00137229,-0.01667220,0.02248990,- 0.00849207,0.00079679,-0.00104721,-0.00204612,-0.00003191,-0.00149794, 0.00002527,-0.00021763,0.00133043,0.00077236,-0.00065794,-0.00031424,- 0.00053777,0.00001894,0.00017647,-0.00005963,0.00009291,0.00022284,-0. 00000053,0.00019788,-0.00048452,-0.00014151,0.00075063,-0.01842232,0.0 0080290,0.13758043,0.12240444,-0.19382261,0.08800895,-0.00080938,0.005 88523,-0.00036401,-0.00198021,-0.00093061,-0.00046781,0.00109090,0.000 39407,-0.00098284,0.00016085,-0.00123391,-0.00025241,0.00204375,0.0016 1897,0.00035732,-0.00088614,0.00081149,0.00146947,0.00024943,0.0001463 1,-0.00026318,0.00028648,-0.00067956,-0.00056963,-0.00004760,-0.000019 01,0.00012225,0.00000040,0.00009811,-0.00003165,0.00002740,-0.00050298 ,-0.00006725,-0.00000883,0.00035721,0.00017737,-0.00124908,-0.02096834 ,0.00103478,-0.12128242,0.20884563,-0.05371149,0.08800697,-0.09039916, -0.01902392,0.02436649,-0.01365665,-0.00025938,-0.00066137,-0.00437253 ,0.00248143,0.00072334,-0.00235264,0.00275540,-0.00000583,0.00122070,0 .00672909,-0.01202069,0.00504180,0.00163766,0.00028573,0.00092446,-0.0 0017134,0.00051971,-0.00003621,0.00039160,-0.00064841,-0.00061207,0.00 035653,0.00034038,0.00034783,-0.00007979,0.00003272,0.00001602,-0.0009 6441,-0.00198514,-0.00027345,0.00042459,-0.00099778,0.00100085,-0.0001 9136,-0.00978478,0.00230131,0.05962538,-0.08817135,0.10084973\\0.00002 601,0.00001705,0.00001279,0.00001348,0.00001937,-0.00000498,-0.0000491 9,0.00001394,0.00002739,0.00002600,-0.00003934,-0.00002712,0.00000320, -0.00000296,0.00000584,-0.00005304,0.00003083,0.00006511,0.00004304,-0 .00007324,-0.00006875,-0.00000596,0.00002487,-0.00001616,-0.00000544,0 .00000767,0.00000154,0.00001577,0.00003240,-0.00003125,0.00000420,0.00 003594,0.00002044,0.00001901,-0.00001046,0.00000972,-0.00001074,-0.000 00895,0.00000780,0.00000006,-0.00003237,-0.00000493,-0.00002643,-0.000 01476,0.00000256\\\@ The archive entry for this job was punched. NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 19 minutes 18.8 seconds. Elapsed time: 0 days 0 hours 1 minutes 37.6 seconds. File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 14 05:05:29 2021.