Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/147290/Gau-2840990.inp" -scrdir="/scratch/webmo-1704971/147290/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2840991. 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 7-Sep-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------- C8H9ONBr(+1) para bromination arenium acetanilide ------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 H 7 B11 6 A10 5 D9 0 Br 7 B12 6 A11 5 D10 0 H 6 B13 7 A12 8 D11 0 H 5 B14 6 A13 7 D12 0 H 3 B15 4 A14 5 D13 0 O 2 B16 3 A15 4 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.51655 B2 1.37849 B3 1.41645 B4 1.34308 B5 1.34322 B6 1.50756 B7 1.54634 B8 1.34349 B9 1.10124 B10 1.0917 B11 1.1144 B12 1.7 B13 1.10455 B14 1.10419 B15 1.0188 B16 1.20811 B17 1.11412 B18 1.11399 B19 1.11382 A1 115.81358 A2 122.28836 A3 117.05747 A4 123.90386 A5 124.87968 A6 109.90316 A7 121.21628 A8 122.29085 A9 121.3642 A10 109.74569 A11 109.53391 A12 116.23085 A13 117.64855 A14 113.39791 A15 122.75653 A16 110.02728 A17 111.0896 A18 110.21471 D1 175.52769 D2 -143.97054 D3 178.99685 D4 -1.4356 D5 -5.89002 D6 -3.84083 D7 -173.02438 D8 158.35249 D9 114.71748 D10 -125.57065 D11 173.18299 D12 178.26979 D13 23.63178 D14 -2.90588 D15 64.92414 D16 -175.15102 D17 -55.22964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5165 estimate D2E/DX2 ! ! R2 R(1,18) 1.1141 estimate D2E/DX2 ! ! R3 R(1,19) 1.114 estimate D2E/DX2 ! ! R4 R(1,20) 1.1138 estimate D2E/DX2 ! ! R5 R(2,3) 1.3785 estimate D2E/DX2 ! ! R6 R(2,17) 1.2081 estimate D2E/DX2 ! ! R7 R(3,4) 1.4164 estimate D2E/DX2 ! ! R8 R(3,16) 1.0188 estimate D2E/DX2 ! ! R9 R(4,5) 1.3431 estimate D2E/DX2 ! ! R10 R(4,9) 1.3435 estimate D2E/DX2 ! ! R11 R(5,6) 1.3432 estimate D2E/DX2 ! ! R12 R(5,15) 1.1042 estimate D2E/DX2 ! ! R13 R(6,7) 1.5076 estimate D2E/DX2 ! ! R14 R(6,14) 1.1046 estimate D2E/DX2 ! ! R15 R(7,8) 1.5463 estimate D2E/DX2 ! ! R16 R(7,12) 1.1144 estimate D2E/DX2 ! ! R17 R(7,13) 1.7 estimate D2E/DX2 ! ! R18 R(8,9) 1.5416 estimate D2E/DX2 ! ! R19 R(8,11) 1.0917 estimate D2E/DX2 ! ! R20 R(9,10) 1.1012 estimate D2E/DX2 ! ! A1 A(2,1,18) 110.0273 estimate D2E/DX2 ! ! A2 A(2,1,19) 111.0896 estimate D2E/DX2 ! ! A3 A(2,1,20) 110.2147 estimate D2E/DX2 ! ! A4 A(18,1,19) 108.3049 estimate D2E/DX2 ! ! A5 A(18,1,20) 108.9378 estimate D2E/DX2 ! ! A6 A(19,1,20) 108.2039 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.8136 estimate D2E/DX2 ! ! A8 A(1,2,17) 121.4109 estimate D2E/DX2 ! ! A9 A(3,2,17) 122.7565 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.2884 estimate D2E/DX2 ! ! A11 A(2,3,16) 123.0678 estimate D2E/DX2 ! ! A12 A(4,3,16) 113.3979 estimate D2E/DX2 ! ! A13 A(3,4,5) 117.0575 estimate D2E/DX2 ! ! A14 A(3,4,9) 121.6634 estimate D2E/DX2 ! ! A15 A(5,4,9) 121.2163 estimate D2E/DX2 ! ! A16 A(4,5,6) 123.9039 estimate D2E/DX2 ! ! A17 A(4,5,15) 118.447 estimate D2E/DX2 ! ! A18 A(6,5,15) 117.6485 estimate D2E/DX2 ! ! A19 A(5,6,7) 124.8797 estimate D2E/DX2 ! ! A20 A(5,6,14) 118.8832 estimate D2E/DX2 ! ! A21 A(7,6,14) 116.2308 estimate D2E/DX2 ! ! A22 A(6,7,8) 109.9032 estimate D2E/DX2 ! ! A23 A(6,7,12) 109.7457 estimate D2E/DX2 ! ! A24 A(6,7,13) 109.5339 estimate D2E/DX2 ! ! A25 A(8,7,12) 109.6078 estimate D2E/DX2 ! ! A26 A(8,7,13) 108.9633 estimate D2E/DX2 ! ! A27 A(12,7,13) 109.0675 estimate D2E/DX2 ! ! A28 A(7,8,9) 116.9856 estimate D2E/DX2 ! ! A29 A(7,8,11) 121.6264 estimate D2E/DX2 ! ! A30 A(9,8,11) 121.3642 estimate D2E/DX2 ! ! A31 A(4,9,8) 119.4849 estimate D2E/DX2 ! ! A32 A(4,9,10) 122.2908 estimate D2E/DX2 ! ! A33 A(8,9,10) 117.5877 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 64.9241 estimate D2E/DX2 ! ! D2 D(18,1,2,17) -116.6194 estimate D2E/DX2 ! ! D3 D(19,1,2,3) -175.151 estimate D2E/DX2 ! ! D4 D(19,1,2,17) 3.3055 estimate D2E/DX2 ! ! D5 D(20,1,2,3) -55.2296 estimate D2E/DX2 ! ! D6 D(20,1,2,17) 123.2268 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 175.5277 estimate D2E/DX2 ! ! D8 D(1,2,3,16) 9.1267 estimate D2E/DX2 ! ! D9 D(17,2,3,4) -2.9059 estimate D2E/DX2 ! ! D10 D(17,2,3,16) -169.3069 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -143.9705 estimate D2E/DX2 ! ! D12 D(2,3,4,9) 38.8807 estimate D2E/DX2 ! ! D13 D(16,3,4,5) 23.6318 estimate D2E/DX2 ! ! D14 D(16,3,4,9) -153.517 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 178.9969 estimate D2E/DX2 ! ! D16 D(3,4,5,15) -0.7063 estimate D2E/DX2 ! ! D17 D(9,4,5,6) -3.8408 estimate D2E/DX2 ! ! D18 D(9,4,5,15) 176.456 estimate D2E/DX2 ! ! D19 D(3,4,9,8) -166.6234 estimate D2E/DX2 ! ! D20 D(3,4,9,10) 4.0064 estimate D2E/DX2 ! ! D21 D(5,4,9,8) 16.3457 estimate D2E/DX2 ! ! D22 D(5,4,9,10) -173.0244 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -1.4356 estimate D2E/DX2 ! ! D24 D(4,5,6,14) 179.5141 estimate D2E/DX2 ! ! D25 D(15,5,6,7) 178.2698 estimate D2E/DX2 ! ! D26 D(15,5,6,14) -0.7806 estimate D2E/DX2 ! ! D27 D(5,6,7,8) -5.89 estimate D2E/DX2 ! ! D28 D(5,6,7,12) 114.7175 estimate D2E/DX2 ! ! D29 D(5,6,7,13) -125.5707 estimate D2E/DX2 ! ! D30 D(14,6,7,8) 173.183 estimate D2E/DX2 ! ! D31 D(14,6,7,12) -66.2095 estimate D2E/DX2 ! ! D32 D(14,6,7,13) 53.5024 estimate D2E/DX2 ! ! D33 D(6,7,8,9) 16.9322 estimate D2E/DX2 ! ! D34 D(6,7,8,11) -164.8202 estimate D2E/DX2 ! ! D35 D(12,7,8,9) -103.7585 estimate D2E/DX2 ! ! D36 D(12,7,8,11) 74.4891 estimate D2E/DX2 ! ! D37 D(13,7,8,9) 136.96 estimate D2E/DX2 ! ! D38 D(13,7,8,11) -44.7924 estimate D2E/DX2 ! ! D39 D(7,8,9,4) -23.395 estimate D2E/DX2 ! ! D40 D(7,8,9,10) 165.5385 estimate D2E/DX2 ! ! D41 D(11,8,9,4) 158.3525 estimate D2E/DX2 ! ! D42 D(11,8,9,10) -12.714 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= 105 maximum allowed number of steps= 120. 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 1.516548 3 7 0 1.240941 0.000000 2.116805 4 6 0 1.402255 0.093372 3.520935 5 6 0 2.456154 0.794746 3.969521 6 6 0 2.728995 0.987411 5.270552 7 6 0 1.886907 0.478188 6.412618 8 6 0 0.592327 -0.166660 5.865445 9 6 0 0.574339 -0.538657 4.369502 10 1 0 -0.226579 -1.208954 4.020256 11 1 0 -0.260677 -0.376871 6.513524 12 1 0 2.462153 -0.276115 6.997424 13 35 0 1.470710 1.772500 7.433176 14 1 0 3.624219 1.572373 5.547017 15 1 0 3.140499 1.246568 3.230085 16 1 0 2.108427 0.135425 1.600010 17 8 0 -1.030688 0.027773 2.146181 18 1 0 0.443631 -0.948090 -0.381550 19 1 0 -1.035654 0.087858 -0.400844 20 1 0 0.596074 0.858586 -0.384869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516548 0.000000 3 N 2.453732 1.378493 0.000000 4 C 3.791045 2.447980 1.416447 0.000000 5 C 4.735125 3.561093 2.353916 1.343078 0.000000 6 C 6.016736 4.744991 3.624280 2.370802 1.343221 7 C 6.701549 5.268831 4.370348 2.957161 2.528433 8 C 5.897633 4.392212 3.807988 2.494058 2.827133 9 C 4.439883 2.959621 2.410218 1.343492 2.340764 10 H 4.204208 2.789527 2.690411 2.144405 3.348797 11 H 6.529624 5.017943 4.661333 3.455729 3.902027 12 H 7.423098 6.014851 5.038654 3.653201 3.211694 13 Br 7.781828 6.349112 5.608774 4.257908 3.731488 14 H 6.810045 5.643757 4.463040 3.351056 2.111297 15 H 4.674411 3.788519 2.530147 2.106169 1.104191 16 H 2.650252 2.114420 1.018799 2.047047 2.483989 17 O 2.381004 1.208109 2.271988 2.795258 4.008850 18 H 1.114120 2.167593 2.788612 4.151264 5.100936 19 H 1.113990 2.180984 3.395462 4.617768 5.638484 20 H 1.113821 2.169760 2.722388 4.060885 4.735470 6 7 8 9 10 6 C 0.000000 7 C 1.507559 0.000000 8 C 2.500225 1.546340 0.000000 9 C 2.789860 2.632705 1.541607 0.000000 10 H 3.888789 3.610633 2.271939 1.101245 0.000000 11 H 3.513458 2.313748 1.091701 2.306569 2.628671 12 H 2.156337 1.114396 2.188518 3.246344 4.118616 13 Br 2.622325 1.700000 2.643799 3.940942 4.839202 14 H 1.104554 2.228173 3.509701 3.891627 4.989531 15 H 2.097619 3.505769 3.928806 3.327233 4.241601 16 H 3.818883 4.829882 4.536932 3.236959 3.621768 17 O 4.981748 5.188229 4.062623 2.800020 2.385004 18 H 6.396507 7.090701 6.297435 4.770452 4.460171 19 H 6.866331 7.424082 6.479311 5.073539 4.677868 20 H 6.045637 6.929414 6.333843 4.955482 4.935241 11 12 13 14 15 11 H 0.000000 12 H 2.767330 0.000000 13 Br 2.909167 2.317253 0.000000 14 H 4.452652 2.621256 2.869712 0.000000 15 H 4.998453 4.119656 4.553106 2.389207 0.000000 16 H 5.478844 5.424626 6.092005 4.465570 2.226422 17 O 4.453128 5.985554 6.103554 5.968219 4.478740 18 H 6.954451 7.679534 8.338251 7.184482 5.013335 19 H 6.973167 8.191551 8.395936 7.700341 5.653893 20 H 7.060326 7.698574 7.919725 6.698240 4.437625 16 17 18 19 20 16 H 0.000000 17 O 3.188093 0.000000 18 H 2.805732 3.084696 0.000000 19 H 3.727053 2.547738 1.806057 0.000000 20 H 2.598060 3.121348 1.813099 1.804664 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.865498 0.109555 -0.528785 2 6 0 3.437190 -0.308294 -0.236794 3 7 0 2.590554 0.697237 0.178364 4 6 0 1.208382 0.479729 0.398845 5 6 0 0.372918 1.479422 0.072548 6 6 0 -0.962079 1.413797 0.205664 7 6 0 -1.720420 0.210998 0.706593 8 6 0 -0.751574 -0.978247 0.902040 9 6 0 0.753730 -0.651394 0.963492 10 1 0 1.430574 -1.434043 1.340431 11 1 0 -1.116408 -2.000303 1.020826 12 1 0 -2.214389 0.454070 1.675505 13 35 0 -2.908483 -0.225106 -0.428448 14 1 0 -1.570576 2.289805 -0.081357 15 1 0 0.802060 2.411898 -0.334347 16 1 0 2.847020 1.683046 0.159483 17 8 0 3.070944 -1.449201 -0.390810 18 1 0 5.359587 0.459091 0.406610 19 1 0 5.455983 -0.741074 -0.939552 20 1 0 4.879758 0.935781 -1.275608 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5728429 0.3217116 0.3062375 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 835.5535218005 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 377 RedAO= T EigKep= 2.36D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3014.16301937 A.U. after 17 cycles NFock= 17 Conv=0.52D-08 -V/T= 2.0014 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.97630 -62.63231 -56.45199 -56.44796 -56.44790 Alpha occ. eigenvalues -- -19.25802 -14.54519 -10.44253 -10.43960 -10.43647 Alpha occ. eigenvalues -- -10.42263 -10.39790 -10.38697 -10.36927 -10.31558 Alpha occ. eigenvalues -- -8.85302 -6.68542 -6.67098 -6.67069 -2.79639 Alpha occ. eigenvalues -- -2.79156 -2.79132 -2.77982 -2.77981 -1.21897 Alpha occ. eigenvalues -- -1.13645 -1.08190 -1.02251 -0.94964 -0.91458 Alpha occ. eigenvalues -- -0.87284 -0.83470 -0.80309 -0.76365 -0.73408 Alpha occ. eigenvalues -- -0.69624 -0.67099 -0.64639 -0.63455 -0.62936 Alpha occ. eigenvalues -- -0.62009 -0.60656 -0.57830 -0.56873 -0.55818 Alpha occ. eigenvalues -- -0.55446 -0.53229 -0.51564 -0.47155 -0.45389 Alpha occ. eigenvalues -- -0.43973 -0.43379 -0.41492 Alpha virt. eigenvalues -- -0.31084 -0.22485 -0.15228 -0.14547 -0.12924 Alpha virt. eigenvalues -- -0.11358 -0.10777 -0.10173 -0.08994 -0.08432 Alpha virt. eigenvalues -- -0.08160 -0.07764 -0.06821 -0.06163 -0.05643 Alpha virt. eigenvalues -- -0.04950 -0.04212 -0.03851 -0.03709 -0.03155 Alpha virt. eigenvalues -- -0.02889 -0.01865 -0.01597 -0.00869 -0.00335 Alpha virt. eigenvalues -- -0.00230 -0.00047 0.00916 0.01166 0.02082 Alpha virt. eigenvalues -- 0.02333 0.03103 0.03223 0.03642 0.04133 Alpha virt. eigenvalues -- 0.05304 0.05801 0.06295 0.06791 0.07114 Alpha virt. eigenvalues -- 0.07295 0.07822 0.08560 0.08787 0.09295 Alpha virt. eigenvalues -- 0.09740 0.10259 0.10589 0.11075 0.11618 Alpha virt. eigenvalues -- 0.11971 0.13033 0.13458 0.13507 0.14455 Alpha virt. eigenvalues -- 0.15338 0.16105 0.17127 0.17770 0.17920 Alpha virt. eigenvalues -- 0.18697 0.20843 0.21492 0.21713 0.22679 Alpha virt. eigenvalues -- 0.23300 0.23936 0.24530 0.26286 0.28087 Alpha virt. eigenvalues -- 0.28904 0.29491 0.30021 0.31340 0.32147 Alpha virt. eigenvalues -- 0.32499 0.33694 0.34004 0.34566 0.36039 Alpha virt. eigenvalues -- 0.36738 0.38554 0.38805 0.39163 0.40045 Alpha virt. eigenvalues -- 0.41406 0.42336 0.43311 0.43684 0.44847 Alpha virt. eigenvalues -- 0.46088 0.46899 0.47688 0.48298 0.49288 Alpha virt. eigenvalues -- 0.49713 0.50522 0.51159 0.52148 0.52296 Alpha virt. eigenvalues -- 0.52953 0.54222 0.54531 0.56519 0.56878 Alpha virt. eigenvalues -- 0.57911 0.59874 0.60122 0.61046 0.62105 Alpha virt. eigenvalues -- 0.62296 0.63121 0.63835 0.65197 0.66433 Alpha virt. eigenvalues -- 0.67615 0.67974 0.70075 0.70568 0.71449 Alpha virt. eigenvalues -- 0.72601 0.74879 0.76042 0.78680 0.80726 Alpha virt. eigenvalues -- 0.83138 0.84413 0.85889 0.89238 0.90176 Alpha virt. eigenvalues -- 0.91941 0.93342 0.93552 0.95603 0.97155 Alpha virt. eigenvalues -- 0.97555 0.99723 1.00498 1.00549 1.02175 Alpha virt. eigenvalues -- 1.04411 1.04786 1.07965 1.08726 1.10805 Alpha virt. eigenvalues -- 1.11581 1.12477 1.14455 1.14711 1.15489 Alpha virt. eigenvalues -- 1.16668 1.18509 1.21025 1.21878 1.26144 Alpha virt. eigenvalues -- 1.26575 1.27920 1.30380 1.32083 1.34756 Alpha virt. eigenvalues -- 1.35355 1.37449 1.38528 1.41693 1.44990 Alpha virt. eigenvalues -- 1.48919 1.51957 1.52459 1.56086 1.56933 Alpha virt. eigenvalues -- 1.57845 1.61228 1.63003 1.65796 1.66766 Alpha virt. eigenvalues -- 1.69453 1.70836 1.72811 1.73891 1.74661 Alpha virt. eigenvalues -- 1.78582 1.79273 1.79451 1.82412 1.85078 Alpha virt. eigenvalues -- 1.87459 1.89886 1.91564 1.93509 1.95443 Alpha virt. eigenvalues -- 1.96770 2.02015 2.02611 2.05696 2.07297 Alpha virt. eigenvalues -- 2.08120 2.11044 2.12072 2.15623 2.17125 Alpha virt. eigenvalues -- 2.17950 2.21138 2.23465 2.27416 2.30558 Alpha virt. eigenvalues -- 2.38192 2.43129 2.44541 2.46045 2.51548 Alpha virt. eigenvalues -- 2.52709 2.54144 2.55034 2.58449 2.59922 Alpha virt. eigenvalues -- 2.61675 2.62714 2.65914 2.69310 2.69940 Alpha virt. eigenvalues -- 2.71771 2.76009 2.77269 2.78741 2.80996 Alpha virt. eigenvalues -- 2.84674 2.88509 2.91211 2.94759 2.97760 Alpha virt. eigenvalues -- 2.98984 3.00381 3.04723 3.06158 3.08855 Alpha virt. eigenvalues -- 3.09366 3.12839 3.16097 3.17392 3.19390 Alpha virt. eigenvalues -- 3.20935 3.24242 3.25257 3.26652 3.27036 Alpha virt. eigenvalues -- 3.28331 3.29952 3.31150 3.32832 3.33163 Alpha virt. eigenvalues -- 3.34854 3.36314 3.38815 3.39746 3.41471 Alpha virt. eigenvalues -- 3.41910 3.45141 3.46654 3.47563 3.49023 Alpha virt. eigenvalues -- 3.51986 3.52272 3.53144 3.57814 3.59032 Alpha virt. eigenvalues -- 3.59790 3.61895 3.64315 3.66411 3.67193 Alpha virt. eigenvalues -- 3.70966 3.72160 3.76019 3.81759 3.87689 Alpha virt. eigenvalues -- 3.98615 4.01970 4.06357 4.08590 4.13427 Alpha virt. eigenvalues -- 4.20577 4.28609 4.30152 4.52581 4.83033 Alpha virt. eigenvalues -- 4.85160 4.88372 4.94731 4.95795 4.97821 Alpha virt. eigenvalues -- 5.14539 5.24436 5.29806 5.47100 5.95607 Alpha virt. eigenvalues -- 6.08522 6.08897 6.22648 6.23473 6.31284 Alpha virt. eigenvalues -- 6.69697 6.74253 6.87893 6.92336 7.09440 Alpha virt. eigenvalues -- 7.14602 7.44811 7.46624 7.72601 23.47582 Alpha virt. eigenvalues -- 23.56131 23.70391 23.80674 23.87696 23.94090 Alpha virt. eigenvalues -- 23.99435 24.03000 35.49824 48.00711 49.88438 Alpha virt. eigenvalues -- 289.66156 289.67611 289.953111020.86209 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.497368 0.036798 -0.082038 -0.144222 -0.024197 0.016479 2 C 0.036798 4.985318 0.305141 -0.021896 -0.213065 0.013138 3 N -0.082038 0.305141 6.643701 0.111450 -0.053153 0.038896 4 C -0.144222 -0.021896 0.111450 7.773964 -1.452621 -0.050219 5 C -0.024197 -0.213065 -0.053153 -1.452621 9.765596 -0.038733 6 C 0.016479 0.013138 0.038896 -0.050219 -0.038733 5.618409 7 C -0.000779 -0.034301 0.007492 -0.628583 0.639877 0.101997 8 C -0.004052 0.028034 0.023514 0.195469 -0.887243 0.064986 9 C 0.064096 0.133012 0.004752 -0.107069 -1.679090 -0.076546 10 H 0.000896 0.007379 -0.001709 -0.087271 0.003456 -0.006689 11 H 0.000003 0.000623 -0.000222 -0.004125 -0.000128 0.003571 12 H 0.000000 0.000108 0.000355 0.030094 -0.041684 0.006286 13 Br 0.000743 0.001742 0.000900 -0.051190 0.011777 -0.047303 14 H 0.000012 0.000334 -0.000666 0.045498 -0.044022 0.397872 15 H -0.000757 0.002969 0.002283 -0.181199 0.519000 -0.009629 16 H 0.013278 -0.006681 0.347274 -0.054835 -0.037526 0.003273 17 O 0.028510 0.367714 -0.070183 -0.091119 -0.032011 0.013858 18 H 0.367529 -0.011753 0.012323 0.002372 -0.006077 -0.000585 19 H 0.451781 -0.069321 0.000660 -0.003256 0.000324 -0.000054 20 H 0.392814 -0.046430 0.011699 -0.009226 0.017171 0.000528 7 8 9 10 11 12 1 C -0.000779 -0.004052 0.064096 0.000896 0.000003 0.000000 2 C -0.034301 0.028034 0.133012 0.007379 0.000623 0.000108 3 N 0.007492 0.023514 0.004752 -0.001709 -0.000222 0.000355 4 C -0.628583 0.195469 -0.107069 -0.087271 -0.004125 0.030094 5 C 0.639877 -0.887243 -1.679090 0.003456 -0.000128 -0.041684 6 C 0.101997 0.064986 -0.076546 -0.006689 0.003571 0.006286 7 C 5.785556 0.032012 -0.086740 -0.002010 -0.016886 0.368359 8 C 0.032012 5.777187 0.413859 -0.004798 0.370565 0.016959 9 C -0.086740 0.413859 6.793303 0.452097 0.002151 -0.044441 10 H -0.002010 -0.004798 0.452097 0.470721 -0.001396 -0.000129 11 H -0.016886 0.370565 0.002151 -0.001396 0.448777 -0.002190 12 H 0.368359 0.016959 -0.044441 -0.000129 -0.002190 0.517056 13 Br 0.185517 -0.027089 0.039484 -0.000041 0.001070 -0.066226 14 H -0.056692 0.012607 -0.000936 0.000044 -0.000109 -0.003214 15 H 0.021077 -0.011897 -0.003058 -0.000219 0.000050 -0.000321 16 H -0.001371 0.004399 0.039400 0.000132 0.000008 -0.000011 17 O -0.003542 -0.026674 0.096441 -0.010983 -0.000257 0.000007 18 H -0.000052 -0.000413 0.002799 -0.000046 0.000000 -0.000000 19 H 0.000031 -0.000205 0.001842 0.000016 0.000000 0.000000 20 H 0.000002 0.000492 -0.007978 0.000009 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000743 0.000012 -0.000757 0.013278 0.028510 0.367529 2 C 0.001742 0.000334 0.002969 -0.006681 0.367714 -0.011753 3 N 0.000900 -0.000666 0.002283 0.347274 -0.070183 0.012323 4 C -0.051190 0.045498 -0.181199 -0.054835 -0.091119 0.002372 5 C 0.011777 -0.044022 0.519000 -0.037526 -0.032011 -0.006077 6 C -0.047303 0.397872 -0.009629 0.003273 0.013858 -0.000585 7 C 0.185517 -0.056692 0.021077 -0.001371 -0.003542 -0.000052 8 C -0.027089 0.012607 -0.011897 0.004399 -0.026674 -0.000413 9 C 0.039484 -0.000936 -0.003058 0.039400 0.096441 0.002799 10 H -0.000041 0.000044 -0.000219 0.000132 -0.010983 -0.000046 11 H 0.001070 -0.000109 0.000050 0.000008 -0.000257 0.000000 12 H -0.066226 -0.003214 -0.000321 -0.000011 0.000007 -0.000000 13 Br 34.735849 -0.000236 -0.000195 0.000018 -0.000559 -0.000004 14 H -0.000236 0.489903 -0.007240 -0.000048 -0.000016 -0.000000 15 H -0.000195 -0.007240 0.532678 0.008332 -0.000151 0.000023 16 H 0.000018 -0.000048 0.008332 0.406293 0.004907 0.000456 17 O -0.000559 -0.000016 -0.000151 0.004907 8.127405 -0.001358 18 H -0.000004 -0.000000 0.000023 0.000456 -0.001358 0.510200 19 H 0.000001 0.000000 0.000001 -0.000159 0.002103 -0.018412 20 H 0.000011 0.000000 -0.000057 0.000569 0.000516 -0.026413 19 20 1 C 0.451781 0.392814 2 C -0.069321 -0.046430 3 N 0.000660 0.011699 4 C -0.003256 -0.009226 5 C 0.000324 0.017171 6 C -0.000054 0.000528 7 C 0.000031 0.000002 8 C -0.000205 0.000492 9 C 0.001842 -0.007978 10 H 0.000016 0.000009 11 H 0.000000 -0.000000 12 H 0.000000 0.000000 13 Br 0.000001 0.000011 14 H 0.000000 0.000000 15 H 0.000001 -0.000057 16 H -0.000159 0.000569 17 O 0.002103 0.000516 18 H -0.018412 -0.026413 19 H 0.466810 -0.019561 20 H -0.019561 0.528483 Mulliken charges: 1 1 C -0.614262 2 C 0.521138 3 N -0.302470 4 C 0.727983 5 C -0.447650 6 C -0.049536 7 C -0.310965 8 C 0.022289 9 C -0.037376 10 H 0.180541 11 H 0.198495 12 H 0.218992 13 Br 0.215731 14 H 0.166910 15 H 0.128310 16 H 0.272293 17 O -0.404609 18 H 0.169414 19 H 0.187399 20 H 0.157372 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.100076 2 C 0.521138 3 N -0.030177 4 C 0.727983 5 C -0.319339 6 C 0.117374 7 C -0.091973 8 C 0.220783 9 C 0.143165 13 Br 0.215731 17 O -0.404609 Electronic spatial extent (au): = 3290.5649 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7028 Y= 4.0772 Z= 2.5991 Tot= 5.5393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4540 YY= -64.7625 ZZ= -71.1709 XY= 9.9012 XZ= -2.8094 YZ= -3.7339 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.3418 YY= -6.9667 ZZ= -13.3751 XY= 9.9012 XZ= -2.8094 YZ= -3.7339 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.7292 YYY= 9.0945 ZZZ= -12.6262 XYY= -30.8682 XXY= 27.1064 XXZ= -11.3164 XZZ= -28.7537 YZZ= -6.2464 YYZ= 0.0408 XYZ= -5.2367 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2428.7935 YYYY= -376.2316 ZZZZ= -218.4716 XXXY= 91.3117 XXXZ= -5.6619 YYYX= 49.1004 YYYZ= -16.4309 ZZZX= 25.5880 ZZZY= 2.0856 XXYY= -584.1220 XXZZ= -519.7617 YYZZ= -104.3900 XXYZ= 2.5409 YYXZ= 13.7086 ZZXY= 4.8587 N-N= 8.355535218005D+02 E-N=-8.831371579082D+03 KE= 3.009852631226D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004044053 0.000341007 -0.011489860 2 6 -0.035605737 -0.001001689 -0.034619117 3 7 0.026313785 0.000958053 0.050502680 4 6 -0.017773801 -0.023491347 -0.074930946 5 6 0.073631243 0.046298323 0.008506014 6 6 0.022106963 -0.001179038 0.013531299 7 6 0.003057629 -0.103902629 -0.105063629 8 6 0.034980865 -0.029399295 -0.090840983 9 6 -0.067388073 -0.010478002 0.125152521 10 1 0.007174754 0.014205593 0.005070946 11 1 0.007107843 -0.004524746 -0.002417399 12 1 -0.004661492 -0.001792626 -0.011595466 13 35 -0.038246119 0.123887818 0.100744709 14 1 -0.010468971 -0.008190285 -0.001274153 15 1 -0.007571950 -0.002440275 0.008678417 16 1 -0.010279056 0.003015989 -0.005092711 17 8 0.006923889 -0.001462866 0.008340076 18 1 -0.002982763 0.011648606 0.003358322 19 1 0.014598263 -0.001393461 0.010774659 20 1 -0.004961325 -0.011099132 0.002664620 ------------------------------------------------------------------- Cartesian Forces: Max 0.125152521 RMS 0.041199738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.164166266 RMS 0.023593193 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00231 0.00547 0.00547 0.01131 0.01474 Eigenvalues --- 0.01486 0.01554 0.01674 0.01849 0.01976 Eigenvalues --- 0.02433 0.02764 0.02841 0.05616 0.07177 Eigenvalues --- 0.07180 0.07263 0.09944 0.15448 0.15781 Eigenvalues --- 0.15818 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.21604 0.22057 0.22312 Eigenvalues --- 0.23278 0.24971 0.24992 0.25000 0.27517 Eigenvalues --- 0.27919 0.30701 0.31060 0.32139 0.32168 Eigenvalues --- 0.32181 0.32199 0.32914 0.33183 0.33223 Eigenvalues --- 0.33545 0.34617 0.43000 0.44530 0.49379 Eigenvalues --- 0.53413 0.53744 0.56477 1.00852 RFO step: Lambda=-1.18140233D-01 EMin= 2.31000661D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.03766261 RMS(Int)= 0.00182501 Iteration 2 RMS(Cart)= 0.00172441 RMS(Int)= 0.00023615 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00023615 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86586 -0.00531 0.00000 -0.00737 -0.00737 2.85849 R2 2.10538 -0.01225 0.00000 -0.01644 -0.01644 2.08894 R3 2.10514 -0.01756 0.00000 -0.02355 -0.02355 2.08158 R4 2.10482 -0.01213 0.00000 -0.01627 -0.01627 2.08855 R5 2.60497 0.02532 0.00000 0.02442 0.02442 2.62939 R6 2.28299 -0.00159 0.00000 -0.00083 -0.00083 2.28216 R7 2.67670 -0.02407 0.00000 -0.02592 -0.02592 2.65078 R8 1.92525 -0.00577 0.00000 -0.00604 -0.00604 1.91921 R9 2.53805 0.07695 0.00000 0.06968 0.06955 2.60760 R10 2.53883 0.05603 0.00000 0.05096 0.05077 2.58961 R11 2.53832 -0.00038 0.00000 0.00075 0.00083 2.53915 R12 2.08662 -0.01150 0.00000 -0.01507 -0.01507 2.07155 R13 2.84887 -0.00296 0.00000 -0.00706 -0.00684 2.84204 R14 2.08730 -0.01314 0.00000 -0.01724 -0.01724 2.07007 R15 2.92216 -0.01812 0.00000 -0.03197 -0.03181 2.89035 R16 2.10590 -0.00728 0.00000 -0.00977 -0.00977 2.09613 R17 3.21253 0.16417 0.00000 0.21661 0.21661 3.42914 R18 2.91321 -0.09943 0.00000 -0.14784 -0.14800 2.76522 R19 2.06302 -0.00612 0.00000 -0.00778 -0.00778 2.05524 R20 2.08105 -0.01547 0.00000 -0.02013 -0.02013 2.06092 A1 1.92034 0.00185 0.00000 0.00381 0.00380 1.92414 A2 1.93888 -0.00743 0.00000 -0.01571 -0.01569 1.92319 A3 1.92361 0.00328 0.00000 0.00704 0.00704 1.93065 A4 1.89028 0.00267 0.00000 0.00553 0.00553 1.89581 A5 1.90132 -0.00277 0.00000 -0.00598 -0.00599 1.89533 A6 1.88851 0.00243 0.00000 0.00539 0.00542 1.89393 A7 2.02133 -0.00564 0.00000 -0.00902 -0.00902 2.01230 A8 2.11902 0.01507 0.00000 0.02418 0.02418 2.14320 A9 2.14251 -0.00941 0.00000 -0.01506 -0.01506 2.12744 A10 2.13433 0.01153 0.00000 0.02016 0.02017 2.15450 A11 2.14794 -0.01418 0.00000 -0.02802 -0.02803 2.11990 A12 1.97917 0.00293 0.00000 0.00861 0.00862 1.98779 A13 2.04304 0.00597 0.00000 0.00388 0.00411 2.04715 A14 2.12343 -0.00091 0.00000 -0.00718 -0.00695 2.11648 A15 2.11562 -0.00503 0.00000 0.00346 0.00299 2.11862 A16 2.16253 -0.02078 0.00000 -0.02678 -0.02695 2.13558 A17 2.06729 0.01177 0.00000 0.01632 0.01640 2.08369 A18 2.05335 0.00900 0.00000 0.01043 0.01052 2.06387 A19 2.17956 -0.01190 0.00000 -0.02183 -0.02163 2.15794 A20 2.07490 0.00807 0.00000 0.01546 0.01536 2.09026 A21 2.02861 0.00381 0.00000 0.00634 0.00623 2.03484 A22 1.91817 0.02017 0.00000 0.02523 0.02538 1.94355 A23 1.91542 -0.00842 0.00000 -0.02337 -0.02370 1.89173 A24 1.91173 -0.00291 0.00000 0.00980 0.00957 1.92130 A25 1.91302 -0.01484 0.00000 -0.03108 -0.03074 1.88228 A26 1.90177 0.00190 0.00000 0.01263 0.01176 1.91353 A27 1.90359 0.00405 0.00000 0.00695 0.00713 1.91072 A28 2.04178 0.02538 0.00000 0.03729 0.03735 2.07913 A29 2.12278 -0.01242 0.00000 -0.01813 -0.01819 2.10460 A30 2.11820 -0.01295 0.00000 -0.01894 -0.01897 2.09924 A31 2.08541 -0.00434 0.00000 -0.00460 -0.00527 2.08013 A32 2.13438 0.00383 0.00000 0.00578 0.00605 2.14043 A33 2.05229 0.00098 0.00000 0.00026 0.00058 2.05287 D1 1.13314 -0.00038 0.00000 -0.00199 -0.00200 1.13114 D2 -2.03539 0.00032 0.00000 0.00168 0.00170 -2.03369 D3 -3.05696 -0.00060 0.00000 -0.00268 -0.00270 -3.05966 D4 0.05769 0.00010 0.00000 0.00098 0.00101 0.05870 D5 -0.96394 -0.00021 0.00000 -0.00147 -0.00150 -0.96544 D6 2.15071 0.00049 0.00000 0.00220 0.00220 2.15291 D7 3.06354 0.00119 0.00000 0.00341 0.00334 3.06688 D8 0.15929 -0.00072 0.00000 -0.00180 -0.00179 0.15751 D9 -0.05072 0.00007 0.00000 -0.00098 -0.00099 -0.05171 D10 -2.95496 -0.00184 0.00000 -0.00619 -0.00612 -2.96108 D11 -2.51276 -0.00354 0.00000 -0.01638 -0.01642 -2.52918 D12 0.67860 -0.00415 0.00000 -0.02019 -0.02024 0.65836 D13 0.41245 -0.00411 0.00000 -0.01648 -0.01643 0.39602 D14 -2.67938 -0.00472 0.00000 -0.02029 -0.02025 -2.69963 D15 3.12408 -0.00159 0.00000 -0.00510 -0.00493 3.11915 D16 -0.01233 0.00062 0.00000 0.00038 0.00030 -0.01203 D17 -0.06704 -0.00087 0.00000 -0.00164 -0.00141 -0.06845 D18 3.07974 0.00134 0.00000 0.00385 0.00382 3.08356 D19 -2.90813 -0.00353 0.00000 -0.01291 -0.01273 -2.92086 D20 0.06993 0.00002 0.00000 -0.00238 -0.00249 0.06744 D21 0.28529 -0.00448 0.00000 -0.01687 -0.01673 0.26856 D22 -3.01985 -0.00093 0.00000 -0.00634 -0.00648 -3.02633 D23 -0.02506 0.00036 0.00000 -0.00191 -0.00212 -0.02717 D24 3.13311 0.00201 0.00000 0.00109 0.00064 3.13376 D25 3.11139 -0.00182 0.00000 -0.00734 -0.00728 3.10412 D26 -0.01362 -0.00018 0.00000 -0.00434 -0.00451 -0.01814 D27 -0.10280 0.01085 0.00000 0.02967 0.02924 -0.07356 D28 2.00220 -0.00009 0.00000 -0.00764 -0.00800 1.99420 D29 -2.19162 -0.00208 0.00000 -0.00742 -0.00800 -2.19963 D30 3.02261 0.00929 0.00000 0.02683 0.02665 3.04926 D31 -1.15557 -0.00166 0.00000 -0.01048 -0.01059 -1.16616 D32 0.93379 -0.00364 0.00000 -0.01026 -0.01060 0.92320 D33 0.29552 -0.00512 0.00000 -0.03166 -0.03248 0.26305 D34 -2.87665 -0.00455 0.00000 -0.02389 -0.02446 -2.90111 D35 -1.81093 0.00197 0.00000 0.00100 0.00055 -1.81038 D36 1.30008 0.00255 0.00000 0.00878 0.00857 1.30865 D37 2.39040 0.00471 0.00000 0.00341 0.00321 2.39361 D38 -0.78178 0.00528 0.00000 0.01119 0.01123 -0.77055 D39 -0.40832 0.00942 0.00000 0.03761 0.03732 -0.37100 D40 2.88919 0.00574 0.00000 0.02702 0.02703 2.91623 D41 2.76377 0.00884 0.00000 0.02984 0.02931 2.79309 D42 -0.22190 0.00516 0.00000 0.01926 0.01903 -0.20287 Item Value Threshold Converged? Maximum Force 0.164166 0.000450 NO RMS Force 0.023593 0.000300 NO Maximum Displacement 0.113238 0.001800 NO RMS Displacement 0.038513 0.001200 NO Predicted change in Energy=-5.500145D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000917 -0.009732 0.005055 2 6 0 -0.022186 -0.001565 1.517533 3 7 0 1.227305 0.007666 2.129679 4 6 0 1.407573 0.103475 3.517477 5 6 0 2.503412 0.812178 3.965749 6 6 0 2.759738 0.989366 5.272777 7 6 0 1.874858 0.471426 6.373035 8 6 0 0.611143 -0.181459 5.810752 9 6 0 0.560321 -0.527998 4.389998 10 1 0 -0.248919 -1.178839 4.056941 11 1 0 -0.231840 -0.405626 6.460348 12 1 0 2.434755 -0.302057 6.937501 13 35 0 1.416110 1.823929 7.492473 14 1 0 3.646559 1.553518 5.581411 15 1 0 3.190135 1.258532 3.237144 16 1 0 2.079095 0.144636 1.593825 17 8 0 -1.046278 0.020695 2.157221 18 1 0 0.450268 -0.948155 -0.366093 19 1 0 -1.026225 0.067895 -0.390011 20 1 0 0.589125 0.841569 -0.380477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512650 0.000000 3 N 2.454151 1.391415 0.000000 4 C 3.785996 2.460695 1.402733 0.000000 5 C 4.757551 3.610344 2.376308 1.379881 0.000000 6 C 6.030614 4.777332 3.631962 2.386258 1.343659 7 C 6.655916 5.234348 4.317461 2.916840 2.511219 8 C 5.840396 4.343409 3.737074 2.444299 2.823479 9 C 4.450990 2.977835 2.416784 1.370360 2.398263 10 H 4.224465 2.808198 2.702105 2.163173 3.398204 11 H 6.471543 4.963732 4.588530 3.406955 3.897137 12 H 7.353690 5.958432 4.966791 3.593901 3.174515 13 Br 7.837838 6.411008 5.665158 4.331354 3.826702 14 H 6.844236 5.691491 4.489643 3.372759 2.113465 15 H 4.715687 3.855374 2.577566 2.142492 1.096214 16 H 2.621920 2.107742 1.015602 2.037909 2.500336 17 O 2.392807 1.207667 2.273787 2.806873 4.061714 18 H 1.105421 2.160392 2.783210 4.135756 5.106763 19 H 1.101526 2.156767 3.380956 4.603596 5.655523 20 H 1.105213 2.164952 2.720947 4.050764 4.749215 6 7 8 9 10 6 C 0.000000 7 C 1.503942 0.000000 8 C 2.505336 1.529509 0.000000 9 C 2.814094 2.580561 1.463289 0.000000 10 H 3.902741 3.549380 2.193246 1.090592 0.000000 11 H 3.507971 2.283642 1.087587 2.220099 2.524780 12 H 2.131829 1.109226 2.147013 3.170855 4.033420 13 Br 2.725597 1.814623 2.738200 3.986137 4.857141 14 H 1.095433 2.221827 3.503783 3.908585 4.996452 15 H 2.097974 3.490459 3.917683 3.381817 4.294175 16 H 3.835561 4.794722 4.477019 3.252337 3.638431 17 O 5.013059 5.148717 4.016989 2.804910 2.384031 18 H 6.394098 7.032817 6.226325 4.775882 4.483895 19 H 6.873848 7.370069 6.418147 5.071558 4.683368 20 H 6.057449 6.884769 6.275221 4.963263 4.947227 11 12 13 14 15 11 H 0.000000 12 H 2.710928 0.000000 13 Br 2.958367 2.421868 0.000000 14 H 4.433142 2.598194 2.949607 0.000000 15 H 4.986821 4.086402 4.644853 2.406435 0.000000 16 H 5.415372 5.374096 6.168762 4.510292 2.275010 17 O 4.400223 5.922232 6.146537 6.008106 4.543750 18 H 6.881853 7.595928 8.388943 7.200517 5.035837 19 H 6.912502 8.112193 8.436955 7.726568 5.687843 20 H 7.001883 7.633285 7.976984 6.737869 4.475075 16 17 18 19 20 16 H 0.000000 17 O 3.178165 0.000000 18 H 2.772823 3.089569 0.000000 19 H 3.685716 2.547748 1.792474 0.000000 20 H 2.569746 3.128624 1.795160 1.791094 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.875642 0.076117 -0.547974 2 6 0 3.453787 -0.341509 -0.244614 3 7 0 2.601773 0.687764 0.143595 4 6 0 1.230891 0.508596 0.380748 5 6 0 0.388106 1.544848 0.034389 6 6 0 -0.944125 1.472156 0.193438 7 6 0 -1.654562 0.258515 0.726537 8 6 0 -0.681964 -0.898679 0.959678 9 6 0 0.755710 -0.627064 0.982717 10 1 0 1.412554 -1.411821 1.359685 11 1 0 -1.052187 -1.907451 1.127486 12 1 0 -2.110961 0.520937 1.702865 13 35 0 -2.954061 -0.260421 -0.428826 14 1 0 -1.572781 2.323551 -0.089216 15 1 0 0.810136 2.460677 -0.395535 16 1 0 2.885228 1.661222 0.084609 17 8 0 3.069533 -1.481275 -0.352973 18 1 0 5.366287 0.455747 0.366961 19 1 0 5.452017 -0.783352 -0.925419 20 1 0 4.892257 0.873196 -1.313405 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4779297 0.3172035 0.3014855 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 826.0052678280 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 377 RedAO= T EigKep= 2.65D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147290/Gau-2840991.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999836 0.017997 -0.001996 0.000619 Ang= 2.08 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3014.21627031 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003189492 0.000407572 -0.006026434 2 6 -0.030076812 -0.002622160 -0.024064064 3 7 0.022645626 0.002269647 0.044066007 4 6 -0.005625502 -0.016105867 -0.054189885 5 6 0.041260828 0.022763936 0.002901758 6 6 0.009831792 -0.000015559 0.014804687 7 6 -0.008511123 -0.045010674 -0.060637988 8 6 0.025147921 -0.016993758 -0.063821745 9 6 -0.041642617 0.001765661 0.092187002 10 1 0.003675246 0.009886140 0.000033242 11 1 0.006075136 -0.005323205 0.000438090 12 1 -0.003644515 0.002066371 -0.003180512 13 35 -0.015469033 0.051499931 0.045431507 14 1 -0.005987426 -0.004914566 -0.001138332 15 1 -0.005660571 -0.002185019 0.004364893 16 1 -0.006902378 0.004168523 -0.005024713 17 8 0.007835513 -0.001046759 0.003335056 18 1 -0.001533633 0.006885481 0.002155737 19 1 0.008085717 -0.000758677 0.006646189 20 1 -0.002693662 -0.006737019 0.001719508 ------------------------------------------------------------------- Cartesian Forces: Max 0.092187002 RMS 0.024642802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071035901 RMS 0.013134983 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.33D-02 DEPred=-5.50D-02 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4425D-01 Trust test= 9.68D-01 RLast= 3.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.524 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.74831. Iteration 1 RMS(Cart)= 0.05511349 RMS(Int)= 0.01940084 Iteration 2 RMS(Cart)= 0.01870955 RMS(Int)= 0.00112870 Iteration 3 RMS(Cart)= 0.00012212 RMS(Int)= 0.00112703 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00112703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85849 -0.00439 -0.01288 0.00000 -0.01288 2.84561 R2 2.08894 -0.00720 -0.02874 0.00000 -0.02874 2.06020 R3 2.08158 -0.00996 -0.04118 0.00000 -0.04118 2.04040 R4 2.08855 -0.00723 -0.02844 0.00000 -0.02844 2.06011 R5 2.62939 0.02081 0.04269 0.00000 0.04269 2.67209 R6 2.28216 -0.00490 -0.00146 0.00000 -0.00146 2.28070 R7 2.65078 -0.02281 -0.04531 0.00000 -0.04531 2.60547 R8 1.91921 -0.00258 -0.01056 0.00000 -0.01056 1.90865 R9 2.60760 0.03917 0.12159 0.00000 0.12080 2.72839 R10 2.58961 0.03463 0.08877 0.00000 0.08774 2.67734 R11 2.53915 0.00065 0.00145 0.00000 0.00180 2.54095 R12 2.07155 -0.00734 -0.02635 0.00000 -0.02635 2.04519 R13 2.84204 -0.00674 -0.01195 0.00000 -0.01076 2.83128 R14 2.07007 -0.00770 -0.03013 0.00000 -0.03013 2.03994 R15 2.89035 -0.01796 -0.05561 0.00000 -0.05479 2.83556 R16 2.09613 -0.00490 -0.01708 0.00000 -0.01708 2.07905 R17 3.42914 0.07032 0.37869 0.00000 0.37869 3.80783 R18 2.76522 -0.07104 -0.25875 0.00000 -0.25940 2.50582 R19 2.05524 -0.00335 -0.01359 0.00000 -0.01359 2.04165 R20 2.06092 -0.00864 -0.03520 0.00000 -0.03520 2.02572 A1 1.92414 0.00079 0.00665 0.00000 0.00663 1.93077 A2 1.92319 -0.00487 -0.02743 0.00000 -0.02736 1.89583 A3 1.93065 0.00194 0.01231 0.00000 0.01234 1.94299 A4 1.89581 0.00200 0.00967 0.00000 0.00970 1.90551 A5 1.89533 -0.00164 -0.01047 0.00000 -0.01052 1.88481 A6 1.89393 0.00185 0.00947 0.00000 0.00959 1.90352 A7 2.01230 -0.00417 -0.01578 0.00000 -0.01579 1.99652 A8 2.14320 0.01004 0.04227 0.00000 0.04226 2.18546 A9 2.12744 -0.00586 -0.02634 0.00000 -0.02635 2.10109 A10 2.15450 0.00880 0.03525 0.00000 0.03525 2.18975 A11 2.11990 -0.01111 -0.04901 0.00000 -0.04906 2.07084 A12 1.98779 0.00254 0.01507 0.00000 0.01511 2.00289 A13 2.04715 0.00292 0.00719 0.00000 0.00838 2.05553 A14 2.11648 0.00158 -0.01215 0.00000 -0.01093 2.10555 A15 2.11862 -0.00445 0.00524 0.00000 0.00281 2.12143 A16 2.13558 -0.01328 -0.04712 0.00000 -0.04800 2.08758 A17 2.08369 0.00592 0.02867 0.00000 0.02910 2.11279 A18 2.06387 0.00734 0.01838 0.00000 0.01880 2.08267 A19 2.15794 -0.00833 -0.03781 0.00000 -0.03660 2.12134 A20 2.09026 0.00524 0.02685 0.00000 0.02629 2.11655 A21 2.03484 0.00309 0.01088 0.00000 0.01025 2.04508 A22 1.94355 0.01415 0.04438 0.00000 0.04518 1.98874 A23 1.89173 -0.00477 -0.04143 0.00000 -0.04270 1.84903 A24 1.92130 -0.00272 0.01674 0.00000 0.01543 1.93673 A25 1.88228 -0.00808 -0.05374 0.00000 -0.05199 1.83029 A26 1.91353 0.00094 0.02057 0.00000 0.01637 1.92990 A27 1.91072 0.00018 0.01247 0.00000 0.01326 1.92398 A28 2.07913 0.01553 0.06529 0.00000 0.06546 2.14459 A29 2.10460 -0.00905 -0.03179 0.00000 -0.03196 2.07263 A30 2.09924 -0.00647 -0.03316 0.00000 -0.03330 2.06594 A31 2.08013 -0.00136 -0.00922 0.00000 -0.01228 2.06785 A32 2.14043 -0.00103 0.01058 0.00000 0.01183 2.15226 A33 2.05287 0.00272 0.00101 0.00000 0.00243 2.05530 D1 1.13114 -0.00037 -0.00350 0.00000 -0.00356 1.12758 D2 -2.03369 0.00016 0.00297 0.00000 0.00309 -2.03060 D3 -3.05966 -0.00049 -0.00471 0.00000 -0.00476 -3.06442 D4 0.05870 0.00005 0.00176 0.00000 0.00189 0.06059 D5 -0.96544 -0.00009 -0.00263 0.00000 -0.00279 -0.96823 D6 2.15291 0.00045 0.00384 0.00000 0.00386 2.15678 D7 3.06688 0.00090 0.00584 0.00000 0.00551 3.07239 D8 0.15751 -0.00060 -0.00312 0.00000 -0.00307 0.15444 D9 -0.05171 0.00013 -0.00174 0.00000 -0.00179 -0.05350 D10 -2.96108 -0.00137 -0.01070 0.00000 -0.01037 -2.97145 D11 -2.52918 -0.00399 -0.02871 0.00000 -0.02887 -2.55805 D12 0.65836 -0.00505 -0.03539 0.00000 -0.03563 0.62273 D13 0.39602 -0.00434 -0.02872 0.00000 -0.02848 0.36754 D14 -2.69963 -0.00540 -0.03540 0.00000 -0.03524 -2.73487 D15 3.11915 -0.00114 -0.00862 0.00000 -0.00768 3.11147 D16 -0.01203 0.00035 0.00052 0.00000 0.00017 -0.01186 D17 -0.06845 0.00010 -0.00247 0.00000 -0.00123 -0.06968 D18 3.08356 0.00159 0.00668 0.00000 0.00661 3.09017 D19 -2.92086 -0.00280 -0.02226 0.00000 -0.02131 -2.94217 D20 0.06744 -0.00002 -0.00435 0.00000 -0.00485 0.06259 D21 0.26856 -0.00411 -0.02924 0.00000 -0.02846 0.24010 D22 -3.02633 -0.00133 -0.01133 0.00000 -0.01199 -3.03832 D23 -0.02717 0.00120 -0.00370 0.00000 -0.00473 -0.03191 D24 3.13376 0.00136 0.00113 0.00000 -0.00102 3.13273 D25 3.10412 -0.00027 -0.01272 0.00000 -0.01238 3.09174 D26 -0.01814 -0.00012 -0.00789 0.00000 -0.00866 -0.02680 D27 -0.07356 0.00557 0.05112 0.00000 0.04911 -0.02445 D28 1.99420 0.00104 -0.01398 0.00000 -0.01569 1.97851 D29 -2.19963 -0.00326 -0.01399 0.00000 -0.01678 -2.21640 D30 3.04926 0.00545 0.04659 0.00000 0.04574 3.09500 D31 -1.16616 0.00092 -0.01851 0.00000 -0.01907 -1.18523 D32 0.92320 -0.00338 -0.01853 0.00000 -0.02015 0.90304 D33 0.26305 -0.00403 -0.05678 0.00000 -0.06042 0.20263 D34 -2.90111 -0.00363 -0.04276 0.00000 -0.04538 -2.94649 D35 -1.81038 -0.00140 0.00096 0.00000 -0.00099 -1.81137 D36 1.30865 -0.00101 0.01498 0.00000 0.01405 1.32269 D37 2.39361 0.00259 0.00561 0.00000 0.00458 2.39819 D38 -0.77055 0.00299 0.01963 0.00000 0.01962 -0.75093 D39 -0.37100 0.00705 0.06524 0.00000 0.06370 -0.30731 D40 2.91623 0.00472 0.04726 0.00000 0.04723 2.96346 D41 2.79309 0.00669 0.05125 0.00000 0.04870 2.84179 D42 -0.20287 0.00436 0.03327 0.00000 0.03224 -0.17063 Item Value Threshold Converged? Maximum Force 0.071036 0.000450 NO RMS Force 0.013135 0.000300 NO Maximum Displacement 0.211967 0.001800 NO RMS Displacement 0.067371 0.001200 NO Predicted change in Energy=-1.833908D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002082 -0.025947 0.015605 2 6 0 -0.059699 -0.005935 1.520203 3 7 0 1.204678 0.020918 2.152696 4 6 0 1.417548 0.120449 3.511280 5 6 0 2.586294 0.840806 3.958141 6 6 0 2.811162 0.990410 5.275346 7 6 0 1.853990 0.460660 6.299030 8 6 0 0.641627 -0.202101 5.713823 9 6 0 0.539000 -0.508445 4.427762 10 1 0 -0.283380 -1.126165 4.125726 11 1 0 -0.182746 -0.447899 6.367461 12 1 0 2.389085 -0.343757 6.825333 13 35 0 1.314618 1.904398 7.597105 14 1 0 3.680502 1.516922 5.639115 15 1 0 3.277510 1.277995 3.249344 16 1 0 2.027651 0.161188 1.584222 17 8 0 -1.071599 0.005048 2.177874 18 1 0 0.463004 -0.946129 -0.338690 19 1 0 -1.009322 0.033215 -0.368839 20 1 0 0.576191 0.813822 -0.370200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505834 0.000000 3 N 2.454715 1.414008 0.000000 4 C 3.775782 2.482463 1.378757 0.000000 5 C 4.795263 3.696186 2.416756 1.443803 0.000000 6 C 6.050802 4.830699 3.643028 2.410585 1.344611 7 C 6.569872 5.168859 4.219841 2.842142 2.482044 8 C 5.737167 4.256382 3.612255 2.357389 2.819894 9 C 4.471320 3.010790 2.428842 1.416789 2.496484 10 H 4.264118 2.844943 2.724511 2.196530 3.483115 11 H 6.368419 4.868920 4.461947 3.322909 3.890137 12 H 7.224339 5.852783 4.834184 3.484582 3.108516 13 Br 7.933415 6.516660 5.762046 4.459488 3.998806 14 H 6.896792 5.768330 4.530215 3.405698 2.116624 15 H 4.786760 3.971822 2.660736 2.206351 1.082269 16 H 2.572042 2.095008 1.010012 2.021742 2.531690 17 O 2.412516 1.206894 2.276471 2.826152 4.153073 18 H 1.090213 2.147712 2.773494 4.107435 5.115101 19 H 1.079736 2.114662 3.355605 4.577405 5.683609 20 H 1.090164 2.156381 2.718216 4.031692 4.772397 6 7 8 9 10 6 C 0.000000 7 C 1.498246 0.000000 8 C 2.514205 1.500514 0.000000 9 C 2.850910 2.483950 1.326021 0.000000 10 H 3.921442 3.436512 2.057082 1.071967 0.000000 11 H 3.496417 2.231245 1.080393 2.070511 2.344259 12 H 2.088207 1.100185 2.075844 3.032867 3.878416 13 Br 2.909567 2.015018 2.904653 4.058094 4.877334 14 H 1.079488 2.210729 3.492189 3.929188 4.998862 15 H 2.098778 3.463384 3.900285 3.475554 4.384971 16 H 3.863405 4.727500 4.371115 3.278751 3.668431 17 O 5.063704 5.074502 3.934588 2.814195 2.386432 18 H 6.386035 6.926271 6.100689 4.787109 4.529957 19 H 6.882525 7.269233 6.307122 5.069327 4.698113 20 H 6.074411 6.799715 6.168607 4.976968 4.971495 11 12 13 14 15 11 H 0.000000 12 H 2.614346 0.000000 13 Br 3.047528 2.608507 0.000000 14 H 4.394962 2.556756 3.095363 0.000000 15 H 4.967367 4.025801 4.811273 2.435260 0.000000 16 H 5.304358 5.277769 6.300949 4.583894 2.362634 17 O 4.306722 5.804900 6.218490 6.070289 4.656521 18 H 6.755567 7.442840 8.475117 7.221708 5.073674 19 H 6.803854 7.965387 8.506367 7.764750 5.746100 20 H 6.896666 7.510144 8.075431 6.800218 4.540230 16 17 18 19 20 16 H 0.000000 17 O 3.159454 0.000000 18 H 2.715118 3.097231 0.000000 19 H 3.613036 2.547630 1.768550 0.000000 20 H 2.520403 3.140384 1.763869 1.767258 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.891181 0.009092 -0.576996 2 6 0 3.480094 -0.404745 -0.252791 3 7 0 2.620493 0.665992 0.084884 4 6 0 1.270835 0.556926 0.344689 5 6 0 0.420303 1.657947 -0.041206 6 6 0 -0.906181 1.575999 0.163002 7 6 0 -1.534842 0.348082 0.747593 8 6 0 -0.560509 -0.755369 1.038478 9 6 0 0.753690 -0.580638 1.012372 10 1 0 1.370089 -1.370804 1.392902 11 1 0 -0.943346 -1.734610 1.287020 12 1 0 -1.924403 0.647478 1.731977 13 35 0 -3.033847 -0.320665 -0.421194 14 1 0 -1.565907 2.386397 -0.107762 15 1 0 0.831009 2.543530 -0.508506 16 1 0 2.951568 1.611605 -0.042907 17 8 0 3.062933 -1.536901 -0.280940 18 1 0 5.376328 0.438959 0.299595 19 1 0 5.441950 -0.863442 -0.895066 20 1 0 4.913008 0.753658 -1.372988 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3238341 0.3098059 0.2932550 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 811.7283723754 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 377 RedAO= T EigKep= 2.77D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147290/Gau-2840991.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999500 0.031376 -0.003485 0.001724 Ang= 3.62 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3014.24288961 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002358319 0.000627585 0.003979436 2 6 -0.022139835 -0.005263947 -0.006122884 3 7 0.017548202 0.003852540 0.032627898 4 6 0.009963901 -0.006988228 -0.028936256 5 6 -0.004370389 -0.007939837 -0.000479519 6 6 -0.010658483 0.000579288 0.012595997 7 6 -0.008613553 0.001782831 -0.018138024 8 6 0.011186721 0.012689901 0.033875702 9 6 -0.008261024 0.006098173 -0.015091769 10 1 -0.003847937 0.001632597 -0.009590984 11 1 0.004050193 -0.006443970 0.007247263 12 1 -0.001283153 0.005207334 0.010714771 13 35 0.006240002 -0.011024192 -0.007642006 14 1 0.002485088 0.000887375 0.000503748 15 1 -0.001527350 -0.001173326 -0.003535493 16 1 -0.000751004 0.006193503 -0.005378332 17 8 0.009167420 -0.000286285 -0.005205684 18 1 0.001487173 -0.001978844 0.000011953 19 1 -0.004543981 0.000105477 -0.001172217 20 1 0.001509688 0.001442026 -0.000263599 ------------------------------------------------------------------- Cartesian Forces: Max 0.033875702 RMS 0.010243409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032845978 RMS 0.005909655 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00472 0.00547 0.01083 0.01413 Eigenvalues --- 0.01467 0.01576 0.01633 0.01822 0.01976 Eigenvalues --- 0.02418 0.02753 0.02842 0.05346 0.06833 Eigenvalues --- 0.07151 0.07388 0.10183 0.15553 0.15863 Eigenvalues --- 0.15962 0.15995 0.15998 0.16000 0.16000 Eigenvalues --- 0.16041 0.17171 0.21315 0.21827 0.22504 Eigenvalues --- 0.22849 0.23505 0.24992 0.25002 0.25177 Eigenvalues --- 0.27927 0.30705 0.31087 0.32046 0.32142 Eigenvalues --- 0.32171 0.32196 0.33119 0.33214 0.33456 Eigenvalues --- 0.34569 0.37066 0.43090 0.44584 0.48876 Eigenvalues --- 0.51810 0.53667 0.56694 1.00919 RFO step: Lambda=-1.58625591D-02 EMin= 2.29692083D-03 Quartic linear search produced a step of -0.16015. Iteration 1 RMS(Cart)= 0.09249308 RMS(Int)= 0.00441364 Iteration 2 RMS(Cart)= 0.00557977 RMS(Int)= 0.00072138 Iteration 3 RMS(Cart)= 0.00002691 RMS(Int)= 0.00072116 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84561 -0.00253 0.00206 -0.00969 -0.00763 2.83798 R2 2.06020 0.00230 0.00460 -0.00006 0.00455 2.06475 R3 2.04040 0.00466 0.00659 0.00343 0.01003 2.05043 R4 2.06011 0.00201 0.00455 -0.00077 0.00378 2.06389 R5 2.67209 0.01490 -0.00684 0.03423 0.02740 2.69948 R6 2.28070 -0.01053 0.00023 -0.00941 -0.00918 2.27152 R7 2.60547 -0.01926 0.00726 -0.04770 -0.04045 2.56503 R8 1.90865 0.00328 0.00169 0.00414 0.00583 1.91448 R9 2.72839 -0.00894 -0.01935 0.00833 -0.01071 2.71769 R10 2.67734 0.00579 -0.01405 0.02704 0.01260 2.68994 R11 2.54095 0.00585 -0.00029 0.00712 0.00751 2.54845 R12 2.04519 0.00087 0.00422 -0.00343 0.00079 2.04599 R13 2.83128 -0.00927 0.00172 -0.03109 -0.02897 2.80231 R14 2.03994 0.00260 0.00483 0.00025 0.00508 2.04502 R15 2.83556 -0.01343 0.00877 -0.05266 -0.04423 2.79133 R16 2.07905 0.00069 0.00274 -0.00200 0.00073 2.07978 R17 3.80783 -0.01449 -0.06065 0.02641 -0.03423 3.77360 R18 2.50582 0.03285 0.04154 0.03424 0.07514 2.58095 R19 2.04165 0.00276 0.00218 0.00374 0.00591 2.04756 R20 2.02572 0.00471 0.00564 0.00436 0.01000 2.03573 A1 1.93077 -0.00107 -0.00106 -0.00465 -0.00572 1.92505 A2 1.89583 -0.00030 0.00438 -0.00693 -0.00256 1.89327 A3 1.94299 -0.00040 -0.00198 0.00065 -0.00134 1.94165 A4 1.90551 0.00076 -0.00155 0.00636 0.00479 1.91030 A5 1.88481 0.00035 0.00169 -0.00239 -0.00072 1.88409 A6 1.90352 0.00072 -0.00154 0.00738 0.00583 1.90935 A7 1.99652 -0.00174 0.00253 -0.00914 -0.00662 1.98989 A8 2.18546 0.00159 -0.00677 0.01433 0.00755 2.19301 A9 2.10109 0.00016 0.00422 -0.00505 -0.00084 2.10025 A10 2.18975 0.00382 -0.00565 0.02250 0.01683 2.20658 A11 2.07084 -0.00556 0.00786 -0.03641 -0.02859 2.04225 A12 2.00289 0.00188 -0.00242 0.01639 0.01397 2.01686 A13 2.05553 -0.00111 -0.00134 -0.00539 -0.00630 2.04923 A14 2.10555 0.00579 0.00175 0.01372 0.01591 2.12146 A15 2.12143 -0.00462 -0.00045 -0.00671 -0.00894 2.11248 A16 2.08758 0.00387 0.00769 0.00167 0.00875 2.09633 A17 2.11279 -0.00596 -0.00466 -0.02033 -0.02489 2.08791 A18 2.08267 0.00209 -0.00301 0.01820 0.01533 2.09800 A19 2.12134 0.00353 0.00586 -0.00174 0.00356 2.12489 A20 2.11655 -0.00217 -0.00421 0.00077 -0.00344 2.11311 A21 2.04508 -0.00133 -0.00164 0.00168 0.00000 2.04509 A22 1.98874 0.00343 -0.00724 0.03357 0.02446 2.01320 A23 1.84903 0.00104 0.00684 0.00580 0.01254 1.86157 A24 1.93673 -0.00162 -0.00247 -0.00152 -0.00387 1.93287 A25 1.83029 0.00261 0.00833 0.01005 0.01746 1.84775 A26 1.92990 0.00006 -0.00262 0.01091 0.00954 1.93944 A27 1.92398 -0.00566 -0.00212 -0.06308 -0.06532 1.85866 A28 2.14459 -0.00486 -0.01048 0.00303 -0.01033 2.13426 A29 2.07263 -0.00287 0.00512 -0.02774 -0.02148 2.05115 A30 2.06594 0.00773 0.00533 0.02448 0.03090 2.09684 A31 2.06785 -0.00047 0.00197 0.01073 0.00962 2.07747 A32 2.15226 -0.00789 -0.00189 -0.04228 -0.04355 2.10871 A33 2.05530 0.00858 -0.00039 0.03910 0.03950 2.09480 D1 1.12758 -0.00036 0.00057 -0.00945 -0.00888 1.11870 D2 -2.03060 -0.00019 -0.00050 -0.00011 -0.00061 -2.03121 D3 -3.06442 -0.00026 0.00076 -0.00880 -0.00804 -3.07246 D4 0.06059 -0.00009 -0.00030 0.00054 0.00023 0.06082 D5 -0.96823 0.00019 0.00045 -0.00376 -0.00331 -0.97154 D6 2.15678 0.00036 -0.00062 0.00559 0.00497 2.16175 D7 3.07239 0.00047 -0.00088 0.00961 0.00866 3.08105 D8 0.15444 -0.00042 0.00049 -0.00579 -0.00524 0.14920 D9 -0.05350 0.00029 0.00029 0.00056 0.00078 -0.05272 D10 -2.97145 -0.00060 0.00166 -0.01485 -0.01312 -2.98457 D11 -2.55805 -0.00487 0.00462 -0.15835 -0.15351 -2.71156 D12 0.62273 -0.00631 0.00571 -0.20429 -0.19894 0.42379 D13 0.36754 -0.00487 0.00456 -0.14951 -0.14459 0.22295 D14 -2.73487 -0.00631 0.00564 -0.19545 -0.19002 -2.92489 D15 3.11147 -0.00097 0.00123 -0.04173 -0.04061 3.07087 D16 -0.01186 -0.00063 -0.00003 -0.01249 -0.01220 -0.02406 D17 -0.06968 0.00074 0.00020 0.00514 0.00517 -0.06451 D18 3.09017 0.00108 -0.00106 0.03438 0.03357 3.12375 D19 -2.94217 -0.00280 0.00341 -0.07829 -0.07443 -3.01660 D20 0.06259 -0.00017 0.00078 -0.00897 -0.00899 0.05360 D21 0.24010 -0.00439 0.00456 -0.12604 -0.12158 0.11852 D22 -3.03832 -0.00176 0.00192 -0.05672 -0.05614 -3.09446 D23 -0.03191 0.00164 0.00076 0.05772 0.05973 0.02783 D24 3.13273 0.00002 0.00016 0.01999 0.02164 -3.12881 D25 3.09174 0.00122 0.00198 0.02859 0.03074 3.12248 D26 -0.02680 -0.00040 0.00139 -0.00914 -0.00736 -0.03416 D27 -0.02445 -0.00273 -0.00787 -0.01057 -0.01740 -0.04185 D28 1.97851 0.00287 0.00251 0.02265 0.02569 2.00420 D29 -2.21640 -0.00419 0.00269 -0.05053 -0.04703 -2.26343 D30 3.09500 -0.00119 -0.00732 0.02567 0.01923 3.11423 D31 -1.18523 0.00441 0.00305 0.05889 0.06233 -1.12290 D32 0.90304 -0.00265 0.00323 -0.01429 -0.01039 0.89265 D33 0.20263 -0.00134 0.00968 -0.11435 -0.10421 0.09841 D34 -2.94649 -0.00146 0.00727 -0.15087 -0.14321 -3.08971 D35 -1.81137 -0.00594 0.00016 -0.14449 -0.14403 -1.95540 D36 1.32269 -0.00606 -0.00225 -0.18101 -0.18303 1.13966 D37 2.39819 -0.00078 -0.00073 -0.08118 -0.08151 2.31668 D38 -0.75093 -0.00090 -0.00314 -0.11770 -0.12050 -0.87144 D39 -0.30731 0.00406 -0.01020 0.18034 0.17036 -0.13694 D40 2.96346 0.00284 -0.00756 0.12123 0.11200 3.07546 D41 2.84179 0.00422 -0.00780 0.21694 0.21057 3.05236 D42 -0.17063 0.00300 -0.00516 0.15783 0.15221 -0.01842 Item Value Threshold Converged? Maximum Force 0.032846 0.000450 NO RMS Force 0.005910 0.000300 NO Maximum Displacement 0.361388 0.001800 NO RMS Displacement 0.092484 0.001200 NO Predicted change in Energy=-1.235901D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020239 -0.034120 0.000987 2 6 0 -0.069030 -0.067641 1.499754 3 7 0 1.190350 0.067641 2.160275 4 6 0 1.394268 0.136979 3.500431 5 6 0 2.590326 0.793477 3.955070 6 6 0 2.807648 0.965627 5.274846 7 6 0 1.855777 0.462411 6.294533 8 6 0 0.639820 -0.183896 5.760138 9 6 0 0.460534 -0.410005 4.425189 10 1 0 -0.412449 -0.938777 4.080532 11 1 0 -0.103075 -0.520372 6.473517 12 1 0 2.385488 -0.316763 6.863352 13 35 0 1.391787 1.900655 7.599825 14 1 0 3.696530 1.467845 5.633692 15 1 0 3.293148 1.186687 3.231438 16 1 0 1.989237 0.303944 1.583814 17 8 0 -1.080146 -0.186190 2.138883 18 1 0 0.592482 -0.890411 -0.363869 19 1 0 -0.985524 -0.072481 -0.404333 20 1 0 0.516623 0.874841 -0.345736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501796 0.000000 3 N 2.458056 1.428505 0.000000 4 C 3.763420 2.487131 1.357353 0.000000 5 C 4.788009 3.720521 2.389154 1.438138 0.000000 6 C 6.048366 4.857390 3.622511 2.415129 1.348582 7 C 6.574531 5.193818 4.206034 2.850597 2.474319 8 C 5.794318 4.320516 3.650392 2.403836 2.831607 9 C 4.461917 2.992628 2.427058 1.423456 2.491062 10 H 4.200989 2.745403 2.696151 2.181283 3.468876 11 H 6.491940 4.994442 4.541229 3.393139 3.914484 12 H 7.264045 5.903805 4.867757 3.535200 3.119727 13 Br 7.960329 6.574120 5.743624 4.462689 3.993317 14 H 6.891906 5.798845 4.506233 3.409167 2.120432 15 H 4.757952 3.984508 2.611783 2.186318 1.082689 16 H 2.548839 2.093228 1.013098 2.013774 2.494756 17 O 2.409267 1.202038 2.284740 2.842705 4.210777 18 H 1.092619 2.141878 2.765251 4.078137 5.047781 19 H 1.085041 2.113180 3.366196 4.577604 5.704470 20 H 1.092165 2.153391 2.717640 4.013439 4.775331 6 7 8 9 10 6 C 0.000000 7 C 1.482918 0.000000 8 C 2.501277 1.477106 0.000000 9 C 2.850127 2.490434 1.365781 0.000000 10 H 3.927106 3.465541 2.120893 1.077259 0.000000 11 H 3.480993 2.198864 1.083522 2.127319 2.448908 12 H 2.084729 1.100574 2.069322 3.107859 3.994927 13 Br 2.878275 1.996903 2.880149 4.035430 4.868579 14 H 1.082176 2.199086 3.476739 3.931726 5.008776 15 H 2.111894 3.460226 3.913179 3.463837 4.355457 16 H 3.838143 4.715273 4.415948 3.304552 3.680496 17 O 5.126001 5.129303 4.008962 2.766041 2.186826 18 H 6.336161 6.910887 6.164808 4.814901 4.556855 19 H 6.907886 7.296157 6.376116 5.052651 4.603575 20 H 6.070253 6.786501 6.198209 4.941224 4.872806 11 12 13 14 15 11 H 0.000000 12 H 2.527128 0.000000 13 Br 3.060156 2.539051 0.000000 14 H 4.369818 2.532927 3.060203 0.000000 15 H 4.995944 4.034230 4.817441 2.452059 0.000000 16 H 5.382050 5.330649 6.252905 4.546540 2.279053 17 O 4.455940 5.860741 6.347225 6.145417 4.712129 18 H 6.882629 7.468378 8.476400 7.153126 4.953197 19 H 6.948679 8.015151 8.579710 7.794355 5.754247 20 H 6.988051 7.542117 8.059165 6.798309 4.538998 16 17 18 19 20 16 H 0.000000 17 O 3.157442 0.000000 18 H 2.677849 3.091501 0.000000 19 H 3.597725 2.547515 1.777850 0.000000 20 H 2.493527 3.138278 1.766975 1.776879 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.900411 0.107448 -0.584376 2 6 0 3.521490 -0.378372 -0.240943 3 7 0 2.595242 0.666594 0.060285 4 6 0 1.274708 0.518167 0.336991 5 6 0 0.414703 1.642686 0.083829 6 6 0 -0.917302 1.529226 0.261485 7 6 0 -1.535061 0.272912 0.750455 8 6 0 -0.598668 -0.847807 0.971816 9 6 0 0.753994 -0.703032 0.850563 10 1 0 1.407117 -1.528546 1.079573 11 1 0 -1.018581 -1.797334 1.281803 12 1 0 -1.972309 0.498637 1.734896 13 35 0 -3.049133 -0.276850 -0.429786 14 1 0 -1.579987 2.361757 0.064390 15 1 0 0.837517 2.566125 -0.291279 16 1 0 2.901646 1.616799 -0.111747 17 8 0 3.169926 -1.527546 -0.214533 18 1 0 5.351416 0.607330 0.276165 19 1 0 5.506624 -0.747902 -0.864015 20 1 0 4.874446 0.819728 -1.411907 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4045018 0.3067300 0.2898793 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 812.4511717562 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 377 RedAO= T EigKep= 2.65D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147290/Gau-2840991.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999591 -0.028558 0.000562 -0.001649 Ang= -3.28 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3014.25456279 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000401411 0.000368922 0.001540710 2 6 -0.012704314 -0.005213157 -0.004448059 3 7 0.010571476 0.003081087 0.016573812 4 6 0.001285234 -0.000200756 -0.013404841 5 6 -0.000489922 -0.002785009 0.004284991 6 6 -0.003411422 0.000168931 0.001630723 7 6 0.000996634 -0.002768723 -0.007200061 8 6 0.000412884 -0.000810997 -0.011367754 9 6 -0.003426386 0.006287574 0.020031202 10 1 0.000516245 0.001209038 -0.001355222 11 1 0.001199441 -0.001958567 0.000076939 12 1 -0.000508451 0.003801979 0.006528643 13 35 0.001946036 -0.004661826 -0.003623938 14 1 0.000466681 0.000868406 -0.000452407 15 1 0.000244855 -0.000614814 -0.001180301 16 1 -0.001488508 0.002675336 -0.002175328 17 8 0.003865151 0.000741405 -0.004680975 18 1 0.000539665 -0.000660992 -0.000096779 19 1 -0.000845995 -0.000158845 -0.000557658 20 1 0.000429283 0.000631006 -0.000123696 ------------------------------------------------------------------- Cartesian Forces: Max 0.020031202 RMS 0.005218318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012138628 RMS 0.002929886 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.17D-02 DEPred=-1.24D-02 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 6.34D-01 DXNew= 8.4853D-01 1.9013D+00 Trust test= 9.45D-01 RLast= 6.34D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.00477 0.00547 0.01078 0.01333 Eigenvalues --- 0.01487 0.01544 0.01643 0.01813 0.01977 Eigenvalues --- 0.02476 0.02731 0.02846 0.04891 0.06132 Eigenvalues --- 0.07194 0.07417 0.10512 0.14729 0.15917 Eigenvalues --- 0.15975 0.15990 0.15999 0.16000 0.16006 Eigenvalues --- 0.16011 0.17667 0.20894 0.21458 0.22038 Eigenvalues --- 0.22642 0.23667 0.24527 0.25004 0.25223 Eigenvalues --- 0.27436 0.30521 0.30755 0.32141 0.32159 Eigenvalues --- 0.32172 0.32205 0.33174 0.33234 0.33477 Eigenvalues --- 0.34591 0.40708 0.43028 0.44570 0.48900 Eigenvalues --- 0.51727 0.54385 0.56771 1.00231 RFO step: Lambda=-7.01882942D-03 EMin= 2.78208265D-03 Quartic linear search produced a step of 0.43881. Iteration 1 RMS(Cart)= 0.12010474 RMS(Int)= 0.00687595 Iteration 2 RMS(Cart)= 0.01207289 RMS(Int)= 0.00080456 Iteration 3 RMS(Cart)= 0.00011705 RMS(Int)= 0.00080244 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00080244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83798 -0.00073 -0.00335 -0.00233 -0.00567 2.83231 R2 2.06475 0.00083 0.00200 0.00232 0.00432 2.06907 R3 2.05043 0.00100 0.00440 0.00207 0.00647 2.05690 R4 2.06389 0.00076 0.00166 0.00212 0.00378 2.06767 R5 2.69948 0.01160 0.01202 0.02874 0.04076 2.74025 R6 2.27152 -0.00581 -0.00403 -0.00662 -0.01064 2.26088 R7 2.56503 -0.00615 -0.01775 -0.01468 -0.03243 2.53260 R8 1.91448 0.00069 0.00256 0.00108 0.00364 1.91812 R9 2.71769 -0.00162 -0.00470 0.00107 -0.00344 2.71425 R10 2.68994 0.00489 0.00553 0.01282 0.01791 2.70785 R11 2.54845 -0.00266 0.00329 -0.00746 -0.00351 2.54494 R12 2.04599 0.00072 0.00035 0.00232 0.00266 2.04865 R13 2.80231 -0.00422 -0.01271 -0.01504 -0.02730 2.77501 R14 2.04502 0.00064 0.00223 0.00133 0.00356 2.04858 R15 2.79133 -0.00172 -0.01941 -0.00330 -0.02293 2.76840 R16 2.07978 0.00044 0.00032 0.00144 0.00176 2.08154 R17 3.77360 -0.00618 -0.01502 -0.01043 -0.02545 3.74815 R18 2.58095 -0.01214 0.03297 -0.06744 -0.03512 2.54584 R19 2.04756 -0.00016 0.00259 -0.00161 0.00098 2.04854 R20 2.03573 -0.00058 0.00439 -0.00420 0.00019 2.03592 A1 1.92505 -0.00035 -0.00251 -0.00249 -0.00501 1.92005 A2 1.89327 0.00041 -0.00112 0.00418 0.00306 1.89632 A3 1.94165 -0.00018 -0.00059 -0.00130 -0.00190 1.93976 A4 1.91030 -0.00002 0.00210 -0.00058 0.00153 1.91183 A5 1.88409 0.00009 -0.00031 -0.00044 -0.00077 1.88332 A6 1.90935 0.00004 0.00256 0.00059 0.00315 1.91249 A7 1.98989 -0.00308 -0.00291 -0.01553 -0.01844 1.97145 A8 2.19301 -0.00060 0.00331 -0.00352 -0.00022 2.19279 A9 2.10025 0.00368 -0.00037 0.01897 0.01859 2.11885 A10 2.20658 0.00963 0.00739 0.05665 0.06362 2.27021 A11 2.04225 -0.00668 -0.01255 -0.03786 -0.05089 1.99137 A12 2.01686 -0.00266 0.00613 -0.01094 -0.00517 2.01169 A13 2.04923 -0.00347 -0.00276 -0.01802 -0.02012 2.02911 A14 2.12146 0.00681 0.00698 0.03251 0.04011 2.16157 A15 2.11248 -0.00334 -0.00392 -0.01424 -0.02014 2.09235 A16 2.09633 0.00121 0.00384 0.00485 0.00790 2.10423 A17 2.08791 -0.00162 -0.01092 -0.00762 -0.01826 2.06965 A18 2.09800 0.00041 0.00673 0.00270 0.00967 2.10767 A19 2.12489 -0.00086 0.00156 -0.00866 -0.00754 2.11735 A20 2.11311 -0.00026 -0.00151 -0.00086 -0.00229 2.11083 A21 2.04509 0.00111 0.00000 0.00964 0.00972 2.05481 A22 2.01320 0.00054 0.01074 0.00275 0.01085 2.02405 A23 1.86157 0.00145 0.00550 0.03696 0.04078 1.90235 A24 1.93287 -0.00063 -0.00170 -0.01738 -0.01848 1.91438 A25 1.84775 0.00213 0.00766 0.04052 0.04652 1.89427 A26 1.93944 -0.00051 0.00419 -0.01587 -0.01087 1.92857 A27 1.85866 -0.00309 -0.02866 -0.04589 -0.07402 1.78464 A28 2.13426 0.00134 -0.00453 0.01076 0.00369 2.13795 A29 2.05115 -0.00074 -0.00943 -0.00144 -0.00984 2.04131 A30 2.09684 -0.00059 0.01356 -0.00791 0.00670 2.10354 A31 2.07747 0.00121 0.00422 0.00977 0.01017 2.08763 A32 2.10871 -0.00221 -0.01911 -0.01038 -0.02937 2.07934 A33 2.09480 0.00106 0.01733 0.00395 0.02137 2.11617 D1 1.11870 -0.00010 -0.00390 0.00007 -0.00384 1.11485 D2 -2.03121 -0.00017 -0.00027 -0.01021 -0.01045 -2.04166 D3 -3.07246 -0.00007 -0.00353 0.00046 -0.00309 -3.07555 D4 0.06082 -0.00014 0.00010 -0.00982 -0.00970 0.05113 D5 -0.97154 0.00014 -0.00145 0.00310 0.00162 -0.96992 D6 2.16175 0.00006 0.00218 -0.00718 -0.00499 2.15675 D7 3.08105 0.00063 0.00380 0.02201 0.02541 3.10646 D8 0.14920 -0.00056 -0.00230 -0.02213 -0.02408 0.12512 D9 -0.05272 0.00072 0.00034 0.03180 0.03179 -0.02093 D10 -2.98457 -0.00047 -0.00576 -0.01234 -0.01770 -3.00227 D11 -2.71156 -0.00358 -0.06736 -0.16922 -0.23694 -2.94849 D12 0.42379 -0.00298 -0.08729 -0.12329 -0.21103 0.21276 D13 0.22295 -0.00285 -0.06345 -0.12861 -0.19162 0.03133 D14 -2.92489 -0.00225 -0.08338 -0.08268 -0.16571 -3.09060 D15 3.07087 0.00074 -0.01782 0.03142 0.01269 3.08355 D16 -0.02406 0.00091 -0.00535 0.03298 0.02697 0.00291 D17 -0.06451 0.00011 0.00227 -0.01444 -0.01236 -0.07687 D18 3.12375 0.00028 0.01473 -0.01288 0.00193 3.12567 D19 -3.01660 -0.00195 -0.03266 -0.07802 -0.11059 -3.12719 D20 0.05360 -0.00093 -0.00394 -0.02407 -0.02966 0.02395 D21 0.11852 -0.00133 -0.05335 -0.03044 -0.08378 0.03474 D22 -3.09446 -0.00031 -0.02464 0.02351 -0.00285 -3.09731 D23 0.02783 0.00151 0.02621 0.02980 0.05640 0.08423 D24 -3.12881 0.00126 0.00949 0.03937 0.04946 -3.07935 D25 3.12248 0.00129 0.01349 0.02796 0.04105 -3.11965 D26 -0.03416 0.00104 -0.00323 0.03753 0.03411 -0.00005 D27 -0.04185 -0.00139 -0.00764 -0.00024 -0.00785 -0.04970 D28 2.00420 0.00259 0.01127 0.07736 0.08923 2.09343 D29 -2.26343 -0.00057 -0.02064 0.03484 0.01439 -2.24904 D30 3.11423 -0.00113 0.00844 -0.00937 -0.00103 3.11320 D31 -1.12290 0.00285 0.02735 0.06823 0.09605 -1.02685 D32 0.89265 -0.00032 -0.00456 0.02570 0.02121 0.91386 D33 0.09841 0.00024 -0.04573 -0.04534 -0.09065 0.00776 D34 -3.08971 0.00041 -0.06284 -0.01090 -0.07363 3.11985 D35 -1.95540 -0.00333 -0.06320 -0.12062 -0.18421 -2.13962 D36 1.13966 -0.00316 -0.08032 -0.08618 -0.16719 0.97247 D37 2.31668 -0.00063 -0.03577 -0.08126 -0.11678 2.19990 D38 -0.87144 -0.00046 -0.05288 -0.04682 -0.09976 -0.97119 D39 -0.13694 0.00106 0.07476 0.06007 0.13488 -0.00207 D40 3.07546 0.00019 0.04915 0.00716 0.05432 3.12978 D41 3.05236 0.00089 0.09240 0.02457 0.11769 -3.11313 D42 -0.01842 0.00001 0.06679 -0.02834 0.03714 0.01872 Item Value Threshold Converged? Maximum Force 0.012139 0.000450 NO RMS Force 0.002930 0.000300 NO Maximum Displacement 0.429133 0.001800 NO RMS Displacement 0.126807 0.001200 NO Predicted change in Energy=-5.079726D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082942 -0.048891 -0.032183 2 6 0 -0.109221 -0.143693 1.451215 3 7 0 1.098783 0.149487 2.197867 4 6 0 1.304071 0.200590 3.521258 5 6 0 2.556581 0.758526 3.948962 6 6 0 2.825523 0.913071 5.259480 7 6 0 1.901499 0.424699 6.291022 8 6 0 0.655825 -0.173842 5.805030 9 6 0 0.368985 -0.283246 4.493276 10 1 0 -0.548830 -0.736903 4.157837 11 1 0 -0.028812 -0.558578 6.552288 12 1 0 2.423465 -0.314557 6.919009 13 35 0 1.515440 1.878008 7.584416 14 1 0 3.744108 1.385785 5.588005 15 1 0 3.254663 1.104477 3.195125 16 1 0 1.867194 0.486982 1.626977 17 8 0 -1.134649 -0.413278 2.005479 18 1 0 0.798812 -0.806919 -0.366451 19 1 0 -0.876504 -0.214567 -0.518775 20 1 0 0.474155 0.932302 -0.317499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498794 0.000000 3 N 2.458539 1.450076 0.000000 4 C 3.765680 2.530021 1.340193 0.000000 5 C 4.756084 3.762877 2.358482 1.436317 0.000000 6 C 6.037286 4.922638 3.596966 2.417408 1.346726 7 C 6.596542 5.271604 4.180193 2.842312 2.454754 8 C 5.866589 4.420623 3.648613 2.403338 2.815523 9 C 4.540542 3.082579 2.447196 1.432935 2.483374 10 H 4.292874 2.805523 2.709575 2.171950 3.453044 11 H 6.605114 5.118549 4.553439 3.397066 3.898247 12 H 7.339462 6.028306 4.925373 3.614295 3.160761 13 Br 7.986086 6.659051 5.672415 4.400870 3.943823 14 H 6.859224 5.856662 4.474283 3.410266 2.118994 15 H 4.669646 3.989345 2.560146 2.174439 1.084099 16 H 2.494701 2.082033 1.015024 1.996855 2.437336 17 O 2.401536 1.196406 2.311263 2.936286 4.333063 18 H 1.094903 2.137358 2.753257 4.047795 4.915604 19 H 1.088464 2.115326 3.378526 4.609677 5.717836 20 H 1.094163 2.150917 2.707403 3.995025 4.750725 6 7 8 9 10 6 C 0.000000 7 C 1.468471 0.000000 8 C 2.487287 1.464972 0.000000 9 C 2.837750 2.466106 1.347199 0.000000 10 H 3.914369 3.450204 2.116949 1.077361 0.000000 11 H 3.461840 2.182017 1.084041 2.115084 2.456748 12 H 2.103036 1.101505 2.094111 3.179001 4.078845 13 Br 2.837737 1.983435 2.848726 3.942147 4.779164 14 H 1.084060 2.193884 3.466559 3.921168 4.998050 15 H 2.117158 3.446408 3.898674 3.455157 4.334057 16 H 3.780876 4.664587 4.400026 3.324688 3.706794 17 O 5.294401 5.318485 4.207102 2.909803 2.254010 18 H 6.222300 6.859647 6.205514 4.906723 4.721252 19 H 6.954480 7.382364 6.506934 5.164941 4.717086 20 H 6.052437 6.779936 6.224301 4.963082 4.884811 11 12 13 14 15 11 H 0.000000 12 H 2.491524 0.000000 13 Br 3.063814 2.464673 0.000000 14 H 4.352622 2.531173 3.032310 0.000000 15 H 4.981717 4.070855 4.784258 2.458570 0.000000 16 H 5.380216 5.381218 6.127786 4.474416 2.182993 17 O 4.681608 6.067347 6.587678 6.314538 4.794257 18 H 6.972488 7.480632 8.422510 6.995589 4.729637 19 H 7.129997 8.137593 8.704135 7.823295 5.709594 20 H 7.047672 7.597468 8.026138 6.765591 4.483235 16 17 18 19 20 16 H 0.000000 17 O 3.156706 0.000000 18 H 2.605643 3.085333 0.000000 19 H 3.553069 2.545188 1.783470 0.000000 20 H 2.433076 3.129707 1.769941 1.783283 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.911292 0.298529 -0.539828 2 6 0 3.596971 -0.345329 -0.216729 3 7 0 2.535493 0.617021 0.006577 4 6 0 1.237463 0.422458 0.277463 5 6 0 0.392183 1.581346 0.203387 6 6 0 -0.936657 1.472990 0.393421 7 6 0 -1.550347 0.197219 0.783552 8 6 0 -0.641345 -0.947035 0.886236 9 6 0 0.680754 -0.844714 0.648477 10 1 0 1.332763 -1.697438 0.740412 11 1 0 -1.073984 -1.892352 1.193392 12 1 0 -2.061545 0.326168 1.750693 13 35 0 -3.057267 -0.220130 -0.436705 14 1 0 -1.587512 2.332800 0.282511 15 1 0 0.838206 2.532345 -0.064821 16 1 0 2.796330 1.576509 -0.197435 17 8 0 3.394161 -1.522772 -0.154402 18 1 0 5.257865 0.891222 0.313058 19 1 0 5.636929 -0.482528 -0.759270 20 1 0 4.821695 0.968064 -1.400576 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5082748 0.3022847 0.2855446 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 813.1418320610 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 377 RedAO= T EigKep= 2.08D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147290/Gau-2840991.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999299 -0.037238 0.001732 -0.003575 Ang= -4.29 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3014.25899369 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000917735 -0.000594219 -0.001017873 2 6 -0.006458252 -0.001186683 -0.001544745 3 7 0.001094438 0.003190465 0.001545385 4 6 0.001839188 -0.001392708 -0.002034166 5 6 0.001395103 0.003463153 0.002630756 6 6 0.002653249 0.000341347 -0.003958877 7 6 0.006715492 -0.006224332 0.004593165 8 6 -0.003623959 -0.000269393 0.000761396 9 6 -0.004137706 -0.001346470 -0.003422183 10 1 -0.001224356 0.000145467 -0.000539507 11 1 -0.000520627 0.000299513 -0.001041725 12 1 -0.000654751 0.002305735 -0.000487863 13 35 -0.001930652 0.002954020 0.001241744 14 1 -0.000250603 -0.000813899 -0.000499830 15 1 0.000563465 0.000219093 0.000666310 16 1 -0.000411015 -0.000818901 0.000115633 17 8 0.003443344 -0.000455582 0.002932415 18 1 -0.000445172 0.000391431 -0.000419327 19 1 0.001345613 0.000119075 0.000484442 20 1 -0.000310534 -0.000327111 -0.000005150 ------------------------------------------------------------------- Cartesian Forces: Max 0.006715492 RMS 0.002285257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007573117 RMS 0.001920487 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.43D-03 DEPred=-5.08D-03 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 6.16D-01 DXNew= 1.4270D+00 1.8471D+00 Trust test= 8.72D-01 RLast= 6.16D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00279 0.00472 0.00547 0.01044 0.01166 Eigenvalues --- 0.01478 0.01522 0.01641 0.01833 0.01981 Eigenvalues --- 0.02494 0.02709 0.02849 0.04417 0.06468 Eigenvalues --- 0.07228 0.07416 0.10970 0.15018 0.15964 Eigenvalues --- 0.15983 0.15996 0.15998 0.16001 0.16007 Eigenvalues --- 0.16056 0.17645 0.21393 0.22051 0.22513 Eigenvalues --- 0.22877 0.23657 0.24860 0.25010 0.27283 Eigenvalues --- 0.28937 0.30689 0.30786 0.32133 0.32171 Eigenvalues --- 0.32199 0.32468 0.33201 0.33238 0.33486 Eigenvalues --- 0.34612 0.39966 0.44480 0.44740 0.49118 Eigenvalues --- 0.51731 0.54580 0.56669 1.00013 RFO step: Lambda=-2.29300306D-03 EMin= 2.78819061D-03 Quartic linear search produced a step of -0.02444. Iteration 1 RMS(Cart)= 0.07861708 RMS(Int)= 0.00325611 Iteration 2 RMS(Cart)= 0.00461313 RMS(Int)= 0.00021506 Iteration 3 RMS(Cart)= 0.00001436 RMS(Int)= 0.00021493 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83231 0.00112 0.00014 0.00209 0.00223 2.83454 R2 2.06907 -0.00043 -0.00011 -0.00073 -0.00083 2.06823 R3 2.05690 -0.00142 -0.00016 -0.00336 -0.00352 2.05338 R4 2.06767 -0.00040 -0.00009 -0.00074 -0.00083 2.06683 R5 2.74025 0.00145 -0.00100 0.01214 0.01114 2.75139 R6 2.26088 -0.00149 0.00026 -0.00366 -0.00340 2.25748 R7 2.53260 -0.00195 0.00079 -0.01145 -0.01065 2.52194 R8 1.91812 -0.00065 -0.00009 -0.00079 -0.00088 1.91724 R9 2.71425 0.00357 0.00008 0.00703 0.00701 2.72125 R10 2.70785 0.00106 -0.00044 0.00676 0.00629 2.71414 R11 2.54494 -0.00122 0.00009 -0.00292 -0.00291 2.54203 R12 2.04865 -0.00003 -0.00007 0.00018 0.00011 2.04876 R13 2.77501 0.00395 0.00067 0.00625 0.00694 2.78195 R14 2.04858 -0.00072 -0.00009 -0.00169 -0.00178 2.04679 R15 2.76840 0.00591 0.00056 0.01508 0.01575 2.78414 R16 2.08154 -0.00214 -0.00004 -0.00602 -0.00607 2.07548 R17 3.74815 0.00335 0.00062 0.01046 0.01108 3.75923 R18 2.54584 0.00212 0.00086 -0.00500 -0.00407 2.54177 R19 2.04854 -0.00050 -0.00002 -0.00140 -0.00142 2.04712 R20 2.03592 0.00115 -0.00000 0.00260 0.00260 2.03852 A1 1.92005 0.00083 0.00012 0.00428 0.00440 1.92445 A2 1.89632 0.00002 -0.00007 0.00005 -0.00003 1.89630 A3 1.93976 -0.00000 0.00005 -0.00021 -0.00016 1.93960 A4 1.91183 -0.00045 -0.00004 -0.00245 -0.00249 1.90934 A5 1.88332 -0.00023 0.00002 -0.00059 -0.00057 1.88275 A6 1.91249 -0.00017 -0.00008 -0.00114 -0.00122 1.91128 A7 1.97145 0.00115 0.00045 0.00022 0.00027 1.97172 A8 2.19279 0.00409 0.00001 0.01578 0.01537 2.20816 A9 2.11885 -0.00523 -0.00045 -0.01531 -0.01615 2.10270 A10 2.27021 -0.00687 -0.00156 -0.01280 -0.01499 2.25522 A11 1.99137 0.00337 0.00124 0.00515 0.00575 1.99712 A12 2.01169 0.00360 0.00013 0.01665 0.01614 2.02784 A13 2.02911 0.00587 0.00049 0.01762 0.01813 2.04723 A14 2.16157 -0.00757 -0.00098 -0.01947 -0.02043 2.14114 A15 2.09235 0.00171 0.00049 0.00182 0.00228 2.09463 A16 2.10423 -0.00009 -0.00019 0.00177 0.00144 2.10567 A17 2.06965 0.00096 0.00045 0.00233 0.00275 2.07241 A18 2.10767 -0.00085 -0.00024 -0.00299 -0.00326 2.10441 A19 2.11735 0.00039 0.00018 0.00114 0.00129 2.11865 A20 2.11083 -0.00048 0.00006 -0.00331 -0.00338 2.10745 A21 2.05481 0.00010 -0.00024 0.00264 0.00228 2.05709 A22 2.02405 -0.00091 -0.00027 -0.00372 -0.00411 2.01994 A23 1.90235 0.00058 -0.00100 0.02164 0.02038 1.92273 A24 1.91438 0.00032 0.00045 -0.01399 -0.01396 1.90042 A25 1.89427 0.00115 -0.00114 0.02734 0.02597 1.92024 A26 1.92857 -0.00138 0.00027 -0.02147 -0.02153 1.90704 A27 1.78464 0.00046 0.00181 -0.00903 -0.00693 1.77771 A28 2.13795 0.00023 -0.00009 0.00423 0.00392 2.14187 A29 2.04131 0.00090 0.00024 0.00315 0.00271 2.04402 A30 2.10354 -0.00113 -0.00016 -0.00582 -0.00665 2.09689 A31 2.08763 -0.00129 -0.00025 -0.00343 -0.00350 2.08413 A32 2.07934 0.00044 0.00072 -0.00440 -0.00375 2.07559 A33 2.11617 0.00085 -0.00052 0.00789 0.00730 2.12347 D1 1.11485 -0.00032 0.00009 -0.03248 -0.03259 1.08227 D2 -2.04166 0.00041 0.00026 0.01962 0.02007 -2.02159 D3 -3.07555 -0.00036 0.00008 -0.03288 -0.03300 -3.10855 D4 0.05113 0.00036 0.00024 0.01922 0.01966 0.07078 D5 -0.96992 -0.00056 -0.00004 -0.03439 -0.03463 -1.00455 D6 2.15675 0.00016 0.00012 0.01771 0.01803 2.17478 D7 3.10646 0.00075 -0.00062 0.05062 0.04960 -3.12712 D8 0.12512 -0.00055 0.00059 -0.02343 -0.02310 0.10202 D9 -0.02093 -0.00003 -0.00078 0.00072 0.00020 -0.02072 D10 -3.00227 -0.00132 0.00043 -0.07333 -0.07250 -3.07476 D11 -2.94849 -0.00169 0.00579 -0.14840 -0.14272 -3.09121 D12 0.21276 -0.00208 0.00516 -0.14652 -0.14143 0.07133 D13 0.03133 -0.00042 0.00468 -0.07454 -0.06979 -0.03846 D14 -3.09060 -0.00080 0.00405 -0.07266 -0.06850 3.12408 D15 3.08355 0.00054 -0.00031 0.02008 0.01985 3.10341 D16 0.00291 0.00007 -0.00066 -0.00057 -0.00123 0.00168 D17 -0.07687 0.00079 0.00030 0.01802 0.01832 -0.05855 D18 3.12567 0.00033 -0.00005 -0.00264 -0.00277 3.12290 D19 -3.12719 0.00012 0.00270 -0.01528 -0.01256 -3.13975 D20 0.02395 -0.00041 0.00072 -0.02304 -0.02221 0.00174 D21 0.03474 -0.00031 0.00205 -0.01350 -0.01140 0.02334 D22 -3.09731 -0.00085 0.00007 -0.02125 -0.02104 -3.11835 D23 0.08423 -0.00053 -0.00138 -0.02916 -0.03058 0.05365 D24 -3.07935 -0.00008 -0.00121 -0.00364 -0.00492 -3.08427 D25 -3.11965 0.00001 -0.00100 -0.00786 -0.00889 -3.12854 D26 -0.00005 0.00046 -0.00083 0.01766 0.01677 0.01672 D27 -0.04970 -0.00030 0.00019 0.03406 0.03423 -0.01547 D28 2.09343 0.00103 -0.00218 0.08498 0.08294 2.17637 D29 -2.24904 0.00204 -0.00035 0.07845 0.07800 -2.17104 D30 3.11320 -0.00073 0.00003 0.00940 0.00936 3.12255 D31 -1.02685 0.00061 -0.00235 0.06033 0.05806 -0.96879 D32 0.91386 0.00161 -0.00052 0.05379 0.05313 0.96699 D33 0.00776 0.00081 0.00222 -0.02990 -0.02771 -0.01995 D34 3.11985 0.00088 0.00180 0.03031 0.03225 -3.13109 D35 -2.13962 -0.00023 0.00450 -0.07772 -0.07345 -2.21306 D36 0.97247 -0.00015 0.00409 -0.01751 -0.01349 0.95898 D37 2.19990 -0.00069 0.00285 -0.07074 -0.06776 2.13214 D38 -0.97119 -0.00062 0.00244 -0.01054 -0.00780 -0.97900 D39 -0.00207 -0.00053 -0.00330 0.02047 0.01718 0.01512 D40 3.12978 0.00002 -0.00133 0.02832 0.02704 -3.12637 D41 -3.11313 -0.00063 -0.00288 -0.04198 -0.04469 3.12536 D42 0.01872 -0.00009 -0.00091 -0.03413 -0.03484 -0.01612 Item Value Threshold Converged? Maximum Force 0.007573 0.000450 NO RMS Force 0.001920 0.000300 NO Maximum Displacement 0.285564 0.001800 NO RMS Displacement 0.078417 0.001200 NO Predicted change in Energy=-1.267788D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062512 -0.069581 -0.021368 2 6 0 -0.097068 -0.169396 1.466747 3 7 0 1.098713 0.230891 2.194572 4 6 0 1.317248 0.253545 3.510919 5 6 0 2.587522 0.761123 3.960850 6 6 0 2.861984 0.855247 5.274369 7 6 0 1.908710 0.384321 6.292559 8 6 0 0.644322 -0.169491 5.777542 9 6 0 0.356333 -0.225459 4.464881 10 1 0 -0.580933 -0.621980 4.107146 11 1 0 -0.077823 -0.513562 6.508049 12 1 0 2.393914 -0.342116 6.958231 13 35 0 1.509517 1.880203 7.541675 14 1 0 3.795513 1.285652 5.615568 15 1 0 3.304354 1.101106 3.221956 16 1 0 1.838112 0.608436 1.611411 17 8 0 -1.059722 -0.564392 2.053573 18 1 0 0.855756 -0.741592 -0.363438 19 1 0 -0.876113 -0.350679 -0.491122 20 1 0 0.331180 0.947176 -0.321782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499972 0.000000 3 N 2.464627 1.455971 0.000000 4 C 3.762423 2.521469 1.334556 0.000000 5 C 4.787881 3.780666 2.370113 1.440024 0.000000 6 C 6.061120 4.929895 3.603345 2.420333 1.345185 7 C 6.593948 5.255302 4.180087 2.846832 2.457566 8 C 5.828881 4.374084 3.633793 2.401952 2.818234 9 C 4.498562 3.032741 2.431807 1.436261 2.491103 10 H 4.214712 2.722253 2.684500 2.173734 3.460272 11 H 6.545999 5.053073 4.532607 3.393739 3.900912 12 H 7.363730 6.032513 4.969741 3.660325 3.199830 13 Br 7.943242 6.609592 5.610748 4.350860 3.903427 14 H 6.895434 5.872143 4.482016 3.411245 2.114821 15 H 4.732780 4.032940 2.584114 2.179552 1.084158 16 H 2.505680 2.090663 1.014558 2.001343 2.470787 17 O 2.410317 1.194608 2.304604 2.905661 4.324013 18 H 1.094462 2.141229 2.747393 4.026651 4.894552 19 H 1.086601 2.114953 3.383949 4.603504 5.749167 20 H 1.093722 2.151504 2.726575 4.017842 4.844237 6 7 8 9 10 6 C 0.000000 7 C 1.472145 0.000000 8 C 2.494253 1.473305 0.000000 9 C 2.846310 2.474290 1.345047 0.000000 10 H 3.924064 3.462224 2.120429 1.078736 0.000000 11 H 3.469591 2.190649 1.083290 2.108562 2.455445 12 H 2.118527 1.098296 2.117758 3.222133 4.129978 13 Br 2.832027 1.989299 2.839362 3.902602 4.735703 14 H 1.083117 2.197894 3.474721 3.928803 5.006763 15 H 2.113891 3.448217 3.901437 3.463446 4.341433 16 H 3.811363 4.687041 4.403062 3.321647 3.687058 17 O 5.269600 5.261240 4.114324 2.816824 2.109436 18 H 6.193522 6.832181 6.171195 4.881443 4.697287 19 H 6.976282 7.369789 6.452960 5.108480 4.615713 20 H 6.142502 6.823116 6.208604 4.928271 4.786399 11 12 13 14 15 11 H 0.000000 12 H 2.518242 0.000000 13 Br 3.052563 2.461965 0.000000 14 H 4.363075 2.533150 3.047812 0.000000 15 H 4.984443 4.107497 4.742193 2.450443 0.000000 16 H 5.376500 5.459024 6.073993 4.508139 2.233035 17 O 4.561696 6.002723 6.534240 6.299507 4.814994 18 H 6.938365 7.492153 8.354162 6.964224 4.716591 19 H 7.046431 8.135478 8.671441 7.860874 5.776758 20 H 6.996259 7.675659 8.005809 6.882463 4.628341 16 17 18 19 20 16 H 0.000000 17 O 3.157289 0.000000 18 H 2.586046 3.089077 0.000000 19 H 3.564767 2.560245 1.780024 0.000000 20 H 2.474435 3.140344 1.768857 1.780636 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.897843 0.283680 -0.547296 2 6 0 3.575714 -0.340506 -0.212209 3 7 0 2.504237 0.636012 -0.077297 4 6 0 1.219094 0.442033 0.225716 5 6 0 0.359682 1.597485 0.229113 6 6 0 -0.955626 1.472996 0.482077 7 6 0 -1.550021 0.171478 0.828423 8 6 0 -0.618692 -0.969762 0.857186 9 6 0 0.688593 -0.848899 0.564699 10 1 0 1.352731 -1.698854 0.577664 11 1 0 -1.034389 -1.940260 1.099769 12 1 0 -2.087052 0.242748 1.783814 13 35 0 -3.028735 -0.219966 -0.443381 14 1 0 -1.612726 2.332630 0.433162 15 1 0 0.785573 2.564663 -0.012924 16 1 0 2.769332 1.585537 -0.316995 17 8 0 3.364915 -1.501176 -0.023801 18 1 0 5.212330 0.958896 0.254595 19 1 0 5.635178 -0.505860 -0.664195 20 1 0 4.836243 0.865616 -1.471300 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5001281 0.3065815 0.2892478 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 815.4179277164 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 377 RedAO= T EigKep= 1.59D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147290/Gau-2840991.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001844 0.000390 -0.001172 Ang= -0.25 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3014.26001236 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203212 0.001221321 0.000273984 2 6 0.000888589 -0.004379441 -0.000211592 3 7 -0.000428387 0.004511966 -0.003617354 4 6 0.001251752 -0.003553726 0.002922056 5 6 -0.000278872 0.002637613 -0.000223318 6 6 -0.000049207 0.000917550 -0.001739608 7 6 0.003371833 -0.006583911 0.002095166 8 6 -0.001152063 0.004206359 0.003813010 9 6 -0.001606431 -0.001246457 -0.003232295 10 1 0.000813794 0.000414363 0.001234736 11 1 0.000431613 -0.001226525 -0.000073449 12 1 -0.000522115 0.001175643 -0.001249554 13 35 -0.001592883 0.003041817 0.001050501 14 1 0.000440764 -0.001231354 0.000049788 15 1 0.000061182 0.000201513 0.000209232 16 1 0.000710997 -0.001061310 0.000370111 17 8 -0.001791787 0.000909024 -0.001937099 18 1 -0.000273066 0.000050103 0.000327712 19 1 0.000069058 0.000018873 -0.000103812 20 1 -0.000141560 -0.000023422 0.000041785 ------------------------------------------------------------------- Cartesian Forces: Max 0.006583911 RMS 0.001949071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004960481 RMS 0.001369309 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.02D-03 DEPred=-1.27D-03 R= 8.04D-01 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 2.4000D+00 9.8254D-01 Trust test= 8.04D-01 RLast= 3.28D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.00481 0.00547 0.00901 0.01250 Eigenvalues --- 0.01487 0.01539 0.01640 0.01762 0.01975 Eigenvalues --- 0.02478 0.02687 0.02848 0.04228 0.06335 Eigenvalues --- 0.07211 0.07401 0.11150 0.14954 0.15977 Eigenvalues --- 0.15985 0.15999 0.16000 0.16001 0.16017 Eigenvalues --- 0.16046 0.17235 0.21010 0.22102 0.22424 Eigenvalues --- 0.22936 0.23591 0.24859 0.24955 0.26817 Eigenvalues --- 0.30523 0.30727 0.32007 0.32128 0.32171 Eigenvalues --- 0.32205 0.33100 0.33181 0.33235 0.34583 Eigenvalues --- 0.36168 0.42925 0.44070 0.44974 0.51547 Eigenvalues --- 0.52168 0.55789 0.56731 1.00031 RFO step: Lambda=-1.26125440D-03 EMin= 2.96157201D-03 Quartic linear search produced a step of -0.09700. Iteration 1 RMS(Cart)= 0.03596764 RMS(Int)= 0.00102953 Iteration 2 RMS(Cart)= 0.00119691 RMS(Int)= 0.00048682 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00048682 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83454 -0.00051 -0.00022 0.00046 0.00024 2.83478 R2 2.06823 -0.00033 0.00008 -0.00238 -0.00230 2.06593 R3 2.05338 -0.00002 0.00034 -0.00397 -0.00363 2.04975 R4 2.06683 -0.00007 0.00008 -0.00160 -0.00152 2.06532 R5 2.75139 0.00260 -0.00108 0.01013 0.00905 2.76044 R6 2.25748 0.00019 0.00033 -0.00133 -0.00100 2.25648 R7 2.52194 0.00496 0.00103 0.00530 0.00633 2.52827 R8 1.91724 -0.00009 0.00009 -0.00141 -0.00132 1.91592 R9 2.72125 0.00091 -0.00068 0.00883 0.00784 2.72909 R10 2.71414 0.00160 -0.00061 0.00695 0.00631 2.72045 R11 2.54203 -0.00017 0.00028 -0.00260 -0.00260 2.53943 R12 2.04876 -0.00004 -0.00001 -0.00063 -0.00064 2.04812 R13 2.78195 0.00110 -0.00067 0.01033 0.00967 2.79162 R14 2.04679 -0.00009 0.00017 -0.00240 -0.00223 2.04456 R15 2.78414 0.00042 -0.00153 0.01476 0.01356 2.79770 R16 2.07548 -0.00177 0.00059 -0.00943 -0.00884 2.06664 R17 3.75923 0.00327 -0.00107 0.02567 0.02459 3.78382 R18 2.54177 0.00419 0.00039 0.00337 0.00406 2.54583 R19 2.04712 0.00005 0.00014 -0.00143 -0.00129 2.04583 R20 2.03852 -0.00127 -0.00025 -0.00266 -0.00291 2.03560 A1 1.92445 -0.00039 -0.00043 0.00139 0.00096 1.92541 A2 1.89630 0.00022 0.00000 0.00069 0.00069 1.89698 A3 1.93960 0.00000 0.00002 0.00040 0.00041 1.94001 A4 1.90934 0.00002 0.00024 -0.00201 -0.00177 1.90758 A5 1.88275 0.00022 0.00006 0.00080 0.00085 1.88360 A6 1.91128 -0.00008 0.00012 -0.00133 -0.00121 1.91006 A7 1.97172 -0.00202 -0.00003 -0.00548 -0.00594 1.96577 A8 2.20816 -0.00167 -0.00149 0.00570 0.00377 2.21193 A9 2.10270 0.00372 0.00157 0.00148 0.00261 2.10531 A10 2.25522 0.00469 0.00145 0.00592 0.00666 2.26188 A11 1.99712 -0.00181 -0.00056 0.00047 -0.00080 1.99632 A12 2.02784 -0.00281 -0.00157 -0.00061 -0.00289 2.02494 A13 2.04723 -0.00356 -0.00176 0.00131 -0.00040 2.04683 A14 2.14114 0.00439 0.00198 -0.00118 0.00085 2.14199 A15 2.09463 -0.00082 -0.00022 0.00012 -0.00028 2.09435 A16 2.10567 0.00088 -0.00014 0.00331 0.00252 2.10820 A17 2.07241 -0.00019 -0.00027 0.00418 0.00390 2.07631 A18 2.10441 -0.00068 0.00032 -0.00604 -0.00573 2.09868 A19 2.11865 0.00080 -0.00013 0.00425 0.00404 2.12269 A20 2.10745 -0.00028 0.00033 -0.00297 -0.00259 2.10486 A21 2.05709 -0.00051 -0.00022 -0.00130 -0.00147 2.05562 A22 2.01994 -0.00065 0.00040 -0.00835 -0.00769 2.01224 A23 1.92273 0.00029 -0.00198 0.01626 0.01401 1.93673 A24 1.90042 0.00000 0.00135 -0.01519 -0.01439 1.88603 A25 1.92024 0.00056 -0.00252 0.02323 0.02055 1.94079 A26 1.90704 -0.00092 0.00209 -0.02714 -0.02555 1.88149 A27 1.77771 0.00090 0.00067 0.01279 0.01372 1.79143 A28 2.14187 0.00014 -0.00038 0.00720 0.00529 2.14716 A29 2.04402 0.00004 -0.00026 0.00340 0.00035 2.04437 A30 2.09689 -0.00015 0.00065 -0.00734 -0.00941 2.08748 A31 2.08413 -0.00030 0.00034 -0.00367 -0.00296 2.08116 A32 2.07559 0.00103 0.00036 0.00597 0.00598 2.08157 A33 2.12347 -0.00072 -0.00071 -0.00230 -0.00336 2.12011 D1 1.08227 0.00064 0.00316 0.02240 0.02559 1.10786 D2 -2.02159 -0.00059 -0.00195 -0.03014 -0.03212 -2.05371 D3 -3.10855 0.00057 0.00320 0.02120 0.02443 -3.08412 D4 0.07078 -0.00066 -0.00191 -0.03134 -0.03328 0.03750 D5 -1.00455 0.00061 0.00336 0.02024 0.02363 -0.98092 D6 2.17478 -0.00062 -0.00175 -0.03230 -0.03408 2.14070 D7 -3.12712 -0.00027 -0.00481 0.00279 -0.00193 -3.12906 D8 0.10202 -0.00108 0.00224 -0.08081 -0.07855 0.02347 D9 -0.02072 0.00076 -0.00002 0.05190 0.05186 0.03114 D10 -3.07476 -0.00005 0.00703 -0.03170 -0.02476 -3.09952 D11 -3.09121 0.00002 0.01384 -0.08243 -0.06853 3.12344 D12 0.07133 -0.00060 0.01372 -0.09584 -0.08211 -0.01078 D13 -0.03846 0.00089 0.00677 0.00246 0.00922 -0.02924 D14 3.12408 0.00026 0.00664 -0.01095 -0.00436 3.11972 D15 3.10341 0.00013 -0.00193 0.02850 0.02650 3.12990 D16 0.00168 -0.00029 0.00012 -0.01264 -0.01265 -0.01098 D17 -0.05855 0.00081 -0.00178 0.04152 0.03970 -0.01885 D18 3.12290 0.00039 0.00027 0.00038 0.00055 3.12345 D19 -3.13975 0.00039 0.00122 0.02465 0.02579 -3.11396 D20 0.00174 0.00020 0.00215 -0.00362 -0.00163 0.00011 D21 0.02334 -0.00023 0.00111 0.01088 0.01186 0.03520 D22 -3.11835 -0.00041 0.00204 -0.01739 -0.01556 -3.13391 D23 0.05365 -0.00045 0.00297 -0.05292 -0.04991 0.00374 D24 -3.08427 -0.00059 0.00048 -0.04661 -0.04608 -3.13035 D25 -3.12854 -0.00002 0.00086 -0.01078 -0.01003 -3.13857 D26 0.01672 -0.00016 -0.00163 -0.00447 -0.00620 0.01052 D27 -0.01547 -0.00034 -0.00332 0.01469 0.01145 -0.00403 D28 2.17637 0.00015 -0.00804 0.05368 0.04570 2.22207 D29 -2.17104 0.00136 -0.00757 0.06905 0.06131 -2.10973 D30 3.12255 -0.00020 -0.00091 0.00855 0.00772 3.13027 D31 -0.96879 0.00029 -0.00563 0.04755 0.04197 -0.92682 D32 0.96699 0.00149 -0.00515 0.06291 0.05758 1.02457 D33 -0.01995 0.00095 0.00269 0.03874 0.04135 0.02140 D34 -3.13109 0.00001 -0.00313 -0.08429 -0.08776 3.06434 D35 -2.21306 0.00060 0.00712 0.00332 0.01041 -2.20266 D36 0.95898 -0.00035 0.00131 -0.11970 -0.11870 0.84029 D37 2.13214 -0.00027 0.00657 -0.00951 -0.00257 2.12957 D38 -0.97900 -0.00121 0.00076 -0.13253 -0.13168 -1.11068 D39 0.01512 -0.00068 -0.00167 -0.05046 -0.05199 -0.03687 D40 -3.12637 -0.00049 -0.00262 -0.02139 -0.02395 3.13287 D41 3.12536 0.00030 0.00433 0.07635 0.08034 -3.07748 D42 -0.01612 0.00049 0.00338 0.10543 0.10838 0.09226 Item Value Threshold Converged? Maximum Force 0.004960 0.000450 NO RMS Force 0.001369 0.000300 NO Maximum Displacement 0.138411 0.001800 NO RMS Displacement 0.035886 0.001200 NO Predicted change in Energy=-7.157406D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068675 -0.066880 -0.027906 2 6 0 -0.090766 -0.214631 1.456363 3 7 0 1.079077 0.251682 2.196527 4 6 0 1.304243 0.264862 3.515282 5 6 0 2.580170 0.771315 3.963777 6 6 0 2.875498 0.829068 5.273457 7 6 0 1.918509 0.376705 6.303914 8 6 0 0.627308 -0.131952 5.788271 9 6 0 0.339959 -0.207364 4.474242 10 1 0 -0.605227 -0.589297 4.126248 11 1 0 -0.067200 -0.539561 6.511842 12 1 0 2.384937 -0.343563 6.981895 13 35 0 1.528056 1.925637 7.511229 14 1 0 3.828310 1.218701 5.606510 15 1 0 3.300263 1.106716 3.226460 16 1 0 1.820182 0.626527 1.615008 17 8 0 -1.046777 -0.637636 2.033362 18 1 0 0.890063 -0.693375 -0.385687 19 1 0 -0.853252 -0.375426 -0.508931 20 1 0 0.292002 0.967924 -0.299527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500102 0.000000 3 N 2.463837 1.460761 0.000000 4 C 3.767076 2.532807 1.337904 0.000000 5 C 4.789959 3.793826 2.376231 1.444171 0.000000 6 C 6.065099 4.945527 3.609433 2.424531 1.343807 7 C 6.611399 5.280683 4.194151 2.857674 2.463687 8 C 5.843305 4.391799 3.640315 2.404617 2.821053 9 C 4.512501 3.048470 2.438238 1.439600 2.497385 10 H 4.240762 2.744692 2.695913 2.179207 3.467623 11 H 6.558215 5.065965 4.534530 3.392245 3.901230 12 H 7.387756 6.056174 4.995932 3.681778 3.223369 13 Br 7.933377 6.622895 5.590149 4.333112 3.876058 14 H 6.894506 5.885348 4.485688 3.413789 2.111061 15 H 4.734067 4.047009 2.593360 2.185459 1.083819 16 H 2.499552 2.093905 1.013859 2.002007 2.472905 17 O 2.412223 1.194077 2.310144 2.921966 4.343546 18 H 1.093244 2.141114 2.756209 4.038233 4.890768 19 H 1.084682 2.114147 3.383291 4.610753 5.754000 20 H 1.092920 2.151301 2.713443 4.008951 4.842533 6 7 8 9 10 6 C 0.000000 7 C 1.477261 0.000000 8 C 2.498590 1.480479 0.000000 9 C 2.853401 2.486093 1.347193 0.000000 10 H 3.929795 3.470537 2.119109 1.077194 0.000000 11 H 3.473645 2.196774 1.082608 2.104269 2.446018 12 H 2.129431 1.093618 2.135130 3.238644 4.142002 13 Br 2.832964 2.002313 2.830831 3.896737 4.725873 14 H 1.081937 2.200606 3.479039 3.935007 5.011614 15 H 2.108959 3.451504 3.904082 3.470903 4.351888 16 H 3.812999 4.696585 4.406173 3.325906 3.696912 17 O 5.294684 5.297115 4.142176 2.840082 2.139504 18 H 6.187544 6.852265 6.204997 4.915051 4.754396 19 H 6.985012 7.393457 6.473491 5.126793 4.646735 20 H 6.144256 6.826455 6.195437 4.916550 4.776760 11 12 13 14 15 11 H 0.000000 12 H 2.504464 0.000000 13 Br 3.101744 2.482682 0.000000 14 H 4.368764 2.532918 3.069019 0.000000 15 H 4.984352 4.128489 4.708566 2.440494 0.000000 16 H 5.375960 5.483019 6.044704 4.507253 2.240089 17 O 4.585409 6.029189 6.573216 6.322962 4.833529 18 H 6.965337 7.525841 8.344312 6.942316 4.700745 19 H 7.066546 8.160843 8.676894 7.864915 5.779410 20 H 6.985433 7.688919 7.965736 6.888369 4.636969 16 17 18 19 20 16 H 0.000000 17 O 3.161105 0.000000 18 H 2.571001 3.099396 0.000000 19 H 3.558410 2.563095 1.776353 0.000000 20 H 2.473324 3.132495 1.767772 1.777653 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.890819 0.320434 -0.568817 2 6 0 3.591975 -0.327651 -0.190276 3 7 0 2.491762 0.629011 -0.099992 4 6 0 1.208856 0.425436 0.220474 5 6 0 0.342767 1.580703 0.250116 6 6 0 -0.961132 1.455423 0.550065 7 6 0 -1.560831 0.142554 0.864766 8 6 0 -0.628072 -1.006221 0.819002 9 6 0 0.682918 -0.876707 0.537113 10 1 0 1.341041 -1.729272 0.518307 11 1 0 -1.018431 -1.971321 1.116060 12 1 0 -2.100094 0.176473 1.815579 13 35 0 -3.024398 -0.204253 -0.456957 14 1 0 -1.609378 2.321587 0.561243 15 1 0 0.760065 2.555408 0.025443 16 1 0 2.748176 1.584061 -0.323689 17 8 0 3.405008 -1.490204 0.008048 18 1 0 5.201931 1.027454 0.204820 19 1 0 5.646269 -0.450727 -0.674369 20 1 0 4.798152 0.869933 -1.508996 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4867073 0.3058963 0.2891253 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 814.2206126361 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 377 RedAO= T EigKep= 1.59D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147290/Gau-2840991.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999954 -0.009555 0.000228 -0.001033 Ang= -1.10 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3014.26018213 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000672469 -0.001142093 0.000842779 2 6 -0.000613006 0.003897234 0.001032896 3 7 0.000568857 0.000109059 -0.000107256 4 6 -0.000773903 -0.000576445 0.001261843 5 6 -0.001820800 -0.000446625 -0.001498297 6 6 -0.002237033 0.000619277 0.001471961 7 6 -0.001622903 -0.001225516 -0.003304985 8 6 0.006330751 -0.006452806 0.002852010 9 6 0.001093009 0.004125035 -0.002156964 10 1 0.000251608 -0.000882173 0.000085080 11 1 -0.001653156 0.003324604 0.001121130 12 1 -0.000745375 0.000151754 0.000078029 13 35 -0.000212605 0.000850556 0.000059449 14 1 0.000766222 -0.000171856 0.000454490 15 1 -0.000317986 0.000175564 -0.000460653 16 1 0.000944365 -0.000660342 -0.000014112 17 8 0.000066197 -0.001384446 -0.001351932 18 1 0.000375043 -0.000287700 -0.000303280 19 1 -0.001088028 -0.000486450 -0.000586735 20 1 0.000016275 0.000463367 0.000524547 ------------------------------------------------------------------- Cartesian Forces: Max 0.006452806 RMS 0.001775379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004071877 RMS 0.000931108 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -1.70D-04 DEPred=-7.16D-04 R= 2.37D-01 Trust test= 2.37D-01 RLast= 3.34D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00292 0.00485 0.00548 0.00982 0.01491 Eigenvalues --- 0.01512 0.01637 0.01696 0.01949 0.01989 Eigenvalues --- 0.02529 0.02680 0.02847 0.04095 0.06189 Eigenvalues --- 0.07200 0.07401 0.11298 0.14941 0.15927 Eigenvalues --- 0.15971 0.15998 0.16002 0.16017 0.16026 Eigenvalues --- 0.16138 0.16953 0.20590 0.22096 0.22464 Eigenvalues --- 0.22940 0.23562 0.24861 0.24997 0.27664 Eigenvalues --- 0.30540 0.30732 0.31870 0.32142 0.32193 Eigenvalues --- 0.32205 0.33140 0.33224 0.33320 0.34582 Eigenvalues --- 0.37030 0.42132 0.44338 0.45754 0.51818 Eigenvalues --- 0.53259 0.55943 0.57184 1.00011 RFO step: Lambda=-1.00131443D-03 EMin= 2.92273781D-03 Quartic linear search produced a step of -0.42450. Iteration 1 RMS(Cart)= 0.05452184 RMS(Int)= 0.00258169 Iteration 2 RMS(Cart)= 0.00259714 RMS(Int)= 0.00082651 Iteration 3 RMS(Cart)= 0.00000635 RMS(Int)= 0.00082650 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83478 -0.00062 -0.00010 -0.00135 -0.00145 2.83333 R2 2.06593 0.00055 0.00098 -0.00142 -0.00044 2.06549 R3 2.04975 0.00132 0.00154 -0.00138 0.00016 2.04991 R4 2.06532 0.00031 0.00064 -0.00087 -0.00023 2.06509 R5 2.76044 0.00004 -0.00384 0.01638 0.01253 2.77297 R6 2.25648 -0.00022 0.00043 -0.00304 -0.00261 2.25386 R7 2.52827 -0.00020 -0.00269 0.00173 -0.00096 2.52731 R8 1.91592 0.00045 0.00056 -0.00044 0.00012 1.91604 R9 2.72909 -0.00244 -0.00333 0.00654 0.00271 2.73179 R10 2.72045 -0.00147 -0.00268 0.00835 0.00568 2.72613 R11 2.53943 0.00063 0.00111 -0.00174 -0.00116 2.53827 R12 2.04812 0.00016 0.00027 -0.00029 -0.00002 2.04810 R13 2.79162 -0.00166 -0.00410 0.00747 0.00332 2.79494 R14 2.04456 0.00075 0.00095 -0.00104 -0.00010 2.04447 R15 2.79770 -0.00407 -0.00575 0.00632 0.00109 2.79879 R16 2.06664 -0.00037 0.00375 -0.01286 -0.00911 2.05753 R17 3.78382 0.00074 -0.01044 0.02670 0.01626 3.80008 R18 2.54583 0.00200 -0.00172 0.02145 0.02025 2.56608 R19 2.04583 0.00056 0.00055 -0.00008 0.00047 2.04630 R20 2.03560 0.00006 0.00124 -0.00163 -0.00039 2.03521 A1 1.92541 0.00036 -0.00041 0.00238 0.00197 1.92738 A2 1.89698 0.00012 -0.00029 0.00114 0.00084 1.89783 A3 1.94001 -0.00099 -0.00017 -0.00319 -0.00337 1.93664 A4 1.90758 -0.00009 0.00075 -0.00189 -0.00114 1.90643 A5 1.88360 0.00027 -0.00036 0.00174 0.00138 1.88498 A6 1.91006 0.00034 0.00051 -0.00020 0.00031 1.91038 A7 1.96577 -0.00042 0.00252 -0.00948 -0.00676 1.95901 A8 2.21193 -0.00132 -0.00160 0.00474 0.00334 2.21527 A9 2.10531 0.00175 -0.00111 0.00441 0.00350 2.10880 A10 2.26188 0.00143 -0.00283 0.01035 0.00692 2.26880 A11 1.99632 -0.00035 0.00034 -0.00529 -0.00554 1.99078 A12 2.02494 -0.00107 0.00123 -0.00406 -0.00343 2.02151 A13 2.04683 -0.00240 0.00017 -0.00329 -0.00323 2.04360 A14 2.14199 0.00276 -0.00036 0.00638 0.00590 2.14789 A15 2.09435 -0.00036 0.00012 -0.00291 -0.00275 2.09159 A16 2.10820 -0.00009 -0.00107 0.00438 0.00288 2.11108 A17 2.07631 -0.00047 -0.00166 0.00012 -0.00127 2.07504 A18 2.09868 0.00056 0.00243 -0.00447 -0.00178 2.09690 A19 2.12269 0.00007 -0.00172 0.00638 0.00467 2.12736 A20 2.10486 0.00022 0.00110 -0.00371 -0.00263 2.10223 A21 2.05562 -0.00029 0.00062 -0.00275 -0.00215 2.05347 A22 2.01224 0.00065 0.00327 -0.00803 -0.00389 2.00835 A23 1.93673 0.00067 -0.00595 0.02723 0.02074 1.95748 A24 1.88603 -0.00088 0.00611 -0.02487 -0.01927 1.86676 A25 1.94079 -0.00073 -0.00872 0.02949 0.02018 1.96098 A26 1.88149 -0.00008 0.01085 -0.03559 -0.02523 1.85626 A27 1.79143 0.00029 -0.00582 0.00914 0.00363 1.79506 A28 2.14716 -0.00071 -0.00224 0.00552 0.00074 2.14790 A29 2.04437 -0.00014 -0.00015 0.00457 -0.00065 2.04372 A30 2.08748 0.00103 0.00399 0.00147 0.00043 2.08791 A31 2.08116 0.00046 0.00126 -0.00434 -0.00185 2.07932 A32 2.08157 -0.00008 -0.00254 0.00237 -0.00072 2.08084 A33 2.12011 -0.00037 0.00142 0.00187 0.00273 2.12285 D1 1.10786 -0.00063 -0.01086 0.00078 -0.01009 1.09777 D2 -2.05371 0.00038 0.01364 -0.01854 -0.00490 -2.05860 D3 -3.08412 -0.00044 -0.01037 0.00060 -0.00978 -3.09390 D4 0.03750 0.00057 0.01413 -0.01872 -0.00458 0.03292 D5 -0.98092 -0.00056 -0.01003 -0.00089 -0.01093 -0.99185 D6 2.14070 0.00045 0.01447 -0.02021 -0.00573 2.13496 D7 -3.12906 0.00048 0.00082 0.02755 0.02832 -3.10074 D8 0.02347 0.00020 0.03334 -0.08942 -0.05605 -0.03258 D9 0.03114 -0.00043 -0.02201 0.04552 0.02348 0.05461 D10 -3.09952 -0.00070 0.01051 -0.07145 -0.06090 3.12277 D11 3.12344 0.00041 0.02909 -0.11080 -0.08173 3.04170 D12 -0.01078 0.00023 0.03486 -0.13985 -0.10500 -0.11578 D13 -0.02924 0.00069 -0.00391 0.00776 0.00385 -0.02539 D14 3.11972 0.00052 0.00185 -0.02130 -0.01942 3.10031 D15 3.12990 -0.00021 -0.01125 0.01533 0.00423 3.13414 D16 -0.01098 0.00003 0.00537 -0.02198 -0.01649 -0.02747 D17 -0.01885 -0.00003 -0.01685 0.04359 0.02675 0.00790 D18 3.12345 0.00021 -0.00023 0.00628 0.00602 3.12948 D19 -3.11396 -0.00019 -0.01095 0.00282 -0.00800 -3.12196 D20 0.00011 0.00011 0.00069 -0.00127 -0.00043 -0.00032 D21 0.03520 -0.00036 -0.00503 -0.02699 -0.03188 0.00331 D22 -3.13391 -0.00006 0.00660 -0.03109 -0.02431 3.12496 D23 0.00374 0.00018 0.02119 -0.05788 -0.03677 -0.03303 D24 -3.13035 0.00011 0.01956 -0.04614 -0.02665 3.12618 D25 -3.13857 -0.00007 0.00426 -0.02009 -0.01578 3.12883 D26 0.01052 -0.00014 0.00263 -0.00834 -0.00566 0.00486 D27 -0.00403 0.00004 -0.00486 0.05326 0.04836 0.04434 D28 2.22207 0.00016 -0.01940 0.11179 0.09261 2.31468 D29 -2.10973 0.00036 -0.02603 0.12285 0.09662 -2.01311 D30 3.13027 0.00011 -0.00328 0.04183 0.03851 -3.11440 D31 -0.92682 0.00023 -0.01782 0.10036 0.08276 -0.84406 D32 1.02457 0.00043 -0.02444 0.11141 0.08677 1.11134 D33 0.02140 -0.00047 -0.01755 -0.03729 -0.05476 -0.03337 D34 3.06434 0.00168 0.03725 0.09888 0.13621 -3.08264 D35 -2.20266 -0.00129 -0.00442 -0.09476 -0.09935 -2.30201 D36 0.84029 0.00085 0.05039 0.04142 0.09162 0.93191 D37 2.12957 -0.00123 0.00109 -0.10092 -0.09960 2.02997 D38 -1.11068 0.00092 0.05590 0.03526 0.09137 -1.01930 D39 -0.03687 0.00061 0.02207 0.02580 0.04791 0.01103 D40 3.13287 0.00030 0.01017 0.02999 0.04020 -3.11011 D41 -3.07748 -0.00152 -0.03410 -0.11377 -0.14764 3.05807 D42 0.09226 -0.00183 -0.04601 -0.10959 -0.15534 -0.06308 Item Value Threshold Converged? Maximum Force 0.004072 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.203093 0.001800 NO RMS Displacement 0.054589 0.001200 NO Predicted change in Energy=-7.973843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076288 -0.052343 -0.032953 2 6 0 -0.088589 -0.244633 1.444829 3 7 0 1.050286 0.284035 2.204248 4 6 0 1.289861 0.263845 3.519857 5 6 0 2.573332 0.759966 3.962953 6 6 0 2.892130 0.783248 5.267559 7 6 0 1.940960 0.345731 6.312237 8 6 0 0.647459 -0.169419 5.807255 9 6 0 0.328725 -0.205687 4.487780 10 1 0 -0.630286 -0.558772 4.147884 11 1 0 -0.095123 -0.446243 6.545172 12 1 0 2.402792 -0.328509 7.031674 13 35 0 1.510031 1.962664 7.427408 14 1 0 3.860486 1.143032 5.588988 15 1 0 3.288168 1.098306 3.221886 16 1 0 1.788525 0.670753 1.626758 17 8 0 -1.016079 -0.745108 2.003224 18 1 0 0.945701 -0.606919 -0.395221 19 1 0 -0.814250 -0.417384 -0.533356 20 1 0 0.223615 1.002887 -0.275846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499333 0.000000 3 N 2.463106 1.467394 0.000000 4 C 3.767651 2.542522 1.337397 0.000000 5 C 4.781458 3.799472 2.374704 1.445603 0.000000 6 C 6.059918 4.955249 3.609082 2.427242 1.343194 7 C 6.625473 5.306530 4.203888 2.868452 2.467918 8 C 5.869240 4.424725 3.653703 2.415075 2.823862 9 C 4.530371 3.071680 2.444380 1.442607 2.499238 10 H 4.270259 2.774640 2.704139 2.181303 3.469358 11 H 6.592137 5.104331 4.548504 3.402196 3.904286 12 H 7.442973 6.117750 5.050597 3.731268 3.260508 13 Br 7.859571 6.574116 5.505503 4.266546 3.818317 14 H 6.881519 5.890235 4.482362 3.415024 2.108909 15 H 4.715309 4.045233 2.589737 2.185942 1.083810 16 H 2.491839 2.096327 1.013925 1.999517 2.466108 17 O 2.412303 1.192694 2.317199 2.938626 4.357712 18 H 1.093011 2.141679 2.749905 4.025483 4.848839 19 H 1.084766 2.114153 3.385699 4.617347 5.751405 20 H 1.092800 2.148138 2.711273 4.011287 4.852586 6 7 8 9 10 6 C 0.000000 7 C 1.479018 0.000000 8 C 2.497477 1.481058 0.000000 9 C 2.856062 2.496399 1.357911 0.000000 10 H 3.932188 3.480497 2.130198 1.076987 0.000000 11 H 3.473848 2.197070 1.082858 2.114327 2.458873 12 H 2.141858 1.088797 2.146091 3.284546 4.191519 13 Br 2.822440 2.010916 2.813309 3.839095 4.657670 14 H 1.081886 2.200763 3.477602 3.937644 5.013977 15 H 2.107341 3.454215 3.906994 3.472922 4.354040 16 H 3.806052 4.699212 4.414123 3.329356 3.703844 17 O 5.316563 5.338689 4.191590 2.876194 2.187035 18 H 6.147213 6.847486 6.225035 4.938152 4.808935 19 H 6.987802 7.418603 6.511638 5.153932 4.686986 20 H 6.156180 6.839880 6.209514 4.915671 4.768366 11 12 13 14 15 11 H 0.000000 12 H 2.547572 0.000000 13 Br 3.026168 2.490603 0.000000 14 H 4.368859 2.524212 3.094548 0.000000 15 H 4.987637 4.163433 4.647074 2.435718 0.000000 16 H 5.383922 5.530730 5.949298 4.496148 2.230732 17 O 4.644004 6.094879 6.567727 6.340636 4.838373 18 H 7.019843 7.573599 8.253166 6.882518 4.634480 19 H 7.115022 8.221128 8.627901 7.859463 5.764460 20 H 6.980534 7.740884 7.868682 6.902373 4.651314 16 17 18 19 20 16 H 0.000000 17 O 3.164205 0.000000 18 H 2.535980 3.101647 0.000000 19 H 3.553107 2.565614 1.775509 0.000000 20 H 2.485791 3.128336 1.768371 1.777821 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.857906 0.355248 -0.604350 2 6 0 3.584490 -0.318459 -0.188982 3 7 0 2.453037 0.614598 -0.139338 4 6 0 1.182365 0.406274 0.222081 5 6 0 0.318400 1.563447 0.287548 6 6 0 -0.973790 1.442224 0.633554 7 6 0 -1.585159 0.126869 0.922626 8 6 0 -0.655944 -1.024669 0.858955 9 6 0 0.653759 -0.902071 0.521957 10 1 0 1.302385 -1.759225 0.455080 11 1 0 -1.080024 -2.009575 1.009612 12 1 0 -2.168156 0.138222 1.842117 13 35 0 -2.981619 -0.193637 -0.488387 14 1 0 -1.609505 2.315562 0.693750 15 1 0 0.734310 2.540415 0.070300 16 1 0 2.697785 1.573335 -0.360618 17 8 0 3.436046 -1.473372 0.069200 18 1 0 5.143813 1.115132 0.127432 19 1 0 5.642123 -0.391434 -0.669047 20 1 0 4.742148 0.846473 -1.573634 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4258425 0.3093045 0.2934898 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 815.5013289788 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 377 RedAO= T EigKep= 1.62D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147290/Gau-2840991.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999977 -0.006494 0.001358 -0.001190 Ang= -0.77 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3014.26003883 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0016 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 0.000216664 -0.000964491 0.000476196 2 6 0.001329094 0.004805495 0.001977230 3 7 -0.000398924 -0.002430950 -0.001212864 4 6 -0.001416061 -0.000765460 0.003845321 5 6 -0.002103508 -0.001968272 -0.001754098 6 6 -0.001785213 0.000537427 0.002998399 7 6 -0.002733707 -0.000547698 -0.006521458 8 6 -0.002104549 0.006055309 -0.006342641 9 6 0.007004698 0.001218977 0.004641732 10 1 -0.000574292 -0.000330227 0.000257553 11 1 0.000979722 -0.003269246 0.000254022 12 1 0.000478812 -0.001019404 0.001188548 13 35 0.000438549 -0.000100677 0.000130056 14 1 0.000734348 0.000022995 0.000480166 15 1 -0.000337200 0.000179645 -0.000454187 16 1 0.000597170 -0.000024129 0.000065560 17 8 0.000160514 -0.001110503 0.000478197 18 1 0.000529129 -0.000263643 -0.000290489 19 1 -0.001053469 -0.000508912 -0.000574739 20 1 0.000038224 0.000483764 0.000357495 ------------------------------------------------------------------- Cartesian Forces: Max 0.007004698 RMS 0.002247379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008755148 RMS 0.001439897 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 8 7 DE= 1.43D-04 DEPred=-7.97D-04 R=-1.80D-01 Trust test=-1.80D-01 RLast= 4.23D-01 DXMaxT set to 7.14D-01 ITU= -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00420 0.00546 0.00923 0.01102 0.01438 Eigenvalues --- 0.01501 0.01612 0.01678 0.01892 0.01988 Eigenvalues --- 0.02513 0.02688 0.02845 0.04044 0.06375 Eigenvalues --- 0.07212 0.07389 0.11460 0.14950 0.15897 Eigenvalues --- 0.15968 0.15995 0.15999 0.16003 0.16023 Eigenvalues --- 0.16068 0.16589 0.20702 0.22066 0.22313 Eigenvalues --- 0.23000 0.23552 0.24893 0.24987 0.27282 Eigenvalues --- 0.30529 0.30731 0.31911 0.32167 0.32191 Eigenvalues --- 0.32246 0.33171 0.33219 0.33256 0.34600 Eigenvalues --- 0.37535 0.44069 0.44407 0.46442 0.51451 Eigenvalues --- 0.52274 0.55406 0.57239 1.00011 RFO step: Lambda=-5.14898923D-04 EMin= 4.19522509D-03 Quartic linear search produced a step of -0.54477. Iteration 1 RMS(Cart)= 0.04829076 RMS(Int)= 0.00156293 Iteration 2 RMS(Cart)= 0.00183019 RMS(Int)= 0.00038307 Iteration 3 RMS(Cart)= 0.00000522 RMS(Int)= 0.00038306 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83333 -0.00016 0.00079 -0.00103 -0.00024 2.83309 R2 2.06549 0.00065 0.00024 0.00188 0.00212 2.06761 R3 2.04991 0.00130 -0.00009 0.00414 0.00405 2.05396 R4 2.06509 0.00039 0.00012 0.00115 0.00128 2.06637 R5 2.77297 -0.00308 -0.00683 -0.00565 -0.01248 2.76050 R6 2.25386 0.00057 0.00142 0.00082 0.00224 2.25611 R7 2.52731 -0.00151 0.00052 0.00001 0.00053 2.52785 R8 1.91604 0.00039 -0.00007 0.00090 0.00084 1.91688 R9 2.73179 -0.00330 -0.00147 -0.00602 -0.00729 2.72450 R10 2.72613 -0.00453 -0.00310 -0.00679 -0.00989 2.71624 R11 2.53827 0.00026 0.00063 0.00114 0.00198 2.54025 R12 2.04810 0.00014 0.00001 0.00050 0.00051 2.04862 R13 2.79494 -0.00282 -0.00181 -0.00605 -0.00785 2.78709 R14 2.04447 0.00081 0.00005 0.00242 0.00247 2.04694 R15 2.79879 -0.00365 -0.00060 -0.01294 -0.01374 2.78505 R16 2.05753 0.00162 0.00496 0.00261 0.00758 2.06510 R17 3.80008 -0.00010 -0.00886 -0.00169 -0.01055 3.78953 R18 2.56608 -0.00876 -0.01103 -0.00810 -0.01934 2.54674 R19 2.04630 0.00034 -0.00026 0.00137 0.00112 2.04742 R20 2.03521 0.00054 0.00021 0.00097 0.00118 2.03639 A1 1.92738 0.00026 -0.00107 0.00185 0.00077 1.92815 A2 1.89783 0.00006 -0.00046 0.00073 0.00027 1.89810 A3 1.93664 -0.00072 0.00183 -0.00534 -0.00351 1.93313 A4 1.90643 -0.00002 0.00062 0.00056 0.00118 1.90761 A5 1.88498 0.00017 -0.00075 0.00100 0.00025 1.88522 A6 1.91038 0.00027 -0.00017 0.00128 0.00110 1.91148 A7 1.95901 0.00148 0.00368 0.00322 0.00620 1.96521 A8 2.21527 -0.00038 -0.00182 -0.00424 -0.00675 2.20852 A9 2.10880 -0.00109 -0.00191 0.00195 -0.00067 2.10814 A10 2.26880 -0.00294 -0.00377 -0.00452 -0.00823 2.26057 A11 1.99078 0.00185 0.00302 0.00602 0.00910 1.99988 A12 2.02151 0.00111 0.00187 -0.00080 0.00113 2.02264 A13 2.04360 0.00027 0.00176 -0.00416 -0.00236 2.04124 A14 2.14789 -0.00126 -0.00321 0.00292 -0.00025 2.14764 A15 2.09159 0.00099 0.00150 0.00119 0.00270 2.09430 A16 2.11108 -0.00157 -0.00157 -0.00359 -0.00502 2.10606 A17 2.07504 0.00026 0.00069 -0.00103 -0.00049 2.07455 A18 2.09690 0.00131 0.00097 0.00485 0.00567 2.10257 A19 2.12736 -0.00172 -0.00255 -0.00257 -0.00515 2.12222 A20 2.10223 0.00114 0.00143 0.00328 0.00468 2.10691 A21 2.05347 0.00059 0.00117 -0.00055 0.00059 2.05406 A22 2.00835 0.00135 0.00212 0.00569 0.00741 2.01577 A23 1.95748 -0.00059 -0.01130 -0.00048 -0.01156 1.94592 A24 1.86676 -0.00035 0.01050 -0.00134 0.00922 1.87598 A25 1.96098 -0.00052 -0.01099 -0.00738 -0.01810 1.94287 A26 1.85626 0.00010 0.01374 0.00303 0.01687 1.87313 A27 1.79506 -0.00011 -0.00198 0.00048 -0.00157 1.79349 A28 2.14790 -0.00034 -0.00040 -0.00410 -0.00325 2.14465 A29 2.04372 0.00015 0.00035 -0.00099 0.00158 2.04529 A30 2.08791 0.00032 -0.00023 0.00331 0.00529 2.09320 A31 2.07932 0.00130 0.00101 0.00324 0.00374 2.08306 A32 2.08084 -0.00017 0.00039 0.00147 0.00203 2.08287 A33 2.12285 -0.00112 -0.00149 -0.00426 -0.00559 2.11726 D1 1.09777 -0.00050 0.00550 -0.04246 -0.03690 1.06087 D2 -2.05860 0.00026 0.00267 0.03053 0.03313 -2.02548 D3 -3.09390 -0.00033 0.00533 -0.04021 -0.03481 -3.12871 D4 0.03292 0.00043 0.00250 0.03278 0.03521 0.06813 D5 -0.99185 -0.00041 0.00595 -0.04146 -0.03544 -1.02729 D6 2.13496 0.00036 0.00312 0.03153 0.03459 2.16955 D7 -3.10074 0.00006 -0.01543 0.02455 0.00916 -3.09157 D8 -0.03258 0.00049 0.03054 0.03688 0.06755 0.03497 D9 0.05461 -0.00066 -0.01279 -0.04334 -0.05626 -0.00164 D10 3.12277 -0.00022 0.03318 -0.03100 0.00213 3.12490 D11 3.04170 0.00086 0.04453 0.05365 0.09811 3.13981 D12 -0.11578 0.00087 0.05720 0.05055 0.10774 -0.00804 D13 -0.02539 0.00040 -0.00210 0.04091 0.03883 0.01344 D14 3.10031 0.00042 0.01058 0.03781 0.04846 -3.13442 D15 3.13414 -0.00008 -0.00231 -0.01148 -0.01380 3.12033 D16 -0.02747 0.00008 0.00899 0.00118 0.01007 -0.01740 D17 0.00790 -0.00007 -0.01457 -0.00850 -0.02310 -0.01520 D18 3.12948 0.00009 -0.00328 0.00416 0.00078 3.13026 D19 -3.12196 0.00008 0.00436 -0.00857 -0.00428 -3.12625 D20 -0.00032 0.00037 0.00024 0.01624 0.01650 0.01618 D21 0.00331 0.00008 0.01737 -0.01180 0.00558 0.00890 D22 3.12496 0.00038 0.01325 0.01301 0.02637 -3.13186 D23 -0.03303 0.00025 0.02003 0.01304 0.03298 -0.00005 D24 3.12618 -0.00025 0.01452 0.00180 0.01624 -3.14076 D25 3.12883 0.00010 0.00860 0.00029 0.00879 3.13762 D26 0.00486 -0.00039 0.00308 -0.01095 -0.00795 -0.00309 D27 0.04434 -0.00033 -0.02635 0.00173 -0.02464 0.01969 D28 2.31468 -0.00039 -0.05045 -0.00409 -0.05462 2.26006 D29 -2.01311 -0.00101 -0.05263 -0.00451 -0.05707 -2.07018 D30 -3.11440 0.00016 -0.02098 0.01271 -0.00835 -3.12275 D31 -0.84406 0.00009 -0.04509 0.00689 -0.03832 -0.88238 D32 1.11134 -0.00052 -0.04727 0.00647 -0.04077 1.07056 D33 -0.03337 0.00031 0.02983 -0.02275 0.00707 -0.02630 D34 -3.08264 -0.00135 -0.07420 -0.00046 -0.07455 3.12599 D35 -2.30201 0.00040 0.05412 -0.02028 0.03383 -2.26818 D36 0.93191 -0.00126 -0.04991 0.00201 -0.04779 0.88411 D37 2.02997 0.00073 0.05426 -0.01901 0.03516 2.06513 D38 -1.01930 -0.00093 -0.04978 0.00328 -0.04646 -1.06576 D39 0.01103 -0.00024 -0.02610 0.02751 0.00142 0.01245 D40 -3.11011 -0.00055 -0.02190 0.00201 -0.01988 -3.13000 D41 3.05807 0.00145 0.08043 0.00445 0.08499 -3.14013 D42 -0.06308 0.00114 0.08462 -0.02105 0.06369 0.00061 Item Value Threshold Converged? Maximum Force 0.008755 0.000450 NO RMS Force 0.001440 0.000300 NO Maximum Displacement 0.221349 0.001800 NO RMS Displacement 0.048229 0.001200 NO Predicted change in Energy=-5.910243D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069651 -0.061529 -0.024988 2 6 0 -0.105009 -0.177483 1.459489 3 7 0 1.073385 0.266733 2.199740 4 6 0 1.303017 0.260876 3.517549 5 6 0 2.578026 0.767175 3.960990 6 6 0 2.877585 0.818417 5.270427 7 6 0 1.924132 0.363422 6.299569 8 6 0 0.647294 -0.168314 5.790663 9 6 0 0.344531 -0.212949 4.478194 10 1 0 -0.601623 -0.597555 4.134512 11 1 0 -0.067651 -0.524259 6.522795 12 1 0 2.392944 -0.331834 7.000325 13 35 0 1.493615 1.940230 7.461332 14 1 0 3.834969 1.199366 5.604499 15 1 0 3.291326 1.109959 3.220090 16 1 0 1.827779 0.618937 1.620272 17 8 0 -1.051601 -0.627975 2.030779 18 1 0 0.905419 -0.682233 -0.361660 19 1 0 -0.843646 -0.394288 -0.511336 20 1 0 0.279890 0.972754 -0.310904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499207 0.000000 3 N 2.462652 1.460792 0.000000 4 C 3.764931 2.531858 1.337679 0.000000 5 C 4.781915 3.787949 2.369892 1.441744 0.000000 6 C 6.058070 4.940741 3.603971 2.421300 1.344241 7 C 6.604521 5.276018 4.188283 2.852356 2.461614 8 C 5.845243 4.396034 3.642190 2.404417 2.819675 9 C 4.514104 3.052200 2.439810 1.437374 2.493320 10 H 4.247278 2.752968 2.701108 2.178348 3.464501 11 H 6.565548 5.075304 4.540532 3.395095 3.902595 12 H 7.404443 6.079840 5.014492 3.697157 3.237226 13 Br 7.879067 6.562197 5.537286 4.290686 3.847649 14 H 6.889020 5.882197 4.482023 3.412756 2.113721 15 H 4.720392 4.036373 2.582906 2.182383 1.084081 16 H 2.502184 2.096617 1.014367 2.000811 2.462480 17 O 2.409200 1.193881 2.311843 2.923143 4.341238 18 H 1.094134 2.142970 2.736699 4.011958 4.856306 19 H 1.086911 2.115831 3.385542 4.611867 5.749655 20 H 1.093476 2.146039 2.726066 4.026240 4.855180 6 7 8 9 10 6 C 0.000000 7 C 1.474865 0.000000 8 C 2.493688 1.473785 0.000000 9 C 2.847404 2.478861 1.347677 0.000000 10 H 3.924305 3.462714 2.118226 1.077611 0.000000 11 H 3.470680 2.192032 1.083448 2.108838 2.448345 12 H 2.133190 1.092806 2.130097 3.251350 4.153423 13 Br 2.823810 2.005333 2.820169 3.854308 4.679542 14 H 1.083195 2.198459 3.473683 3.930185 5.007308 15 H 2.111885 3.451048 3.902913 3.466484 4.348198 16 H 3.803356 4.687259 4.405164 3.325625 3.701790 17 O 5.293946 5.297209 4.151417 2.848029 2.151533 18 H 6.153194 6.819322 6.179144 4.894794 4.742774 19 H 6.981905 7.390748 6.479905 5.132257 4.656586 20 H 6.158172 6.839091 6.218210 4.934119 4.796316 11 12 13 14 15 11 H 0.000000 12 H 2.513879 0.000000 13 Br 3.064655 2.486684 0.000000 14 H 4.364011 2.524349 3.078741 0.000000 15 H 4.986106 4.144398 4.680732 2.447233 0.000000 16 H 5.379060 5.492572 5.997955 4.498864 2.223171 17 O 4.599687 6.053840 6.524164 6.323703 4.826582 18 H 6.954677 7.518932 8.271789 6.907802 4.661913 19 H 7.077998 8.179515 8.629960 7.863371 5.769254 20 H 7.004375 7.721464 7.925704 6.905210 4.642789 16 17 18 19 20 16 H 0.000000 17 O 3.164512 0.000000 18 H 2.543982 3.091381 0.000000 19 H 3.564672 2.561290 1.778916 0.000000 20 H 2.500117 3.133477 1.769985 1.780817 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.870100 0.314197 -0.572253 2 6 0 3.565506 -0.334880 -0.219612 3 7 0 2.470669 0.626428 -0.114109 4 6 0 1.193182 0.427381 0.229099 5 6 0 0.333455 1.584604 0.247276 6 6 0 -0.969099 1.466269 0.557657 7 6 0 -1.568766 0.160346 0.889609 8 6 0 -0.640597 -0.984414 0.881257 9 6 0 0.663673 -0.866484 0.563130 10 1 0 1.317746 -1.722853 0.554946 11 1 0 -1.049324 -1.954962 1.135892 12 1 0 -2.135401 0.205592 1.822938 13 35 0 -2.990639 -0.213858 -0.474066 14 1 0 -1.615895 2.335057 0.570807 15 1 0 0.754439 2.553172 0.002574 16 1 0 2.729199 1.584986 -0.322125 17 8 0 3.388278 -1.491398 0.017895 18 1 0 5.158484 1.036616 0.197212 19 1 0 5.634212 -0.455159 -0.647083 20 1 0 4.793270 0.846659 -1.524236 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4383655 0.3097771 0.2932108 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 816.2296997280 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 377 RedAO= T EigKep= 1.50D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/147290/Gau-2840991.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999987 0.005057 0.000914 -0.000186 Ang= 0.59 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999931 0.011655 -0.000447 0.001032 Ang= 1.34 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3014.26055423 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001113273 0.002083711 -0.000129611 2 6 0.003554865 -0.005917769 -0.000149265 3 7 -0.000874347 0.000714322 -0.000241234 4 6 -0.000692915 0.000880156 0.000555993 5 6 -0.000236089 -0.000641571 -0.000310289 6 6 0.000174402 0.000238681 0.000610616 7 6 0.000774663 -0.001968482 -0.001005004 8 6 -0.000350769 0.001045065 0.001672780 9 6 0.000250608 -0.000441269 -0.001800359 10 1 0.000132180 0.000072164 -0.000067941 11 1 0.000148283 -0.000056679 0.000009694 12 1 0.000090805 0.000467516 0.000311958 13 35 -0.000111912 0.000645435 0.000397351 14 1 -0.000186681 0.000113302 -0.000005928 15 1 -0.000100340 0.000066114 0.000020027 16 1 -0.000214798 0.000282493 0.000025482 17 8 -0.001346393 0.002166761 0.000018306 18 1 -0.000057625 0.000043031 0.000491980 19 1 0.000133773 0.000177147 0.000097329 20 1 0.000025564 0.000029873 -0.000501884 ------------------------------------------------------------------- Cartesian Forces: Max 0.005917769 RMS 0.001143209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001743092 RMS 0.000454430 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 8 7 9 DE= -3.72D-04 DEPred=-5.91D-04 R= 6.30D-01 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 1.2000D+00 7.5052D-01 Trust test= 6.30D-01 RLast= 2.50D-01 DXMaxT set to 7.51D-01 ITU= 1 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00395 0.00544 0.00940 0.01375 0.01495 Eigenvalues --- 0.01571 0.01631 0.01868 0.01940 0.02536 Eigenvalues --- 0.02685 0.02826 0.03185 0.04132 0.06324 Eigenvalues --- 0.07232 0.07412 0.11402 0.14927 0.15915 Eigenvalues --- 0.15994 0.15997 0.16002 0.16008 0.16052 Eigenvalues --- 0.16374 0.16846 0.20358 0.21890 0.22202 Eigenvalues --- 0.22745 0.23558 0.24846 0.24975 0.27021 Eigenvalues --- 0.30545 0.30784 0.31880 0.32133 0.32180 Eigenvalues --- 0.32222 0.33148 0.33189 0.33227 0.34592 Eigenvalues --- 0.37440 0.42882 0.44433 0.47194 0.50455 Eigenvalues --- 0.52332 0.55690 0.57299 1.00022 RFO step: Lambda=-1.83211335D-04 EMin= 3.94758427D-03 Quartic linear search produced a step of -0.26273. Iteration 1 RMS(Cart)= 0.01381440 RMS(Int)= 0.00017096 Iteration 2 RMS(Cart)= 0.00025197 RMS(Int)= 0.00009498 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83309 0.00010 0.00044 -0.00035 0.00009 2.83319 R2 2.06761 -0.00022 -0.00044 0.00029 -0.00016 2.06746 R3 2.05396 -0.00021 -0.00111 0.00120 0.00009 2.05405 R4 2.06637 0.00016 -0.00028 0.00051 0.00023 2.06660 R5 2.76050 -0.00045 -0.00002 -0.00021 -0.00023 2.76027 R6 2.25611 0.00026 0.00010 -0.00016 -0.00006 2.25605 R7 2.52785 0.00036 0.00011 -0.00046 -0.00035 2.52750 R8 1.91688 -0.00008 -0.00025 0.00020 -0.00005 1.91682 R9 2.72450 -0.00019 0.00121 -0.00142 -0.00018 2.72432 R10 2.71624 -0.00051 0.00110 -0.00220 -0.00110 2.71515 R11 2.54025 0.00033 -0.00022 0.00037 0.00020 2.54045 R12 2.04862 -0.00006 -0.00013 0.00004 -0.00009 2.04852 R13 2.78709 -0.00037 0.00119 -0.00176 -0.00056 2.78653 R14 2.04694 -0.00013 -0.00062 0.00068 0.00005 2.04699 R15 2.78505 0.00017 0.00332 -0.00410 -0.00082 2.78423 R16 2.06510 -0.00006 0.00040 -0.00126 -0.00085 2.06425 R17 3.78953 0.00076 -0.00150 0.00653 0.00503 3.79456 R18 2.54674 0.00174 -0.00024 0.00068 0.00039 2.54713 R19 2.04742 -0.00007 -0.00042 0.00046 0.00004 2.04746 R20 2.03639 -0.00012 -0.00021 0.00038 0.00017 2.03656 A1 1.92815 -0.00080 -0.00072 -0.00049 -0.00121 1.92694 A2 1.89810 -0.00001 -0.00029 0.00040 0.00010 1.89820 A3 1.93313 0.00083 0.00181 -0.00084 0.00097 1.93410 A4 1.90761 0.00027 -0.00001 0.00020 0.00019 1.90780 A5 1.88522 -0.00003 -0.00043 0.00060 0.00017 1.88540 A6 1.91148 -0.00027 -0.00037 0.00015 -0.00023 1.91126 A7 1.96521 -0.00002 0.00015 0.00103 0.00093 1.96614 A8 2.20852 -0.00021 0.00090 0.00034 0.00098 2.20950 A9 2.10814 0.00032 -0.00074 0.00039 -0.00060 2.10754 A10 2.26057 0.00091 0.00034 -0.00215 -0.00179 2.25878 A11 1.99988 -0.00050 -0.00094 0.00218 0.00127 2.00115 A12 2.02264 -0.00041 0.00060 -0.00017 0.00046 2.02310 A13 2.04124 -0.00059 0.00147 -0.00130 0.00018 2.04141 A14 2.14764 0.00070 -0.00148 0.00080 -0.00068 2.14696 A15 2.09430 -0.00010 0.00001 0.00048 0.00050 2.09480 A16 2.10606 0.00042 0.00056 -0.00085 -0.00024 2.10582 A17 2.07455 -0.00025 0.00046 -0.00049 -0.00005 2.07450 A18 2.10257 -0.00018 -0.00102 0.00134 0.00029 2.10286 A19 2.12222 -0.00003 0.00012 -0.00055 -0.00040 2.12181 A20 2.10691 0.00004 -0.00054 0.00112 0.00057 2.10748 A21 2.05406 -0.00001 0.00041 -0.00057 -0.00017 2.05389 A22 2.01577 -0.00002 -0.00093 0.00165 0.00064 2.01641 A23 1.94592 0.00004 -0.00241 0.00620 0.00381 1.94973 A24 1.87598 -0.00023 0.00264 -0.00738 -0.00473 1.87125 A25 1.94287 0.00035 -0.00055 0.00490 0.00438 1.94726 A26 1.87313 -0.00004 0.00220 -0.00701 -0.00480 1.86833 A27 1.79349 -0.00015 -0.00054 0.00015 -0.00039 1.79310 A28 2.14465 -0.00016 0.00066 -0.00127 -0.00028 2.14436 A29 2.04529 -0.00001 -0.00024 -0.00014 0.00013 2.04542 A30 2.09320 0.00017 -0.00150 0.00117 0.00018 2.09338 A31 2.08306 -0.00010 -0.00050 0.00040 -0.00016 2.08290 A32 2.08287 -0.00006 -0.00034 0.00064 0.00037 2.08324 A33 2.11726 0.00017 0.00075 -0.00104 -0.00021 2.11705 D1 1.06087 0.00107 0.01235 0.01400 0.02635 1.08722 D2 -2.02548 -0.00095 -0.00742 -0.02293 -0.03035 -2.05582 D3 -3.12871 0.00091 0.01172 0.01419 0.02591 -3.10280 D4 0.06813 -0.00111 -0.00805 -0.02274 -0.03079 0.03734 D5 -1.02729 0.00108 0.01218 0.01411 0.02629 -1.00100 D6 2.16955 -0.00094 -0.00758 -0.02282 -0.03040 2.13915 D7 -3.09157 -0.00113 -0.00985 -0.01998 -0.02984 -3.12141 D8 0.03497 -0.00090 -0.00302 -0.03144 -0.03447 0.00051 D9 -0.00164 0.00073 0.00861 0.01456 0.02318 0.02153 D10 3.12490 0.00096 0.01544 0.00310 0.01855 -3.13974 D11 3.13981 -0.00010 -0.00430 -0.00263 -0.00694 3.13287 D12 -0.00804 0.00002 -0.00072 -0.00611 -0.00683 -0.01487 D13 0.01344 -0.00033 -0.01121 0.00893 -0.00228 0.01116 D14 -3.13442 -0.00021 -0.00763 0.00546 -0.00216 -3.13658 D15 3.12033 0.00005 0.00251 0.00075 0.00326 3.12359 D16 -0.01740 0.00017 0.00169 -0.00027 0.00141 -0.01599 D17 -0.01520 -0.00007 -0.00096 0.00411 0.00315 -0.01205 D18 3.13026 0.00005 -0.00179 0.00309 0.00130 3.13155 D19 -3.12625 0.00004 0.00323 -0.00102 0.00220 -3.12405 D20 0.01618 -0.00012 -0.00422 0.00494 0.00071 0.01689 D21 0.00890 0.00016 0.00691 -0.00461 0.00232 0.01122 D22 -3.13186 0.00000 -0.00054 0.00136 0.00083 -3.13103 D23 -0.00005 0.00010 0.00099 -0.00596 -0.00498 -0.00503 D24 -3.14076 0.00017 0.00273 -0.00653 -0.00381 3.13861 D25 3.13762 -0.00002 0.00184 -0.00493 -0.00310 3.13452 D26 -0.00309 0.00005 0.00358 -0.00550 -0.00193 -0.00502 D27 0.01969 -0.00021 -0.00623 0.00784 0.00161 0.02130 D28 2.26006 0.00030 -0.00998 0.02193 0.01194 2.27200 D29 -2.07018 0.00002 -0.01039 0.02113 0.01075 -2.05943 D30 -3.12275 -0.00028 -0.00792 0.00840 0.00047 -3.12228 D31 -0.88238 0.00024 -0.01168 0.02249 0.01080 -0.87158 D32 1.07056 -0.00005 -0.01208 0.02169 0.00961 1.08017 D33 -0.02630 0.00032 0.01253 -0.00852 0.00400 -0.02230 D34 3.12599 0.00014 -0.01620 0.01700 0.00083 3.12683 D35 -2.26818 -0.00004 0.01721 -0.02323 -0.00603 -2.27421 D36 0.88411 -0.00022 -0.01152 0.00229 -0.00920 0.87491 D37 2.06513 -0.00001 0.01693 -0.02200 -0.00509 2.06004 D38 -1.06576 -0.00019 -0.01180 0.00352 -0.00826 -1.07403 D39 0.01245 -0.00030 -0.01296 0.00711 -0.00585 0.00659 D40 -3.13000 -0.00014 -0.00534 0.00102 -0.00433 -3.13433 D41 -3.14013 -0.00012 0.01646 -0.01910 -0.00260 3.14046 D42 0.00061 0.00004 0.02408 -0.02518 -0.00108 -0.00047 Item Value Threshold Converged? Maximum Force 0.001743 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.048762 0.001800 NO RMS Displacement 0.013818 0.001200 NO Predicted change in Energy=-1.469619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064629 -0.053188 -0.023578 2 6 0 -0.092746 -0.203287 1.459822 3 7 0 1.081189 0.253675 2.199164 4 6 0 1.307916 0.253265 3.517300 5 6 0 2.580894 0.763467 3.961796 6 6 0 2.878470 0.816561 5.271721 7 6 0 1.922212 0.365444 6.299544 8 6 0 0.646204 -0.166451 5.789981 9 6 0 0.348003 -0.218758 4.476538 10 1 0 -0.596387 -0.607061 4.131883 11 1 0 -0.070889 -0.518799 6.521782 12 1 0 2.387530 -0.320272 7.011238 13 35 0 1.482278 1.957413 7.441531 14 1 0 3.835545 1.197062 5.607274 15 1 0 3.294742 1.105946 3.221354 16 1 0 1.835149 0.606849 1.619770 17 8 0 -1.044715 -0.638240 2.034147 18 1 0 0.895092 -0.667961 -0.383208 19 1 0 -0.854950 -0.373107 -0.506799 20 1 0 0.273865 0.986894 -0.288922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499257 0.000000 3 N 2.463359 1.460672 0.000000 4 C 3.765301 2.530515 1.337493 0.000000 5 C 4.783484 3.787194 2.369784 1.441651 0.000000 6 C 6.059238 4.939513 3.603841 2.421144 1.344349 7 C 6.603615 5.273179 4.187234 2.851460 2.461168 8 C 5.843674 4.392912 3.641385 2.403976 2.819579 9 C 4.512068 3.048782 2.438686 1.436793 2.493095 10 H 4.244004 2.748926 2.700098 2.178128 3.464447 11 H 6.563299 5.071830 4.539716 3.394716 3.902522 12 H 7.413220 6.081420 5.019163 3.701637 3.242063 13 Br 7.860031 6.552111 5.526844 4.281835 3.839403 14 H 6.891257 5.881650 4.482374 3.412866 2.114179 15 H 4.723008 4.036355 2.582838 2.182230 1.084032 16 H 2.504193 2.097304 1.014339 2.000904 2.462874 17 O 2.409805 1.193850 2.311322 2.920512 4.338854 18 H 1.094051 2.142080 2.748216 4.029025 4.875447 19 H 1.086958 2.115985 3.385812 4.611258 5.750232 20 H 1.093599 2.146868 2.716607 4.011832 4.841581 6 7 8 9 10 6 C 0.000000 7 C 1.474569 0.000000 8 C 2.493575 1.473350 0.000000 9 C 2.847361 2.478462 1.347884 0.000000 10 H 3.924356 3.462349 2.118363 1.077701 0.000000 11 H 3.470527 2.191740 1.083469 2.109151 2.448583 12 H 2.135258 1.092353 2.132450 3.254947 4.156525 13 Br 2.821165 2.007994 2.817345 3.848829 4.674521 14 H 1.083222 2.198106 3.473391 3.930147 5.007361 15 H 2.112116 3.450715 3.902767 3.466064 4.347912 16 H 3.803846 4.686804 4.404797 3.324808 3.700899 17 O 5.290531 5.291847 4.145851 2.842693 2.145336 18 H 6.173802 6.839742 6.198526 4.911031 4.755446 19 H 6.981764 7.388124 6.476543 5.128798 4.651769 20 H 6.142780 6.819907 6.198541 4.916168 4.779283 11 12 13 14 15 11 H 0.000000 12 H 2.514519 0.000000 13 Br 3.064292 2.488470 0.000000 14 H 4.363569 2.523919 3.079042 0.000000 15 H 4.985989 4.149741 4.671179 2.448139 0.000000 16 H 5.378641 5.498418 5.986772 4.500013 2.223641 17 O 4.593634 6.054159 6.508679 6.320800 4.825197 18 H 6.973826 7.551562 8.274293 6.928958 4.679523 19 H 7.073678 8.187634 8.606387 7.864354 5.771192 20 H 6.983671 7.711589 7.884293 6.891652 4.632700 16 17 18 19 20 16 H 0.000000 17 O 3.164738 0.000000 18 H 2.553580 3.099571 0.000000 19 H 3.566405 2.561779 1.779006 0.000000 20 H 2.495025 3.126718 1.770130 1.780814 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.859955 0.308910 -0.597058 2 6 0 3.563396 -0.331298 -0.201029 3 7 0 2.467301 0.629549 -0.106615 4 6 0 1.190002 0.429852 0.236193 5 6 0 0.328810 1.585912 0.251299 6 6 0 -0.973020 1.466794 0.564865 7 6 0 -1.570660 0.160377 0.897217 8 6 0 -0.642143 -0.983533 0.887874 9 6 0 0.662875 -0.863711 0.572658 10 1 0 1.318401 -1.719105 0.567467 11 1 0 -1.050126 -1.954522 1.142110 12 1 0 -2.145634 0.203328 1.825008 13 35 0 -2.981704 -0.215513 -0.481080 14 1 0 -1.620879 2.334801 0.579368 15 1 0 0.748410 2.554220 0.003423 16 1 0 2.724816 1.587457 -0.318705 17 8 0 3.381056 -1.489450 0.024164 18 1 0 5.172310 1.036590 0.157835 19 1 0 5.618633 -0.464319 -0.686516 20 1 0 4.758861 0.833461 -1.551304 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4214574 0.3107876 0.2943794 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 816.6650714373 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 377 RedAO= T EigKep= 1.49D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147290/Gau-2840991.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000715 0.000133 -0.000146 Ang= 0.09 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3014.26069057 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158544 -0.000279806 -0.000111216 2 6 0.000763205 0.001067137 0.000128673 3 7 -0.000291099 -0.001004579 -0.000582710 4 6 -0.000366997 0.000688888 0.000483465 5 6 -0.000236309 -0.000532896 -0.000191818 6 6 0.000250250 0.000178739 0.000490900 7 6 0.000462747 -0.001010394 -0.000765659 8 6 -0.000208041 0.000421331 0.001497079 9 6 0.000013646 -0.000487941 -0.001260077 10 1 0.000215893 0.000215112 0.000008886 11 1 0.000150560 -0.000039292 -0.000013404 12 1 0.000065139 0.000328715 0.000290318 13 35 0.000017534 0.000428677 0.000389514 14 1 -0.000206735 0.000124230 -0.000060937 15 1 -0.000049805 0.000025950 0.000015807 16 1 -0.000172720 0.000131938 -0.000032866 17 8 -0.000434062 -0.000377731 -0.000383237 18 1 -0.000002705 0.000101654 -0.000045267 19 1 0.000199697 0.000055950 0.000129038 20 1 -0.000011654 -0.000035684 0.000013511 ------------------------------------------------------------------- Cartesian Forces: Max 0.001497079 RMS 0.000452153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001661410 RMS 0.000372194 Search for a local minimum. Step number 10 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 9 10 DE= -1.36D-04 DEPred=-1.47D-04 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 9.43D-02 DXNew= 1.2622D+00 2.8278D-01 Trust test= 9.28D-01 RLast= 9.43D-02 DXMaxT set to 7.51D-01 ITU= 1 1 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00422 0.00540 0.00939 0.01439 0.01493 Eigenvalues --- 0.01583 0.01722 0.01902 0.01925 0.02561 Eigenvalues --- 0.02687 0.02818 0.03648 0.03736 0.06432 Eigenvalues --- 0.07232 0.07430 0.11483 0.14992 0.15932 Eigenvalues --- 0.15997 0.15999 0.16002 0.16027 0.16068 Eigenvalues --- 0.16486 0.16782 0.20033 0.22017 0.22173 Eigenvalues --- 0.23045 0.23574 0.24794 0.24983 0.28120 Eigenvalues --- 0.30526 0.30723 0.31965 0.32169 0.32203 Eigenvalues --- 0.32301 0.33045 0.33217 0.33230 0.34638 Eigenvalues --- 0.36770 0.40186 0.44493 0.46374 0.50284 Eigenvalues --- 0.52302 0.55768 0.57017 0.99995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-5.21585981D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97390 0.02610 Iteration 1 RMS(Cart)= 0.00860687 RMS(Int)= 0.00002812 Iteration 2 RMS(Cart)= 0.00004294 RMS(Int)= 0.00000453 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83319 0.00000 -0.00000 -0.00005 -0.00005 2.83314 R2 2.06746 -0.00004 0.00000 -0.00009 -0.00008 2.06737 R3 2.05405 -0.00024 -0.00000 -0.00047 -0.00047 2.05358 R4 2.06660 -0.00004 -0.00001 -0.00001 -0.00002 2.06658 R5 2.76027 -0.00032 0.00001 -0.00062 -0.00062 2.75965 R6 2.25605 0.00030 0.00000 0.00014 0.00015 2.25620 R7 2.52750 0.00089 0.00001 0.00072 0.00073 2.52823 R8 1.91682 -0.00006 0.00000 -0.00007 -0.00007 1.91675 R9 2.72432 -0.00011 0.00000 -0.00038 -0.00037 2.72395 R10 2.71515 -0.00006 0.00003 -0.00057 -0.00054 2.71461 R11 2.54045 0.00026 -0.00001 0.00057 0.00057 2.54102 R12 2.04852 -0.00004 0.00000 -0.00016 -0.00016 2.04837 R13 2.78653 -0.00028 0.00001 -0.00165 -0.00164 2.78489 R14 2.04699 -0.00016 -0.00000 -0.00031 -0.00032 2.04668 R15 2.78423 0.00027 0.00002 -0.00058 -0.00056 2.78367 R16 2.06425 0.00001 0.00002 -0.00009 -0.00006 2.06419 R17 3.79456 0.00056 -0.00013 0.00336 0.00322 3.79778 R18 2.54713 0.00165 -0.00001 0.00383 0.00382 2.55095 R19 2.04746 -0.00010 -0.00000 -0.00016 -0.00016 2.04729 R20 2.03656 -0.00027 -0.00000 -0.00044 -0.00045 2.03611 A1 1.92694 0.00012 0.00003 0.00057 0.00060 1.92754 A2 1.89820 -0.00004 -0.00000 -0.00030 -0.00030 1.89790 A3 1.93410 -0.00003 -0.00003 -0.00024 -0.00026 1.93384 A4 1.90780 -0.00000 -0.00000 0.00029 0.00029 1.90809 A5 1.88540 -0.00006 -0.00000 -0.00034 -0.00034 1.88506 A6 1.91126 0.00001 0.00001 0.00002 0.00003 1.91129 A7 1.96614 -0.00032 -0.00002 -0.00062 -0.00064 1.96551 A8 2.20950 -0.00051 -0.00003 -0.00120 -0.00122 2.20828 A9 2.10754 0.00083 0.00002 0.00183 0.00186 2.10939 A10 2.25878 0.00166 0.00005 0.00502 0.00506 2.26385 A11 2.00115 -0.00092 -0.00003 -0.00308 -0.00312 1.99803 A12 2.02310 -0.00073 -0.00001 -0.00182 -0.00184 2.02126 A13 2.04141 -0.00092 -0.00000 -0.00266 -0.00266 2.03875 A14 2.14696 0.00123 0.00002 0.00350 0.00352 2.15048 A15 2.09480 -0.00031 -0.00001 -0.00083 -0.00084 2.09395 A16 2.10582 0.00053 0.00001 0.00142 0.00143 2.10725 A17 2.07450 -0.00028 0.00000 -0.00118 -0.00118 2.07333 A18 2.10286 -0.00025 -0.00001 -0.00025 -0.00026 2.10260 A19 2.12181 0.00003 0.00001 -0.00063 -0.00062 2.12119 A20 2.10748 -0.00004 -0.00001 0.00038 0.00036 2.10784 A21 2.05389 0.00001 0.00000 0.00025 0.00025 2.05414 A22 2.01641 -0.00009 -0.00002 0.00093 0.00090 2.01731 A23 1.94973 0.00003 -0.00010 0.00219 0.00209 1.95182 A24 1.87125 -0.00012 0.00012 -0.00290 -0.00278 1.86847 A25 1.94726 0.00025 -0.00011 0.00381 0.00369 1.95094 A26 1.86833 0.00014 0.00013 -0.00116 -0.00103 1.86730 A27 1.79310 -0.00023 0.00001 -0.00406 -0.00405 1.78905 A28 2.14436 -0.00011 0.00001 -0.00072 -0.00073 2.14363 A29 2.04542 -0.00002 -0.00000 -0.00031 -0.00032 2.04510 A30 2.09338 0.00013 -0.00000 0.00108 0.00107 2.09445 A31 2.08290 -0.00005 0.00000 -0.00006 -0.00007 2.08283 A32 2.08324 -0.00007 -0.00001 -0.00074 -0.00076 2.08249 A33 2.11705 0.00011 0.00001 0.00079 0.00079 2.11784 D1 1.08722 -0.00012 -0.00069 -0.00683 -0.00751 1.07970 D2 -2.05582 0.00003 0.00079 -0.00456 -0.00377 -2.05959 D3 -3.10280 -0.00008 -0.00068 -0.00632 -0.00699 -3.10979 D4 0.03734 0.00007 0.00080 -0.00405 -0.00324 0.03410 D5 -1.00100 -0.00011 -0.00069 -0.00662 -0.00731 -1.00831 D6 2.13915 0.00004 0.00079 -0.00436 -0.00356 2.13558 D7 -3.12141 -0.00007 0.00078 -0.00750 -0.00672 -3.12813 D8 0.00051 0.00011 0.00090 0.00096 0.00186 0.00236 D9 0.02153 -0.00021 -0.00060 -0.00961 -0.01022 0.01131 D10 -3.13974 -0.00002 -0.00048 -0.00116 -0.00165 -3.14138 D11 3.13287 0.00002 0.00018 -0.00024 -0.00006 3.13281 D12 -0.01487 0.00010 0.00018 0.00319 0.00337 -0.01150 D13 0.01116 -0.00016 0.00006 -0.00877 -0.00872 0.00244 D14 -3.13658 -0.00008 0.00006 -0.00534 -0.00528 3.14132 D15 3.12359 -0.00002 -0.00009 0.00149 0.00140 3.12499 D16 -0.01599 0.00009 -0.00004 0.00432 0.00428 -0.01172 D17 -0.01205 -0.00010 -0.00008 -0.00185 -0.00193 -0.01398 D18 3.13155 0.00001 -0.00003 0.00098 0.00094 3.13250 D19 -3.12405 0.00003 -0.00006 0.00344 0.00338 -3.12067 D20 0.01689 -0.00010 -0.00002 -0.00389 -0.00391 0.01298 D21 0.01122 0.00011 -0.00006 0.00697 0.00691 0.01813 D22 -3.13103 -0.00002 -0.00002 -0.00036 -0.00038 -3.13141 D23 -0.00503 0.00010 0.00013 0.00130 0.00142 -0.00361 D24 3.13861 0.00014 0.00010 0.00378 0.00388 -3.14070 D25 3.13452 -0.00001 0.00008 -0.00158 -0.00150 3.13302 D26 -0.00502 0.00003 0.00005 0.00090 0.00095 -0.00407 D27 0.02130 -0.00010 -0.00004 -0.00524 -0.00528 0.01602 D28 2.27200 0.00019 -0.00031 0.00308 0.00277 2.27478 D29 -2.05943 -0.00013 -0.00028 -0.00225 -0.00253 -2.06196 D30 -3.12228 -0.00014 -0.00001 -0.00765 -0.00766 -3.12995 D31 -0.87158 0.00015 -0.00028 0.00067 0.00039 -0.87119 D32 1.08017 -0.00017 -0.00025 -0.00466 -0.00491 1.07526 D33 -0.02230 0.00012 -0.00010 0.01066 0.01056 -0.01174 D34 3.12683 0.00005 -0.00002 0.00202 0.00200 3.12883 D35 -2.27421 -0.00007 0.00016 0.00314 0.00329 -2.27092 D36 0.87491 -0.00014 0.00024 -0.00551 -0.00527 0.86964 D37 2.06004 0.00001 0.00013 0.00672 0.00685 2.06689 D38 -1.07403 -0.00007 0.00022 -0.00193 -0.00171 -1.07574 D39 0.00659 -0.00013 0.00015 -0.01162 -0.01147 -0.00487 D40 -3.13433 0.00000 0.00011 -0.00414 -0.00402 -3.13836 D41 3.14046 -0.00006 0.00007 -0.00275 -0.00268 3.13778 D42 -0.00047 0.00008 0.00003 0.00473 0.00476 0.00430 Item Value Threshold Converged? Maximum Force 0.001661 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.026284 0.001800 NO RMS Displacement 0.008599 0.001200 NO Predicted change in Energy=-2.611998D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069191 -0.048544 -0.026892 2 6 0 -0.094115 -0.207258 1.454944 3 7 0 1.076310 0.247140 2.200755 4 6 0 1.301760 0.248952 3.519502 5 6 0 2.576019 0.758369 3.960574 6 6 0 2.877959 0.814214 5.269693 7 6 0 1.925165 0.364977 6.300308 8 6 0 0.644994 -0.161800 5.796763 9 6 0 0.345033 -0.222057 4.481986 10 1 0 -0.600439 -0.609439 4.140013 11 1 0 -0.070007 -0.510761 6.532096 12 1 0 2.391313 -0.317326 7.014683 13 35 0 1.494690 1.962290 7.441438 14 1 0 3.834898 1.197633 5.601757 15 1 0 3.286912 1.100864 3.217421 16 1 0 1.829434 0.605440 1.623492 17 8 0 -1.047196 -0.650225 2.021405 18 1 0 0.906602 -0.654052 -0.385994 19 1 0 -0.845301 -0.373598 -0.515749 20 1 0 0.270809 0.994635 -0.285858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499232 0.000000 3 N 2.462545 1.460345 0.000000 4 C 3.766249 2.533574 1.337880 0.000000 5 C 4.778616 3.786850 2.368004 1.441452 0.000000 6 C 6.057007 4.942564 3.603594 2.422208 1.344648 7 C 6.606746 5.280388 4.188170 2.852189 2.460228 8 C 5.853147 4.404514 3.644796 2.405406 2.819070 9 C 4.520638 3.058767 2.441091 1.436508 2.492068 10 H 4.257476 2.761831 2.702949 2.177208 3.463089 11 H 6.576727 5.086273 4.544114 3.396268 3.901906 12 H 7.419451 6.090990 5.022126 3.704603 3.243272 13 Br 7.864569 6.562725 5.530058 4.284196 3.838635 14 H 6.885868 5.882764 4.481077 3.413585 2.114523 15 H 4.711733 4.030986 2.578607 2.181245 1.083950 16 H 2.499983 2.094976 1.014302 2.000094 2.458197 17 O 2.409120 1.193927 2.312295 2.927527 4.344215 18 H 1.094007 2.142454 2.744489 4.027960 4.865648 19 H 1.086710 2.115557 3.384864 4.613100 5.746673 20 H 1.093589 2.146651 2.718608 4.012439 4.837562 6 7 8 9 10 6 C 0.000000 7 C 1.473702 0.000000 8 C 2.493299 1.473055 0.000000 9 C 2.847816 2.479460 1.349906 0.000000 10 H 3.924566 3.463386 2.120449 1.077464 0.000000 11 H 3.469830 2.191199 1.083381 2.111530 2.452174 12 H 2.135929 1.092320 2.134748 3.257437 4.159284 13 Br 2.819218 2.009701 2.817570 3.853757 4.680039 14 H 1.083055 2.197355 3.472977 3.930466 5.007436 15 H 2.112162 3.449648 3.902186 3.464664 4.346011 16 H 3.799707 4.683972 4.405422 3.325536 3.703119 17 O 5.301208 5.307973 4.165981 2.859386 2.165584 18 H 6.166753 6.839775 6.207836 4.919269 4.770524 19 H 6.981755 7.394566 6.489503 5.139768 4.668158 20 H 6.139539 6.819894 6.202873 4.921198 4.787532 11 12 13 14 15 11 H 0.000000 12 H 2.515632 0.000000 13 Br 3.064500 2.486504 0.000000 14 H 4.362616 2.524954 3.073386 0.000000 15 H 4.985309 4.151211 4.668665 2.448409 0.000000 16 H 5.380351 5.498376 5.983444 4.494349 2.215919 17 O 4.617433 6.071819 6.531706 6.329956 4.825066 18 H 6.988152 7.555644 8.274043 6.917861 4.661567 19 H 7.091687 8.196721 8.616772 7.861101 5.760710 20 H 6.990485 7.714641 7.883232 6.885343 4.623973 16 17 18 19 20 16 H 0.000000 17 O 3.163863 0.000000 18 H 2.544792 3.100469 0.000000 19 H 3.562173 2.560163 1.778948 0.000000 20 H 2.495276 3.125087 1.769867 1.780622 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.859978 0.324497 -0.601432 2 6 0 3.570064 -0.327371 -0.202828 3 7 0 2.467840 0.625062 -0.099972 4 6 0 1.190130 0.420284 0.239799 5 6 0 0.329947 1.576730 0.262225 6 6 0 -0.972639 1.458398 0.574230 7 6 0 -1.571753 0.151796 0.899268 8 6 0 -0.647225 -0.994806 0.878257 9 6 0 0.661402 -0.873971 0.569806 10 1 0 1.315980 -1.729738 0.558867 11 1 0 -1.058107 -1.966319 1.125347 12 1 0 -2.150136 0.189178 1.825140 13 35 0 -2.985609 -0.208533 -0.482784 14 1 0 -1.619631 2.326814 0.590445 15 1 0 0.750921 2.545332 0.018218 16 1 0 2.720299 1.584452 -0.311265 17 8 0 3.399762 -1.487644 0.021285 18 1 0 5.166475 1.056910 0.151218 19 1 0 5.625507 -0.441662 -0.690344 20 1 0 4.752611 0.846066 -1.556614 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4260902 0.3098884 0.2937008 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 816.2342902632 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 377 RedAO= T EigKep= 1.54D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147290/Gau-2840991.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999993 -0.003808 -0.000017 -0.000166 Ang= -0.44 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3014.26071006 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021341 -0.000082538 -0.000104864 2 6 0.000519910 0.000425817 0.000250655 3 7 -0.000433433 -0.000532959 -0.000436987 4 6 0.000160249 0.000096176 0.000348800 5 6 -0.000053983 -0.000091712 0.000127388 6 6 0.000219631 0.000117807 -0.000134348 7 6 0.000113131 -0.000144859 -0.000250981 8 6 -0.000144245 -0.000603049 -0.000364251 9 6 0.000046246 0.000269363 0.000062613 10 1 -0.000150572 0.000014878 -0.000075882 11 1 -0.000013544 0.000013334 -0.000110411 12 1 -0.000079471 0.000067270 0.000044546 13 35 -0.000076458 0.000407363 0.000330177 14 1 -0.000038520 -0.000022466 -0.000076896 15 1 0.000065140 0.000033775 0.000034569 16 1 -0.000055136 0.000037915 0.000010117 17 8 -0.000097620 -0.000095404 0.000355296 18 1 -0.000005170 0.000061787 -0.000027439 19 1 0.000076220 0.000029651 0.000042771 20 1 -0.000031034 -0.000002150 -0.000024874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603049 RMS 0.000210788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000792577 RMS 0.000191375 Search for a local minimum. Step number 11 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 8 7 9 10 11 DE= -1.95D-05 DEPred=-2.61D-05 R= 7.46D-01 TightC=F SS= 1.41D+00 RLast= 3.52D-02 DXNew= 1.2622D+00 1.0562D-01 Trust test= 7.46D-01 RLast= 3.52D-02 DXMaxT set to 7.51D-01 ITU= 1 1 1 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00379 0.00538 0.00986 0.01413 0.01503 Eigenvalues --- 0.01657 0.01752 0.01793 0.01985 0.02547 Eigenvalues --- 0.02682 0.02807 0.03624 0.03662 0.06360 Eigenvalues --- 0.07233 0.07429 0.11568 0.15008 0.15968 Eigenvalues --- 0.15997 0.16000 0.16003 0.16026 0.16082 Eigenvalues --- 0.16501 0.16665 0.19124 0.22046 0.22207 Eigenvalues --- 0.23142 0.23575 0.24654 0.25110 0.28122 Eigenvalues --- 0.30598 0.30795 0.31973 0.32168 0.32198 Eigenvalues --- 0.32311 0.33188 0.33231 0.33249 0.34623 Eigenvalues --- 0.37849 0.40455 0.44508 0.47487 0.50617 Eigenvalues --- 0.54345 0.56659 0.66575 0.99912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-1.54081045D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90329 0.25438 -0.15767 Iteration 1 RMS(Cart)= 0.00699855 RMS(Int)= 0.00002532 Iteration 2 RMS(Cart)= 0.00003368 RMS(Int)= 0.00001167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83314 0.00012 0.00002 0.00025 0.00027 2.83341 R2 2.06737 -0.00003 -0.00002 -0.00010 -0.00012 2.06726 R3 2.05358 -0.00009 0.00006 -0.00037 -0.00031 2.05327 R4 2.06658 -0.00000 0.00004 -0.00005 -0.00001 2.06657 R5 2.75965 -0.00071 0.00002 -0.00173 -0.00170 2.75795 R6 2.25620 0.00028 -0.00002 0.00045 0.00042 2.25662 R7 2.52823 -0.00006 -0.00013 0.00116 0.00103 2.52926 R8 1.91675 -0.00003 -0.00000 -0.00013 -0.00013 1.91662 R9 2.72395 -0.00001 0.00001 -0.00012 -0.00011 2.72384 R10 2.71461 -0.00026 -0.00012 -0.00071 -0.00084 2.71377 R11 2.54102 -0.00013 -0.00002 -0.00004 -0.00006 2.54096 R12 2.04837 0.00003 0.00000 0.00002 0.00002 2.04839 R13 2.78489 0.00021 0.00007 0.00018 0.00025 2.78514 R14 2.04668 -0.00007 0.00004 -0.00025 -0.00022 2.04646 R15 2.78367 0.00030 -0.00008 0.00080 0.00072 2.78439 R16 2.06419 -0.00005 -0.00013 -0.00005 -0.00018 2.06400 R17 3.79778 0.00053 0.00048 0.00265 0.00313 3.80092 R18 2.55095 -0.00043 -0.00031 -0.00038 -0.00069 2.55026 R19 2.04729 -0.00007 0.00002 -0.00024 -0.00021 2.04708 R20 2.03611 0.00015 0.00007 -0.00009 -0.00002 2.03609 A1 1.92754 0.00007 -0.00025 0.00077 0.00052 1.92806 A2 1.89790 -0.00002 0.00005 -0.00012 -0.00007 1.89783 A3 1.93384 0.00002 0.00018 -0.00032 -0.00014 1.93370 A4 1.90809 -0.00001 0.00000 0.00009 0.00010 1.90818 A5 1.88506 -0.00004 0.00006 -0.00020 -0.00014 1.88492 A6 1.91129 -0.00002 -0.00004 -0.00023 -0.00027 1.91102 A7 1.96551 0.00023 0.00021 0.00032 0.00047 1.96597 A8 2.20828 0.00017 0.00027 -0.00060 -0.00039 2.20790 A9 2.10939 -0.00040 -0.00027 0.00026 -0.00008 2.10932 A10 2.26385 -0.00069 -0.00077 0.00022 -0.00055 2.26329 A11 1.99803 0.00033 0.00050 0.00010 0.00060 1.99863 A12 2.02126 0.00036 0.00025 -0.00025 -0.00001 2.02126 A13 2.03875 0.00055 0.00029 -0.00001 0.00028 2.03903 A14 2.15048 -0.00079 -0.00045 -0.00037 -0.00082 2.14966 A15 2.09395 0.00024 0.00016 0.00038 0.00054 2.09449 A16 2.10725 -0.00009 -0.00018 0.00015 -0.00003 2.10722 A17 2.07333 0.00012 0.00011 0.00031 0.00042 2.07374 A18 2.10260 -0.00003 0.00007 -0.00048 -0.00041 2.10220 A19 2.12119 -0.00011 -0.00000 -0.00057 -0.00058 2.12061 A20 2.10784 -0.00000 0.00005 0.00010 0.00016 2.10800 A21 2.05414 0.00012 -0.00005 0.00047 0.00042 2.05456 A22 2.01731 0.00002 0.00001 0.00024 0.00024 2.01755 A23 1.95182 0.00002 0.00040 0.00033 0.00072 1.95254 A24 1.86847 0.00001 -0.00048 -0.00035 -0.00083 1.86764 A25 1.95094 -0.00005 0.00033 -0.00007 0.00026 1.95120 A26 1.86730 0.00006 -0.00066 0.00053 -0.00012 1.86718 A27 1.78905 -0.00006 0.00033 -0.00082 -0.00049 1.78856 A28 2.14363 -0.00005 0.00003 -0.00029 -0.00028 2.14335 A29 2.04510 0.00011 0.00005 0.00055 0.00060 2.04570 A30 2.09445 -0.00007 -0.00007 -0.00025 -0.00033 2.09412 A31 2.08283 -0.00000 -0.00002 0.00001 -0.00002 2.08281 A32 2.08249 -0.00003 0.00013 0.00035 0.00048 2.08297 A33 2.11784 0.00004 -0.00011 -0.00035 -0.00046 2.11738 D1 1.07970 -0.00004 0.00488 -0.00859 -0.00371 1.07599 D2 -2.05959 -0.00002 -0.00442 -0.00127 -0.00569 -2.06528 D3 -3.10979 -0.00001 0.00476 -0.00808 -0.00332 -3.11311 D4 0.03410 0.00001 -0.00454 -0.00076 -0.00530 0.02880 D5 -1.00831 -0.00005 0.00485 -0.00864 -0.00378 -1.01209 D6 2.13558 -0.00003 -0.00445 -0.00132 -0.00577 2.12982 D7 -3.12813 -0.00008 -0.00406 -0.00295 -0.00701 -3.13514 D8 0.00236 0.00002 -0.00561 0.00490 -0.00072 0.00165 D9 0.01131 -0.00010 0.00464 -0.00980 -0.00516 0.00615 D10 -3.14138 0.00000 0.00308 -0.00195 0.00114 -3.14025 D11 3.13281 0.00008 -0.00109 0.00872 0.00763 3.14044 D12 -0.01150 0.00006 -0.00140 0.00883 0.00743 -0.00407 D13 0.00244 -0.00003 0.00048 0.00078 0.00127 0.00371 D14 3.14132 -0.00004 0.00017 0.00089 0.00106 -3.14081 D15 3.12499 -0.00006 0.00038 -0.00377 -0.00339 3.12160 D16 -0.01172 -0.00002 -0.00019 0.00004 -0.00015 -0.01187 D17 -0.01398 -0.00004 0.00068 -0.00387 -0.00319 -0.01717 D18 3.13250 0.00000 0.00011 -0.00006 0.00005 3.13255 D19 -3.12067 -0.00002 0.00002 -0.00163 -0.00161 -3.12227 D20 0.01298 -0.00000 0.00049 -0.00090 -0.00041 0.01257 D21 0.01813 -0.00004 -0.00030 -0.00152 -0.00182 0.01631 D22 -3.13141 -0.00002 0.00017 -0.00080 -0.00063 -3.13203 D23 -0.00361 0.00003 -0.00092 0.00195 0.00103 -0.00258 D24 -3.14070 0.00002 -0.00098 0.00365 0.00268 -3.13802 D25 3.13302 -0.00001 -0.00034 -0.00192 -0.00226 3.13076 D26 -0.00407 -0.00002 -0.00040 -0.00022 -0.00061 -0.00468 D27 0.01602 0.00004 0.00076 0.00469 0.00546 0.02147 D28 2.27478 0.00000 0.00161 0.00512 0.00674 2.28151 D29 -2.06196 -0.00005 0.00194 0.00412 0.00606 -2.05590 D30 -3.12995 0.00005 0.00082 0.00304 0.00385 -3.12609 D31 -0.87119 0.00001 0.00167 0.00347 0.00514 -0.86605 D32 1.07526 -0.00004 0.00199 0.00247 0.00446 1.07972 D33 -0.01174 -0.00013 -0.00039 -0.01030 -0.01069 -0.02242 D34 3.12883 -0.00002 -0.00006 -0.00509 -0.00515 3.12367 D35 -2.27092 -0.00012 -0.00127 -0.01092 -0.01219 -2.28312 D36 0.86964 -0.00001 -0.00094 -0.00572 -0.00666 0.86298 D37 2.06689 -0.00006 -0.00147 -0.01021 -0.01168 2.05521 D38 -1.07574 0.00005 -0.00114 -0.00501 -0.00614 -1.08188 D39 -0.00487 0.00013 0.00019 0.00876 0.00895 0.00407 D40 -3.13836 0.00011 -0.00029 0.00802 0.00772 -3.13063 D41 3.13778 0.00001 -0.00015 0.00341 0.00326 3.14104 D42 0.00430 -0.00001 -0.00063 0.00267 0.00204 0.00633 Item Value Threshold Converged? Maximum Force 0.000793 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.024992 0.001800 NO RMS Displacement 0.007001 0.001200 NO Predicted change in Energy=-7.645726D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066437 -0.043860 -0.025643 2 6 0 -0.093291 -0.206534 1.456300 3 7 0 1.079984 0.240548 2.200289 4 6 0 1.305215 0.243490 3.519625 5 6 0 2.579224 0.753171 3.960926 6 6 0 2.878971 0.813586 5.270316 7 6 0 1.923769 0.367795 6.300387 8 6 0 0.647078 -0.167360 5.795721 9 6 0 0.347701 -0.226557 4.481138 10 1 0 -0.597824 -0.613606 4.138972 11 1 0 -0.067656 -0.518563 6.530078 12 1 0 2.389259 -0.306871 7.022258 13 35 0 1.482740 1.973742 7.428213 14 1 0 3.834643 1.199443 5.602829 15 1 0 3.290851 1.095058 3.218179 16 1 0 1.833652 0.597252 1.622866 17 8 0 -1.047612 -0.645931 2.023927 18 1 0 0.902673 -0.648378 -0.388933 19 1 0 -0.849366 -0.366981 -0.512959 20 1 0 0.267585 1.000010 -0.282153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499377 0.000000 3 N 2.462304 1.459444 0.000000 4 C 3.766440 2.532914 1.338426 0.000000 5 C 4.779340 3.786360 2.368617 1.441395 0.000000 6 C 6.057453 4.941832 3.604135 2.422114 1.344619 7 C 6.605891 5.278595 4.187955 2.851438 2.459922 8 C 5.851553 4.402301 3.644300 2.404694 2.819049 9 C 4.519243 3.056880 2.440635 1.436065 2.492024 10 H 4.255569 2.759889 2.702427 2.177099 3.463151 11 H 6.574253 5.083428 4.543171 3.395339 3.901772 12 H 7.425468 6.095327 5.026455 3.707625 3.245232 13 Br 7.850898 6.549902 5.522442 4.278124 3.835903 14 H 6.886572 5.882103 4.481618 3.413443 2.114493 15 H 4.713423 4.031225 2.579577 2.181465 1.083962 16 H 2.500331 2.094499 1.014234 2.000522 2.459007 17 O 2.409218 1.194152 2.311626 2.926428 4.343201 18 H 1.093944 2.142908 2.743301 4.029180 4.867898 19 H 1.086544 2.115508 3.384257 4.612659 5.746792 20 H 1.093583 2.146672 2.720165 4.012794 4.838215 6 7 8 9 10 6 C 0.000000 7 C 1.473835 0.000000 8 C 2.493923 1.473438 0.000000 9 C 2.848162 2.479297 1.349540 0.000000 10 H 3.924910 3.463134 2.119843 1.077452 0.000000 11 H 3.470480 2.191840 1.083268 2.110911 2.451020 12 H 2.136479 1.092223 2.135194 3.260629 4.162942 13 Br 2.819919 2.011359 2.819163 3.849010 4.673567 14 H 1.082941 2.197651 3.473605 3.930704 5.007673 15 H 2.111904 3.449324 3.902173 3.464659 4.346169 16 H 3.800445 4.684013 4.405146 3.325121 3.702572 17 O 5.299744 5.305173 4.162624 2.856687 2.162584 18 H 6.170104 6.842678 6.208594 4.919707 4.770180 19 H 6.981439 7.392690 6.486804 5.137479 4.665250 20 H 6.138730 6.817073 6.200590 4.919332 4.785294 11 12 13 14 15 11 H 0.000000 12 H 2.514654 0.000000 13 Br 3.069521 2.487524 0.000000 14 H 4.363402 2.524460 3.076201 0.000000 15 H 4.985180 4.153226 4.665377 2.448093 0.000000 16 H 5.379661 5.502688 5.976615 4.495187 2.217265 17 O 4.613235 6.075390 6.517030 6.328536 4.824888 18 H 6.987925 7.566525 8.265577 6.921856 4.664141 19 H 7.087906 8.201938 8.601158 7.861074 5.761974 20 H 6.987485 7.717763 7.866035 6.884525 4.626175 16 17 18 19 20 16 H 0.000000 17 O 3.163548 0.000000 18 H 2.542764 3.102501 0.000000 19 H 3.562313 2.559864 1.778822 0.000000 20 H 2.498775 3.123599 1.769724 1.780313 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.853486 0.317946 -0.613195 2 6 0 3.564242 -0.328729 -0.203570 3 7 0 2.465794 0.626235 -0.096643 4 6 0 1.187837 0.423882 0.245797 5 6 0 0.328017 1.580614 0.263097 6 6 0 -0.975056 1.463672 0.573461 7 6 0 -1.574063 0.157998 0.902998 8 6 0 -0.647489 -0.987611 0.895270 9 6 0 0.659960 -0.868422 0.582811 10 1 0 1.314207 -1.724461 0.575060 11 1 0 -1.056854 -1.957503 1.150614 12 1 0 -2.159604 0.199788 1.824055 13 35 0 -2.978445 -0.212952 -0.488285 14 1 0 -1.622425 2.331758 0.583475 15 1 0 0.748591 2.548022 0.013672 16 1 0 2.718768 1.584460 -0.312237 17 8 0 3.392018 -1.488280 0.023979 18 1 0 5.165684 1.054914 0.132542 19 1 0 5.616801 -0.450292 -0.701158 20 1 0 4.742120 0.833130 -1.571374 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4078618 0.3107177 0.2946338 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 816.4389684031 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 377 RedAO= T EigKep= 1.52D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147290/Gau-2840991.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002357 0.000145 -0.000035 Ang= 0.27 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3014.26071731 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065701 -0.000139860 -0.000028307 2 6 0.000154349 0.000402705 0.000150982 3 7 -0.000159604 -0.000356179 0.000113646 4 6 0.000106361 0.000225249 -0.000241424 5 6 -0.000020898 -0.000026006 0.000024913 6 6 -0.000093281 0.000132792 -0.000027546 7 6 0.000168984 -0.000444037 -0.000112570 8 6 -0.000035181 0.000144046 0.000047033 9 6 -0.000080167 0.000001536 -0.000026783 10 1 -0.000050220 -0.000121301 -0.000129559 11 1 -0.000021112 0.000037636 0.000005155 12 1 -0.000038978 0.000123723 0.000052129 13 35 -0.000039022 0.000055115 0.000103394 14 1 0.000011286 0.000010880 -0.000032708 15 1 0.000052300 -0.000053903 -0.000007435 16 1 -0.000017483 0.000047065 -0.000030934 17 8 0.000020929 -0.000095704 0.000165860 18 1 0.000019993 0.000040569 -0.000030267 19 1 -0.000017364 -0.000005000 -0.000001534 20 1 -0.000026592 0.000020674 0.000005954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444037 RMS 0.000125192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000417513 RMS 0.000104148 Search for a local minimum. Step number 12 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 9 10 11 12 DE= -7.26D-06 DEPred=-7.65D-06 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 3.50D-02 DXNew= 1.2622D+00 1.0504D-01 Trust test= 9.49D-01 RLast= 3.50D-02 DXMaxT set to 7.51D-01 ITU= 1 1 1 1 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00366 0.00574 0.01007 0.01352 0.01570 Eigenvalues --- 0.01653 0.01753 0.01774 0.02112 0.02551 Eigenvalues --- 0.02684 0.02859 0.03525 0.03843 0.06324 Eigenvalues --- 0.07231 0.07418 0.11576 0.15136 0.15978 Eigenvalues --- 0.15993 0.16000 0.16002 0.16018 0.16095 Eigenvalues --- 0.16451 0.16912 0.19095 0.22060 0.22341 Eigenvalues --- 0.23124 0.23581 0.24511 0.25079 0.28615 Eigenvalues --- 0.30615 0.30862 0.32020 0.32188 0.32197 Eigenvalues --- 0.32373 0.33188 0.33238 0.33272 0.34640 Eigenvalues --- 0.37783 0.40817 0.44515 0.47629 0.50883 Eigenvalues --- 0.54381 0.57052 0.64587 0.99692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-5.83214094D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24240 0.16291 -0.37917 -0.02614 Iteration 1 RMS(Cart)= 0.00296424 RMS(Int)= 0.00000659 Iteration 2 RMS(Cart)= 0.00000853 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83341 0.00005 0.00005 0.00008 0.00013 2.83354 R2 2.06726 0.00000 -0.00007 0.00002 -0.00005 2.06721 R3 2.05327 0.00002 -0.00026 0.00024 -0.00002 2.05325 R4 2.06657 0.00001 -0.00000 0.00006 0.00006 2.06663 R5 2.75795 -0.00038 -0.00067 -0.00066 -0.00133 2.75662 R6 2.25662 0.00010 0.00016 0.00012 0.00028 2.25690 R7 2.52926 -0.00035 0.00054 -0.00067 -0.00013 2.52913 R8 1.91662 0.00002 -0.00006 0.00008 0.00002 1.91664 R9 2.72384 -0.00006 -0.00018 -0.00005 -0.00023 2.72361 R10 2.71377 0.00000 -0.00045 0.00010 -0.00035 2.71342 R11 2.54096 -0.00001 0.00022 -0.00015 0.00007 2.54103 R12 2.04839 0.00002 -0.00006 0.00010 0.00004 2.04843 R13 2.78514 0.00008 -0.00062 0.00052 -0.00009 2.78505 R14 2.04646 0.00000 -0.00018 0.00011 -0.00007 2.04639 R15 2.78439 0.00002 -0.00007 -0.00025 -0.00032 2.78407 R16 2.06400 -0.00006 -0.00009 -0.00024 -0.00034 2.06367 R17 3.80092 0.00011 0.00220 0.00026 0.00246 3.80338 R18 2.55026 0.00004 0.00139 -0.00102 0.00037 2.55063 R19 2.04708 0.00001 -0.00012 0.00007 -0.00005 2.04703 R20 2.03609 0.00013 -0.00018 0.00039 0.00020 2.03629 A1 1.92806 0.00007 0.00034 0.00025 0.00058 1.92864 A2 1.89783 -0.00002 -0.00014 0.00000 -0.00014 1.89769 A3 1.93370 -0.00003 -0.00012 -0.00026 -0.00037 1.93333 A4 1.90818 -0.00000 0.00014 0.00014 0.00028 1.90846 A5 1.88492 -0.00002 -0.00017 0.00004 -0.00013 1.88479 A6 1.91102 -0.00000 -0.00006 -0.00017 -0.00023 1.91079 A7 1.96597 0.00013 -0.00012 0.00051 0.00038 1.96635 A8 2.20790 0.00009 -0.00056 0.00032 -0.00025 2.20764 A9 2.10932 -0.00023 0.00072 -0.00083 -0.00013 2.10919 A10 2.26329 -0.00039 0.00187 -0.00239 -0.00053 2.26276 A11 1.99863 0.00017 -0.00109 0.00130 0.00020 1.99883 A12 2.02126 0.00022 -0.00074 0.00109 0.00034 2.02159 A13 2.03903 0.00033 -0.00101 0.00141 0.00040 2.03943 A14 2.14966 -0.00042 0.00121 -0.00193 -0.00072 2.14894 A15 2.09449 0.00009 -0.00020 0.00052 0.00032 2.09481 A16 2.10722 -0.00006 0.00056 -0.00069 -0.00012 2.10709 A17 2.07374 0.00005 -0.00038 0.00052 0.00014 2.07388 A18 2.10220 0.00002 -0.00020 0.00018 -0.00002 2.10218 A19 2.12061 0.00004 -0.00040 0.00020 -0.00021 2.12040 A20 2.10800 -0.00005 0.00020 -0.00029 -0.00009 2.10791 A21 2.05456 0.00002 0.00020 0.00011 0.00031 2.05487 A22 2.01755 -0.00001 0.00044 -0.00000 0.00044 2.01799 A23 1.95254 0.00004 0.00112 0.00043 0.00154 1.95408 A24 1.86764 0.00004 -0.00145 0.00038 -0.00108 1.86656 A25 1.95120 0.00004 0.00167 -0.00028 0.00138 1.95258 A26 1.86718 -0.00005 -0.00057 -0.00047 -0.00104 1.86613 A27 1.78856 -0.00007 -0.00177 -0.00008 -0.00185 1.78671 A28 2.14335 -0.00002 -0.00037 0.00004 -0.00032 2.14303 A29 2.04570 0.00001 0.00002 0.00010 0.00011 2.04582 A30 2.09412 0.00001 0.00036 -0.00015 0.00021 2.09433 A31 2.08281 -0.00003 -0.00004 -0.00003 -0.00006 2.08275 A32 2.08297 -0.00007 -0.00018 -0.00015 -0.00033 2.08264 A33 2.11738 0.00011 0.00021 0.00020 0.00041 2.11779 D1 1.07599 -0.00007 -0.00326 -0.00355 -0.00680 1.06919 D2 -2.06528 0.00001 -0.00370 -0.00226 -0.00596 -2.07124 D3 -3.11311 -0.00004 -0.00296 -0.00322 -0.00619 -3.11930 D4 0.02880 0.00004 -0.00340 -0.00194 -0.00534 0.02346 D5 -1.01209 -0.00007 -0.00319 -0.00359 -0.00678 -1.01888 D6 2.12982 0.00001 -0.00364 -0.00230 -0.00594 2.12388 D7 -3.13514 -0.00001 -0.00520 -0.00003 -0.00523 -3.14037 D8 0.00165 0.00004 -0.00032 0.00072 0.00040 0.00205 D9 0.00615 -0.00008 -0.00479 -0.00124 -0.00602 0.00013 D10 -3.14025 -0.00003 0.00009 -0.00048 -0.00039 -3.14064 D11 3.14044 0.00001 0.00165 0.00230 0.00395 -3.13879 D12 -0.00407 0.00002 0.00299 0.00176 0.00475 0.00068 D13 0.00371 -0.00004 -0.00329 0.00154 -0.00174 0.00196 D14 -3.14081 -0.00003 -0.00194 0.00100 -0.00094 3.14144 D15 3.12160 0.00001 -0.00017 0.00023 0.00006 3.12166 D16 -0.01187 -0.00001 0.00173 -0.00149 0.00024 -0.01163 D17 -0.01717 -0.00001 -0.00147 0.00076 -0.00071 -0.01788 D18 3.13255 -0.00003 0.00043 -0.00097 -0.00054 3.13201 D19 -3.12227 -0.00001 0.00104 -0.00143 -0.00040 -3.12267 D20 0.01257 0.00002 -0.00167 0.00337 0.00170 0.01427 D21 0.01631 0.00000 0.00242 -0.00199 0.00043 0.01674 D22 -3.13203 0.00004 -0.00028 0.00282 0.00253 -3.12950 D23 -0.00258 0.00004 0.00069 0.00128 0.00198 -0.00060 D24 -3.13802 0.00001 0.00212 -0.00242 -0.00030 -3.13832 D25 3.13076 0.00006 -0.00124 0.00304 0.00180 3.13256 D26 -0.00468 0.00003 0.00019 -0.00066 -0.00047 -0.00516 D27 0.02147 -0.00007 -0.00078 -0.00202 -0.00280 0.01867 D28 2.28151 0.00003 0.00307 -0.00202 0.00105 2.28257 D29 -2.05590 -0.00002 0.00072 -0.00170 -0.00098 -2.05688 D30 -3.12609 -0.00004 -0.00216 0.00157 -0.00059 -3.12668 D31 -0.86605 0.00006 0.00169 0.00157 0.00326 -0.86279 D32 1.07972 0.00001 -0.00066 0.00189 0.00123 1.08095 D33 -0.02242 0.00006 0.00179 0.00076 0.00256 -0.01986 D34 3.12367 0.00004 -0.00042 0.00236 0.00195 3.12562 D35 -2.28312 -0.00003 -0.00178 0.00041 -0.00137 -2.28449 D36 0.86298 -0.00005 -0.00399 0.00201 -0.00198 0.86100 D37 2.05521 0.00006 -0.00019 0.00090 0.00072 2.05592 D38 -1.08188 0.00004 -0.00240 0.00250 0.00010 -1.08178 D39 0.00407 -0.00003 -0.00263 0.00118 -0.00145 0.00262 D40 -3.13063 -0.00007 0.00013 -0.00372 -0.00359 -3.13423 D41 3.14104 -0.00001 -0.00036 -0.00046 -0.00082 3.14022 D42 0.00633 -0.00004 0.00240 -0.00536 -0.00297 0.00337 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.013219 0.001800 NO RMS Displacement 0.002964 0.001200 NO Predicted change in Energy=-2.904786D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065032 -0.042113 -0.024840 2 6 0 -0.092242 -0.206771 1.457214 3 7 0 1.082314 0.236921 2.199830 4 6 0 1.306768 0.241983 3.519221 5 6 0 2.580500 0.751674 3.960911 6 6 0 2.878921 0.813817 5.270559 7 6 0 1.923221 0.367598 6.299912 8 6 0 0.646355 -0.166484 5.795046 9 6 0 0.348318 -0.227052 4.480020 10 1 0 -0.596035 -0.616249 4.136718 11 1 0 -0.069291 -0.516175 6.529200 12 1 0 2.387586 -0.304926 7.024233 13 35 0 1.481057 1.975772 7.426440 14 1 0 3.834533 1.199444 5.603398 15 1 0 3.293025 1.092325 3.218423 16 1 0 1.835687 0.593711 1.622059 17 8 0 -1.046177 -0.646307 2.025691 18 1 0 0.903803 -0.641860 -0.390112 19 1 0 -0.849932 -0.368949 -0.511230 20 1 0 0.260590 1.003095 -0.280357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499444 0.000000 3 N 2.462089 1.458740 0.000000 4 C 3.766031 2.531893 1.338356 0.000000 5 C 4.779528 3.785586 2.368741 1.441272 0.000000 6 C 6.057379 4.940750 3.604162 2.421950 1.344654 7 C 6.604787 5.276714 4.187466 2.850970 2.459767 8 C 5.850170 4.400447 3.643950 2.404656 2.819217 9 C 4.517546 3.054809 2.439936 1.435881 2.491990 10 H 4.252671 2.757031 2.701165 2.176816 3.463018 11 H 6.572536 5.081466 4.542774 3.395338 3.901915 12 H 7.426490 6.095152 5.027146 3.708421 3.246161 13 Br 7.848475 6.547550 5.522685 4.278172 3.836285 14 H 6.886774 5.881142 4.481677 3.413227 2.114441 15 H 4.714409 4.031072 2.580018 2.181462 1.083985 16 H 2.500354 2.094005 1.014243 2.000673 2.459660 17 O 2.409256 1.194298 2.311036 2.925071 4.341913 18 H 1.093918 2.143367 2.740789 4.028206 4.866687 19 H 1.086534 2.115460 3.383859 4.611847 5.746625 20 H 1.093614 2.146490 2.722789 4.013798 4.840821 6 7 8 9 10 6 C 0.000000 7 C 1.473785 0.000000 8 C 2.494079 1.473268 0.000000 9 C 2.848212 2.479099 1.349736 0.000000 10 H 3.925049 3.463238 2.120348 1.077559 0.000000 11 H 3.470593 2.191742 1.083243 2.111191 2.451825 12 H 2.137375 1.092046 2.135872 3.261548 4.163731 13 Br 2.819926 2.012660 2.819119 3.849275 4.674950 14 H 1.082905 2.197774 3.473754 3.930720 5.007776 15 H 2.111944 3.449226 3.902365 3.464633 4.345950 16 H 3.801097 4.684132 4.405250 3.324735 3.701457 17 O 5.297879 5.302291 4.159680 2.853791 2.158696 18 H 6.169545 6.842122 6.208739 4.919229 4.768895 19 H 6.980857 7.390841 6.484519 5.135028 4.661442 20 H 6.140371 6.816754 6.198972 4.917535 4.781907 11 12 13 14 15 11 H 0.000000 12 H 2.515139 0.000000 13 Br 3.068944 2.486996 0.000000 14 H 4.363519 2.524987 3.076526 0.000000 15 H 4.985347 4.154072 4.665952 2.448021 0.000000 16 H 5.379668 5.504146 5.977181 4.495926 2.218294 17 O 4.610080 6.073935 6.513854 6.326777 4.824327 18 H 6.988533 7.568860 8.263395 6.921108 4.662329 19 H 7.085107 8.201757 8.598711 7.860836 5.762789 20 H 6.984775 7.719590 7.863228 6.886958 4.630885 16 17 18 19 20 16 H 0.000000 17 O 3.163179 0.000000 18 H 2.538479 3.104600 0.000000 19 H 3.562329 2.559572 1.778970 0.000000 20 H 2.503540 3.121862 1.769646 1.780187 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.851912 0.315381 -0.617185 2 6 0 3.562662 -0.328842 -0.203488 3 7 0 2.466326 0.627192 -0.094086 4 6 0 1.188021 0.425226 0.247006 5 6 0 0.328050 1.581710 0.263138 6 6 0 -0.975320 1.464452 0.572285 7 6 0 -1.573426 0.158954 0.903927 8 6 0 -0.647077 -0.986620 0.896219 9 6 0 0.660733 -0.866962 0.584605 10 1 0 1.316269 -1.722172 0.579819 11 1 0 -1.056475 -1.956535 1.151313 12 1 0 -2.161170 0.200759 1.823369 13 35 0 -2.977653 -0.213793 -0.488913 14 1 0 -1.622801 2.332417 0.581697 15 1 0 0.748530 2.549184 0.013711 16 1 0 2.719685 1.584955 -0.311316 17 8 0 3.389562 -1.488009 0.026112 18 1 0 5.164392 1.057391 0.123377 19 1 0 5.615111 -0.453469 -0.700570 20 1 0 4.740198 0.824166 -1.578772 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4053794 0.3108661 0.2947908 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 816.4821997353 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 377 RedAO= T EigKep= 1.52D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147290/Gau-2840991.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000555 -0.000004 0.000014 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3014.26072022 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043034 -0.000099416 -0.000007592 2 6 0.000004504 0.000127600 0.000041725 3 7 -0.000037770 -0.000089634 0.000068052 4 6 0.000143052 0.000069586 -0.000206439 5 6 -0.000006366 0.000073877 0.000029207 6 6 -0.000029989 -0.000161339 -0.000030706 7 6 0.000003676 0.000132439 0.000047092 8 6 -0.000002547 0.000034515 -0.000132660 9 6 -0.000092463 -0.000124058 0.000239838 10 1 -0.000023300 0.000038610 -0.000023502 11 1 -0.000010840 -0.000020894 0.000002706 12 1 0.000013394 -0.000000274 -0.000017187 13 35 -0.000016829 -0.000037428 0.000011158 14 1 0.000009844 0.000036619 -0.000002698 15 1 0.000022442 -0.000025808 0.000001629 16 1 -0.000002950 0.000023715 -0.000016929 17 8 0.000013966 -0.000027971 0.000014399 18 1 0.000014353 0.000027353 -0.000014853 19 1 -0.000018016 -0.000001725 -0.000013086 20 1 -0.000027193 0.000024232 0.000009846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239838 RMS 0.000068227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167963 RMS 0.000033064 Search for a local minimum. Step number 13 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 9 10 11 12 13 DE= -2.91D-06 DEPred=-2.90D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 1.2622D+00 6.2849D-02 Trust test= 1.00D+00 RLast= 2.09D-02 DXMaxT set to 7.51D-01 ITU= 1 1 1 1 1 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00301 0.00551 0.01106 0.01397 0.01573 Eigenvalues --- 0.01677 0.01767 0.01866 0.02109 0.02571 Eigenvalues --- 0.02693 0.02875 0.03699 0.04097 0.06301 Eigenvalues --- 0.07230 0.07386 0.11602 0.15106 0.15958 Eigenvalues --- 0.15995 0.16000 0.16002 0.16011 0.16091 Eigenvalues --- 0.16359 0.16933 0.19291 0.22055 0.22285 Eigenvalues --- 0.23136 0.23595 0.24373 0.25034 0.28710 Eigenvalues --- 0.30620 0.30911 0.32034 0.32187 0.32193 Eigenvalues --- 0.32405 0.33189 0.33232 0.33294 0.34682 Eigenvalues --- 0.38433 0.40530 0.44535 0.48254 0.50344 Eigenvalues --- 0.54100 0.56827 0.63047 0.99685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 RFO step: Lambda=-1.08286111D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15374 -0.04441 0.01505 -0.13005 0.00567 Iteration 1 RMS(Cart)= 0.00190828 RMS(Int)= 0.00000390 Iteration 2 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83354 0.00002 0.00004 0.00003 0.00007 2.83361 R2 2.06721 0.00000 -0.00003 0.00002 -0.00001 2.06720 R3 2.05325 0.00002 -0.00010 0.00015 0.00006 2.05331 R4 2.06663 0.00002 0.00000 0.00006 0.00006 2.06670 R5 2.75662 -0.00005 -0.00047 0.00020 -0.00026 2.75635 R6 2.25690 0.00001 0.00011 -0.00006 0.00005 2.25694 R7 2.52913 -0.00008 0.00019 -0.00034 -0.00015 2.52897 R8 1.91664 0.00002 -0.00002 0.00006 0.00004 1.91668 R9 2.72361 -0.00000 -0.00009 0.00006 -0.00003 2.72358 R10 2.71342 0.00017 -0.00021 0.00047 0.00026 2.71369 R11 2.54103 -0.00002 0.00007 -0.00010 -0.00002 2.54100 R12 2.04843 0.00001 -0.00001 0.00004 0.00003 2.04846 R13 2.78505 -0.00000 -0.00019 0.00012 -0.00007 2.78498 R14 2.04639 0.00002 -0.00007 0.00012 0.00004 2.04644 R15 2.78407 0.00002 -0.00003 0.00002 -0.00001 2.78406 R16 2.06367 -0.00001 -0.00007 0.00001 -0.00006 2.06360 R17 3.80338 -0.00002 0.00109 -0.00079 0.00030 3.80368 R18 2.55063 -0.00011 0.00045 -0.00066 -0.00020 2.55043 R19 2.04703 0.00002 -0.00005 0.00008 0.00003 2.04706 R20 2.03629 0.00001 -0.00003 0.00008 0.00005 2.03634 A1 1.92864 0.00004 0.00023 0.00008 0.00031 1.92895 A2 1.89769 0.00000 -0.00007 0.00008 0.00002 1.89771 A3 1.93333 -0.00004 -0.00011 -0.00016 -0.00027 1.93306 A4 1.90846 0.00000 0.00009 0.00009 0.00018 1.90864 A5 1.88479 -0.00000 -0.00008 0.00005 -0.00003 1.88477 A6 1.91079 -0.00001 -0.00006 -0.00014 -0.00020 1.91059 A7 1.96635 0.00003 0.00002 0.00008 0.00010 1.96645 A8 2.20764 0.00000 -0.00024 0.00013 -0.00010 2.20754 A9 2.10919 -0.00003 0.00021 -0.00021 0.00000 2.10919 A10 2.26276 -0.00005 0.00050 -0.00051 -0.00002 2.26274 A11 1.99883 0.00001 -0.00030 0.00022 -0.00009 1.99874 A12 2.02159 0.00004 -0.00018 0.00029 0.00011 2.02170 A13 2.03943 0.00009 -0.00024 0.00049 0.00025 2.03968 A14 2.14894 -0.00007 0.00024 -0.00044 -0.00020 2.14874 A15 2.09481 -0.00002 0.00000 -0.00005 -0.00005 2.09476 A16 2.10709 -0.00002 0.00016 -0.00022 -0.00006 2.10703 A17 2.07388 0.00002 -0.00008 0.00017 0.00009 2.07397 A18 2.10218 0.00000 -0.00008 0.00006 -0.00003 2.10215 A19 2.12040 0.00004 -0.00017 0.00027 0.00010 2.12050 A20 2.10791 -0.00003 0.00005 -0.00021 -0.00016 2.10774 A21 2.05487 -0.00001 0.00013 -0.00007 0.00006 2.05493 A22 2.01799 -0.00002 0.00020 -0.00024 -0.00004 2.01794 A23 1.95408 -0.00002 0.00055 -0.00058 -0.00003 1.95405 A24 1.86656 0.00006 -0.00057 0.00094 0.00036 1.86692 A25 1.95258 0.00001 0.00067 -0.00053 0.00014 1.95272 A26 1.86613 -0.00002 -0.00027 0.00020 -0.00008 1.86606 A27 1.78671 -0.00001 -0.00084 0.00046 -0.00038 1.78634 A28 2.14303 0.00003 -0.00017 0.00021 0.00004 2.14307 A29 2.04582 -0.00000 0.00004 -0.00003 0.00001 2.04583 A30 2.09433 -0.00002 0.00013 -0.00018 -0.00006 2.09427 A31 2.08275 -0.00001 -0.00002 0.00002 0.00000 2.08275 A32 2.08264 -0.00002 -0.00009 -0.00012 -0.00022 2.08242 A33 2.11779 0.00003 0.00011 0.00010 0.00021 2.11800 D1 1.06919 -0.00004 -0.00254 -0.00165 -0.00419 1.06500 D2 -2.07124 -0.00001 -0.00183 -0.00159 -0.00342 -2.07466 D3 -3.11930 -0.00001 -0.00233 -0.00144 -0.00377 -3.12307 D4 0.02346 0.00002 -0.00163 -0.00138 -0.00301 0.02045 D5 -1.01888 -0.00004 -0.00251 -0.00167 -0.00418 -1.02306 D6 2.12388 -0.00001 -0.00181 -0.00160 -0.00341 2.12047 D7 -3.14037 0.00000 -0.00224 0.00095 -0.00128 3.14153 D8 0.00205 0.00001 0.00041 -0.00024 0.00017 0.00222 D9 0.00013 -0.00003 -0.00289 0.00089 -0.00200 -0.00187 D10 -3.14064 -0.00002 -0.00025 -0.00030 -0.00055 -3.14119 D11 -3.13879 -0.00002 0.00147 -0.00186 -0.00039 -3.13918 D12 0.00068 -0.00002 0.00200 -0.00239 -0.00039 0.00029 D13 0.00196 -0.00003 -0.00120 -0.00066 -0.00186 0.00011 D14 3.14144 -0.00003 -0.00067 -0.00119 -0.00186 3.13958 D15 3.12166 0.00000 -0.00021 0.00007 -0.00013 3.12153 D16 -0.01163 -0.00002 0.00054 -0.00112 -0.00058 -0.01221 D17 -0.01788 0.00000 -0.00072 0.00059 -0.00013 -0.01801 D18 3.13201 -0.00002 0.00003 -0.00061 -0.00058 3.13143 D19 -3.12267 0.00001 0.00017 0.00022 0.00039 -3.12228 D20 0.01427 -0.00001 -0.00027 -0.00049 -0.00076 0.01351 D21 0.01674 0.00001 0.00071 -0.00033 0.00039 0.01712 D22 -3.12950 -0.00001 0.00027 -0.00104 -0.00077 -3.13027 D23 -0.00060 -0.00002 0.00062 -0.00090 -0.00028 -0.00088 D24 -3.13832 0.00001 0.00075 -0.00031 0.00044 -3.13788 D25 3.13256 0.00000 -0.00014 0.00032 0.00018 3.13274 D26 -0.00516 0.00002 -0.00001 0.00091 0.00089 -0.00426 D27 0.01867 0.00002 -0.00050 0.00091 0.00041 0.01908 D28 2.28257 0.00001 0.00118 -0.00063 0.00054 2.28311 D29 -2.05688 0.00002 0.00014 0.00014 0.00028 -2.05660 D30 -3.12668 0.00000 -0.00063 0.00034 -0.00028 -3.12697 D31 -0.86279 -0.00002 0.00105 -0.00120 -0.00015 -0.86294 D32 1.08095 -0.00000 0.00001 -0.00043 -0.00042 1.08053 D33 -0.01986 -0.00002 0.00052 -0.00067 -0.00015 -0.02002 D34 3.12562 -0.00002 -0.00002 -0.00015 -0.00017 3.12545 D35 -2.28449 0.00002 -0.00110 0.00090 -0.00020 -2.28469 D36 0.86100 0.00001 -0.00164 0.00142 -0.00022 0.86078 D37 2.05592 0.00004 -0.00029 0.00051 0.00022 2.05614 D38 -1.08178 0.00003 -0.00082 0.00102 0.00020 -1.08158 D39 0.00262 0.00000 -0.00064 0.00041 -0.00023 0.00239 D40 -3.13423 0.00002 -0.00018 0.00113 0.00095 -3.13328 D41 3.14022 0.00001 -0.00009 -0.00012 -0.00021 3.14001 D42 0.00337 0.00003 0.00037 0.00060 0.00097 0.00433 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.010057 0.001800 NO RMS Displacement 0.001908 0.001200 NO Predicted change in Energy=-5.363844D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064606 -0.041534 -0.024669 2 6 0 -0.091779 -0.207443 1.457378 3 7 0 1.082769 0.236202 2.199760 4 6 0 1.307264 0.241495 3.519060 5 6 0 2.581170 0.750570 3.960898 6 6 0 2.879242 0.812884 5.270605 7 6 0 1.922972 0.367854 6.299894 8 6 0 0.646004 -0.165825 5.794878 9 6 0 0.348332 -0.226892 4.479903 10 1 0 -0.596423 -0.614960 4.136348 11 1 0 -0.070066 -0.514828 6.528970 12 1 0 2.386770 -0.304343 7.024831 13 35 0 1.481042 1.976649 7.425913 14 1 0 3.834889 1.198458 5.603478 15 1 0 3.294303 1.090235 3.218520 16 1 0 1.835604 0.593993 1.621871 17 8 0 -1.044964 -0.648628 2.025886 18 1 0 0.906071 -0.637127 -0.390527 19 1 0 -0.849042 -0.372073 -0.511100 20 1 0 0.255268 1.004766 -0.279560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499482 0.000000 3 N 2.462088 1.458600 0.000000 4 C 3.765942 2.531679 1.338275 0.000000 5 C 4.779673 3.785506 2.368837 1.441254 0.000000 6 C 6.057403 4.940519 3.604159 2.421881 1.344641 7 C 6.604637 5.276376 4.187407 2.850982 2.459796 8 C 5.849838 4.399996 3.643798 2.404687 2.819242 9 C 4.517304 3.054461 2.439858 1.436021 2.492060 10 H 4.252039 2.756377 2.700840 2.176829 3.463026 11 H 6.572087 5.080944 4.542591 3.395382 3.901957 12 H 7.426774 6.095008 5.027318 3.708599 3.246277 13 Br 7.847964 6.547323 5.522722 4.278371 3.836649 14 H 6.886846 5.880937 4.481673 3.413131 2.114351 15 H 4.714883 4.031270 2.580334 2.181515 1.084000 16 H 2.500284 2.093839 1.014264 2.000682 2.459966 17 O 2.409250 1.194323 2.310932 2.924870 4.341760 18 H 1.093913 2.143615 2.739254 4.027134 4.864829 19 H 1.086565 2.115527 3.383881 4.611758 5.746777 20 H 1.093648 2.146357 2.724423 4.014822 4.843132 6 7 8 9 10 6 C 0.000000 7 C 1.473750 0.000000 8 C 2.494010 1.473263 0.000000 9 C 2.848131 2.479029 1.349628 0.000000 10 H 3.924987 3.463266 2.120394 1.077585 0.000000 11 H 3.470550 2.191758 1.083259 2.111075 2.451880 12 H 2.137296 1.092013 2.135940 3.261578 4.164044 13 Br 2.820402 2.012819 2.819177 3.849364 4.674777 14 H 1.082928 2.197799 3.473743 3.930664 5.007742 15 H 2.111930 3.449238 3.902409 3.464774 4.346015 16 H 3.801362 4.684301 4.405277 3.324783 3.701205 17 O 5.297510 5.301795 4.159060 2.853303 2.157863 18 H 6.168010 6.841478 6.208784 4.919396 4.769756 19 H 6.980854 7.390615 6.484062 5.134675 4.660641 20 H 6.142181 6.817339 6.198529 4.917127 4.780077 11 12 13 14 15 11 H 0.000000 12 H 2.515199 0.000000 13 Br 3.068860 2.486792 0.000000 14 H 4.363548 2.525015 3.076922 0.000000 15 H 4.985406 4.154090 4.666455 2.447850 0.000000 16 H 5.379654 5.504796 5.976986 4.496189 2.218862 17 O 4.609348 6.073285 6.514068 6.326441 4.824444 18 H 6.989080 7.569066 8.261910 6.919208 4.659684 19 H 7.084473 8.201544 8.598951 7.860905 5.763307 20 H 6.983630 7.720829 7.862659 6.889219 4.634610 16 17 18 19 20 16 H 0.000000 17 O 3.163070 0.000000 18 H 2.535633 3.105756 0.000000 19 H 3.562326 2.559524 1.779104 0.000000 20 H 2.506319 3.120801 1.769653 1.780112 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.851430 0.314922 -0.618935 2 6 0 3.562447 -0.328739 -0.203399 3 7 0 2.466338 0.627335 -0.093948 4 6 0 1.188121 0.425514 0.247241 5 6 0 0.328116 1.581941 0.263994 6 6 0 -0.975203 1.464403 0.573194 7 6 0 -1.573345 0.158729 0.903923 8 6 0 -0.646915 -0.986768 0.895797 9 6 0 0.660834 -0.866929 0.584462 10 1 0 1.316400 -1.722140 0.578471 11 1 0 -1.056266 -1.956854 1.150383 12 1 0 -2.161420 0.200057 1.823136 13 35 0 -2.977627 -0.213809 -0.489148 14 1 0 -1.622734 2.332358 0.582648 15 1 0 0.748551 2.549670 0.015416 16 1 0 2.719567 1.584845 -0.312538 17 8 0 3.389704 -1.487582 0.028231 18 1 0 5.162749 1.060736 0.118281 19 1 0 5.615431 -0.453579 -0.698504 20 1 0 4.739758 0.819081 -1.582999 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4048005 0.3108718 0.2948075 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 816.4775746145 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 377 RedAO= T EigKep= 1.52D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147290/Gau-2840991.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000062 -0.000005 -0.000005 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3014.26072092 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025992 -0.000062561 -0.000006450 2 6 -0.000021532 -0.000002537 -0.000002451 3 7 -0.000004926 0.000022910 0.000007149 4 6 0.000082539 0.000010414 -0.000082493 5 6 -0.000002156 0.000047093 -0.000002984 6 6 -0.000013211 -0.000057187 -0.000005590 7 6 -0.000007723 0.000127252 0.000068295 8 6 -0.000000524 0.000006368 -0.000028929 9 6 -0.000088739 -0.000038860 0.000094470 10 1 0.000012140 -0.000001505 0.000001777 11 1 -0.000005630 -0.000004140 0.000001239 12 1 0.000018963 -0.000026004 -0.000015819 13 35 -0.000000265 -0.000056512 -0.000030723 14 1 0.000006592 0.000003631 0.000002466 15 1 0.000005781 -0.000016302 0.000004487 16 1 0.000009194 -0.000012132 -0.000002992 17 8 0.000002378 0.000013449 -0.000006072 18 1 0.000004011 0.000027056 -0.000007989 19 1 -0.000000168 0.000002346 0.000000501 20 1 -0.000022715 0.000017221 0.000012109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127252 RMS 0.000034999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110193 RMS 0.000017108 Search for a local minimum. Step number 14 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 9 10 11 12 13 14 DE= -6.94D-07 DEPred=-5.36D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.01D-02 DXMaxT set to 7.51D-01 ITU= 0 1 1 1 1 1 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00200 0.00513 0.01048 0.01427 0.01573 Eigenvalues --- 0.01683 0.01771 0.02037 0.02249 0.02525 Eigenvalues --- 0.02684 0.02792 0.03704 0.04215 0.06393 Eigenvalues --- 0.07200 0.07244 0.11595 0.15152 0.15843 Eigenvalues --- 0.15991 0.16000 0.16005 0.16010 0.16092 Eigenvalues --- 0.16171 0.16754 0.19606 0.22069 0.22335 Eigenvalues --- 0.23145 0.23620 0.24615 0.25094 0.28907 Eigenvalues --- 0.30661 0.30941 0.32087 0.32183 0.32198 Eigenvalues --- 0.32505 0.33186 0.33242 0.33412 0.34710 Eigenvalues --- 0.38299 0.40617 0.44551 0.48144 0.49405 Eigenvalues --- 0.54116 0.56854 0.68484 0.99731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 RFO step: Lambda=-7.53321816D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.37343 -1.13445 -0.32512 -0.03123 0.12760 RFO-DIIS coefs: -0.01025 Iteration 1 RMS(Cart)= 0.00264250 RMS(Int)= 0.00000798 Iteration 2 RMS(Cart)= 0.00000817 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83361 0.00000 0.00011 -0.00005 0.00006 2.83367 R2 2.06720 -0.00001 -0.00001 -0.00005 -0.00005 2.06714 R3 2.05331 -0.00000 0.00016 -0.00016 0.00000 2.05331 R4 2.06670 0.00001 0.00011 -0.00003 0.00008 2.06678 R5 2.75635 0.00002 -0.00046 0.00025 -0.00022 2.75613 R6 2.25694 -0.00001 0.00008 -0.00004 0.00004 2.25698 R7 2.52897 0.00001 -0.00042 0.00039 -0.00004 2.52894 R8 1.91668 0.00000 0.00008 -0.00005 0.00003 1.91671 R9 2.72358 0.00001 -0.00005 0.00001 -0.00004 2.72354 R10 2.71369 0.00011 0.00040 -0.00006 0.00035 2.71403 R11 2.54100 0.00001 -0.00008 0.00008 -0.00000 2.54100 R12 2.04846 -0.00000 0.00007 -0.00006 0.00000 2.04847 R13 2.78498 -0.00000 0.00005 -0.00010 -0.00005 2.78494 R14 2.04644 0.00001 0.00010 -0.00006 0.00004 2.04647 R15 2.78406 0.00002 -0.00010 0.00021 0.00012 2.78418 R16 2.06360 0.00001 -0.00015 0.00016 0.00000 2.06361 R17 3.80368 -0.00006 0.00040 -0.00035 0.00005 3.80373 R18 2.55043 -0.00002 -0.00058 0.00050 -0.00007 2.55036 R19 2.04706 0.00001 0.00007 -0.00005 0.00002 2.04708 R20 2.03634 -0.00001 0.00017 -0.00017 0.00001 2.03635 A1 1.92895 0.00003 0.00043 0.00014 0.00057 1.92952 A2 1.89771 -0.00000 0.00003 -0.00005 -0.00001 1.89769 A3 1.93306 -0.00004 -0.00041 -0.00011 -0.00052 1.93254 A4 1.90864 0.00000 0.00027 0.00000 0.00027 1.90892 A5 1.88477 0.00000 -0.00001 -0.00000 -0.00001 1.88475 A6 1.91059 -0.00000 -0.00032 0.00002 -0.00029 1.91029 A7 1.96645 -0.00000 0.00027 -0.00020 0.00007 1.96653 A8 2.20754 -0.00000 -0.00002 -0.00005 -0.00007 2.20747 A9 2.10919 0.00000 -0.00025 0.00025 -0.00000 2.10919 A10 2.26274 0.00001 -0.00072 0.00070 -0.00002 2.26272 A11 1.99874 -0.00000 0.00026 -0.00032 -0.00005 1.99869 A12 2.02170 -0.00000 0.00045 -0.00038 0.00007 2.02177 A13 2.03968 0.00001 0.00072 -0.00051 0.00022 2.03989 A14 2.14874 0.00001 -0.00079 0.00063 -0.00016 2.14858 A15 2.09476 -0.00002 0.00007 -0.00012 -0.00006 2.09471 A16 2.10703 -0.00000 -0.00028 0.00026 -0.00002 2.10701 A17 2.07397 0.00000 0.00026 -0.00017 0.00009 2.07406 A18 2.10215 -0.00000 0.00003 -0.00009 -0.00006 2.10209 A19 2.12050 0.00002 0.00021 -0.00008 0.00013 2.12063 A20 2.10774 -0.00001 -0.00030 0.00014 -0.00015 2.10759 A21 2.05493 -0.00001 0.00009 -0.00006 0.00002 2.05495 A22 2.01794 -0.00000 -0.00008 0.00000 -0.00007 2.01787 A23 1.95405 -0.00002 0.00006 -0.00027 -0.00021 1.95384 A24 1.86692 0.00003 0.00059 -0.00015 0.00044 1.86736 A25 1.95272 0.00000 0.00011 -0.00007 0.00005 1.95277 A26 1.86606 -0.00001 -0.00027 0.00021 -0.00006 1.86600 A27 1.78634 0.00001 -0.00045 0.00033 -0.00012 1.78622 A28 2.14307 0.00001 0.00009 -0.00005 0.00004 2.14311 A29 2.04583 -0.00000 0.00003 0.00000 0.00004 2.04587 A30 2.09427 -0.00001 -0.00012 0.00004 -0.00008 2.09420 A31 2.08275 -0.00001 -0.00000 -0.00001 -0.00002 2.08273 A32 2.08242 0.00000 -0.00033 0.00017 -0.00015 2.08227 A33 2.11800 0.00001 0.00033 -0.00016 0.00017 2.11817 D1 1.06500 -0.00002 -0.00591 -0.00022 -0.00613 1.05887 D2 -2.07466 -0.00002 -0.00550 -0.00044 -0.00594 -2.08060 D3 -3.12307 0.00000 -0.00529 -0.00017 -0.00546 -3.12853 D4 0.02045 0.00000 -0.00488 -0.00039 -0.00527 0.01518 D5 -1.02306 -0.00002 -0.00591 -0.00024 -0.00615 -1.02920 D6 2.12047 -0.00002 -0.00550 -0.00046 -0.00596 2.11451 D7 3.14153 -0.00000 -0.00193 0.00042 -0.00150 3.14003 D8 0.00222 -0.00001 -0.00018 -0.00086 -0.00104 0.00117 D9 -0.00187 -0.00000 -0.00231 0.00063 -0.00168 -0.00355 D10 -3.14119 -0.00002 -0.00056 -0.00065 -0.00121 3.14078 D11 -3.13918 -0.00001 -0.00031 -0.00055 -0.00086 -3.14005 D12 0.00029 -0.00001 -0.00051 -0.00036 -0.00087 -0.00058 D13 0.00011 -0.00000 -0.00208 0.00075 -0.00133 -0.00122 D14 3.13958 -0.00000 -0.00227 0.00094 -0.00134 3.13824 D15 3.12153 0.00000 -0.00001 0.00019 0.00019 3.12172 D16 -0.01221 -0.00001 -0.00121 0.00051 -0.00070 -0.01292 D17 -0.01801 0.00000 0.00018 0.00001 0.00019 -0.01782 D18 3.13143 -0.00001 -0.00102 0.00033 -0.00070 3.13073 D19 -3.12228 -0.00000 0.00020 -0.00012 0.00008 -3.12220 D20 0.01351 0.00000 -0.00014 0.00012 -0.00002 0.01349 D21 0.01712 -0.00000 0.00000 0.00008 0.00008 0.01720 D22 -3.13027 0.00000 -0.00034 0.00031 -0.00003 -3.13030 D23 -0.00088 -0.00001 -0.00021 -0.00011 -0.00032 -0.00120 D24 -3.13788 -0.00001 -0.00019 -0.00000 -0.00019 -3.13807 D25 3.13274 0.00000 0.00102 -0.00043 0.00059 3.13333 D26 -0.00426 0.00001 0.00104 -0.00032 0.00071 -0.00355 D27 0.01908 0.00001 0.00006 0.00011 0.00018 0.01926 D28 2.28311 -0.00001 0.00021 -0.00024 -0.00002 2.28309 D29 -2.05660 0.00001 0.00003 -0.00005 -0.00002 -2.05662 D30 -3.12697 0.00001 0.00004 0.00001 0.00006 -3.12691 D31 -0.86294 -0.00001 0.00019 -0.00034 -0.00015 -0.86308 D32 1.08053 0.00001 0.00001 -0.00016 -0.00014 1.08039 D33 -0.02002 -0.00001 0.00012 -0.00002 0.00010 -0.01992 D34 3.12545 -0.00001 0.00045 -0.00045 -0.00001 3.12544 D35 -2.28469 0.00002 -0.00000 0.00042 0.00042 -2.28426 D36 0.86078 0.00001 0.00032 -0.00001 0.00032 0.86110 D37 2.05614 0.00002 0.00063 -0.00006 0.00057 2.05671 D38 -1.08158 0.00001 0.00095 -0.00048 0.00047 -1.08111 D39 0.00239 0.00000 -0.00015 -0.00007 -0.00022 0.00217 D40 -3.13328 -0.00000 0.00020 -0.00031 -0.00011 -3.13339 D41 3.14001 0.00001 -0.00048 0.00037 -0.00011 3.13990 D42 0.00433 0.00000 -0.00013 0.00013 0.00000 0.00433 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.014371 0.001800 NO RMS Displacement 0.002643 0.001200 NO Predicted change in Energy=-3.753307D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064269 -0.041047 -0.024604 2 6 0 -0.091244 -0.208400 1.457404 3 7 0 1.083129 0.235582 2.199632 4 6 0 1.307553 0.241294 3.518924 5 6 0 2.581706 0.749578 3.960896 6 6 0 2.879551 0.811928 5.270651 7 6 0 1.922754 0.368164 6.299960 8 6 0 0.645383 -0.164629 5.794847 9 6 0 0.347957 -0.226074 4.479874 10 1 0 -0.596983 -0.613524 4.136119 11 1 0 -0.071183 -0.512744 6.528892 12 1 0 2.386007 -0.304273 7.025027 13 35 0 1.481781 1.977255 7.425979 14 1 0 3.835523 1.196778 5.603490 15 1 0 3.295598 1.087855 3.218610 16 1 0 1.835754 0.593680 1.621635 17 8 0 -1.043743 -0.651119 2.025914 18 1 0 0.909791 -0.630472 -0.391013 19 1 0 -0.847234 -0.377178 -0.511231 20 1 0 0.247663 1.006797 -0.278669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499513 0.000000 3 N 2.462078 1.458484 0.000000 4 C 3.765908 2.531546 1.338256 0.000000 5 C 4.779832 3.785480 2.368961 1.441235 0.000000 6 C 6.057484 4.940400 3.604229 2.421848 1.344640 7 C 6.604660 5.276264 4.187510 2.851093 2.459861 8 C 5.849699 4.399768 3.643812 2.404802 2.819308 9 C 4.517193 3.054265 2.439899 1.436205 2.492162 10 H 4.251658 2.755977 2.700691 2.176901 3.463064 11 H 6.571846 5.080652 4.542568 3.395497 3.902036 12 H 7.426779 6.094620 5.027263 3.708567 3.246197 13 Br 7.848189 6.547930 5.523318 4.278901 3.837164 14 H 6.886946 5.880822 4.481721 3.413063 2.114276 15 H 4.715332 4.031480 2.580641 2.181554 1.084003 16 H 2.500229 2.093712 1.014278 2.000719 2.460262 17 O 2.409253 1.194344 2.310844 2.924735 4.341657 18 H 1.093885 2.144030 2.737068 4.025643 4.861991 19 H 1.086566 2.115545 3.383867 4.611698 5.746923 20 H 1.093691 2.146045 2.726674 4.016350 4.846425 6 7 8 9 10 6 C 0.000000 7 C 1.473724 0.000000 8 C 2.493983 1.473324 0.000000 9 C 2.848113 2.479076 1.349590 0.000000 10 H 3.924966 3.463379 2.120462 1.077588 0.000000 11 H 3.470556 2.191847 1.083270 2.111003 2.451936 12 H 2.137130 1.092015 2.136027 3.261528 4.164091 13 Br 2.820848 2.012845 2.819187 3.849643 4.675101 14 H 1.082947 2.197807 3.473764 3.930667 5.007742 15 H 2.111895 3.449257 3.902480 3.464937 4.346113 16 H 3.801640 4.684565 4.405419 3.324917 3.701105 17 O 5.297269 5.301558 4.158688 2.852965 2.157307 18 H 6.165624 6.840504 6.209009 4.919831 4.771329 19 H 6.980907 7.390581 6.483804 5.134437 4.660080 20 H 6.144897 6.818514 6.198227 4.916682 4.777993 11 12 13 14 15 11 H 0.000000 12 H 2.515431 0.000000 13 Br 3.068640 2.486716 0.000000 14 H 4.363621 2.524880 3.077452 0.000000 15 H 4.985489 4.153815 4.667217 2.447659 0.000000 16 H 5.379755 5.505065 5.977456 4.496440 2.219388 17 O 4.608887 6.072447 6.515161 6.326217 4.824566 18 H 6.990084 7.568571 8.260313 6.916128 4.655546 19 H 7.084065 8.200875 8.600405 7.861003 5.763775 20 H 6.982375 7.722395 7.862978 6.892651 4.639768 16 17 18 19 20 16 H 0.000000 17 O 3.162985 0.000000 18 H 2.531148 3.107774 0.000000 19 H 3.562318 2.559446 1.779254 0.000000 20 H 2.510748 3.118897 1.769656 1.779963 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.851278 0.314775 -0.620364 2 6 0 3.562660 -0.328500 -0.202993 3 7 0 2.466573 0.627455 -0.093828 4 6 0 1.188329 0.425584 0.247155 5 6 0 0.328276 1.581938 0.264815 6 6 0 -0.974988 1.464092 0.574126 7 6 0 -1.573229 0.158197 0.903687 8 6 0 -0.646775 -0.987352 0.894516 9 6 0 0.660965 -0.867285 0.583402 10 1 0 1.316652 -1.722402 0.576687 11 1 0 -1.056102 -1.957689 1.148233 12 1 0 -2.161088 0.198928 1.823067 13 35 0 -2.978006 -0.213586 -0.489125 14 1 0 -1.622427 2.332131 0.584395 15 1 0 0.748726 2.550027 0.017659 16 1 0 2.719750 1.584888 -0.312883 17 8 0 3.390328 -1.487078 0.030365 18 1 0 5.160408 1.066033 0.112190 19 1 0 5.616621 -0.452965 -0.694198 20 1 0 4.739932 0.812294 -1.587957 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4051107 0.3108254 0.2947680 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 816.4530771456 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 377 RedAO= T EigKep= 1.52D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147290/Gau-2840991.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000034 -0.000012 -0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3014.26072143 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017082 -0.000029645 0.000002069 2 6 -0.000050463 -0.000080083 -0.000033270 3 7 0.000041096 0.000089295 0.000004833 4 6 -0.000011803 -0.000041282 0.000012819 5 6 0.000006301 0.000008373 -0.000019975 6 6 0.000004932 0.000010691 0.000006278 7 6 -0.000048503 0.000104301 0.000062745 8 6 0.000016795 -0.000010265 0.000009221 9 6 -0.000009475 0.000009602 -0.000003762 10 1 0.000016643 -0.000005074 0.000018556 11 1 0.000002815 0.000004621 0.000002933 12 1 0.000009026 -0.000034282 -0.000013920 13 35 0.000017440 -0.000061480 -0.000055706 14 1 -0.000000793 -0.000009559 0.000006937 15 1 -0.000010018 0.000004719 0.000000895 16 1 0.000015491 -0.000030498 0.000008304 17 8 -0.000001502 0.000037267 -0.000022950 18 1 -0.000001836 0.000021924 -0.000002871 19 1 0.000002077 0.000000035 0.000002562 20 1 -0.000015305 0.000011340 0.000014303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104301 RMS 0.000030351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084351 RMS 0.000019000 Search for a local minimum. Step number 15 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 9 10 11 12 13 14 15 DE= -5.11D-07 DEPred=-3.75D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.49D-02 DXMaxT set to 7.51D-01 ITU= 0 0 1 1 1 1 1 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00117 0.00501 0.00978 0.01422 0.01637 Eigenvalues --- 0.01680 0.01767 0.02093 0.02272 0.02539 Eigenvalues --- 0.02693 0.02774 0.03692 0.04149 0.06400 Eigenvalues --- 0.07106 0.07234 0.11614 0.15193 0.15869 Eigenvalues --- 0.15990 0.16000 0.16007 0.16009 0.16081 Eigenvalues --- 0.16149 0.16995 0.19479 0.22078 0.22715 Eigenvalues --- 0.23152 0.23724 0.24873 0.25638 0.29280 Eigenvalues --- 0.30689 0.31012 0.32131 0.32169 0.32237 Eigenvalues --- 0.32561 0.33189 0.33272 0.33478 0.34754 Eigenvalues --- 0.38297 0.41154 0.44574 0.48218 0.51210 Eigenvalues --- 0.55236 0.57240 0.71492 0.99819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 RFO step: Lambda=-5.64500440D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.53142 -1.86388 0.32076 0.03036 -0.01865 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00328045 RMS(Int)= 0.00001270 Iteration 2 RMS(Cart)= 0.00001311 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83367 -0.00002 0.00007 -0.00006 0.00001 2.83368 R2 2.06714 -0.00001 -0.00008 -0.00001 -0.00009 2.06705 R3 2.05331 -0.00000 -0.00002 0.00003 0.00001 2.05332 R4 2.06678 0.00001 0.00010 -0.00000 0.00010 2.06688 R5 2.75613 0.00007 -0.00026 0.00017 -0.00009 2.75604 R6 2.25698 -0.00002 0.00005 -0.00003 0.00001 2.25700 R7 2.52894 0.00003 0.00002 -0.00006 -0.00004 2.52890 R8 1.91671 -0.00000 0.00003 -0.00002 0.00001 1.91672 R9 2.72354 0.00001 -0.00004 -0.00002 -0.00007 2.72347 R10 2.71403 0.00001 0.00043 -0.00021 0.00022 2.71426 R11 2.54100 0.00001 0.00000 0.00000 0.00001 2.54101 R12 2.04847 -0.00001 -0.00000 0.00000 0.00000 2.04847 R13 2.78494 -0.00001 -0.00005 0.00003 -0.00002 2.78492 R14 2.04647 -0.00000 0.00004 -0.00002 0.00002 2.04649 R15 2.78418 -0.00002 0.00020 -0.00017 0.00002 2.78420 R16 2.06361 0.00002 0.00003 -0.00001 0.00002 2.06363 R17 3.80373 -0.00008 0.00001 -0.00026 -0.00026 3.80347 R18 2.55036 0.00001 -0.00006 0.00002 -0.00005 2.55031 R19 2.04708 -0.00000 0.00002 -0.00001 0.00001 2.04709 R20 2.03635 -0.00002 -0.00001 0.00000 -0.00001 2.03634 A1 1.92952 0.00002 0.00077 0.00005 0.00083 1.93035 A2 1.89769 -0.00000 -0.00003 0.00002 -0.00001 1.89768 A3 1.93254 -0.00003 -0.00070 -0.00013 -0.00084 1.93170 A4 1.90892 0.00000 0.00036 -0.00000 0.00035 1.90927 A5 1.88475 0.00000 -0.00001 0.00002 0.00001 1.88476 A6 1.91029 0.00000 -0.00038 0.00005 -0.00034 1.90996 A7 1.96653 -0.00002 0.00008 -0.00008 0.00001 1.96653 A8 2.20747 -0.00001 -0.00008 0.00004 -0.00004 2.20743 A9 2.10919 0.00003 -0.00000 0.00003 0.00003 2.10922 A10 2.26272 0.00005 -0.00002 0.00003 0.00000 2.26273 A11 1.99869 -0.00001 -0.00004 0.00007 0.00003 1.99872 A12 2.02177 -0.00003 0.00007 -0.00010 -0.00003 2.02174 A13 2.03989 -0.00006 0.00025 -0.00021 0.00004 2.03993 A14 2.14858 0.00006 -0.00019 0.00017 -0.00002 2.14857 A15 2.09471 -0.00001 -0.00006 0.00004 -0.00002 2.09469 A16 2.10701 0.00000 -0.00001 -0.00001 -0.00002 2.10699 A17 2.07406 -0.00001 0.00011 -0.00006 0.00005 2.07411 A18 2.10209 0.00000 -0.00009 0.00007 -0.00002 2.10207 A19 2.12063 -0.00000 0.00015 -0.00007 0.00009 2.12072 A20 2.10759 0.00001 -0.00018 0.00010 -0.00007 2.10752 A21 2.05495 -0.00001 0.00002 -0.00004 -0.00001 2.05494 A22 2.01787 0.00001 -0.00010 0.00005 -0.00005 2.01782 A23 1.95384 -0.00001 -0.00031 0.00012 -0.00019 1.95365 A24 1.86736 -0.00001 0.00055 -0.00029 0.00026 1.86763 A25 1.95277 -0.00001 0.00001 -0.00008 -0.00006 1.95270 A26 1.86600 0.00000 -0.00005 0.00001 -0.00004 1.86596 A27 1.78622 0.00002 -0.00004 0.00018 0.00014 1.78636 A28 2.14311 0.00000 0.00005 -0.00001 0.00004 2.14315 A29 2.04587 -0.00001 0.00006 -0.00007 -0.00000 2.04587 A30 2.09420 0.00000 -0.00011 0.00007 -0.00003 2.09416 A31 2.08273 -0.00000 -0.00003 0.00001 -0.00002 2.08271 A32 2.08227 0.00001 -0.00015 0.00010 -0.00005 2.08222 A33 2.11817 -0.00001 0.00018 -0.00011 0.00007 2.11824 D1 1.05887 -0.00001 -0.00799 0.00012 -0.00787 1.05101 D2 -2.08060 -0.00002 -0.00800 -0.00047 -0.00847 -2.08908 D3 -3.12853 0.00001 -0.00709 0.00016 -0.00693 -3.13546 D4 0.01518 -0.00001 -0.00711 -0.00043 -0.00754 0.00764 D5 -1.02920 -0.00001 -0.00802 0.00015 -0.00787 -1.03707 D6 2.11451 -0.00002 -0.00803 -0.00044 -0.00848 2.10603 D7 3.14003 -0.00001 -0.00194 0.00022 -0.00172 3.13830 D8 0.00117 -0.00002 -0.00167 -0.00077 -0.00243 -0.00126 D9 -0.00355 0.00001 -0.00193 0.00077 -0.00116 -0.00470 D10 3.14078 -0.00001 -0.00165 -0.00021 -0.00187 3.13892 D11 -3.14005 -0.00000 -0.00110 0.00024 -0.00086 -3.14091 D12 -0.00058 -0.00001 -0.00112 -0.00004 -0.00116 -0.00174 D13 -0.00122 0.00002 -0.00138 0.00123 -0.00014 -0.00137 D14 3.13824 0.00001 -0.00140 0.00095 -0.00044 3.13780 D15 3.12172 0.00000 0.00027 -0.00023 0.00004 3.12176 D16 -0.01292 -0.00000 -0.00089 0.00028 -0.00061 -0.01352 D17 -0.01782 0.00000 0.00029 0.00004 0.00033 -0.01749 D18 3.13073 0.00000 -0.00087 0.00055 -0.00032 3.13042 D19 -3.12220 0.00000 -0.00003 0.00033 0.00030 -3.12190 D20 0.01349 0.00001 0.00019 -0.00011 0.00008 0.01357 D21 0.01720 -0.00000 -0.00005 0.00004 -0.00001 0.01720 D22 -3.13030 0.00000 0.00017 -0.00040 -0.00023 -3.13053 D23 -0.00120 -0.00000 -0.00040 0.00004 -0.00036 -0.00156 D24 -3.13807 -0.00001 -0.00039 -0.00001 -0.00039 -3.13846 D25 3.13333 -0.00000 0.00078 -0.00048 0.00029 3.13362 D26 -0.00355 -0.00001 0.00079 -0.00053 0.00026 -0.00328 D27 0.01926 0.00000 0.00027 -0.00018 0.00009 0.01935 D28 2.28309 -0.00001 -0.00010 -0.00014 -0.00024 2.28285 D29 -2.05662 0.00000 0.00000 -0.00002 -0.00002 -2.05664 D30 -3.12691 0.00001 0.00026 -0.00014 0.00012 -3.12679 D31 -0.86308 -0.00001 -0.00011 -0.00009 -0.00021 -0.86329 D32 1.08039 0.00000 -0.00001 0.00002 0.00001 1.08040 D33 -0.01992 -0.00000 -0.00003 0.00027 0.00024 -0.01967 D34 3.12544 -0.00000 -0.00007 0.00027 0.00020 3.12564 D35 -2.28426 0.00001 0.00050 0.00013 0.00063 -2.28363 D36 0.86110 0.00001 0.00046 0.00013 0.00059 0.86168 D37 2.05671 -0.00001 0.00057 -0.00006 0.00052 2.05723 D38 -1.08111 -0.00001 0.00053 -0.00006 0.00047 -1.08064 D39 0.00217 0.00000 -0.00007 -0.00020 -0.00028 0.00189 D40 -3.13339 -0.00000 -0.00029 0.00025 -0.00005 -3.13344 D41 3.13990 0.00000 -0.00003 -0.00020 -0.00023 3.13967 D42 0.00433 -0.00000 -0.00025 0.00025 -0.00000 0.00433 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.017799 0.001800 NO RMS Displacement 0.003280 0.001200 NO Predicted change in Energy=-2.745484D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064019 -0.040364 -0.024540 2 6 0 -0.090694 -0.209601 1.457343 3 7 0 1.083486 0.234723 2.199575 4 6 0 1.307766 0.240770 3.518867 5 6 0 2.582172 0.748323 3.960832 6 6 0 2.879861 0.810880 5.270616 7 6 0 1.922524 0.368536 6.300021 8 6 0 0.644711 -0.163262 5.794940 9 6 0 0.347510 -0.225298 4.479968 10 1 0 -0.597718 -0.612021 4.136201 11 1 0 -0.072388 -0.510173 6.529042 12 1 0 2.385152 -0.304249 7.025182 13 35 0 1.482830 1.978140 7.425561 14 1 0 3.836215 1.194866 5.603395 15 1 0 3.296660 1.085328 3.218540 16 1 0 1.836390 0.592221 1.621557 17 8 0 -1.042744 -0.653448 2.025741 18 1 0 0.914672 -0.621868 -0.391588 19 1 0 -0.844638 -0.383468 -0.511633 20 1 0 0.238244 1.009417 -0.277284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499518 0.000000 3 N 2.462047 1.458435 0.000000 4 C 3.765857 2.531484 1.338234 0.000000 5 C 4.779781 3.785405 2.368938 1.441199 0.000000 6 C 6.057414 4.940307 3.604193 2.421804 1.344644 7 C 6.604643 5.276251 4.187546 2.851151 2.459915 8 C 5.849672 4.399741 3.643839 2.404868 2.819344 9 C 4.517207 3.054265 2.439974 1.436324 2.492219 10 H 4.251641 2.755957 2.700730 2.176976 3.463090 11 H 6.571816 5.080631 4.542598 3.395570 3.902077 12 H 7.426700 6.094228 5.027057 3.708376 3.246070 13 Br 7.848018 6.548421 5.523577 4.279177 3.837363 14 H 6.886865 5.880722 4.481671 3.413005 2.114246 15 H 4.715370 4.031479 2.580688 2.181553 1.084003 16 H 2.500220 2.093690 1.014285 2.000687 2.460237 17 O 2.409242 1.194351 2.310827 2.924714 4.341607 18 H 1.093838 2.144591 2.734297 4.023721 4.858142 19 H 1.086571 2.115544 3.383855 4.611664 5.746905 20 H 1.093743 2.145492 2.729362 4.018141 4.850133 6 7 8 9 10 6 C 0.000000 7 C 1.473715 0.000000 8 C 2.493946 1.473337 0.000000 9 C 2.848085 2.479092 1.349566 0.000000 10 H 3.924933 3.463412 2.120479 1.077584 0.000000 11 H 3.470532 2.191861 1.083275 2.110965 2.451945 12 H 2.136996 1.092027 2.136002 3.261339 4.163946 13 Br 2.820989 2.012709 2.819037 3.849754 4.675200 14 H 1.082958 2.197799 3.473744 3.930650 5.007720 15 H 2.111886 3.449285 3.902518 3.465029 4.346179 16 H 3.801615 4.684600 4.405449 3.324999 3.701151 17 O 5.297198 5.301578 4.158684 2.852955 2.157268 18 H 6.162410 6.839174 6.209375 4.920468 4.773709 19 H 6.980886 7.390624 6.483789 5.134425 4.659996 20 H 6.147906 6.819711 6.197766 4.916087 4.775640 11 12 13 14 15 11 H 0.000000 12 H 2.515563 0.000000 13 Br 3.068248 2.486722 0.000000 14 H 4.363617 2.524760 3.077698 0.000000 15 H 4.985532 4.153589 4.667560 2.447581 0.000000 16 H 5.379788 5.504904 5.977645 4.496389 2.219436 17 O 4.608887 6.071805 6.516274 6.326145 4.824576 18 H 6.991559 7.567806 8.257764 6.912001 4.649883 19 H 7.084033 8.200085 8.601938 7.860985 5.763844 20 H 6.980811 7.724050 7.862648 6.896533 4.645476 16 17 18 19 20 16 H 0.000000 17 O 3.162984 0.000000 18 H 2.525140 3.110620 0.000000 19 H 3.562356 2.559375 1.779443 0.000000 20 H 2.516688 3.116083 1.769664 1.779798 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.850897 0.314955 -0.622025 2 6 0 3.562927 -0.328158 -0.202392 3 7 0 2.466652 0.627539 -0.093497 4 6 0 1.188439 0.425445 0.247382 5 6 0 0.328366 1.581727 0.265840 6 6 0 -0.974874 1.463602 0.575164 7 6 0 -1.573221 0.157456 0.903492 8 6 0 -0.646802 -0.988128 0.893209 9 6 0 0.660980 -0.867818 0.582466 10 1 0 1.316669 -1.722922 0.574947 11 1 0 -1.056205 -1.958726 1.145821 12 1 0 -2.160760 0.197494 1.823121 13 35 0 -2.978200 -0.213231 -0.489211 14 1 0 -1.622232 2.331704 0.586373 15 1 0 0.748852 2.550105 0.019880 16 1 0 2.719766 1.585110 -0.312049 17 8 0 3.391142 -1.486562 0.032267 18 1 0 5.157118 1.073137 0.104521 19 1 0 5.618122 -0.451571 -0.688673 20 1 0 4.739697 0.803979 -1.594015 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4053552 0.3107955 0.2947484 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 816.4479243556 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 377 RedAO= T EigKep= 1.52D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147290/Gau-2840991.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000090 -0.000006 -0.000012 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3014.26072188 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007830 -0.000011876 0.000003519 2 6 -0.000074557 -0.000085586 -0.000051536 3 7 0.000068066 0.000075506 0.000001541 4 6 -0.000085393 -0.000046016 0.000070894 5 6 0.000029213 -0.000024380 -0.000006068 6 6 0.000023283 0.000043369 0.000005740 7 6 -0.000054165 0.000069341 0.000045482 8 6 0.000014534 -0.000030244 0.000020829 9 6 0.000036541 0.000049226 -0.000066687 10 1 0.000017565 -0.000013057 0.000020497 11 1 0.000005951 0.000006264 0.000002891 12 1 0.000002567 -0.000029679 -0.000006494 13 35 0.000025088 -0.000042422 -0.000048121 14 1 -0.000007472 -0.000009534 0.000007886 15 1 -0.000017272 0.000017127 -0.000000461 16 1 0.000006637 -0.000024217 0.000007372 17 8 0.000006572 0.000037794 -0.000020648 18 1 -0.000003906 0.000013835 -0.000000702 19 1 0.000006325 0.000000079 0.000003410 20 1 -0.000007407 0.000004471 0.000010658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085586 RMS 0.000035244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093777 RMS 0.000020960 Search for a local minimum. Step number 16 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 9 10 11 12 13 14 15 16 DE= -4.50D-07 DEPred=-2.75D-07 R= 1.64D+00 Trust test= 1.64D+00 RLast= 1.98D-02 DXMaxT set to 7.51D-01 ITU= 0 0 0 1 1 1 1 1 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00078 0.00494 0.00997 0.01430 0.01593 Eigenvalues --- 0.01681 0.01776 0.02101 0.02263 0.02541 Eigenvalues --- 0.02698 0.02930 0.03679 0.03854 0.06351 Eigenvalues --- 0.07075 0.07233 0.11611 0.15169 0.15871 Eigenvalues --- 0.16000 0.16002 0.16007 0.16010 0.16053 Eigenvalues --- 0.16136 0.17394 0.19095 0.22074 0.22785 Eigenvalues --- 0.23187 0.23722 0.24814 0.25514 0.28926 Eigenvalues --- 0.30619 0.31064 0.32115 0.32152 0.32221 Eigenvalues --- 0.32629 0.33201 0.33261 0.33585 0.34843 Eigenvalues --- 0.38082 0.41051 0.44599 0.48264 0.51564 Eigenvalues --- 0.56386 0.59444 0.68411 0.99812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.52857219D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.92000 -1.05616 0.13616 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00245542 RMS(Int)= 0.00000744 Iteration 2 RMS(Cart)= 0.00000764 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83368 -0.00002 0.00000 -0.00002 -0.00002 2.83366 R2 2.06705 -0.00001 -0.00007 -0.00001 -0.00008 2.06697 R3 2.05332 -0.00001 0.00001 -0.00000 0.00001 2.05333 R4 2.06688 0.00000 0.00008 -0.00000 0.00008 2.06695 R5 2.75604 0.00009 -0.00005 0.00014 0.00009 2.75613 R6 2.25700 -0.00003 0.00001 -0.00003 -0.00002 2.25698 R7 2.52890 0.00004 -0.00003 0.00006 0.00003 2.52892 R8 1.91672 -0.00001 0.00001 -0.00001 -0.00000 1.91672 R9 2.72347 0.00003 -0.00006 0.00005 -0.00000 2.72347 R10 2.71426 -0.00006 0.00016 -0.00013 0.00003 2.71429 R11 2.54101 0.00001 0.00001 0.00000 0.00001 2.54102 R12 2.04847 -0.00001 -0.00000 -0.00001 -0.00001 2.04846 R13 2.78492 -0.00000 -0.00001 0.00003 0.00002 2.78494 R14 2.04649 -0.00001 0.00001 -0.00001 0.00001 2.04650 R15 2.78420 -0.00002 0.00001 -0.00001 -0.00000 2.78420 R16 2.06363 0.00002 0.00002 0.00003 0.00005 2.06369 R17 3.80347 -0.00007 -0.00024 -0.00019 -0.00044 3.80303 R18 2.55031 0.00002 -0.00003 0.00004 0.00000 2.55031 R19 2.04709 -0.00000 0.00001 0.00000 0.00001 2.04710 R20 2.03634 -0.00002 -0.00001 -0.00001 -0.00002 2.03632 A1 1.93035 0.00001 0.00068 0.00002 0.00070 1.93104 A2 1.89768 0.00000 -0.00001 0.00002 0.00001 1.89769 A3 1.93170 -0.00002 -0.00070 -0.00005 -0.00075 1.93096 A4 1.90927 0.00000 0.00029 -0.00000 0.00028 1.90955 A5 1.88476 0.00000 0.00001 0.00000 0.00001 1.88477 A6 1.90996 0.00000 -0.00027 0.00001 -0.00026 1.90970 A7 1.96653 -0.00002 -0.00000 -0.00002 -0.00002 1.96651 A8 2.20743 0.00000 -0.00002 0.00005 0.00002 2.20745 A9 2.10922 0.00002 0.00003 -0.00003 0.00000 2.10922 A10 2.26273 0.00005 0.00001 0.00002 0.00003 2.26275 A11 1.99872 -0.00002 0.00003 -0.00002 0.00002 1.99873 A12 2.02174 -0.00003 -0.00004 -0.00000 -0.00004 2.02170 A13 2.03993 -0.00006 0.00000 -0.00006 -0.00005 2.03988 A14 2.14857 0.00006 0.00001 0.00007 0.00008 2.14864 A15 2.09469 -0.00000 -0.00001 -0.00001 -0.00002 2.09467 A16 2.10699 0.00001 -0.00002 0.00003 0.00001 2.10700 A17 2.07411 -0.00001 0.00003 -0.00005 -0.00002 2.07409 A18 2.10207 0.00000 -0.00001 0.00002 0.00001 2.10208 A19 2.12072 -0.00002 0.00006 -0.00004 0.00002 2.12074 A20 2.10752 0.00002 -0.00004 0.00008 0.00003 2.10755 A21 2.05494 -0.00000 -0.00002 -0.00003 -0.00005 2.05489 A22 2.01782 0.00001 -0.00004 -0.00000 -0.00004 2.01778 A23 1.95365 0.00000 -0.00015 -0.00006 -0.00021 1.95344 A24 1.86763 -0.00003 0.00018 -0.00007 0.00011 1.86774 A25 1.95270 -0.00001 -0.00007 -0.00015 -0.00021 1.95249 A26 1.86596 0.00002 -0.00003 0.00017 0.00014 1.86610 A27 1.78636 0.00002 0.00015 0.00015 0.00029 1.78665 A28 2.14315 0.00000 0.00003 0.00001 0.00004 2.14319 A29 2.04587 -0.00001 -0.00001 -0.00004 -0.00004 2.04582 A30 2.09416 0.00001 -0.00002 0.00003 0.00001 2.09417 A31 2.08271 0.00001 -0.00002 0.00002 -0.00000 2.08270 A32 2.08222 0.00001 -0.00002 0.00006 0.00004 2.08226 A33 2.11824 -0.00002 0.00004 -0.00007 -0.00003 2.11821 D1 1.05101 0.00000 -0.00640 0.00004 -0.00636 1.04464 D2 -2.08908 -0.00002 -0.00699 -0.00020 -0.00718 -2.09626 D3 -3.13546 0.00001 -0.00564 0.00006 -0.00558 -3.14104 D4 0.00764 -0.00001 -0.00622 -0.00018 -0.00640 0.00124 D5 -1.03707 0.00000 -0.00640 0.00006 -0.00634 -1.04342 D6 2.10603 -0.00002 -0.00699 -0.00018 -0.00716 2.09887 D7 3.13830 -0.00000 -0.00138 0.00023 -0.00116 3.13715 D8 -0.00126 -0.00001 -0.00210 0.00006 -0.00204 -0.00329 D9 -0.00470 0.00001 -0.00084 0.00045 -0.00039 -0.00509 D10 3.13892 0.00000 -0.00155 0.00028 -0.00127 3.13765 D11 -3.14091 0.00000 -0.00067 0.00019 -0.00049 -3.14139 D12 -0.00174 0.00000 -0.00095 0.00036 -0.00059 -0.00233 D13 -0.00137 0.00001 0.00005 0.00035 0.00040 -0.00096 D14 3.13780 0.00002 -0.00023 0.00053 0.00030 3.13810 D15 3.12176 0.00000 0.00001 0.00006 0.00007 3.12183 D16 -0.01352 0.00001 -0.00046 0.00045 -0.00001 -0.01354 D17 -0.01749 -0.00000 0.00028 -0.00011 0.00017 -0.01732 D18 3.13042 0.00001 -0.00020 0.00028 0.00008 3.13050 D19 -3.12190 -0.00000 0.00027 -0.00027 -0.00000 -3.12190 D20 0.01357 0.00001 0.00008 0.00026 0.00034 0.01391 D21 0.01720 -0.00000 -0.00002 -0.00009 -0.00011 0.01709 D22 -3.13053 0.00001 -0.00021 0.00044 0.00024 -3.13029 D23 -0.00156 0.00000 -0.00029 0.00018 -0.00011 -0.00167 D24 -3.13846 -0.00000 -0.00034 0.00019 -0.00015 -3.13861 D25 3.13362 -0.00001 0.00019 -0.00022 -0.00003 3.13359 D26 -0.00328 -0.00001 0.00015 -0.00021 -0.00006 -0.00335 D27 0.01935 0.00000 0.00006 -0.00005 0.00000 0.01935 D28 2.28285 -0.00001 -0.00022 -0.00032 -0.00054 2.28231 D29 -2.05664 -0.00001 -0.00001 -0.00021 -0.00023 -2.05687 D30 -3.12679 0.00001 0.00010 -0.00006 0.00004 -3.12676 D31 -0.86329 -0.00001 -0.00017 -0.00033 -0.00050 -0.86380 D32 1.08040 -0.00000 0.00003 -0.00023 -0.00020 1.08021 D33 -0.01967 -0.00000 0.00021 -0.00015 0.00006 -0.01962 D34 3.12564 0.00000 0.00018 -0.00013 0.00005 3.12569 D35 -2.28363 0.00000 0.00052 0.00007 0.00060 -2.28304 D36 0.86168 0.00001 0.00050 0.00009 0.00059 0.86227 D37 2.05723 -0.00002 0.00040 -0.00012 0.00028 2.05751 D38 -1.08064 -0.00001 0.00037 -0.00010 0.00027 -1.08037 D39 0.00189 0.00000 -0.00023 0.00022 -0.00001 0.00189 D40 -3.13344 -0.00001 -0.00003 -0.00033 -0.00036 -3.13379 D41 3.13967 -0.00000 -0.00020 0.00020 0.00000 3.13967 D42 0.00433 -0.00001 -0.00000 -0.00035 -0.00035 0.00399 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.013360 0.001800 NO RMS Displacement 0.002455 0.001200 NO Predicted change in Energy=-1.755343D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063943 -0.039977 -0.024577 2 6 0 -0.090449 -0.210321 1.457202 3 7 0 1.083683 0.234084 2.199553 4 6 0 1.307771 0.240442 3.518892 5 6 0 2.582419 0.747423 3.960805 6 6 0 2.880061 0.810206 5.270596 7 6 0 1.922371 0.368829 6.300102 8 6 0 0.644255 -0.162287 5.795075 9 6 0 0.347114 -0.224624 4.480102 10 1 0 -0.598222 -0.611140 4.136430 11 1 0 -0.073130 -0.508440 6.529262 12 1 0 2.384592 -0.304448 7.025109 13 35 0 1.483927 1.978685 7.425356 14 1 0 3.836652 1.193635 5.603348 15 1 0 3.297162 1.083740 3.218453 16 1 0 1.837044 0.590624 1.621540 17 8 0 -1.042478 -0.654301 2.025511 18 1 0 0.918550 -0.615419 -0.391867 19 1 0 -0.842405 -0.388464 -0.512155 20 1 0 0.231174 1.011205 -0.276400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499508 0.000000 3 N 2.462059 1.458482 0.000000 4 C 3.765888 2.531555 1.338249 0.000000 5 C 4.779748 3.785436 2.368910 1.441196 0.000000 6 C 6.057407 4.940382 3.604191 2.421816 1.344650 7 C 6.604728 5.276414 4.187607 2.851201 2.459941 8 C 5.849792 4.399914 3.643897 2.404881 2.819327 9 C 4.517345 3.054438 2.440051 1.436340 2.492215 10 H 4.251901 2.756220 2.700870 2.177005 3.463094 11 H 6.571990 5.080843 4.542680 3.395591 3.902065 12 H 7.426535 6.093953 5.026765 3.708100 3.245848 13 Br 7.848111 6.548990 5.523843 4.279367 3.837422 14 H 6.886847 5.880794 4.481673 3.413030 2.114273 15 H 4.715261 4.031440 2.580613 2.181535 1.083999 16 H 2.500249 2.093741 1.014284 2.000675 2.460148 17 O 2.409237 1.194341 2.310861 2.924794 4.341667 18 H 1.093795 2.145050 2.732103 4.022192 4.855055 19 H 1.086575 2.115548 3.383895 4.611738 5.746916 20 H 1.093784 2.144981 2.731489 4.019624 4.853024 6 7 8 9 10 6 C 0.000000 7 C 1.473726 0.000000 8 C 2.493923 1.473336 0.000000 9 C 2.848083 2.479117 1.349568 0.000000 10 H 3.924922 3.463410 2.120453 1.077574 0.000000 11 H 3.470506 2.191835 1.083279 2.110975 2.451920 12 H 2.136881 1.092055 2.135876 3.261096 4.163616 13 Br 2.820909 2.012478 2.818976 3.849862 4.675422 14 H 1.082962 2.197780 3.473713 3.930650 5.007710 15 H 2.111891 3.449306 3.902497 3.465019 4.346184 16 H 3.801540 4.684593 4.405453 3.325041 3.701273 17 O 5.297327 5.301816 4.158937 2.853175 2.157592 18 H 6.159823 6.838045 6.209575 4.920909 4.775572 19 H 6.980958 7.390828 6.484017 5.134631 4.660317 20 H 6.150298 6.820789 6.197623 4.915793 4.774198 11 12 13 14 15 11 H 0.000000 12 H 2.515527 0.000000 13 Br 3.068095 2.486784 0.000000 14 H 4.363573 2.524705 3.077552 0.000000 15 H 4.985516 4.153370 4.667631 2.447622 0.000000 16 H 5.379818 5.504500 5.977933 4.496315 2.219288 17 O 4.609195 6.071506 6.517182 6.326270 4.824560 18 H 6.992632 7.566870 8.255786 6.908734 4.645358 19 H 7.084330 8.199446 8.603447 7.861043 5.763752 20 H 6.979896 7.725294 7.862725 6.899579 4.649682 16 17 18 19 20 16 H 0.000000 17 O 3.163017 0.000000 18 H 2.520314 3.113014 0.000000 19 H 3.562403 2.559384 1.779590 0.000000 20 H 2.521484 3.113662 1.769668 1.779670 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.850780 0.315291 -0.622834 2 6 0 3.563280 -0.327904 -0.201923 3 7 0 2.466744 0.627575 -0.093136 4 6 0 1.188498 0.425210 0.247520 5 6 0 0.328402 1.581463 0.266488 6 6 0 -0.974857 1.463185 0.575696 7 6 0 -1.573269 0.156862 0.903249 8 6 0 -0.646848 -0.988714 0.892331 9 6 0 0.660967 -0.868257 0.581776 10 1 0 1.316666 -1.723339 0.574115 11 1 0 -1.056313 -1.959452 1.144323 12 1 0 -2.160365 0.196482 1.823213 13 35 0 -2.978395 -0.212921 -0.489213 14 1 0 -1.622219 2.331281 0.587427 15 1 0 0.748916 2.549965 0.021079 16 1 0 2.719857 1.585348 -0.310797 17 8 0 3.391808 -1.486289 0.033007 18 1 0 5.154462 1.078770 0.099153 19 1 0 5.619579 -0.450131 -0.683833 20 1 0 4.739841 0.797786 -1.598157 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4057631 0.3107629 0.2947219 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 816.4434972698 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 377 RedAO= T EigKep= 1.52D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147290/Gau-2840991.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000089 -0.000003 -0.000010 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3014.26072212 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004876 -0.000005053 0.000002624 2 6 -0.000072876 -0.000048238 -0.000040990 3 7 0.000066674 0.000034375 0.000014940 4 6 -0.000092744 -0.000035459 0.000060285 5 6 0.000034575 -0.000026535 0.000007395 6 6 0.000023068 0.000049556 -0.000004193 7 6 -0.000032619 0.000020649 0.000020143 8 6 -0.000000273 -0.000026361 0.000015286 9 6 0.000052131 0.000036271 -0.000072396 10 1 0.000005557 -0.000004327 0.000012767 11 1 0.000006090 0.000003581 -0.000001245 12 1 -0.000003593 -0.000012799 0.000002342 13 35 0.000019305 -0.000016860 -0.000023849 14 1 -0.000009123 -0.000006915 0.000002854 15 1 -0.000013593 0.000017601 -0.000001163 16 1 -0.000001866 -0.000008485 0.000005417 17 8 0.000011371 0.000022009 -0.000009542 18 1 -0.000003411 0.000006578 -0.000000266 19 1 0.000008532 0.000001053 0.000004843 20 1 -0.000002083 -0.000000640 0.000004746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092744 RMS 0.000028599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072399 RMS 0.000014965 Search for a local minimum. Step number 17 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 9 10 11 12 13 14 15 16 17 DE= -2.46D-07 DEPred=-1.76D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.63D-02 DXMaxT set to 7.51D-01 ITU= 0 0 0 0 1 1 1 1 1 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00071 0.00485 0.01065 0.01381 0.01570 Eigenvalues --- 0.01699 0.01781 0.02065 0.02189 0.02558 Eigenvalues --- 0.02697 0.02983 0.03621 0.03717 0.06292 Eigenvalues --- 0.07063 0.07232 0.11603 0.15142 0.15846 Eigenvalues --- 0.15960 0.16001 0.16004 0.16011 0.16016 Eigenvalues --- 0.16117 0.17417 0.18368 0.22072 0.22419 Eigenvalues --- 0.23171 0.23635 0.24395 0.25029 0.29027 Eigenvalues --- 0.30603 0.31178 0.32085 0.32147 0.32209 Eigenvalues --- 0.32688 0.33206 0.33236 0.33751 0.34988 Eigenvalues --- 0.38215 0.40769 0.44639 0.48329 0.50664 Eigenvalues --- 0.56512 0.57772 0.64384 0.99660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.14258000D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.79459 -1.16611 0.37152 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00067586 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83366 -0.00001 -0.00002 -0.00002 -0.00004 2.83362 R2 2.06697 -0.00001 -0.00003 -0.00001 -0.00004 2.06693 R3 2.05333 -0.00001 0.00000 -0.00002 -0.00002 2.05331 R4 2.06695 -0.00000 0.00003 -0.00000 0.00002 2.06697 R5 2.75613 0.00007 0.00010 0.00008 0.00019 2.75632 R6 2.25698 -0.00002 -0.00002 -0.00001 -0.00003 2.25694 R7 2.52892 0.00002 0.00004 -0.00004 -0.00000 2.52892 R8 1.91672 -0.00001 -0.00001 -0.00001 -0.00001 1.91670 R9 2.72347 0.00003 0.00002 0.00003 0.00005 2.72352 R10 2.71429 -0.00007 -0.00006 -0.00009 -0.00015 2.71414 R11 2.54102 -0.00000 0.00001 -0.00001 -0.00001 2.54101 R12 2.04846 -0.00000 -0.00001 0.00000 -0.00001 2.04845 R13 2.78494 0.00001 0.00002 0.00004 0.00006 2.78500 R14 2.04650 -0.00001 -0.00000 -0.00002 -0.00002 2.04648 R15 2.78420 -0.00000 -0.00001 0.00001 -0.00000 2.78420 R16 2.06369 0.00001 0.00003 0.00002 0.00005 2.06374 R17 3.80303 -0.00003 -0.00025 -0.00009 -0.00034 3.80269 R18 2.55031 0.00002 0.00002 -0.00000 0.00002 2.55033 R19 2.04710 -0.00001 0.00000 -0.00001 -0.00001 2.04709 R20 2.03632 -0.00001 -0.00001 0.00000 -0.00001 2.03631 A1 1.93104 0.00001 0.00025 0.00001 0.00026 1.93131 A2 1.89769 -0.00000 0.00002 -0.00001 0.00000 1.89770 A3 1.93096 -0.00001 -0.00028 -0.00001 -0.00029 1.93067 A4 1.90955 -0.00000 0.00009 0.00000 0.00010 1.90965 A5 1.88477 0.00000 0.00000 -0.00000 0.00000 1.88477 A6 1.90970 0.00000 -0.00008 0.00000 -0.00008 1.90962 A7 1.96651 -0.00002 -0.00002 -0.00004 -0.00006 1.96645 A8 2.20745 0.00001 0.00003 0.00004 0.00007 2.20752 A9 2.10922 0.00001 -0.00001 -0.00000 -0.00001 2.10921 A10 2.26275 0.00002 0.00002 -0.00001 0.00001 2.26277 A11 1.99873 -0.00001 0.00000 0.00001 0.00001 1.99874 A12 2.02170 -0.00001 -0.00002 -0.00001 -0.00003 2.02167 A13 2.03988 -0.00004 -0.00006 -0.00005 -0.00011 2.03977 A14 2.14864 0.00003 0.00007 0.00002 0.00009 2.14873 A15 2.09467 0.00000 -0.00001 0.00003 0.00002 2.09468 A16 2.10700 0.00001 0.00002 -0.00000 0.00002 2.10702 A17 2.07409 -0.00001 -0.00003 -0.00002 -0.00006 2.07404 A18 2.10208 0.00000 0.00001 0.00002 0.00003 2.10211 A19 2.12074 -0.00002 -0.00002 -0.00003 -0.00005 2.12069 A20 2.10755 0.00002 0.00005 0.00003 0.00008 2.10763 A21 2.05489 0.00000 -0.00003 0.00001 -0.00003 2.05486 A22 2.01778 0.00000 -0.00001 0.00002 0.00000 2.01778 A23 1.95344 0.00001 -0.00009 0.00003 -0.00006 1.95338 A24 1.86774 -0.00003 -0.00001 -0.00007 -0.00007 1.86766 A25 1.95249 -0.00001 -0.00014 -0.00005 -0.00019 1.95230 A26 1.86610 0.00002 0.00013 0.00008 0.00021 1.86631 A27 1.78665 0.00001 0.00018 -0.00002 0.00016 1.78682 A28 2.14319 -0.00000 0.00001 -0.00001 0.00000 2.14319 A29 2.04582 -0.00000 -0.00003 0.00000 -0.00003 2.04579 A30 2.09417 0.00000 0.00002 0.00001 0.00003 2.09420 A31 2.08270 0.00001 0.00001 0.00000 0.00001 2.08271 A32 2.08226 0.00001 0.00005 0.00003 0.00008 2.08234 A33 2.11821 -0.00001 -0.00005 -0.00003 -0.00009 2.11812 D1 1.04464 0.00000 -0.00213 -0.00002 -0.00216 1.04249 D2 -2.09626 -0.00001 -0.00256 -0.00005 -0.00260 -2.09886 D3 -3.14104 0.00000 -0.00185 -0.00002 -0.00187 3.14027 D4 0.00124 -0.00000 -0.00228 -0.00004 -0.00232 -0.00108 D5 -1.04342 0.00000 -0.00212 -0.00003 -0.00215 -1.04556 D6 2.09887 -0.00001 -0.00254 -0.00005 -0.00259 2.09628 D7 3.13715 0.00000 -0.00028 0.00014 -0.00014 3.13701 D8 -0.00329 -0.00000 -0.00071 0.00032 -0.00040 -0.00369 D9 -0.00509 0.00001 0.00012 0.00016 0.00028 -0.00481 D10 3.13765 0.00001 -0.00031 0.00034 0.00002 3.13767 D11 -3.14139 0.00001 -0.00007 0.00041 0.00035 -3.14105 D12 -0.00233 0.00001 -0.00004 0.00035 0.00031 -0.00202 D13 -0.00096 0.00001 0.00037 0.00024 0.00061 -0.00035 D14 3.13810 0.00001 0.00041 0.00017 0.00057 3.13868 D15 3.12183 -0.00000 0.00004 -0.00016 -0.00012 3.12171 D16 -0.01354 0.00001 0.00022 0.00013 0.00035 -0.01319 D17 -0.01732 -0.00000 0.00001 -0.00010 -0.00009 -0.01741 D18 3.13050 0.00001 0.00018 0.00019 0.00038 3.13088 D19 -3.12190 -0.00000 -0.00012 0.00008 -0.00004 -3.12193 D20 0.01391 0.00000 0.00024 -0.00019 0.00005 0.01395 D21 0.01709 -0.00000 -0.00008 0.00001 -0.00007 0.01702 D22 -3.13029 0.00000 0.00027 -0.00026 0.00001 -3.13028 D23 -0.00167 0.00000 0.00004 0.00019 0.00023 -0.00144 D24 -3.13861 -0.00000 0.00003 0.00006 0.00009 -3.13852 D25 3.13359 -0.00001 -0.00013 -0.00011 -0.00024 3.13335 D26 -0.00335 -0.00001 -0.00015 -0.00023 -0.00038 -0.00373 D27 0.01935 -0.00000 -0.00003 -0.00019 -0.00022 0.01914 D28 2.28231 -0.00001 -0.00034 -0.00022 -0.00055 2.28176 D29 -2.05687 -0.00001 -0.00017 -0.00026 -0.00043 -2.05730 D30 -3.12676 0.00000 -0.00001 -0.00007 -0.00008 -3.12684 D31 -0.86380 -0.00000 -0.00032 -0.00010 -0.00042 -0.86421 D32 1.08021 -0.00001 -0.00016 -0.00014 -0.00030 1.07991 D33 -0.01962 0.00000 -0.00004 0.00010 0.00006 -0.01956 D34 3.12569 0.00000 -0.00003 0.00012 0.00008 3.12577 D35 -2.28304 -0.00000 0.00024 0.00009 0.00033 -2.28271 D36 0.86227 0.00000 0.00025 0.00010 0.00035 0.86262 D37 2.05751 -0.00002 0.00003 0.00009 0.00012 2.05762 D38 -1.08037 -0.00001 0.00004 0.00010 0.00014 -1.08023 D39 0.00189 0.00000 0.00010 -0.00002 0.00008 0.00197 D40 -3.13379 -0.00000 -0.00026 0.00026 -0.00001 -3.13380 D41 3.13967 -0.00000 0.00009 -0.00003 0.00005 3.13972 D42 0.00399 -0.00001 -0.00028 0.00024 -0.00003 0.00395 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003191 0.001800 NO RMS Displacement 0.000676 0.001200 YES Predicted change in Energy=-5.411014D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064033 -0.039972 -0.024614 2 6 0 -0.090589 -0.210256 1.457126 3 7 0 1.083735 0.233783 2.199586 4 6 0 1.307708 0.240232 3.518944 5 6 0 2.582423 0.747182 3.960788 6 6 0 2.880052 0.810242 5.270564 7 6 0 1.922341 0.368918 6.300118 8 6 0 0.644195 -0.162163 5.795130 9 6 0 0.347046 -0.224585 4.480153 10 1 0 -0.598330 -0.611094 4.136602 11 1 0 -0.073196 -0.508187 6.529365 12 1 0 2.384533 -0.304637 7.024925 13 35 0 1.484422 1.978668 7.425407 14 1 0 3.836615 1.193706 5.603320 15 1 0 3.297016 1.083640 3.218361 16 1 0 1.837400 0.589704 1.621602 17 8 0 -1.042955 -0.653482 2.025420 18 1 0 0.919722 -0.613877 -0.391727 19 1 0 -0.841626 -0.389904 -0.512422 20 1 0 0.229486 1.011534 -0.276311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499487 0.000000 3 N 2.462073 1.458580 0.000000 4 C 3.765906 2.531652 1.338248 0.000000 5 C 4.779679 3.785498 2.368855 1.441222 0.000000 6 C 6.057371 4.940489 3.604159 2.421849 1.344646 7 C 6.604751 5.276542 4.187586 2.851186 2.459930 8 C 5.849867 4.400057 3.643886 2.404828 2.819299 9 C 4.517423 3.054574 2.440040 1.436263 2.492184 10 H 4.252132 2.756459 2.700961 2.176980 3.463093 11 H 6.572116 5.081011 4.542686 3.395536 3.902032 12 H 7.426357 6.093892 5.026516 3.707875 3.245677 13 Br 7.848263 6.549230 5.523981 4.279467 3.837414 14 H 6.886798 5.880898 4.481652 3.413079 2.114307 15 H 4.715037 4.031375 2.580459 2.181521 1.083995 16 H 2.500270 2.093831 1.014276 2.000652 2.460010 17 O 2.409244 1.194323 2.310927 2.924886 4.341759 18 H 1.093775 2.145203 2.731361 4.021614 4.854013 19 H 1.086566 2.115526 3.383931 4.611791 5.746884 20 H 1.093796 2.144766 2.732161 4.020127 4.853782 6 7 8 9 10 6 C 0.000000 7 C 1.473756 0.000000 8 C 2.493952 1.473336 0.000000 9 C 2.848111 2.479127 1.349577 0.000000 10 H 3.924947 3.463381 2.120406 1.077568 0.000000 11 H 3.470519 2.191811 1.083274 2.110996 2.451871 12 H 2.136885 1.092082 2.135760 3.260924 4.163387 13 Br 2.820700 2.012298 2.819032 3.849996 4.675570 14 H 1.082952 2.197782 3.473718 3.930668 5.007725 15 H 2.111906 3.449317 3.902464 3.464953 4.346149 16 H 3.801406 4.684493 4.405381 3.324987 3.701341 17 O 5.297493 5.302012 4.159157 2.853379 2.157911 18 H 6.158941 6.837538 6.209442 4.920846 4.776009 19 H 6.980985 7.390942 6.484191 5.134790 4.660637 20 H 6.150922 6.821153 6.197737 4.915868 4.774097 11 12 13 14 15 11 H 0.000000 12 H 2.515440 0.000000 13 Br 3.068145 2.486779 0.000000 14 H 4.363556 2.524785 3.077170 0.000000 15 H 4.985478 4.153297 4.667527 2.447716 0.000000 16 H 5.379766 5.504098 5.978123 4.496194 2.219029 17 O 4.609455 6.071608 6.517339 6.326427 4.824526 18 H 6.992752 7.566243 8.255166 6.907692 4.643902 19 H 7.084578 8.199205 8.604054 7.861047 5.763543 20 H 6.979856 7.725579 7.862993 6.900335 4.650556 16 17 18 19 20 16 H 0.000000 17 O 3.163072 0.000000 18 H 2.518777 3.113883 0.000000 19 H 3.562425 2.559423 1.779628 0.000000 20 H 2.522975 3.112771 1.769663 1.779622 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.850847 0.315501 -0.622660 2 6 0 3.563442 -0.327902 -0.201851 3 7 0 2.466798 0.627577 -0.092826 4 6 0 1.188534 0.425088 0.247686 5 6 0 0.328421 1.581364 0.266486 6 6 0 -0.974909 1.463103 0.575389 7 6 0 -1.573306 0.156767 0.903054 8 6 0 -0.646850 -0.988781 0.892305 9 6 0 0.661001 -0.868311 0.581868 10 1 0 1.316651 -1.723425 0.574363 11 1 0 -1.056345 -1.959499 1.144305 12 1 0 -2.160173 0.196450 1.823192 13 35 0 -2.978472 -0.212855 -0.489149 14 1 0 -1.622334 2.331143 0.586927 15 1 0 0.748947 2.549777 0.020766 16 1 0 2.719941 1.585459 -0.309937 17 8 0 3.391910 -1.486392 0.032429 18 1 0 5.153580 1.080409 0.098181 19 1 0 5.620164 -0.449518 -0.682010 20 1 0 4.740132 0.796253 -1.598882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4059761 0.3107515 0.2947089 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 816.4445689360 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 377 RedAO= T EigKep= 1.52D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147290/Gau-2840991.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000014 0.000000 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3014.26072222 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004442 -0.000005153 0.000000474 2 6 -0.000040634 -0.000012777 -0.000018168 3 7 0.000032821 -0.000001511 0.000008187 4 6 -0.000042357 -0.000006268 0.000022418 5 6 0.000020100 -0.000007130 0.000012938 6 6 0.000010510 0.000013754 -0.000007990 7 6 -0.000003273 -0.000008353 0.000006285 8 6 -0.000003259 -0.000009867 0.000005896 9 6 0.000020217 0.000015552 -0.000032477 10 1 0.000000761 -0.000004317 0.000002753 11 1 0.000002385 -0.000000170 -0.000001618 12 1 -0.000002983 0.000001287 0.000000491 13 35 0.000003152 0.000003833 -0.000000755 14 1 -0.000004869 0.000000414 0.000000430 15 1 -0.000004402 0.000007390 -0.000000237 16 1 -0.000005117 0.000003125 0.000000349 17 8 0.000010648 0.000007861 -0.000000558 18 1 -0.000000498 0.000002548 0.000000065 19 1 0.000003395 0.000000605 0.000000950 20 1 -0.000001039 -0.000000823 0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042357 RMS 0.000012268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031175 RMS 0.000005880 Search for a local minimum. Step number 18 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 9 10 11 12 13 14 15 16 17 18 DE= -9.09D-08 DEPred=-5.41D-08 R= 1.68D+00 Trust test= 1.68D+00 RLast= 5.92D-03 DXMaxT set to 7.51D-01 ITU= 0 0 0 0 0 1 1 1 1 1 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00069 0.00489 0.01037 0.01295 0.01550 Eigenvalues --- 0.01699 0.01785 0.02029 0.02186 0.02550 Eigenvalues --- 0.02709 0.02737 0.03696 0.03862 0.06254 Eigenvalues --- 0.07050 0.07232 0.11575 0.15105 0.15447 Eigenvalues --- 0.15884 0.16000 0.16008 0.16010 0.16022 Eigenvalues --- 0.16128 0.16590 0.18424 0.22091 0.22243 Eigenvalues --- 0.23121 0.23783 0.23829 0.25057 0.29323 Eigenvalues --- 0.30566 0.31191 0.32106 0.32147 0.32251 Eigenvalues --- 0.32691 0.33200 0.33217 0.33770 0.34928 Eigenvalues --- 0.37665 0.41820 0.44650 0.46826 0.48498 Eigenvalues --- 0.53739 0.56642 0.66896 0.99488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.31653814D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.41874 -0.49887 0.08013 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021695 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83362 -0.00000 -0.00002 0.00000 -0.00001 2.83360 R2 2.06693 -0.00000 -0.00001 -0.00000 -0.00001 2.06692 R3 2.05331 -0.00000 -0.00001 0.00000 -0.00001 2.05331 R4 2.06697 -0.00000 0.00000 -0.00000 0.00000 2.06698 R5 2.75632 0.00003 0.00007 0.00004 0.00011 2.75642 R6 2.25694 -0.00001 -0.00001 -0.00001 -0.00002 2.25692 R7 2.52892 0.00001 -0.00000 0.00002 0.00001 2.52894 R8 1.91670 -0.00000 -0.00001 -0.00000 -0.00001 1.91670 R9 2.72352 0.00002 0.00002 0.00003 0.00005 2.72357 R10 2.71414 -0.00003 -0.00006 -0.00002 -0.00009 2.71406 R11 2.54101 -0.00001 -0.00000 -0.00001 -0.00001 2.54100 R12 2.04845 -0.00000 -0.00000 -0.00000 -0.00000 2.04845 R13 2.78500 0.00001 0.00002 0.00001 0.00003 2.78502 R14 2.04648 -0.00000 -0.00001 -0.00000 -0.00001 2.04647 R15 2.78420 0.00000 -0.00000 0.00000 0.00000 2.78420 R16 2.06374 -0.00000 0.00002 -0.00001 0.00000 2.06374 R17 3.80269 0.00000 -0.00011 0.00006 -0.00005 3.80264 R18 2.55033 0.00001 0.00001 0.00002 0.00002 2.55035 R19 2.04709 -0.00000 -0.00000 -0.00000 -0.00001 2.04709 R20 2.03631 -0.00000 -0.00000 0.00000 -0.00000 2.03631 A1 1.93131 0.00000 0.00005 -0.00001 0.00005 1.93135 A2 1.89770 0.00000 0.00000 0.00001 0.00001 1.89771 A3 1.93067 -0.00000 -0.00006 0.00000 -0.00006 1.93062 A4 1.90965 -0.00000 0.00002 0.00000 0.00002 1.90968 A5 1.88477 -0.00000 0.00000 -0.00000 -0.00000 1.88477 A6 1.90962 -0.00000 -0.00001 -0.00001 -0.00002 1.90960 A7 1.96645 -0.00000 -0.00002 -0.00000 -0.00003 1.96642 A8 2.20752 0.00001 0.00003 0.00002 0.00005 2.20757 A9 2.10921 -0.00000 -0.00000 -0.00002 -0.00002 2.10919 A10 2.26277 0.00000 0.00000 -0.00000 -0.00000 2.26277 A11 1.99874 -0.00000 0.00000 -0.00001 -0.00001 1.99874 A12 2.02167 0.00000 -0.00001 0.00002 0.00001 2.02168 A13 2.03977 -0.00000 -0.00004 0.00002 -0.00002 2.03975 A14 2.14873 0.00000 0.00003 -0.00001 0.00002 2.14875 A15 2.09468 0.00000 0.00001 -0.00001 0.00000 2.09469 A16 2.10702 0.00000 0.00001 0.00001 0.00001 2.10703 A17 2.07404 -0.00000 -0.00002 -0.00001 -0.00003 2.07401 A18 2.10211 0.00000 0.00001 0.00000 0.00001 2.10212 A19 2.12069 -0.00001 -0.00002 -0.00000 -0.00002 2.12066 A20 2.10763 0.00000 0.00003 0.00001 0.00004 2.10766 A21 2.05486 0.00000 -0.00001 -0.00000 -0.00001 2.05485 A22 2.01778 -0.00000 0.00000 -0.00001 -0.00000 2.01778 A23 1.95338 0.00000 -0.00001 0.00002 0.00001 1.95339 A24 1.86766 -0.00001 -0.00004 -0.00003 -0.00007 1.86760 A25 1.95230 -0.00000 -0.00006 0.00002 -0.00005 1.95225 A26 1.86631 0.00001 0.00008 -0.00000 0.00007 1.86638 A27 1.78682 0.00000 0.00004 -0.00001 0.00004 1.78685 A28 2.14319 0.00000 -0.00000 0.00000 0.00000 2.14319 A29 2.04579 -0.00000 -0.00001 -0.00000 -0.00001 2.04578 A30 2.09420 0.00000 0.00001 -0.00000 0.00001 2.09421 A31 2.08271 0.00000 0.00000 0.00000 0.00001 2.08272 A32 2.08234 0.00000 0.00003 0.00001 0.00004 2.08237 A33 2.11812 -0.00000 -0.00003 -0.00001 -0.00004 2.11808 D1 1.04249 -0.00000 -0.00039 -0.00005 -0.00044 1.04204 D2 -2.09886 -0.00000 -0.00051 -0.00001 -0.00052 -2.09938 D3 3.14027 0.00000 -0.00034 -0.00004 -0.00038 3.13989 D4 -0.00108 0.00000 -0.00046 0.00000 -0.00046 -0.00153 D5 -1.04556 -0.00000 -0.00039 -0.00004 -0.00043 -1.04600 D6 2.09628 -0.00000 -0.00051 0.00000 -0.00051 2.09577 D7 3.13701 0.00000 0.00004 0.00009 0.00013 3.13714 D8 -0.00369 0.00000 -0.00000 0.00028 0.00028 -0.00342 D9 -0.00481 0.00000 0.00015 0.00005 0.00020 -0.00461 D10 3.13767 0.00000 0.00011 0.00024 0.00035 3.13802 D11 -3.14105 0.00000 0.00018 0.00008 0.00027 -3.14078 D12 -0.00202 0.00000 0.00018 0.00022 0.00040 -0.00162 D13 -0.00035 -0.00000 0.00022 -0.00010 0.00012 -0.00023 D14 3.13868 0.00000 0.00022 0.00003 0.00025 3.13892 D15 3.12171 0.00000 -0.00006 0.00010 0.00005 3.12176 D16 -0.01319 0.00000 0.00015 0.00014 0.00029 -0.01290 D17 -0.01741 -0.00000 -0.00005 -0.00003 -0.00008 -0.01748 D18 3.13088 0.00000 0.00015 0.00001 0.00016 3.13105 D19 -3.12193 -0.00000 -0.00001 -0.00014 -0.00015 -3.12208 D20 0.01395 -0.00000 -0.00001 0.00003 0.00002 0.01398 D21 0.01702 0.00000 -0.00002 0.00000 -0.00002 0.01700 D22 -3.13028 0.00000 -0.00001 0.00017 0.00015 -3.13012 D23 -0.00144 0.00000 0.00011 -0.00002 0.00009 -0.00135 D24 -3.13852 0.00000 0.00005 0.00009 0.00014 -3.13838 D25 3.13335 -0.00000 -0.00010 -0.00006 -0.00016 3.13319 D26 -0.00373 -0.00000 -0.00015 0.00004 -0.00011 -0.00384 D27 0.01914 -0.00000 -0.00009 0.00008 -0.00001 0.01913 D28 2.28176 -0.00000 -0.00019 0.00012 -0.00007 2.28169 D29 -2.05730 -0.00000 -0.00016 0.00011 -0.00006 -2.05736 D30 -3.12684 -0.00000 -0.00004 -0.00002 -0.00006 -3.12689 D31 -0.86421 -0.00000 -0.00013 0.00002 -0.00012 -0.86433 D32 1.07991 -0.00000 -0.00011 0.00001 -0.00010 1.07981 D33 -0.01956 0.00000 0.00002 -0.00011 -0.00009 -0.01965 D34 3.12577 0.00000 0.00003 -0.00012 -0.00009 3.12568 D35 -2.28271 -0.00000 0.00009 -0.00015 -0.00006 -2.28276 D36 0.86262 -0.00000 0.00010 -0.00016 -0.00006 0.86257 D37 2.05762 -0.00001 0.00003 -0.00015 -0.00012 2.05750 D38 -1.08023 -0.00000 0.00004 -0.00016 -0.00012 -1.08035 D39 0.00197 0.00000 0.00003 0.00007 0.00010 0.00207 D40 -3.13380 -0.00000 0.00003 -0.00010 -0.00008 -3.13388 D41 3.13972 -0.00000 0.00002 0.00008 0.00010 3.13982 D42 0.00395 -0.00000 0.00001 -0.00009 -0.00007 0.00388 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001443 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-1.150374D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4995 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0938 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0866 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4586 -DE/DX = 0.0 ! ! R6 R(2,17) 1.1943 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3382 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0143 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4412 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4363 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3446 -DE/DX = 0.0 ! ! R12 R(5,15) 1.084 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4738 -DE/DX = 0.0 ! ! R14 R(6,14) 1.083 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4733 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0921 -DE/DX = 0.0 ! ! R17 R(7,13) 2.0123 -DE/DX = 0.0 ! ! R18 R(8,9) 1.3496 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0833 -DE/DX = 0.0 ! ! R20 R(9,10) 1.0776 -DE/DX = 0.0 ! ! A1 A(2,1,18) 110.6557 -DE/DX = 0.0 ! ! A2 A(2,1,19) 108.7301 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.6194 -DE/DX = 0.0 ! ! A4 A(18,1,19) 109.415 -DE/DX = 0.0 ! ! A5 A(18,1,20) 107.9894 -DE/DX = 0.0 ! ! A6 A(19,1,20) 109.4129 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6694 -DE/DX = 0.0 ! ! A8 A(1,2,17) 126.4818 -DE/DX = 0.0 ! ! A9 A(3,2,17) 120.8488 -DE/DX = 0.0 ! ! A10 A(2,3,4) 129.6471 -DE/DX = 0.0 ! ! A11 A(2,3,16) 114.5196 -DE/DX = 0.0 ! ! A12 A(4,3,16) 115.8333 -DE/DX = 0.0 ! ! A13 A(3,4,5) 116.8702 -DE/DX = 0.0 ! ! A14 A(3,4,9) 123.1131 -DE/DX = 0.0 ! ! A15 A(5,4,9) 120.0165 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.7233 -DE/DX = 0.0 ! ! A17 A(4,5,15) 118.8335 -DE/DX = 0.0 ! ! A18 A(6,5,15) 120.4421 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.5064 -DE/DX = 0.0 ! ! A20 A(5,6,14) 120.7582 -DE/DX = 0.0 ! ! A21 A(7,6,14) 117.735 -DE/DX = 0.0 ! ! A22 A(6,7,8) 115.6105 -DE/DX = 0.0 ! ! A23 A(6,7,12) 111.9203 -DE/DX = 0.0 ! ! A24 A(6,7,13) 107.0092 -DE/DX = 0.0 ! ! A25 A(8,7,12) 111.8584 -DE/DX = 0.0 ! ! A26 A(8,7,13) 106.9317 -DE/DX = 0.0 ! ! A27 A(12,7,13) 102.377 -DE/DX = 0.0 ! ! A28 A(7,8,9) 122.7958 -DE/DX = 0.0 ! ! A29 A(7,8,11) 117.2152 -DE/DX = 0.0 ! ! A30 A(9,8,11) 119.9887 -DE/DX = 0.0 ! ! A31 A(4,9,8) 119.3305 -DE/DX = 0.0 ! ! A32 A(4,9,10) 119.3092 -DE/DX = 0.0 ! ! A33 A(8,9,10) 121.3595 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 59.7301 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) -120.2558 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 179.9243 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) -0.0616 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -59.9063 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) 120.1078 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.7375 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) -0.2115 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) -0.2757 -DE/DX = 0.0 ! ! D10 D(17,2,3,16) 179.7753 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -179.9687 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -0.1155 -DE/DX = 0.0 ! ! D13 D(16,3,4,5) -0.0202 -DE/DX = 0.0 ! ! D14 D(16,3,4,9) 179.833 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 178.8607 -DE/DX = 0.0 ! ! D16 D(3,4,5,15) -0.7558 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) -0.9973 -DE/DX = 0.0 ! ! D18 D(9,4,5,15) 179.3863 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) -178.8736 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) 0.7995 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 0.9751 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) -179.3517 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0825 -DE/DX = 0.0 ! ! D24 D(4,5,6,14) -179.824 -DE/DX = 0.0 ! ! D25 D(15,5,6,7) 179.5278 -DE/DX = 0.0 ! ! D26 D(15,5,6,14) -0.2137 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 1.0964 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) 130.7352 -DE/DX = 0.0 ! ! D29 D(5,6,7,13) -117.8747 -DE/DX = 0.0 ! ! D30 D(14,6,7,8) -179.1546 -DE/DX = 0.0 ! ! D31 D(14,6,7,12) -49.5158 -DE/DX = 0.0 ! ! D32 D(14,6,7,13) 61.8743 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -1.1207 -DE/DX = 0.0 ! ! D34 D(6,7,8,11) 179.0935 -DE/DX = 0.0 ! ! D35 D(12,7,8,9) -130.7895 -DE/DX = 0.0 ! ! D36 D(12,7,8,11) 49.4248 -DE/DX = 0.0 ! ! D37 D(13,7,8,9) 117.8931 -DE/DX = 0.0 ! ! D38 D(13,7,8,11) -61.8926 -DE/DX = 0.0 ! ! D39 D(7,8,9,4) 0.1128 -DE/DX = 0.0 ! ! D40 D(7,8,9,10) -179.5535 -DE/DX = 0.0 ! ! D41 D(11,8,9,4) 179.8928 -DE/DX = 0.0 ! ! D42 D(11,8,9,10) 0.2266 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064033 -0.039972 -0.024614 2 6 0 -0.090589 -0.210256 1.457126 3 7 0 1.083735 0.233783 2.199586 4 6 0 1.307708 0.240232 3.518944 5 6 0 2.582423 0.747182 3.960788 6 6 0 2.880052 0.810242 5.270564 7 6 0 1.922341 0.368918 6.300118 8 6 0 0.644195 -0.162163 5.795130 9 6 0 0.347046 -0.224585 4.480153 10 1 0 -0.598330 -0.611094 4.136602 11 1 0 -0.073196 -0.508187 6.529365 12 1 0 2.384533 -0.304637 7.024925 13 35 0 1.484422 1.978668 7.425407 14 1 0 3.836615 1.193706 5.603320 15 1 0 3.297016 1.083640 3.218361 16 1 0 1.837400 0.589704 1.621602 17 8 0 -1.042955 -0.653482 2.025420 18 1 0 0.919722 -0.613877 -0.391727 19 1 0 -0.841626 -0.389904 -0.512422 20 1 0 0.229486 1.011534 -0.276311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499487 0.000000 3 N 2.462073 1.458580 0.000000 4 C 3.765906 2.531652 1.338248 0.000000 5 C 4.779679 3.785498 2.368855 1.441222 0.000000 6 C 6.057371 4.940489 3.604159 2.421849 1.344646 7 C 6.604751 5.276542 4.187586 2.851186 2.459930 8 C 5.849867 4.400057 3.643886 2.404828 2.819299 9 C 4.517423 3.054574 2.440040 1.436263 2.492184 10 H 4.252132 2.756459 2.700961 2.176980 3.463093 11 H 6.572116 5.081011 4.542686 3.395536 3.902032 12 H 7.426357 6.093892 5.026516 3.707875 3.245677 13 Br 7.848263 6.549230 5.523981 4.279467 3.837414 14 H 6.886798 5.880898 4.481652 3.413079 2.114307 15 H 4.715037 4.031375 2.580459 2.181521 1.083995 16 H 2.500270 2.093831 1.014276 2.000652 2.460010 17 O 2.409244 1.194323 2.310927 2.924886 4.341759 18 H 1.093775 2.145203 2.731361 4.021614 4.854013 19 H 1.086566 2.115526 3.383931 4.611791 5.746884 20 H 1.093796 2.144766 2.732161 4.020127 4.853782 6 7 8 9 10 6 C 0.000000 7 C 1.473756 0.000000 8 C 2.493952 1.473336 0.000000 9 C 2.848111 2.479127 1.349577 0.000000 10 H 3.924947 3.463381 2.120406 1.077568 0.000000 11 H 3.470519 2.191811 1.083274 2.110996 2.451871 12 H 2.136885 1.092082 2.135760 3.260924 4.163387 13 Br 2.820700 2.012298 2.819032 3.849996 4.675570 14 H 1.082952 2.197782 3.473718 3.930668 5.007725 15 H 2.111906 3.449317 3.902464 3.464953 4.346149 16 H 3.801406 4.684493 4.405381 3.324987 3.701341 17 O 5.297493 5.302012 4.159157 2.853379 2.157911 18 H 6.158941 6.837538 6.209442 4.920846 4.776009 19 H 6.980985 7.390942 6.484191 5.134790 4.660637 20 H 6.150922 6.821153 6.197737 4.915868 4.774097 11 12 13 14 15 11 H 0.000000 12 H 2.515440 0.000000 13 Br 3.068145 2.486779 0.000000 14 H 4.363556 2.524785 3.077170 0.000000 15 H 4.985478 4.153297 4.667527 2.447716 0.000000 16 H 5.379766 5.504098 5.978123 4.496194 2.219029 17 O 4.609455 6.071608 6.517339 6.326427 4.824526 18 H 6.992752 7.566243 8.255166 6.907692 4.643902 19 H 7.084578 8.199205 8.604054 7.861047 5.763543 20 H 6.979856 7.725579 7.862993 6.900335 4.650556 16 17 18 19 20 16 H 0.000000 17 O 3.163072 0.000000 18 H 2.518777 3.113883 0.000000 19 H 3.562425 2.559423 1.779628 0.000000 20 H 2.522975 3.112771 1.769663 1.779622 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.850847 0.315501 -0.622660 2 6 0 3.563442 -0.327902 -0.201851 3 7 0 2.466798 0.627577 -0.092826 4 6 0 1.188534 0.425088 0.247686 5 6 0 0.328421 1.581364 0.266486 6 6 0 -0.974909 1.463103 0.575389 7 6 0 -1.573306 0.156767 0.903054 8 6 0 -0.646850 -0.988781 0.892305 9 6 0 0.661001 -0.868311 0.581868 10 1 0 1.316651 -1.723425 0.574363 11 1 0 -1.056345 -1.959499 1.144305 12 1 0 -2.160173 0.196450 1.823192 13 35 0 -2.978472 -0.212855 -0.489149 14 1 0 -1.622334 2.331143 0.586927 15 1 0 0.748947 2.549777 0.020766 16 1 0 2.719941 1.585459 -0.309937 17 8 0 3.391910 -1.486392 0.032429 18 1 0 5.153580 1.080409 0.098181 19 1 0 5.620164 -0.449518 -0.682010 20 1 0 4.740132 0.796253 -1.598882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4059761 0.3107515 0.2947089 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.96758 -62.62149 -56.44206 -56.43710 -56.43700 Alpha occ. eigenvalues -- -19.28739 -14.56352 -10.46675 -10.45682 -10.41140 Alpha occ. eigenvalues -- -10.38757 -10.38589 -10.37330 -10.36242 -10.32983 Alpha occ. eigenvalues -- -8.83961 -6.67275 -6.65705 -6.65668 -2.78245 Alpha occ. eigenvalues -- -2.77820 -2.77789 -2.76544 -2.76544 -1.24337 Alpha occ. eigenvalues -- -1.15684 -1.05513 -0.97366 -0.95808 -0.92392 Alpha occ. eigenvalues -- -0.88169 -0.82569 -0.81725 -0.75942 -0.73839 Alpha occ. eigenvalues -- -0.69051 -0.66829 -0.64022 -0.63833 -0.62757 Alpha occ. eigenvalues -- -0.62131 -0.61020 -0.59803 -0.57664 -0.55911 Alpha occ. eigenvalues -- -0.55218 -0.53859 -0.52924 -0.47159 -0.46343 Alpha occ. eigenvalues -- -0.44543 -0.43267 -0.43001 Alpha virt. eigenvalues -- -0.29462 -0.19551 -0.18432 -0.15649 -0.14607 Alpha virt. eigenvalues -- -0.12061 -0.10638 -0.09391 -0.08741 -0.08450 Alpha virt. eigenvalues -- -0.08223 -0.07333 -0.06222 -0.05991 -0.05303 Alpha virt. eigenvalues -- -0.04662 -0.04410 -0.04063 -0.03429 -0.02348 Alpha virt. eigenvalues -- -0.02246 -0.01975 -0.01019 -0.00752 -0.00092 Alpha virt. eigenvalues -- 0.00055 0.00387 0.00514 0.01572 0.02416 Alpha virt. eigenvalues -- 0.02515 0.03476 0.03918 0.04119 0.04420 Alpha virt. eigenvalues -- 0.05426 0.05611 0.06257 0.06947 0.07774 Alpha virt. eigenvalues -- 0.08021 0.08649 0.08789 0.09417 0.09882 Alpha virt. eigenvalues -- 0.10481 0.10743 0.11441 0.11729 0.12259 Alpha virt. eigenvalues -- 0.12624 0.13459 0.14993 0.15642 0.15989 Alpha virt. eigenvalues -- 0.16419 0.16538 0.17161 0.17661 0.18599 Alpha virt. eigenvalues -- 0.20324 0.20823 0.21582 0.22899 0.23794 Alpha virt. eigenvalues -- 0.24398 0.24626 0.25414 0.27044 0.28066 Alpha virt. eigenvalues -- 0.28397 0.29314 0.30493 0.31824 0.32023 Alpha virt. eigenvalues -- 0.33122 0.33663 0.34695 0.36109 0.36244 Alpha virt. eigenvalues -- 0.36860 0.37910 0.38670 0.38865 0.39951 Alpha virt. eigenvalues -- 0.41088 0.41145 0.41824 0.44468 0.44808 Alpha virt. eigenvalues -- 0.45853 0.46290 0.47991 0.48681 0.49218 Alpha virt. eigenvalues -- 0.49391 0.50599 0.50946 0.52126 0.52962 Alpha virt. eigenvalues -- 0.54067 0.55245 0.55823 0.56541 0.56666 Alpha virt. eigenvalues -- 0.57536 0.59378 0.59790 0.60923 0.61622 Alpha virt. eigenvalues -- 0.62340 0.62829 0.63960 0.65760 0.67130 Alpha virt. eigenvalues -- 0.67608 0.68414 0.68663 0.70079 0.71772 Alpha virt. eigenvalues -- 0.72240 0.72987 0.74488 0.79965 0.82967 Alpha virt. eigenvalues -- 0.84112 0.85274 0.86698 0.88801 0.91033 Alpha virt. eigenvalues -- 0.92378 0.94820 0.95251 0.96130 0.97133 Alpha virt. eigenvalues -- 0.97908 0.98770 1.00561 1.01936 1.02400 Alpha virt. eigenvalues -- 1.03103 1.05606 1.08262 1.09361 1.12274 Alpha virt. eigenvalues -- 1.12777 1.13627 1.14684 1.15348 1.16086 Alpha virt. eigenvalues -- 1.17077 1.18807 1.19462 1.23944 1.27053 Alpha virt. eigenvalues -- 1.29293 1.29714 1.31933 1.33755 1.36336 Alpha virt. eigenvalues -- 1.38101 1.38960 1.39675 1.42753 1.43980 Alpha virt. eigenvalues -- 1.47158 1.49556 1.56833 1.57265 1.58944 Alpha virt. eigenvalues -- 1.59484 1.61393 1.63716 1.66347 1.69689 Alpha virt. eigenvalues -- 1.71601 1.72473 1.73647 1.74335 1.76296 Alpha virt. eigenvalues -- 1.78172 1.80167 1.81251 1.83997 1.85851 Alpha virt. eigenvalues -- 1.86153 1.87797 1.90716 1.94972 1.95997 Alpha virt. eigenvalues -- 1.98282 1.98596 2.03348 2.04327 2.06822 Alpha virt. eigenvalues -- 2.09439 2.12575 2.16023 2.18536 2.20336 Alpha virt. eigenvalues -- 2.21132 2.24608 2.28520 2.33274 2.34806 Alpha virt. eigenvalues -- 2.38424 2.43482 2.46730 2.48553 2.49583 Alpha virt. eigenvalues -- 2.54265 2.56867 2.57700 2.60439 2.61494 Alpha virt. eigenvalues -- 2.63812 2.63906 2.66825 2.68524 2.71072 Alpha virt. eigenvalues -- 2.71250 2.74508 2.76274 2.78736 2.80910 Alpha virt. eigenvalues -- 2.85285 2.90103 2.91848 2.95351 2.97043 Alpha virt. eigenvalues -- 2.97404 3.00406 3.02473 3.03184 3.08470 Alpha virt. eigenvalues -- 3.10878 3.11827 3.13616 3.17030 3.17782 Alpha virt. eigenvalues -- 3.18934 3.21456 3.22433 3.24430 3.25942 Alpha virt. eigenvalues -- 3.27654 3.28587 3.29549 3.30864 3.33046 Alpha virt. eigenvalues -- 3.34589 3.36891 3.37654 3.39330 3.39482 Alpha virt. eigenvalues -- 3.42639 3.43678 3.45342 3.45916 3.47173 Alpha virt. eigenvalues -- 3.53328 3.54419 3.56516 3.58248 3.59071 Alpha virt. eigenvalues -- 3.63313 3.63996 3.65717 3.69179 3.72520 Alpha virt. eigenvalues -- 3.73136 3.74556 3.77611 3.80345 3.86149 Alpha virt. eigenvalues -- 3.97223 4.04507 4.09116 4.13727 4.21749 Alpha virt. eigenvalues -- 4.32345 4.33108 4.48780 4.62332 4.76565 Alpha virt. eigenvalues -- 4.80994 4.84559 4.91306 4.93258 4.97179 Alpha virt. eigenvalues -- 5.17796 5.26863 5.38990 5.53384 5.95536 Alpha virt. eigenvalues -- 6.08170 6.08562 6.17099 6.17961 6.23950 Alpha virt. eigenvalues -- 6.65133 6.73837 6.74505 6.89480 7.06998 Alpha virt. eigenvalues -- 7.14545 7.43389 7.45592 7.60469 23.54153 Alpha virt. eigenvalues -- 23.72493 23.75023 23.81314 23.84516 23.90292 Alpha virt. eigenvalues -- 23.93342 24.08643 35.51361 47.94296 49.86542 Alpha virt. eigenvalues -- 289.63749 289.65877 289.837261020.77571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.693977 -0.099573 -0.091017 -0.095135 -0.045387 -0.003966 2 C -0.099573 4.874832 0.340895 0.051626 -0.039691 0.018439 3 N -0.091017 0.340895 6.620585 0.069827 -0.171086 0.073198 4 C -0.095135 0.051626 0.069827 7.293265 -0.406933 0.249736 5 C -0.045387 -0.039691 -0.171086 -0.406933 8.712109 -0.135429 6 C -0.003966 0.018439 0.073198 0.249736 -0.135429 5.496194 7 C 0.003889 -0.015276 -0.006560 -0.770731 0.585376 -0.065164 8 C -0.001696 -0.062066 0.087732 -0.308153 -1.420475 0.533690 9 C 0.068512 -0.074575 0.002576 -0.244982 -0.815332 -0.453274 10 H 0.001462 -0.000231 0.004122 -0.099956 -0.008264 -0.006521 11 H 0.000111 0.000602 -0.000213 0.017901 0.002305 0.010068 12 H -0.000035 -0.000276 0.000095 0.002221 -0.002994 -0.031872 13 Br -0.000132 0.000057 -0.000942 0.005928 0.004221 0.036347 14 H 0.000076 0.000045 -0.000465 0.017933 -0.035029 0.400582 15 H -0.001514 0.005562 0.002521 -0.041096 0.388946 -0.032847 16 H 0.029767 -0.041958 0.355984 -0.095407 0.030252 -0.003320 17 O 0.049781 0.397979 0.018866 -0.409348 -0.076362 -0.000657 18 H 0.370921 -0.008860 0.009698 -0.003419 -0.005201 -0.000714 19 H 0.429733 -0.052376 0.001848 -0.002132 -0.000202 0.000125 20 H 0.368268 -0.006895 0.009139 -0.002731 -0.006229 -0.000680 7 8 9 10 11 12 1 C 0.003889 -0.001696 0.068512 0.001462 0.000111 -0.000035 2 C -0.015276 -0.062066 -0.074575 -0.000231 0.000602 -0.000276 3 N -0.006560 0.087732 0.002576 0.004122 -0.000213 0.000095 4 C -0.770731 -0.308153 -0.244982 -0.099956 0.017901 0.002221 5 C 0.585376 -1.420475 -0.815332 -0.008264 0.002305 -0.002994 6 C -0.065164 0.533690 -0.453274 -0.006521 0.010068 -0.031872 7 C 5.754090 -0.134704 0.218284 0.016160 -0.046907 0.429339 8 C -0.134704 9.299531 -2.193421 -0.030145 0.406712 -0.013944 9 C 0.218284 -2.193421 8.615407 0.480177 -0.035415 -0.036189 10 H 0.016160 -0.030145 0.480177 0.458491 -0.004691 -0.000207 11 H -0.046907 0.406712 -0.035415 -0.004691 0.491499 -0.004820 12 H 0.429339 -0.013944 -0.036189 -0.000207 -0.004820 0.504865 13 Br 0.128929 -0.004611 0.031105 -0.000206 -0.003548 -0.040370 14 H -0.036783 0.002827 0.007560 0.000049 -0.000146 -0.004698 15 H 0.003339 -0.000133 0.017853 -0.000193 0.000058 -0.000268 16 H 0.003408 0.002264 0.017573 -0.000311 0.000033 -0.000009 17 O 0.008383 0.105639 0.265709 0.002107 0.000083 -0.000002 18 H -0.000048 0.000212 0.005813 -0.000011 0.000000 -0.000000 19 H -0.000050 0.000833 0.001248 0.000036 -0.000000 0.000000 20 H -0.000100 0.001100 0.006439 -0.000005 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000132 0.000076 -0.001514 0.029767 0.049781 0.370921 2 C 0.000057 0.000045 0.005562 -0.041958 0.397979 -0.008860 3 N -0.000942 -0.000465 0.002521 0.355984 0.018866 0.009698 4 C 0.005928 0.017933 -0.041096 -0.095407 -0.409348 -0.003419 5 C 0.004221 -0.035029 0.388946 0.030252 -0.076362 -0.005201 6 C 0.036347 0.400582 -0.032847 -0.003320 -0.000657 -0.000714 7 C 0.128929 -0.036783 0.003339 0.003408 0.008383 -0.000048 8 C -0.004611 0.002827 -0.000133 0.002264 0.105639 0.000212 9 C 0.031105 0.007560 0.017853 0.017573 0.265709 0.005813 10 H -0.000206 0.000049 -0.000193 -0.000311 0.002107 -0.000011 11 H -0.003548 -0.000146 0.000058 0.000033 0.000083 0.000000 12 H -0.040370 -0.004698 -0.000268 -0.000009 -0.000002 -0.000000 13 Br 34.754716 -0.004227 0.000096 0.000015 0.000081 0.000000 14 H -0.004227 0.494164 -0.005856 -0.000087 -0.000008 0.000000 15 H 0.000096 -0.005856 0.527201 0.011706 0.000090 0.000013 16 H 0.000015 -0.000087 0.011706 0.411862 0.006540 0.000160 17 O 0.000081 -0.000008 0.000090 0.006540 7.979765 -0.001301 18 H 0.000000 0.000000 0.000013 0.000160 -0.001301 0.504793 19 H 0.000000 0.000000 -0.000000 -0.000437 0.006127 -0.016045 20 H -0.000003 -0.000000 0.000018 0.000123 -0.001139 -0.029269 19 20 1 C 0.429733 0.368268 2 C -0.052376 -0.006895 3 N 0.001848 0.009139 4 C -0.002132 -0.002731 5 C -0.000202 -0.006229 6 C 0.000125 -0.000680 7 C -0.000050 -0.000100 8 C 0.000833 0.001100 9 C 0.001248 0.006439 10 H 0.000036 -0.000005 11 H -0.000000 -0.000000 12 H 0.000000 0.000000 13 Br 0.000000 -0.000003 14 H 0.000000 -0.000000 15 H -0.000000 0.000018 16 H -0.000437 0.000123 17 O 0.006127 -0.001139 18 H -0.016045 -0.029269 19 H 0.457476 -0.016035 20 H -0.016035 0.504216 Mulliken charges: 1 1 C -0.678040 2 C 0.711742 3 N -0.326804 4 C 0.771587 5 C -0.554596 6 C -0.083937 7 C -0.074873 8 C -0.271193 9 C 0.114933 10 H 0.188137 11 H 0.166369 12 H 0.199165 13 Br 0.092544 14 H 0.164061 15 H 0.124505 16 H 0.271843 17 O -0.352333 18 H 0.173258 19 H 0.189850 20 H 0.173781 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.141151 2 C 0.711742 3 N -0.054961 4 C 0.771587 5 C -0.430090 6 C 0.080125 7 C 0.124292 8 C -0.104824 9 C 0.303070 13 Br 0.092544 17 O -0.352333 Electronic spatial extent (au): = 3397.4367 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7845 Y= 4.2102 Z= 1.3485 Tot= 6.5143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.4767 YY= -64.6033 ZZ= -70.8650 XY= 10.6570 XZ= -8.0190 YZ= -1.3497 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 22.1716 YY= -7.9550 ZZ= -14.2167 XY= 10.6570 XZ= -8.0190 YZ= -1.3497 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 61.4913 YYY= 10.1047 ZZZ= -15.1742 XYY= -28.2966 XXY= 35.4408 XXZ= -28.3304 XZZ= -29.0571 YZZ= -5.0173 YYZ= -1.0363 XYZ= -4.1921 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2394.9563 YYYY= -399.7309 ZZZZ= -213.2012 XXXY= 139.2689 XXXZ= -39.4393 YYYX= 39.0192 YYYZ= -6.1680 ZZZX= 24.0378 ZZZY= -0.4283 XXYY= -606.3791 XXZZ= -523.3871 YYZZ= -112.2143 XXYZ= 6.0097 YYXZ= 2.3912 ZZXY= 8.6328 N-N= 8.164445689360D+02 E-N=-8.793341792791D+03 KE= 3.009653874680D+03 B after Tr= 0.050658 0.285079 -0.029179 Rot= 0.999785 -0.016066 0.004018 0.012508 Ang= -2.38 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,8,B10,9,A9,4,D8,0 H,7,B11,6,A10,5,D9,0 Br,7,B12,6,A11,5,D10,0 H,6,B13,7,A12,8,D11,0 H,5,B14,6,A13,7,D12,0 H,3,B15,4,A14,5,D13,0 O,2,B16,3,A15,4,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.49948663 B2=1.45857968 B3=1.33824837 B4=1.44122244 B5=1.34464643 B6=1.47375589 B7=1.47333553 B8=1.43626256 B9=1.07756786 B10=1.08327439 B11=1.09208191 B12=2.012298 B13=1.08295207 B14=1.08399521 B15=1.01427633 B16=1.1943234 B17=1.09377463 B18=1.08656606 B19=1.09379598 A1=112.66938157 A2=129.64708586 A3=116.87015414 A4=120.72332936 A5=121.50636725 A6=115.61045112 A7=120.01653606 A8=119.30917031 A9=119.98868416 A10=111.92028442 A11=107.00920057 A12=117.73495354 A13=120.44207115 A14=115.83327646 A15=120.84881851 A16=110.65568357 A17=108.73005935 A18=110.61935219 D1=179.73748273 D2=-179.96865793 D3=178.86069679 D4=-0.08253299 D5=1.09644652 D6=-0.99726959 D7=-179.35171726 D8=179.89284424 D9=130.73524001 D10=-117.87467132 D11=-179.15458471 D12=179.52776676 D13=-0.02021633 D14=-0.27571232 D15=59.73006246 D16=179.92427171 D17=-59.90631482 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C8H9Br1N1O1(1+)\BESSELM AN\07-Sep-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C 8H9ONBr(+1) para bromination arenium acetanilide\\1,1\C,0.0640328438,- 0.0399716811,-0.0246144766\C,-0.0905887868,-0.2102556818,1.457126281\N ,1.0837354893,0.233782872,2.1995863454\C,1.3077081378,0.2402319027,3.5 189435208\C,2.5824229598,0.7471815745,3.9607876987\C,2.8800517218,0.81 0241618,5.2705642376\C,1.9223413174,0.3689178321,6.3001177953\C,0.6441 948797,-0.1621629167,5.7951301742\C,0.3470459162,-0.2245848126,4.48015 29928\H,-0.5983303149,-0.6110936977,4.1366021841\H,-0.0731956025,-0.50 81873915,6.5293653906\H,2.3845325891,-0.3046374503,7.0249249477\Br,1.4 844224957,1.9786679652,7.4254065861\H,3.8366153627,1.1937058941,5.6033 199002\H,3.2970160659,1.0836403878,3.2183607458\H,1.837400132,0.589704 4805,1.6216020078\O,-1.0429551257,-0.6534819264,2.0254195522\H,0.91972 19364,-0.6138768967,-0.3917274367\H,-0.8416256377,-0.3899040361,-0.512 4216766\H,0.2294855144,1.0115339847,-0.2763105077\\Version=ES64L-G16Re vC.01\State=1-A\HF=-3014.2607222\RMSD=8.628e-09\RMSF=1.227e-05\Dipole= 1.2406287,-0.6429321,-2.1484803\Quadrupole=-8.2574745,-11.8876517,20.1 451263,0.3270223,0.3890849,0.7859953\PG=C01 [X(C8H9Br1N1O1)]\\@ The archive entry for this job was punched. THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 2 hours 30 minutes 25.2 seconds. Elapsed time: 0 days 2 hours 30 minutes 58.7 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sat Sep 7 17:48:29 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/147290/Gau-2840991.chk" ------------------------------------------------- C8H9ONBr(+1) para bromination arenium acetanilide ------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0640328438,-0.0399716811,-0.0246144766 C,0,-0.0905887868,-0.2102556818,1.457126281 N,0,1.0837354893,0.233782872,2.1995863454 C,0,1.3077081378,0.2402319027,3.5189435208 C,0,2.5824229598,0.7471815745,3.9607876987 C,0,2.8800517218,0.810241618,5.2705642376 C,0,1.9223413174,0.3689178321,6.3001177953 C,0,0.6441948797,-0.1621629167,5.7951301742 C,0,0.3470459162,-0.2245848126,4.4801529928 H,0,-0.5983303149,-0.6110936977,4.1366021841 H,0,-0.0731956025,-0.5081873915,6.5293653906 H,0,2.3845325891,-0.3046374503,7.0249249477 Br,0,1.4844224957,1.9786679652,7.4254065861 H,0,3.8366153627,1.1937058941,5.6033199002 H,0,3.2970160659,1.0836403878,3.2183607458 H,0,1.837400132,0.5897044805,1.6216020078 O,0,-1.0429551257,-0.6534819264,2.0254195522 H,0,0.9197219364,-0.6138768967,-0.3917274367 H,0,-0.8416256377,-0.3899040361,-0.5124216766 H,0,0.2294855144,1.0115339847,-0.2763105077 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4995 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0938 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4586 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.1943 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3382 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0143 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4412 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4363 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3446 calculate D2E/DX2 analytically ! ! R12 R(5,15) 1.084 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4738 calculate D2E/DX2 analytically ! ! R14 R(6,14) 1.083 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.4733 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.0921 calculate D2E/DX2 analytically ! ! R17 R(7,13) 2.0123 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.3496 calculate D2E/DX2 analytically ! ! R19 R(8,11) 1.0833 calculate D2E/DX2 analytically ! ! R20 R(9,10) 1.0776 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 110.6557 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 108.7301 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 110.6194 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 109.415 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 107.9894 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 109.4129 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.6694 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 126.4818 calculate D2E/DX2 analytically ! ! A9 A(3,2,17) 120.8488 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 129.6471 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 114.5196 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 115.8333 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 116.8702 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 123.1131 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 120.0165 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.7233 calculate D2E/DX2 analytically ! ! A17 A(4,5,15) 118.8335 calculate D2E/DX2 analytically ! ! A18 A(6,5,15) 120.4421 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 121.5064 calculate D2E/DX2 analytically ! ! A20 A(5,6,14) 120.7582 calculate D2E/DX2 analytically ! ! A21 A(7,6,14) 117.735 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 115.6105 calculate D2E/DX2 analytically ! ! A23 A(6,7,12) 111.9203 calculate D2E/DX2 analytically ! ! A24 A(6,7,13) 107.0092 calculate D2E/DX2 analytically ! ! A25 A(8,7,12) 111.8584 calculate D2E/DX2 analytically ! ! A26 A(8,7,13) 106.9317 calculate D2E/DX2 analytically ! ! A27 A(12,7,13) 102.377 calculate D2E/DX2 analytically ! ! A28 A(7,8,9) 122.7958 calculate D2E/DX2 analytically ! ! A29 A(7,8,11) 117.2152 calculate D2E/DX2 analytically ! ! A30 A(9,8,11) 119.9887 calculate D2E/DX2 analytically ! ! A31 A(4,9,8) 119.3305 calculate D2E/DX2 analytically ! ! A32 A(4,9,10) 119.3092 calculate D2E/DX2 analytically ! ! A33 A(8,9,10) 121.3595 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 59.7301 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,17) -120.2558 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 179.9243 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,17) -0.0616 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) -59.9063 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,17) 120.1078 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 179.7375 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,16) -0.2115 calculate D2E/DX2 analytically ! ! D9 D(17,2,3,4) -0.2757 calculate D2E/DX2 analytically ! ! D10 D(17,2,3,16) 179.7753 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -179.9687 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) -0.1155 calculate D2E/DX2 analytically ! ! D13 D(16,3,4,5) -0.0202 calculate D2E/DX2 analytically ! ! D14 D(16,3,4,9) 179.833 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) 178.8607 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,15) -0.7558 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,6) -0.9973 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,15) 179.3863 calculate D2E/DX2 analytically ! ! D19 D(3,4,9,8) -178.8736 calculate D2E/DX2 analytically ! ! D20 D(3,4,9,10) 0.7995 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,8) 0.9751 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,10) -179.3517 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.0825 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,14) -179.824 calculate D2E/DX2 analytically ! ! D25 D(15,5,6,7) 179.5278 calculate D2E/DX2 analytically ! ! D26 D(15,5,6,14) -0.2137 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 1.0964 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,12) 130.7352 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,13) -117.8747 calculate D2E/DX2 analytically ! ! D30 D(14,6,7,8) -179.1546 calculate D2E/DX2 analytically ! ! D31 D(14,6,7,12) -49.5158 calculate D2E/DX2 analytically ! ! D32 D(14,6,7,13) 61.8743 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) -1.1207 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,11) 179.0935 calculate D2E/DX2 analytically ! ! D35 D(12,7,8,9) -130.7895 calculate D2E/DX2 analytically ! ! D36 D(12,7,8,11) 49.4248 calculate D2E/DX2 analytically ! ! D37 D(13,7,8,9) 117.8931 calculate D2E/DX2 analytically ! ! D38 D(13,7,8,11) -61.8926 calculate D2E/DX2 analytically ! ! D39 D(7,8,9,4) 0.1128 calculate D2E/DX2 analytically ! ! D40 D(7,8,9,10) -179.5535 calculate D2E/DX2 analytically ! ! D41 D(11,8,9,4) 179.8928 calculate D2E/DX2 analytically ! ! D42 D(11,8,9,10) 0.2266 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 0.064033 -0.039972 -0.024614 2 6 0 -0.090589 -0.210256 1.457126 3 7 0 1.083735 0.233783 2.199586 4 6 0 1.307708 0.240232 3.518944 5 6 0 2.582423 0.747182 3.960788 6 6 0 2.880052 0.810242 5.270564 7 6 0 1.922341 0.368918 6.300118 8 6 0 0.644195 -0.162163 5.795130 9 6 0 0.347046 -0.224585 4.480153 10 1 0 -0.598330 -0.611094 4.136602 11 1 0 -0.073196 -0.508187 6.529365 12 1 0 2.384533 -0.304637 7.024925 13 35 0 1.484422 1.978668 7.425407 14 1 0 3.836615 1.193706 5.603320 15 1 0 3.297016 1.083640 3.218361 16 1 0 1.837400 0.589704 1.621602 17 8 0 -1.042955 -0.653482 2.025420 18 1 0 0.919722 -0.613877 -0.391727 19 1 0 -0.841626 -0.389904 -0.512422 20 1 0 0.229486 1.011534 -0.276311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499487 0.000000 3 N 2.462073 1.458580 0.000000 4 C 3.765906 2.531652 1.338248 0.000000 5 C 4.779679 3.785498 2.368855 1.441222 0.000000 6 C 6.057371 4.940489 3.604159 2.421849 1.344646 7 C 6.604751 5.276542 4.187586 2.851186 2.459930 8 C 5.849867 4.400057 3.643886 2.404828 2.819299 9 C 4.517423 3.054574 2.440040 1.436263 2.492184 10 H 4.252132 2.756459 2.700961 2.176980 3.463093 11 H 6.572116 5.081011 4.542686 3.395536 3.902032 12 H 7.426357 6.093892 5.026516 3.707875 3.245677 13 Br 7.848263 6.549230 5.523981 4.279467 3.837414 14 H 6.886798 5.880898 4.481652 3.413079 2.114307 15 H 4.715037 4.031375 2.580459 2.181521 1.083995 16 H 2.500270 2.093831 1.014276 2.000652 2.460010 17 O 2.409244 1.194323 2.310927 2.924886 4.341759 18 H 1.093775 2.145203 2.731361 4.021614 4.854013 19 H 1.086566 2.115526 3.383931 4.611791 5.746884 20 H 1.093796 2.144766 2.732161 4.020127 4.853782 6 7 8 9 10 6 C 0.000000 7 C 1.473756 0.000000 8 C 2.493952 1.473336 0.000000 9 C 2.848111 2.479127 1.349577 0.000000 10 H 3.924947 3.463381 2.120406 1.077568 0.000000 11 H 3.470519 2.191811 1.083274 2.110996 2.451871 12 H 2.136885 1.092082 2.135760 3.260924 4.163387 13 Br 2.820700 2.012298 2.819032 3.849996 4.675570 14 H 1.082952 2.197782 3.473718 3.930668 5.007725 15 H 2.111906 3.449317 3.902464 3.464953 4.346149 16 H 3.801406 4.684493 4.405381 3.324987 3.701341 17 O 5.297493 5.302012 4.159157 2.853379 2.157911 18 H 6.158941 6.837538 6.209442 4.920846 4.776009 19 H 6.980985 7.390942 6.484191 5.134790 4.660637 20 H 6.150922 6.821153 6.197737 4.915868 4.774097 11 12 13 14 15 11 H 0.000000 12 H 2.515440 0.000000 13 Br 3.068145 2.486779 0.000000 14 H 4.363556 2.524785 3.077170 0.000000 15 H 4.985478 4.153297 4.667527 2.447716 0.000000 16 H 5.379766 5.504098 5.978123 4.496194 2.219029 17 O 4.609455 6.071608 6.517339 6.326427 4.824526 18 H 6.992752 7.566243 8.255166 6.907692 4.643902 19 H 7.084578 8.199205 8.604054 7.861047 5.763543 20 H 6.979856 7.725579 7.862993 6.900335 4.650556 16 17 18 19 20 16 H 0.000000 17 O 3.163072 0.000000 18 H 2.518777 3.113883 0.000000 19 H 3.562425 2.559423 1.779628 0.000000 20 H 2.522975 3.112771 1.769663 1.779622 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.850847 0.315501 -0.622660 2 6 0 3.563442 -0.327902 -0.201851 3 7 0 2.466798 0.627577 -0.092826 4 6 0 1.188534 0.425088 0.247686 5 6 0 0.328421 1.581364 0.266486 6 6 0 -0.974909 1.463103 0.575389 7 6 0 -1.573306 0.156767 0.903054 8 6 0 -0.646850 -0.988781 0.892305 9 6 0 0.661001 -0.868311 0.581868 10 1 0 1.316651 -1.723425 0.574363 11 1 0 -1.056345 -1.959499 1.144305 12 1 0 -2.160173 0.196450 1.823192 13 35 0 -2.978472 -0.212855 -0.489149 14 1 0 -1.622334 2.331143 0.586927 15 1 0 0.748947 2.549777 0.020766 16 1 0 2.719941 1.585459 -0.309937 17 8 0 3.391910 -1.486392 0.032429 18 1 0 5.153580 1.080409 0.098181 19 1 0 5.620164 -0.449518 -0.682010 20 1 0 4.740132 0.796253 -1.598882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4059761 0.3107515 0.2947089 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 816.4445689360 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 377 RedAO= T EigKep= 1.52D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147290/Gau-2840991.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3014.26072222 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 377 NBasis= 377 NAE= 53 NBE= 53 NFC= 0 NFV= 0 NROrb= 377 NOA= 53 NOB= 53 NVA= 324 NVB= 324 **** Warning!!: The largest alpha MO coefficient is 0.18251608D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 2.73D-14 1.59D-09 XBig12= 3.24D+02 1.45D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.73D-14 1.59D-09 XBig12= 7.48D+01 1.74D+00. 60 vectors produced by pass 2 Test12= 2.73D-14 1.59D-09 XBig12= 1.67D+00 1.80D-01. 60 vectors produced by pass 3 Test12= 2.73D-14 1.59D-09 XBig12= 9.78D-03 1.92D-02. 60 vectors produced by pass 4 Test12= 2.73D-14 1.59D-09 XBig12= 2.33D-05 6.95D-04. 56 vectors produced by pass 5 Test12= 2.73D-14 1.59D-09 XBig12= 4.91D-08 2.24D-05. 21 vectors produced by pass 6 Test12= 2.73D-14 1.59D-09 XBig12= 9.07D-11 1.01D-06. 3 vectors produced by pass 7 Test12= 2.73D-14 1.59D-09 XBig12= 1.26D-13 3.23D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 380 with 63 vectors. Isotropic polarizability for W= 0.000000 132.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.96758 -62.62149 -56.44206 -56.43710 -56.43700 Alpha occ. eigenvalues -- -19.28739 -14.56352 -10.46675 -10.45682 -10.41140 Alpha occ. eigenvalues -- -10.38757 -10.38589 -10.37330 -10.36242 -10.32983 Alpha occ. eigenvalues -- -8.83961 -6.67275 -6.65705 -6.65668 -2.78245 Alpha occ. eigenvalues -- -2.77820 -2.77789 -2.76544 -2.76544 -1.24337 Alpha occ. eigenvalues -- -1.15684 -1.05513 -0.97366 -0.95808 -0.92392 Alpha occ. eigenvalues -- -0.88169 -0.82569 -0.81725 -0.75942 -0.73839 Alpha occ. eigenvalues -- -0.69051 -0.66829 -0.64022 -0.63833 -0.62757 Alpha occ. eigenvalues -- -0.62131 -0.61020 -0.59803 -0.57664 -0.55911 Alpha occ. eigenvalues -- -0.55218 -0.53859 -0.52924 -0.47159 -0.46343 Alpha occ. eigenvalues -- -0.44543 -0.43267 -0.43001 Alpha virt. eigenvalues -- -0.29462 -0.19551 -0.18432 -0.15649 -0.14607 Alpha virt. eigenvalues -- -0.12061 -0.10638 -0.09391 -0.08741 -0.08450 Alpha virt. eigenvalues -- -0.08223 -0.07333 -0.06222 -0.05991 -0.05303 Alpha virt. eigenvalues -- -0.04662 -0.04410 -0.04063 -0.03429 -0.02348 Alpha virt. eigenvalues -- -0.02246 -0.01975 -0.01019 -0.00752 -0.00092 Alpha virt. eigenvalues -- 0.00055 0.00387 0.00514 0.01572 0.02416 Alpha virt. eigenvalues -- 0.02515 0.03476 0.03918 0.04119 0.04420 Alpha virt. eigenvalues -- 0.05426 0.05611 0.06257 0.06947 0.07774 Alpha virt. eigenvalues -- 0.08021 0.08649 0.08789 0.09417 0.09882 Alpha virt. eigenvalues -- 0.10481 0.10743 0.11441 0.11729 0.12259 Alpha virt. eigenvalues -- 0.12624 0.13459 0.14993 0.15642 0.15989 Alpha virt. eigenvalues -- 0.16419 0.16538 0.17161 0.17661 0.18599 Alpha virt. eigenvalues -- 0.20324 0.20823 0.21582 0.22899 0.23794 Alpha virt. eigenvalues -- 0.24398 0.24626 0.25414 0.27044 0.28066 Alpha virt. eigenvalues -- 0.28397 0.29314 0.30493 0.31824 0.32023 Alpha virt. eigenvalues -- 0.33122 0.33663 0.34695 0.36109 0.36244 Alpha virt. eigenvalues -- 0.36860 0.37910 0.38670 0.38865 0.39951 Alpha virt. eigenvalues -- 0.41088 0.41145 0.41824 0.44468 0.44808 Alpha virt. eigenvalues -- 0.45853 0.46290 0.47991 0.48681 0.49218 Alpha virt. eigenvalues -- 0.49391 0.50599 0.50946 0.52126 0.52962 Alpha virt. eigenvalues -- 0.54067 0.55245 0.55823 0.56541 0.56666 Alpha virt. eigenvalues -- 0.57536 0.59378 0.59790 0.60923 0.61622 Alpha virt. eigenvalues -- 0.62340 0.62829 0.63960 0.65760 0.67130 Alpha virt. eigenvalues -- 0.67608 0.68414 0.68663 0.70079 0.71772 Alpha virt. eigenvalues -- 0.72240 0.72987 0.74488 0.79965 0.82967 Alpha virt. eigenvalues -- 0.84112 0.85274 0.86698 0.88801 0.91033 Alpha virt. eigenvalues -- 0.92378 0.94820 0.95251 0.96130 0.97133 Alpha virt. eigenvalues -- 0.97908 0.98770 1.00561 1.01936 1.02400 Alpha virt. eigenvalues -- 1.03103 1.05606 1.08262 1.09361 1.12274 Alpha virt. eigenvalues -- 1.12777 1.13627 1.14684 1.15348 1.16086 Alpha virt. eigenvalues -- 1.17077 1.18807 1.19462 1.23944 1.27053 Alpha virt. eigenvalues -- 1.29293 1.29714 1.31933 1.33755 1.36336 Alpha virt. eigenvalues -- 1.38101 1.38960 1.39675 1.42753 1.43980 Alpha virt. eigenvalues -- 1.47158 1.49556 1.56833 1.57265 1.58944 Alpha virt. eigenvalues -- 1.59484 1.61393 1.63716 1.66347 1.69689 Alpha virt. eigenvalues -- 1.71601 1.72473 1.73647 1.74335 1.76296 Alpha virt. eigenvalues -- 1.78172 1.80167 1.81251 1.83997 1.85851 Alpha virt. eigenvalues -- 1.86153 1.87797 1.90716 1.94972 1.95997 Alpha virt. eigenvalues -- 1.98282 1.98596 2.03348 2.04327 2.06822 Alpha virt. eigenvalues -- 2.09439 2.12575 2.16023 2.18536 2.20336 Alpha virt. eigenvalues -- 2.21132 2.24608 2.28520 2.33274 2.34806 Alpha virt. eigenvalues -- 2.38424 2.43482 2.46730 2.48553 2.49583 Alpha virt. eigenvalues -- 2.54265 2.56867 2.57700 2.60439 2.61494 Alpha virt. eigenvalues -- 2.63812 2.63906 2.66825 2.68524 2.71072 Alpha virt. eigenvalues -- 2.71250 2.74508 2.76274 2.78736 2.80910 Alpha virt. eigenvalues -- 2.85285 2.90103 2.91848 2.95351 2.97043 Alpha virt. eigenvalues -- 2.97404 3.00406 3.02473 3.03184 3.08470 Alpha virt. eigenvalues -- 3.10878 3.11827 3.13616 3.17030 3.17782 Alpha virt. eigenvalues -- 3.18934 3.21456 3.22433 3.24430 3.25942 Alpha virt. eigenvalues -- 3.27654 3.28587 3.29549 3.30864 3.33046 Alpha virt. eigenvalues -- 3.34589 3.36891 3.37654 3.39330 3.39482 Alpha virt. eigenvalues -- 3.42639 3.43678 3.45342 3.45916 3.47173 Alpha virt. eigenvalues -- 3.53328 3.54419 3.56516 3.58248 3.59071 Alpha virt. eigenvalues -- 3.63313 3.63996 3.65717 3.69179 3.72520 Alpha virt. eigenvalues -- 3.73136 3.74556 3.77611 3.80345 3.86149 Alpha virt. eigenvalues -- 3.97223 4.04507 4.09116 4.13727 4.21749 Alpha virt. eigenvalues -- 4.32345 4.33108 4.48780 4.62332 4.76565 Alpha virt. eigenvalues -- 4.80994 4.84559 4.91306 4.93258 4.97179 Alpha virt. eigenvalues -- 5.17796 5.26863 5.38990 5.53384 5.95536 Alpha virt. eigenvalues -- 6.08170 6.08562 6.17099 6.17961 6.23950 Alpha virt. eigenvalues -- 6.65133 6.73837 6.74505 6.89480 7.06998 Alpha virt. eigenvalues -- 7.14545 7.43389 7.45592 7.60469 23.54153 Alpha virt. eigenvalues -- 23.72493 23.75023 23.81314 23.84516 23.90292 Alpha virt. eigenvalues -- 23.93342 24.08643 35.51361 47.94297 49.86542 Alpha virt. eigenvalues -- 289.63749 289.65877 289.837261020.77571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.693976 -0.099573 -0.091017 -0.095135 -0.045387 -0.003966 2 C -0.099573 4.874832 0.340895 0.051626 -0.039691 0.018439 3 N -0.091017 0.340895 6.620585 0.069827 -0.171086 0.073198 4 C -0.095135 0.051626 0.069827 7.293265 -0.406933 0.249736 5 C -0.045387 -0.039691 -0.171086 -0.406933 8.712108 -0.135429 6 C -0.003966 0.018439 0.073198 0.249736 -0.135429 5.496194 7 C 0.003889 -0.015276 -0.006560 -0.770731 0.585376 -0.065164 8 C -0.001696 -0.062066 0.087732 -0.308153 -1.420475 0.533691 9 C 0.068512 -0.074575 0.002576 -0.244982 -0.815331 -0.453274 10 H 0.001462 -0.000231 0.004122 -0.099956 -0.008264 -0.006521 11 H 0.000111 0.000602 -0.000213 0.017901 0.002305 0.010068 12 H -0.000035 -0.000276 0.000095 0.002221 -0.002994 -0.031872 13 Br -0.000132 0.000057 -0.000942 0.005928 0.004221 0.036347 14 H 0.000076 0.000045 -0.000465 0.017933 -0.035029 0.400582 15 H -0.001514 0.005562 0.002521 -0.041096 0.388946 -0.032847 16 H 0.029767 -0.041958 0.355984 -0.095407 0.030252 -0.003320 17 O 0.049781 0.397979 0.018866 -0.409348 -0.076362 -0.000657 18 H 0.370921 -0.008860 0.009698 -0.003419 -0.005201 -0.000714 19 H 0.429733 -0.052376 0.001848 -0.002132 -0.000202 0.000125 20 H 0.368268 -0.006895 0.009139 -0.002731 -0.006229 -0.000680 7 8 9 10 11 12 1 C 0.003889 -0.001696 0.068512 0.001462 0.000111 -0.000035 2 C -0.015276 -0.062066 -0.074575 -0.000231 0.000602 -0.000276 3 N -0.006560 0.087732 0.002576 0.004122 -0.000213 0.000095 4 C -0.770731 -0.308153 -0.244982 -0.099956 0.017901 0.002221 5 C 0.585376 -1.420475 -0.815331 -0.008264 0.002305 -0.002994 6 C -0.065164 0.533691 -0.453274 -0.006521 0.010068 -0.031872 7 C 5.754089 -0.134704 0.218284 0.016160 -0.046907 0.429339 8 C -0.134704 9.299530 -2.193420 -0.030145 0.406712 -0.013944 9 C 0.218284 -2.193420 8.615406 0.480177 -0.035415 -0.036189 10 H 0.016160 -0.030145 0.480177 0.458491 -0.004691 -0.000207 11 H -0.046907 0.406712 -0.035415 -0.004691 0.491499 -0.004820 12 H 0.429339 -0.013944 -0.036189 -0.000207 -0.004820 0.504865 13 Br 0.128929 -0.004611 0.031105 -0.000206 -0.003548 -0.040370 14 H -0.036783 0.002827 0.007560 0.000049 -0.000146 -0.004698 15 H 0.003339 -0.000133 0.017853 -0.000193 0.000058 -0.000268 16 H 0.003408 0.002264 0.017573 -0.000311 0.000033 -0.000009 17 O 0.008383 0.105639 0.265709 0.002107 0.000083 -0.000002 18 H -0.000048 0.000212 0.005813 -0.000011 0.000000 -0.000000 19 H -0.000050 0.000833 0.001248 0.000036 -0.000000 0.000000 20 H -0.000100 0.001100 0.006439 -0.000005 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000132 0.000076 -0.001514 0.029767 0.049781 0.370921 2 C 0.000057 0.000045 0.005562 -0.041958 0.397979 -0.008860 3 N -0.000942 -0.000465 0.002521 0.355984 0.018866 0.009698 4 C 0.005928 0.017933 -0.041096 -0.095407 -0.409348 -0.003419 5 C 0.004221 -0.035029 0.388946 0.030252 -0.076362 -0.005201 6 C 0.036347 0.400582 -0.032847 -0.003320 -0.000657 -0.000714 7 C 0.128929 -0.036783 0.003339 0.003408 0.008383 -0.000048 8 C -0.004611 0.002827 -0.000133 0.002264 0.105639 0.000212 9 C 0.031105 0.007560 0.017853 0.017573 0.265709 0.005813 10 H -0.000206 0.000049 -0.000193 -0.000311 0.002107 -0.000011 11 H -0.003548 -0.000146 0.000058 0.000033 0.000083 0.000000 12 H -0.040370 -0.004698 -0.000268 -0.000009 -0.000002 -0.000000 13 Br 34.754716 -0.004227 0.000096 0.000015 0.000081 0.000000 14 H -0.004227 0.494164 -0.005856 -0.000087 -0.000008 0.000000 15 H 0.000096 -0.005856 0.527201 0.011706 0.000090 0.000013 16 H 0.000015 -0.000087 0.011706 0.411862 0.006540 0.000160 17 O 0.000081 -0.000008 0.000090 0.006540 7.979765 -0.001301 18 H 0.000000 0.000000 0.000013 0.000160 -0.001301 0.504793 19 H 0.000000 0.000000 -0.000000 -0.000437 0.006127 -0.016045 20 H -0.000003 -0.000000 0.000018 0.000123 -0.001139 -0.029269 19 20 1 C 0.429733 0.368268 2 C -0.052376 -0.006895 3 N 0.001848 0.009139 4 C -0.002132 -0.002731 5 C -0.000202 -0.006229 6 C 0.000125 -0.000680 7 C -0.000050 -0.000100 8 C 0.000833 0.001100 9 C 0.001248 0.006439 10 H 0.000036 -0.000005 11 H -0.000000 -0.000000 12 H 0.000000 0.000000 13 Br 0.000000 -0.000003 14 H 0.000000 -0.000000 15 H -0.000000 0.000018 16 H -0.000437 0.000123 17 O 0.006127 -0.001139 18 H -0.016045 -0.029269 19 H 0.457476 -0.016035 20 H -0.016035 0.504216 Mulliken charges: 1 1 C -0.678040 2 C 0.711742 3 N -0.326804 4 C 0.771587 5 C -0.554596 6 C -0.083937 7 C -0.074872 8 C -0.271193 9 C 0.114933 10 H 0.188137 11 H 0.166369 12 H 0.199165 13 Br 0.092544 14 H 0.164061 15 H 0.124505 16 H 0.271843 17 O -0.352333 18 H 0.173258 19 H 0.189850 20 H 0.173781 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.141151 2 C 0.711742 3 N -0.054961 4 C 0.771587 5 C -0.430091 6 C 0.080125 7 C 0.124293 8 C -0.104824 9 C 0.303070 13 Br 0.092544 17 O -0.352333 APT charges: 1 1 C -0.163639 2 C 1.323810 3 N -1.140921 4 C 1.086678 5 C -0.382698 6 C 0.236202 7 C 0.020486 8 C 0.292832 9 C -0.422427 10 H 0.149884 11 H 0.092104 12 H 0.102957 13 Br -0.091830 14 H 0.094949 15 H 0.074518 16 H 0.208752 17 O -0.657684 18 H 0.055964 19 H 0.066508 20 H 0.053557 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012391 2 C 1.323810 3 N -0.932170 4 C 1.086678 5 C -0.308181 6 C 0.331151 7 C 0.123443 8 C 0.384936 9 C -0.272544 13 Br -0.091830 17 O -0.657684 Electronic spatial extent (au): = 3397.4367 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7845 Y= 4.2102 Z= 1.3485 Tot= 6.5143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.4767 YY= -64.6033 ZZ= -70.8650 XY= 10.6570 XZ= -8.0190 YZ= -1.3497 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 22.1716 YY= -7.9550 ZZ= -14.2167 XY= 10.6570 XZ= -8.0190 YZ= -1.3497 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 61.4913 YYY= 10.1046 ZZZ= -15.1742 XYY= -28.2966 XXY= 35.4408 XXZ= -28.3304 XZZ= -29.0571 YZZ= -5.0173 YYZ= -1.0363 XYZ= -4.1921 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2394.9561 YYYY= -399.7309 ZZZZ= -213.2012 XXXY= 139.2689 XXXZ= -39.4395 YYYX= 39.0192 YYYZ= -6.1680 ZZZX= 24.0378 ZZZY= -0.4283 XXYY= -606.3791 XXZZ= -523.3871 YYZZ= -112.2143 XXYZ= 6.0097 YYXZ= 2.3912 ZZXY= 8.6328 N-N= 8.164445689360D+02 E-N=-8.793341791564D+03 KE= 3.009653873721D+03 Exact polarizability: 206.786 4.030 108.508 -6.342 -3.272 81.389 Approx polarizability: 314.035 12.304 181.340 -7.962 -6.358 136.860 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 --- -1.0053 -0.0075 -0.0040 0.0016 2.3315 4.6525 Low frequencies --- 37.2538 47.4978 100.2164 Diagonal vibrational polarizability: 82.9079100 16.2812371 71.1163334 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 -- 37.2529 47.4966 100.2162 Red. masses -- 5.8846 4.6039 2.2353 Frc consts -- 0.0048 0.0061 0.0132 IR Inten -- 1.5876 6.2046 2.2280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.06 -0.30 -0.04 0.01 -0.23 -0.01 0.03 0.11 2 6 -0.10 -0.02 -0.07 0.05 0.03 0.07 -0.03 0.00 -0.01 3 7 -0.07 0.01 0.05 0.01 -0.01 -0.01 -0.07 -0.03 -0.15 4 6 -0.05 0.02 0.13 0.01 -0.03 -0.02 -0.06 -0.03 -0.09 5 6 -0.04 0.03 0.15 0.01 -0.04 0.04 -0.05 -0.03 -0.04 6 6 -0.05 0.02 0.13 0.01 -0.06 0.05 -0.02 -0.02 0.07 7 6 -0.05 0.02 0.09 0.01 -0.08 -0.02 -0.01 -0.02 0.08 8 6 -0.04 0.03 0.17 0.01 -0.08 -0.13 -0.01 -0.02 0.04 9 6 -0.04 0.03 0.19 0.01 -0.06 -0.11 -0.04 -0.03 -0.05 10 1 -0.03 0.04 0.22 0.02 -0.06 -0.16 -0.04 -0.03 -0.10 11 1 -0.04 0.03 0.19 0.01 -0.11 -0.21 -0.00 -0.02 0.07 12 1 -0.16 0.01 0.02 0.04 -0.14 0.00 -0.04 -0.04 0.06 13 35 0.12 -0.01 -0.08 -0.04 0.04 -0.00 0.06 0.02 0.00 14 1 -0.05 0.02 0.12 0.01 -0.06 0.13 -0.01 -0.01 0.14 15 1 -0.04 0.03 0.16 0.00 -0.03 0.10 -0.06 -0.03 -0.07 16 1 -0.08 -0.00 0.01 -0.01 -0.01 -0.03 -0.08 -0.03 -0.17 17 8 -0.08 -0.00 0.01 0.14 0.07 0.33 -0.02 0.00 0.00 18 1 -0.05 0.01 -0.41 -0.04 0.27 -0.50 -0.31 0.37 -0.13 19 1 -0.16 -0.06 -0.34 0.03 0.05 -0.04 0.12 0.12 0.60 20 1 -0.29 -0.14 -0.32 -0.16 -0.32 -0.38 0.16 -0.38 -0.12 4 5 6 A A A Frequencies -- 102.8411 142.4413 198.1182 Red. masses -- 1.5648 5.0518 4.7257 Frc consts -- 0.0098 0.0604 0.1093 IR Inten -- 1.6814 1.2077 6.0436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 -0.01 0.20 -0.02 -0.11 0.12 -0.05 2 6 -0.02 0.00 -0.01 0.07 0.01 -0.03 -0.00 -0.01 0.08 3 7 -0.05 -0.02 -0.11 -0.02 -0.10 -0.01 0.01 -0.04 0.28 4 6 -0.03 -0.02 -0.06 0.01 -0.12 0.06 -0.06 -0.08 -0.03 5 6 -0.03 -0.02 -0.03 -0.01 -0.14 -0.10 -0.03 -0.05 -0.18 6 6 -0.01 -0.01 0.04 -0.01 -0.11 -0.09 -0.02 0.04 -0.11 7 6 -0.00 -0.02 0.05 -0.02 -0.07 -0.00 -0.02 0.08 0.06 8 6 -0.01 -0.02 0.02 0.00 -0.07 0.17 -0.11 0.02 -0.03 9 6 -0.02 -0.02 -0.03 0.03 -0.09 0.28 -0.14 -0.08 -0.20 10 1 -0.02 -0.02 -0.06 0.07 -0.07 0.46 -0.19 -0.12 -0.29 11 1 -0.00 -0.02 0.03 0.00 -0.05 0.27 -0.16 0.05 0.01 12 1 -0.02 -0.03 0.04 -0.04 -0.00 -0.02 -0.01 0.15 0.06 13 35 0.03 0.01 0.00 -0.04 0.07 -0.03 0.07 0.01 0.04 14 1 -0.01 -0.01 0.08 -0.01 -0.11 -0.20 0.01 0.05 -0.17 15 1 -0.04 -0.02 -0.05 -0.02 -0.17 -0.23 0.00 -0.10 -0.30 16 1 -0.06 -0.03 -0.15 -0.11 -0.10 -0.12 0.03 -0.01 0.43 17 8 0.02 0.02 0.09 0.19 -0.01 -0.08 0.05 -0.04 -0.05 18 1 0.21 -0.39 0.36 -0.13 0.23 -0.00 -0.09 0.13 -0.08 19 1 -0.12 -0.06 -0.46 0.10 0.32 -0.03 -0.03 0.20 -0.18 20 1 -0.10 0.52 0.28 -0.08 0.20 -0.01 -0.29 0.12 -0.03 7 8 9 A A A Frequencies -- 207.7035 305.0160 340.2460 Red. masses -- 4.7608 4.4226 4.9516 Frc consts -- 0.1210 0.2424 0.3377 IR Inten -- 1.2748 0.9645 1.1077 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.13 0.01 0.23 -0.12 -0.05 0.11 -0.02 -0.02 2 6 0.06 -0.06 -0.04 0.14 0.04 -0.00 -0.02 0.20 -0.04 3 7 -0.03 -0.14 -0.12 0.07 0.04 0.07 -0.00 0.06 -0.03 4 6 -0.00 -0.06 0.02 -0.01 0.01 -0.08 0.04 -0.20 0.03 5 6 0.13 0.05 0.20 -0.09 -0.03 -0.08 0.13 -0.17 0.07 6 6 0.09 0.16 0.07 -0.06 -0.00 0.16 0.10 -0.01 -0.09 7 6 -0.05 0.19 -0.02 -0.09 0.02 0.20 -0.01 0.07 -0.02 8 6 -0.12 0.13 0.01 -0.03 0.05 0.17 -0.09 -0.01 0.07 9 6 -0.12 -0.02 -0.04 -0.07 0.03 -0.08 -0.07 -0.20 -0.01 10 1 -0.20 -0.09 -0.11 -0.10 0.00 -0.12 -0.19 -0.29 -0.02 11 1 -0.22 0.17 0.00 0.05 0.06 0.32 -0.20 0.05 0.15 12 1 -0.08 0.24 -0.05 -0.22 -0.01 0.11 -0.01 0.20 -0.03 13 35 -0.03 -0.05 -0.02 -0.05 -0.01 -0.04 0.00 -0.00 0.00 14 1 0.19 0.24 0.11 -0.01 0.03 0.26 0.19 0.06 -0.20 15 1 0.26 0.03 0.37 -0.16 -0.01 -0.14 0.25 -0.21 0.12 16 1 -0.02 -0.13 -0.09 0.06 0.06 0.15 -0.19 0.13 0.06 17 8 0.19 -0.07 0.00 0.14 0.03 -0.05 -0.19 0.23 0.01 18 1 -0.15 0.15 0.06 0.39 -0.14 -0.10 0.25 -0.06 -0.05 19 1 0.11 0.26 0.01 0.07 -0.28 -0.02 -0.05 -0.20 0.05 20 1 -0.05 0.16 0.03 0.30 -0.16 -0.08 0.27 -0.05 -0.05 10 11 12 A A A Frequencies -- 376.1115 406.9587 527.4964 Red. masses -- 4.4827 2.9855 3.0215 Frc consts -- 0.3736 0.2913 0.4953 IR Inten -- 6.2916 0.4597 10.8607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.09 0.02 0.01 0.01 -0.01 0.03 0.07 -0.02 2 6 -0.06 -0.03 0.05 0.00 0.03 0.01 0.05 -0.07 -0.09 3 7 0.07 0.01 0.05 0.01 -0.00 0.03 0.11 0.01 -0.06 4 6 0.06 -0.02 -0.12 0.01 -0.05 0.00 0.14 0.05 0.16 5 6 0.12 -0.01 -0.07 -0.00 -0.05 -0.19 0.02 -0.06 0.01 6 6 0.16 0.01 0.12 0.08 0.08 0.20 -0.01 -0.09 -0.04 7 6 0.14 0.01 0.10 0.00 0.06 0.01 -0.06 0.01 0.22 8 6 0.16 0.02 0.18 -0.07 0.01 -0.19 -0.05 0.04 -0.04 9 6 0.09 -0.03 -0.10 0.02 -0.00 0.17 -0.03 0.07 -0.02 10 1 0.10 -0.02 -0.08 -0.01 -0.02 0.28 -0.17 -0.04 -0.30 11 1 0.22 0.06 0.44 -0.19 -0.01 -0.49 -0.04 -0.06 -0.38 12 1 0.01 0.02 0.01 0.01 -0.10 0.02 -0.09 0.02 0.19 13 35 -0.06 -0.01 -0.05 -0.00 -0.02 -0.00 -0.01 -0.00 -0.01 14 1 0.21 0.05 0.29 0.20 0.17 0.50 -0.02 -0.09 -0.39 15 1 0.14 -0.02 -0.05 0.02 -0.09 -0.31 -0.14 -0.06 -0.31 16 1 0.12 0.02 0.13 -0.07 -0.02 -0.15 0.11 -0.01 -0.16 17 8 -0.15 -0.03 0.03 -0.04 0.02 -0.01 -0.10 -0.02 0.05 18 1 -0.25 0.13 0.02 0.03 0.01 -0.02 -0.22 0.07 0.09 19 1 -0.01 0.26 -0.08 -0.00 0.00 -0.02 0.21 0.26 -0.00 20 1 -0.34 0.12 0.04 -0.00 0.00 -0.01 0.02 0.15 0.02 13 14 15 A A A Frequencies -- 556.5133 584.0427 596.8097 Red. masses -- 3.6779 2.6047 6.6502 Frc consts -- 0.6711 0.5235 1.3956 IR Inten -- 11.2079 0.5070 4.0219 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.09 0.03 -0.01 -0.01 0.03 0.01 -0.00 -0.00 2 6 -0.13 0.06 -0.11 0.06 0.06 0.29 -0.02 0.05 0.01 3 7 -0.12 -0.00 0.04 -0.04 -0.02 -0.12 -0.03 -0.03 0.01 4 6 -0.05 -0.00 0.18 0.01 0.00 0.06 -0.06 0.15 0.00 5 6 0.01 0.05 -0.03 0.01 0.00 0.02 0.23 0.25 -0.10 6 6 0.02 0.10 -0.02 -0.01 0.01 -0.03 0.28 -0.15 -0.02 7 6 0.18 0.07 0.17 0.03 0.02 0.09 0.07 -0.14 0.03 8 6 0.08 -0.04 -0.01 0.01 -0.00 -0.01 -0.22 -0.27 0.08 9 6 0.07 -0.09 -0.03 0.02 -0.01 0.00 -0.27 0.14 0.04 10 1 0.09 -0.07 -0.32 -0.02 -0.04 -0.20 -0.11 0.26 -0.05 11 1 -0.05 -0.04 -0.22 -0.03 -0.03 -0.18 -0.13 -0.34 -0.02 12 1 0.12 0.03 0.12 0.02 0.02 0.08 0.01 0.17 -0.02 13 35 -0.02 -0.01 -0.03 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 14 1 -0.07 0.03 -0.25 -0.03 -0.01 -0.16 0.14 -0.26 0.08 15 1 0.05 -0.05 -0.35 -0.00 -0.02 -0.08 0.12 0.30 -0.09 16 1 -0.15 -0.02 -0.04 -0.06 -0.03 -0.19 0.02 -0.05 -0.03 17 8 0.15 0.04 0.00 -0.01 -0.01 -0.11 0.02 0.03 -0.02 18 1 -0.07 -0.18 0.13 0.43 0.13 -0.31 0.10 -0.02 -0.02 19 1 -0.25 -0.28 0.25 -0.12 -0.09 -0.29 -0.08 -0.09 0.02 20 1 0.30 -0.06 0.01 -0.50 -0.22 -0.03 0.06 -0.03 -0.02 16 17 18 A A A Frequencies -- 660.7234 707.3181 758.3606 Red. masses -- 5.3477 1.1516 3.5817 Frc consts -- 1.3755 0.3395 1.2136 IR Inten -- 71.2683 38.4251 8.7719 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.13 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 0.14 -0.10 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 3 7 -0.08 -0.12 0.03 -0.02 -0.02 -0.08 0.02 0.01 0.05 4 6 -0.13 -0.01 0.06 -0.00 -0.00 -0.01 -0.06 -0.04 -0.26 5 6 -0.08 0.19 -0.01 0.01 0.00 0.02 0.01 0.00 0.09 6 6 -0.08 0.17 -0.00 0.01 0.01 0.03 -0.04 -0.04 -0.15 7 6 0.19 0.01 0.00 0.00 -0.00 0.01 0.10 0.05 0.27 8 6 0.04 -0.14 0.03 -0.01 0.00 -0.04 -0.04 -0.01 -0.13 9 6 0.01 -0.12 0.01 0.00 0.01 0.02 0.02 0.03 0.12 10 1 0.11 -0.04 -0.06 0.03 0.03 0.16 0.07 0.07 0.38 11 1 -0.10 -0.08 0.05 0.01 0.02 0.07 -0.06 -0.01 -0.14 12 1 0.16 -0.04 -0.02 0.01 -0.06 0.02 0.25 0.11 0.37 13 35 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 14 1 -0.27 0.04 0.01 -0.03 -0.02 -0.17 -0.03 -0.03 -0.01 15 1 0.02 0.12 -0.10 -0.05 -0.04 -0.27 0.11 0.08 0.59 16 1 -0.12 -0.11 0.06 0.21 0.14 0.88 0.02 0.01 0.07 17 8 -0.20 -0.03 0.05 0.00 0.00 0.01 0.00 -0.00 0.00 18 1 0.15 0.17 -0.07 0.03 0.00 -0.01 -0.02 -0.01 0.02 19 1 0.46 0.31 -0.17 -0.01 -0.01 -0.00 0.00 0.00 0.01 20 1 0.13 0.16 -0.06 -0.03 -0.01 0.00 0.02 0.01 0.00 19 20 21 A A A Frequencies -- 805.9515 815.8864 870.1322 Red. masses -- 3.4473 1.4248 2.0553 Frc consts -- 1.3193 0.5588 0.9169 IR Inten -- 43.0707 14.4456 51.1013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.08 0.03 0.02 0.02 -0.01 0.02 -0.00 0.00 2 6 0.07 -0.07 -0.01 -0.02 0.01 -0.00 0.01 -0.02 0.00 3 7 0.06 0.28 -0.09 -0.03 -0.07 -0.02 -0.05 0.04 -0.04 4 6 0.06 0.03 0.01 -0.01 0.01 0.05 0.02 0.03 0.18 5 6 -0.05 0.03 -0.05 -0.02 -0.03 -0.08 -0.04 -0.06 -0.08 6 6 -0.05 0.08 -0.04 -0.01 -0.05 -0.06 0.01 -0.07 -0.02 7 6 0.03 0.03 -0.01 -0.01 0.00 -0.00 0.11 0.02 0.03 8 6 -0.07 -0.15 0.08 0.05 0.04 0.06 -0.04 0.06 -0.08 9 6 -0.02 -0.17 0.06 0.03 0.05 0.03 -0.06 0.01 -0.10 10 1 -0.11 -0.24 -0.18 -0.05 -0.01 -0.41 0.02 0.07 0.51 11 1 -0.29 -0.13 -0.18 -0.01 -0.06 -0.39 0.03 0.19 0.54 12 1 -0.02 0.18 -0.06 -0.03 0.16 -0.02 0.22 -0.00 0.10 13 35 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.03 0.09 0.27 0.11 0.03 0.45 0.05 -0.06 0.32 15 1 0.03 0.08 0.24 0.09 0.06 0.47 0.02 0.02 0.37 16 1 0.10 0.34 0.18 0.07 -0.01 0.37 -0.07 0.06 0.01 17 8 0.05 -0.05 0.00 -0.01 0.01 0.01 0.01 -0.02 -0.00 18 1 -0.29 -0.01 0.06 0.07 -0.00 -0.01 -0.01 0.01 -0.01 19 1 0.16 0.15 -0.06 -0.03 -0.03 0.02 0.06 0.04 -0.03 20 1 -0.27 0.00 0.09 0.08 0.01 -0.02 -0.03 0.00 0.01 22 23 24 A A A Frequencies -- 884.2402 920.3799 984.1364 Red. masses -- 3.9953 3.1696 3.9450 Frc consts -- 1.8405 1.5819 2.2512 IR Inten -- 56.3835 38.2255 15.9595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.00 0.03 -0.06 -0.01 0.02 0.00 -0.00 -0.00 2 6 -0.02 0.10 -0.01 0.01 0.04 -0.01 0.01 -0.01 -0.00 3 7 0.22 -0.20 -0.05 0.12 -0.07 -0.00 -0.04 -0.00 0.01 4 6 0.14 -0.00 0.07 0.04 -0.01 -0.05 0.01 -0.01 -0.01 5 6 -0.04 0.13 -0.08 -0.09 -0.01 0.06 0.03 0.28 -0.05 6 6 -0.12 0.14 -0.03 -0.07 -0.10 0.05 0.07 -0.19 0.01 7 6 -0.09 -0.02 0.06 0.30 0.02 -0.09 -0.13 -0.02 0.03 8 6 -0.04 -0.13 -0.02 -0.07 0.11 0.04 0.03 0.21 -0.04 9 6 0.01 -0.08 -0.04 -0.09 0.02 0.05 0.09 -0.26 0.03 10 1 0.11 -0.02 0.31 -0.30 -0.13 -0.21 -0.16 -0.46 0.09 11 1 0.04 -0.09 0.31 -0.37 0.20 -0.11 -0.15 0.30 -0.02 12 1 -0.02 -0.09 0.10 0.13 -0.02 -0.21 -0.01 -0.01 0.11 13 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 14 1 -0.15 0.14 0.18 -0.34 -0.31 0.09 -0.11 -0.34 0.06 15 1 0.05 0.20 0.31 -0.32 0.02 -0.19 -0.23 0.42 -0.01 16 1 0.37 -0.24 -0.03 0.16 -0.09 -0.03 -0.05 -0.00 0.01 17 8 -0.01 0.10 -0.02 0.00 0.05 -0.01 0.00 0.01 -0.00 18 1 0.03 -0.04 0.01 -0.03 -0.03 0.02 -0.00 -0.00 0.00 19 1 -0.27 -0.16 0.09 -0.10 -0.05 0.03 0.01 0.00 -0.00 20 1 0.01 -0.05 -0.01 -0.03 -0.02 0.01 -0.00 0.00 0.00 25 26 27 A A A Frequencies -- 991.0695 1005.4816 1032.3701 Red. masses -- 2.2692 1.3007 1.2215 Frc consts -- 1.3132 0.7748 0.7670 IR Inten -- 96.6789 1.1936 2.0552 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.18 -0.04 -0.01 -0.02 0.00 -0.00 -0.01 -0.00 2 6 -0.17 -0.02 0.05 0.02 0.01 -0.00 0.01 0.00 0.00 3 7 0.05 0.07 -0.02 -0.00 -0.02 0.00 -0.00 -0.01 -0.00 4 6 0.03 0.04 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 5 6 -0.01 -0.02 0.02 0.01 0.01 0.10 -0.01 -0.00 -0.01 6 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.10 0.01 -0.02 0.02 7 6 0.01 0.03 -0.01 -0.02 0.02 -0.00 0.02 0.02 0.01 8 6 -0.03 -0.03 0.01 0.01 -0.01 0.02 0.02 0.01 0.08 9 6 0.01 -0.06 -0.00 0.00 -0.01 -0.04 -0.01 -0.02 -0.10 10 1 0.02 -0.05 0.09 0.09 0.06 0.19 0.17 0.11 0.62 11 1 -0.13 0.01 0.00 0.01 -0.05 -0.10 -0.13 -0.10 -0.58 12 1 -0.02 0.12 -0.03 0.12 0.23 0.08 -0.29 0.07 -0.20 13 35 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 0.03 0.01 0.11 0.15 0.09 0.67 -0.05 -0.06 -0.18 15 1 -0.09 -0.01 -0.11 -0.16 -0.08 -0.57 -0.01 0.03 0.12 16 1 0.27 0.01 -0.07 -0.03 -0.02 -0.03 -0.00 -0.01 0.01 17 8 0.00 -0.14 0.02 -0.00 0.02 -0.00 -0.00 0.01 -0.00 18 1 0.52 0.01 -0.07 -0.06 -0.00 0.01 -0.02 -0.00 0.01 19 1 -0.34 -0.23 0.12 0.04 0.03 -0.01 0.01 0.01 0.00 20 1 0.49 -0.01 -0.18 -0.06 0.00 0.02 -0.01 0.01 0.01 28 29 30 A A A Frequencies -- 1060.3403 1074.6249 1082.1616 Red. masses -- 1.7779 1.8657 1.1710 Frc consts -- 1.1777 1.2694 0.8080 IR Inten -- 5.8342 4.0875 5.4301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.16 0.00 -0.02 -0.00 -0.00 0.00 -0.00 2 6 0.05 0.03 0.19 0.01 0.01 0.00 0.00 0.00 0.00 3 7 -0.01 -0.00 -0.03 0.01 -0.04 0.00 0.01 -0.00 -0.00 4 6 0.00 -0.00 0.00 -0.02 0.05 -0.00 0.00 0.00 -0.00 5 6 0.00 0.00 0.00 -0.06 -0.03 0.00 -0.02 -0.01 -0.01 6 6 -0.00 0.00 -0.00 0.03 -0.10 0.07 0.01 0.01 0.06 7 6 0.00 -0.01 0.00 -0.02 0.17 -0.02 -0.04 -0.00 -0.06 8 6 -0.00 0.00 -0.00 -0.01 -0.10 -0.06 0.01 -0.00 0.06 9 6 -0.00 0.00 0.00 0.08 -0.02 0.01 -0.02 -0.00 -0.02 10 1 -0.02 -0.01 -0.01 0.34 0.17 -0.18 0.01 0.02 0.08 11 1 0.01 0.01 0.02 -0.06 -0.01 0.26 -0.05 -0.04 -0.20 12 1 0.00 -0.04 0.00 -0.15 0.67 -0.12 0.78 0.22 0.49 13 35 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 14 1 -0.00 0.00 -0.00 0.05 -0.09 -0.17 -0.04 -0.03 -0.19 15 1 0.01 -0.01 -0.01 -0.32 0.10 0.08 -0.04 0.01 0.05 16 1 -0.00 0.00 0.00 0.05 -0.06 -0.01 0.02 -0.01 -0.00 17 8 -0.01 -0.01 -0.04 -0.01 0.02 -0.00 -0.00 0.00 -0.00 18 1 -0.45 -0.29 0.32 -0.09 -0.01 0.02 0.01 -0.01 0.00 19 1 0.08 0.06 0.36 0.07 0.04 -0.01 -0.02 -0.01 0.01 20 1 0.53 0.34 -0.02 -0.04 0.02 0.02 0.01 -0.00 -0.00 31 32 33 A A A Frequencies -- 1155.4977 1191.6366 1228.1044 Red. masses -- 2.2166 1.1595 1.1575 Frc consts -- 1.7437 0.9701 1.0285 IR Inten -- 434.1440 23.0053 25.2443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.09 0.02 0.02 -0.01 -0.00 -0.02 0.01 0.00 2 6 0.25 -0.08 -0.05 -0.06 0.01 0.01 0.04 -0.01 -0.01 3 7 -0.05 0.02 0.01 -0.00 0.01 -0.00 0.02 0.02 -0.01 4 6 0.03 -0.02 -0.00 0.03 -0.06 0.00 -0.04 -0.01 0.01 5 6 -0.02 0.01 0.00 0.01 0.02 -0.01 0.05 0.00 -0.01 6 6 0.01 0.00 0.00 -0.02 0.01 0.03 -0.03 -0.02 0.01 7 6 0.01 0.02 0.00 0.00 0.00 -0.00 -0.03 -0.01 0.00 8 6 0.02 -0.02 -0.02 0.02 -0.00 -0.03 -0.03 0.02 0.00 9 6 -0.01 0.02 0.00 -0.02 0.03 0.00 0.04 0.00 -0.01 10 1 -0.15 -0.07 0.04 -0.29 -0.18 0.10 0.38 0.26 -0.12 11 1 0.23 -0.10 0.00 0.49 -0.20 -0.02 -0.34 0.16 0.04 12 1 -0.06 0.19 -0.05 -0.06 0.48 -0.06 0.00 0.04 0.03 13 35 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 14 1 -0.01 -0.02 -0.01 -0.42 -0.27 0.08 -0.42 -0.30 0.13 15 1 -0.07 0.04 0.01 0.23 -0.08 -0.05 0.52 -0.22 -0.08 16 1 -0.30 0.10 0.05 -0.03 0.02 0.00 0.02 0.02 -0.01 17 8 -0.04 0.00 0.01 0.01 -0.01 -0.00 -0.01 -0.01 0.00 18 1 0.23 -0.14 0.09 -0.02 0.03 -0.02 0.02 -0.02 0.02 19 1 -0.56 -0.36 0.20 0.09 0.06 -0.03 -0.07 -0.04 0.02 20 1 0.17 -0.17 -0.14 -0.01 0.04 0.02 0.01 -0.03 -0.02 34 35 36 A A A Frequencies -- 1306.4446 1367.5651 1391.8668 Red. masses -- 1.7413 1.6157 2.1935 Frc consts -- 1.7511 1.7803 2.5038 IR Inten -- 7.2764 7.8942 80.8290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 -0.00 2 6 0.05 -0.02 -0.01 0.02 0.00 -0.01 -0.01 -0.02 0.01 3 7 0.00 -0.02 0.00 0.04 0.02 -0.01 -0.11 -0.04 0.03 4 6 -0.11 0.19 -0.00 -0.09 0.00 0.02 0.13 0.11 -0.05 5 6 -0.01 -0.05 0.01 0.02 -0.01 -0.00 0.05 -0.04 -0.00 6 6 -0.01 -0.02 0.02 0.02 -0.05 -0.02 -0.02 -0.02 -0.01 7 6 0.01 -0.04 0.01 -0.01 0.18 -0.02 -0.05 0.15 -0.01 8 6 0.04 0.02 -0.02 0.00 0.00 0.02 0.05 -0.13 0.02 9 6 -0.01 -0.07 0.02 -0.06 -0.06 0.02 0.06 0.06 -0.02 10 1 -0.31 -0.30 0.12 0.14 0.09 -0.06 -0.46 -0.33 0.15 11 1 0.02 0.04 0.01 0.57 -0.27 -0.11 -0.41 0.07 0.07 12 1 -0.03 0.22 -0.04 0.08 -0.59 0.07 0.04 -0.42 0.07 13 35 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 1 0.22 0.15 -0.09 -0.14 -0.18 0.09 -0.31 -0.24 0.12 15 1 0.45 -0.28 -0.06 -0.00 -0.00 0.01 0.08 -0.05 -0.00 16 1 0.52 -0.18 -0.10 0.26 -0.05 -0.05 -0.13 -0.04 0.04 17 8 -0.00 0.04 -0.01 -0.00 0.00 0.00 0.00 0.02 -0.01 18 1 -0.02 -0.04 0.04 -0.00 -0.03 0.04 -0.01 0.02 -0.02 19 1 -0.02 -0.01 0.01 -0.01 -0.00 0.00 0.02 -0.01 -0.00 20 1 -0.03 -0.05 -0.02 -0.02 -0.04 -0.02 -0.01 0.03 0.02 37 38 39 A A A Frequencies -- 1404.4134 1451.7654 1462.1886 Red. masses -- 1.2561 1.9659 1.1013 Frc consts -- 1.4597 2.4411 1.3873 IR Inten -- 42.6131 60.1673 29.4250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.07 0.04 0.02 -0.00 -0.00 0.04 -0.03 -0.01 2 6 0.03 -0.01 -0.01 -0.01 0.02 0.00 0.02 0.00 -0.01 3 7 -0.00 0.00 0.00 0.07 0.01 -0.02 0.00 -0.01 0.00 4 6 -0.01 0.00 0.00 -0.01 -0.10 0.02 -0.00 0.04 -0.01 5 6 -0.00 0.00 0.00 -0.11 0.13 0.00 0.02 -0.03 -0.00 6 6 -0.00 -0.01 0.00 -0.05 -0.14 0.03 0.00 0.02 -0.00 7 6 -0.00 0.01 -0.00 0.01 0.09 -0.02 0.00 -0.01 0.00 8 6 0.00 -0.00 -0.00 0.02 -0.05 0.01 -0.00 0.01 -0.00 9 6 -0.00 0.00 0.00 0.02 0.07 -0.02 -0.01 -0.03 0.01 10 1 0.00 0.00 -0.00 -0.15 -0.06 0.04 0.05 0.02 -0.01 11 1 0.00 -0.00 -0.00 -0.07 -0.01 0.01 0.06 -0.01 -0.01 12 1 0.00 -0.01 0.00 0.04 -0.12 0.01 -0.00 0.01 -0.00 13 35 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 14 1 0.02 0.01 -0.00 0.47 0.25 -0.14 -0.06 -0.03 0.02 15 1 0.04 -0.02 -0.01 0.60 -0.19 -0.11 -0.06 0.01 0.01 16 1 -0.01 0.00 0.00 -0.24 0.10 0.04 -0.04 0.01 0.01 17 8 -0.00 0.01 0.00 0.00 -0.03 0.00 -0.01 -0.02 0.00 18 1 0.42 0.17 -0.42 -0.08 0.11 -0.08 -0.22 0.43 -0.37 19 1 0.27 0.34 -0.12 -0.10 -0.12 0.05 -0.30 -0.37 0.14 20 1 0.55 0.26 0.11 -0.05 0.14 0.07 -0.07 0.53 0.28 40 41 42 A A A Frequencies -- 1474.9552 1511.5536 1546.0755 Red. masses -- 1.0430 2.7083 2.2191 Frc consts -- 1.3369 3.6458 3.1252 IR Inten -- 14.3483 315.0513 445.6129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.05 0.01 0.00 -0.00 0.01 -0.01 -0.00 2 6 -0.01 -0.00 -0.02 -0.03 -0.02 0.01 0.03 -0.05 0.00 3 7 0.00 0.00 0.00 -0.10 -0.05 0.03 -0.15 0.04 0.03 4 6 0.00 -0.00 0.00 0.24 0.14 -0.08 0.11 -0.11 -0.01 5 6 -0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.12 0.05 0.02 6 6 0.00 0.00 -0.00 -0.11 -0.05 0.03 0.08 0.01 -0.02 7 6 -0.00 -0.00 0.00 0.05 0.00 -0.01 0.01 -0.02 0.00 8 6 -0.00 -0.00 0.00 -0.09 0.06 0.01 -0.12 0.00 0.03 9 6 0.00 0.00 -0.00 -0.07 -0.13 0.04 0.09 0.05 -0.03 10 1 -0.00 -0.00 0.00 0.45 0.25 -0.15 0.07 0.04 -0.03 11 1 -0.00 0.00 0.00 0.39 -0.16 -0.06 0.05 -0.09 -0.00 12 1 -0.00 0.00 -0.00 0.05 0.01 -0.02 0.02 -0.05 0.00 13 35 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 0.00 0.00 0.00 0.20 0.19 -0.08 0.03 -0.04 0.00 15 1 -0.00 0.00 -0.00 0.37 -0.14 -0.06 0.09 -0.06 -0.01 16 1 -0.00 -0.00 -0.02 -0.33 0.02 0.08 0.85 -0.27 -0.16 17 8 0.00 0.00 0.00 0.00 0.02 -0.00 -0.00 0.05 -0.01 18 1 0.45 -0.19 -0.02 0.04 -0.05 0.05 -0.04 0.08 -0.06 19 1 0.17 0.12 0.68 0.06 0.06 -0.02 -0.06 -0.07 0.03 20 1 -0.43 0.21 0.12 0.01 -0.07 -0.04 -0.01 0.09 0.05 43 44 45 A A A Frequencies -- 1595.4528 1673.6711 1848.7960 Red. masses -- 3.6683 5.6323 9.5721 Frc consts -- 5.5016 9.2956 19.2769 IR Inten -- 119.3259 234.7586 163.1374 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.04 -0.05 0.02 2 6 0.01 -0.03 0.00 0.04 0.01 -0.01 0.20 0.64 -0.16 3 7 -0.09 0.06 0.01 -0.04 0.02 0.01 -0.13 -0.02 0.03 4 6 0.06 -0.14 0.01 -0.11 -0.04 0.03 0.08 0.03 -0.02 5 6 0.16 0.04 -0.04 0.35 -0.00 -0.08 -0.03 -0.00 0.01 6 6 -0.18 -0.06 0.05 -0.32 -0.08 0.09 0.02 0.01 -0.01 7 6 -0.02 0.03 0.00 0.07 0.01 -0.03 -0.00 0.00 0.00 8 6 0.26 -0.04 -0.06 -0.26 0.01 0.06 0.02 -0.01 -0.00 9 6 -0.24 0.01 0.05 0.26 0.07 -0.07 -0.02 -0.00 0.01 10 1 0.10 0.30 -0.07 -0.15 -0.27 0.08 -0.06 -0.04 0.02 11 1 -0.26 0.23 0.03 0.22 -0.23 -0.01 -0.02 0.01 0.00 12 1 -0.04 0.15 -0.02 0.11 0.05 0.00 -0.00 -0.01 0.00 13 35 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 0.10 0.18 -0.06 0.18 0.34 -0.10 -0.02 -0.02 0.01 15 1 -0.11 0.19 -0.01 -0.26 0.31 0.01 0.02 -0.03 -0.00 16 1 0.61 -0.15 -0.12 0.17 -0.05 -0.03 0.41 -0.18 -0.07 17 8 0.00 0.03 -0.00 -0.01 -0.01 0.00 -0.07 -0.42 0.09 18 1 -0.02 0.03 -0.03 -0.01 0.00 -0.01 -0.07 -0.09 0.10 19 1 -0.03 -0.04 0.01 -0.01 -0.01 0.00 0.12 0.14 -0.05 20 1 -0.01 0.04 0.02 -0.00 0.01 0.01 -0.10 -0.11 -0.02 46 47 48 A A A Frequencies -- 3033.6929 3075.1734 3089.8330 Red. masses -- 1.0394 1.0831 1.0999 Frc consts -- 5.6358 6.0350 6.1867 IR Inten -- 12.1628 24.1036 0.0436 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 -0.09 2 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 -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 6 0.00 -0.00 -0.00 0.05 -0.00 -0.07 0.00 -0.00 -0.00 8 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 1 -0.00 0.00 0.00 0.01 0.02 -0.00 0.00 0.00 0.00 12 1 -0.00 0.00 0.00 -0.56 0.03 0.83 -0.00 -0.00 0.00 13 35 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 1 0.00 -0.00 0.00 0.02 -0.02 0.00 -0.00 -0.00 -0.00 15 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 1 -0.18 -0.46 -0.45 0.00 0.00 0.00 0.19 0.50 0.45 19 1 -0.23 0.24 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 20 1 0.07 -0.28 0.60 -0.00 0.00 -0.00 0.07 -0.32 0.62 49 50 51 A A A Frequencies -- 3161.8651 3174.4752 3195.3825 Red. masses -- 1.1002 1.0905 1.0922 Frc consts -- 6.4805 6.4748 6.5706 IR Inten -- 0.7895 0.0060 4.1850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.03 -0.07 0.02 -0.00 -0.00 0.00 6 6 0.00 0.00 -0.00 -0.01 0.02 -0.00 0.01 -0.01 -0.00 7 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.08 0.02 9 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 10 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.05 -0.07 0.00 11 1 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.37 0.88 -0.23 12 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.02 13 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.00 -0.00 0.15 -0.21 -0.00 -0.07 0.09 0.00 15 1 0.00 0.00 -0.00 0.37 0.86 -0.22 0.01 0.02 -0.00 16 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 17 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 1 -0.07 -0.15 -0.15 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 0.67 -0.66 -0.05 -0.00 0.00 0.00 0.00 -0.00 0.00 20 1 0.02 -0.09 0.20 -0.00 0.00 -0.00 0.00 -0.00 0.00 52 53 54 A A A Frequencies -- 3200.6288 3252.6543 3549.6840 Red. masses -- 1.0959 1.0938 1.0772 Frc consts -- 6.6145 6.8179 7.9973 IR Inten -- 4.7097 27.5914 83.5307 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.07 0.02 4 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 -0.01 -0.02 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 0.05 -0.07 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 8 6 0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 9 6 0.00 -0.00 0.00 0.05 -0.07 -0.00 0.00 0.00 -0.00 10 1 -0.01 0.01 -0.00 -0.60 0.79 0.01 0.00 -0.00 -0.00 11 1 -0.04 -0.10 0.03 0.04 0.08 -0.02 0.00 0.00 -0.00 12 1 -0.02 -0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 1 -0.57 0.77 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 1 0.10 0.22 -0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.25 0.94 -0.21 17 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 19 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 20 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 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 35 and mass 78.91834 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 213.98675 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 750.107691 5807.667073 6123.808829 X 0.999813 0.002068 -0.019210 Y -0.002851 0.999161 -0.040850 Z 0.019110 0.040898 0.998981 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11547 0.01491 0.01414 Rotational constants (GHZ): 2.40598 0.31075 0.29471 Zero-point vibrational energy 409875.4 (Joules/Mol) 97.96257 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 53.60 68.34 144.19 147.97 204.94 (Kelvin) 285.05 298.84 438.85 489.54 541.14 585.52 758.95 800.70 840.31 858.68 950.63 1017.67 1091.11 1159.58 1173.88 1251.93 1272.22 1324.22 1415.95 1425.93 1446.66 1485.35 1525.59 1546.15 1556.99 1662.50 1714.50 1766.97 1879.68 1967.62 2002.59 2020.64 2088.77 2103.76 2122.13 2174.79 2224.46 2295.50 2408.04 2660.01 4364.81 4424.49 4445.58 4549.22 4567.36 4597.44 4604.99 4679.84 5107.20 Zero-point correction= 0.156113 (Hartree/Particle) Thermal correction to Energy= 0.167021 Thermal correction to Enthalpy= 0.167965 Thermal correction to Gibbs Free Energy= 0.117104 Sum of electronic and zero-point Energies= -3014.104609 Sum of electronic and thermal Energies= -3014.093701 Sum of electronic and thermal Enthalpies= -3014.092757 Sum of electronic and thermal Free Energies= -3014.143618 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 104.807 39.327 107.046 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.986 Rotational 0.889 2.981 31.656 Vibrational 103.030 33.366 33.404 Vibration 1 0.594 1.982 5.400 Vibration 2 0.595 1.979 4.919 Vibration 3 0.604 1.949 3.450 Vibration 4 0.605 1.947 3.400 Vibration 5 0.616 1.911 2.771 Vibration 6 0.637 1.843 2.151 Vibration 7 0.641 1.829 2.064 Vibration 8 0.696 1.664 1.389 Vibration 9 0.720 1.595 1.211 Vibration 10 0.747 1.521 1.055 Vibration 11 0.772 1.455 0.937 Vibration 12 0.882 1.189 0.593 Vibration 13 0.912 1.125 0.531 Vibration 14 0.941 1.066 0.478 Vibration 15 0.955 1.039 0.455 Q Log10(Q) Ln(Q) Total Bot 0.136737D-53 -53.864115 -124.026708 Total V=0 0.876908D+18 17.942954 41.315178 Vib (Bot) 0.601080D-68 -68.221068 -157.084814 Vib (Bot) 1 0.555516D+01 0.744697 1.714728 Vib (Bot) 2 0.435340D+01 0.638828 1.470957 Vib (Bot) 3 0.204776D+01 0.311279 0.716747 Vib (Bot) 4 0.199447D+01 0.299827 0.690377 Vib (Bot) 5 0.142656D+01 0.154289 0.355263 Vib (Bot) 6 0.100717D+01 0.003101 0.007140 Vib (Bot) 7 0.957123D+00 -0.019032 -0.043823 Vib (Bot) 8 0.621725D+00 -0.206401 -0.475257 Vib (Bot) 9 0.545652D+00 -0.263084 -0.605774 Vib (Bot) 10 0.482025D+00 -0.316930 -0.729758 Vib (Bot) 11 0.435729D+00 -0.360784 -0.830735 Vib (Bot) 12 0.303891D+00 -0.517282 -1.191087 Vib (Bot) 13 0.280226D+00 -0.552492 -1.272159 Vib (Bot) 14 0.259852D+00 -0.585275 -1.347645 Vib (Bot) 15 0.251017D+00 -0.600297 -1.382236 Vib (V=0) 0.385479D+04 3.586001 8.257072 Vib (V=0) 1 0.607762D+01 0.783733 1.804613 Vib (V=0) 2 0.488202D+01 0.688599 1.585558 Vib (V=0) 3 0.260792D+01 0.416294 0.958553 Vib (V=0) 4 0.255619D+01 0.407592 0.938516 Vib (V=0) 5 0.201164D+01 0.303551 0.698951 Vib (V=0) 6 0.162445D+01 0.210706 0.485168 Vib (V=0) 7 0.157985D+01 0.198617 0.457333 Vib (V=0) 8 0.129784D+01 0.113220 0.260698 Vib (V=0) 9 0.124009D+01 0.093454 0.215185 Vib (V=0) 10 0.119451D+01 0.077191 0.177739 Vib (V=0) 11 0.116322D+01 0.065662 0.151191 Vib (V=0) 12 0.108511D+01 0.035472 0.081678 Vib (V=0) 13 0.107317D+01 0.030670 0.070619 Vib (V=0) 14 0.106349D+01 0.026734 0.061558 Vib (V=0) 15 0.105947D+01 0.025090 0.057771 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.123037D+09 8.090034 18.627992 Rotational 0.184892D+07 6.266919 14.430114 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004433 -0.000005149 0.000000452 2 6 -0.000040619 -0.000012779 -0.000018195 3 7 0.000032804 -0.000001508 0.000008144 4 6 -0.000042442 -0.000006301 0.000022386 5 6 0.000020161 -0.000007115 0.000012891 6 6 0.000010484 0.000013749 -0.000007845 7 6 -0.000003279 -0.000008417 0.000006302 8 6 -0.000003184 -0.000009829 0.000005975 9 6 0.000020172 0.000015536 -0.000032415 10 1 0.000000748 -0.000004324 0.000002739 11 1 0.000002405 -0.000000163 -0.000001648 12 1 -0.000003009 0.000001327 0.000000445 13 35 0.000003158 0.000003827 -0.000000777 14 1 -0.000004855 0.000000424 0.000000424 15 1 -0.000004369 0.000007407 -0.000000272 16 1 -0.000005090 0.000003139 0.000000329 17 8 0.000010610 0.000007858 -0.000000531 18 1 -0.000000490 0.000002543 0.000000061 19 1 0.000003402 0.000000610 0.000000957 20 1 -0.000001040 -0.000000836 0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042442 RMS 0.000012265 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031103 RMS 0.000005880 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 --- 0.00066 0.00449 0.00466 0.00776 0.00927 Eigenvalues --- 0.01260 0.01633 0.01927 0.02032 0.02089 Eigenvalues --- 0.02417 0.03057 0.03307 0.03621 0.04923 Eigenvalues --- 0.05414 0.05493 0.09070 0.10070 0.11361 Eigenvalues --- 0.11750 0.12019 0.12420 0.12624 0.12739 Eigenvalues --- 0.13093 0.13817 0.14626 0.16371 0.16434 Eigenvalues --- 0.19290 0.20390 0.21513 0.23631 0.27181 Eigenvalues --- 0.28998 0.29711 0.31490 0.33275 0.33706 Eigenvalues --- 0.33763 0.34207 0.35258 0.35453 0.35657 Eigenvalues --- 0.36013 0.36148 0.36963 0.45007 0.46652 Eigenvalues --- 0.48785 0.57288 0.63278 0.89804 Angle between quadratic step and forces= 74.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048450 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83362 -0.00000 0.00000 -0.00002 -0.00002 2.83360 R2 2.06693 -0.00000 0.00000 -0.00002 -0.00002 2.06692 R3 2.05331 -0.00000 0.00000 -0.00001 -0.00001 2.05330 R4 2.06697 -0.00000 0.00000 0.00001 0.00001 2.06698 R5 2.75632 0.00003 0.00000 0.00017 0.00017 2.75648 R6 2.25694 -0.00001 0.00000 -0.00003 -0.00003 2.25691 R7 2.52892 0.00001 0.00000 -0.00000 -0.00000 2.52892 R8 1.91670 -0.00000 0.00000 -0.00001 -0.00001 1.91670 R9 2.72352 0.00002 0.00000 0.00007 0.00007 2.72359 R10 2.71414 -0.00003 0.00000 -0.00010 -0.00010 2.71404 R11 2.54101 -0.00001 0.00000 -0.00002 -0.00002 2.54100 R12 2.04845 -0.00000 0.00000 -0.00000 -0.00000 2.04845 R13 2.78500 0.00001 0.00000 0.00003 0.00003 2.78503 R14 2.04648 -0.00000 0.00000 -0.00001 -0.00001 2.04647 R15 2.78420 0.00000 0.00000 0.00001 0.00001 2.78421 R16 2.06374 -0.00000 0.00000 -0.00001 -0.00001 2.06372 R17 3.80269 0.00000 0.00000 0.00003 0.00003 3.80273 R18 2.55033 0.00001 0.00000 0.00002 0.00002 2.55035 R19 2.04709 -0.00000 0.00000 -0.00001 -0.00001 2.04708 R20 2.03631 -0.00000 0.00000 0.00000 0.00000 2.03631 A1 1.93131 0.00000 0.00000 0.00005 0.00005 1.93136 A2 1.89770 0.00000 0.00000 0.00002 0.00002 1.89771 A3 1.93067 -0.00000 0.00000 -0.00006 -0.00006 1.93061 A4 1.90965 -0.00000 0.00000 0.00005 0.00005 1.90970 A5 1.88477 -0.00000 0.00000 -0.00000 -0.00000 1.88477 A6 1.90962 -0.00000 0.00000 -0.00005 -0.00005 1.90957 A7 1.96645 -0.00000 0.00000 -0.00005 -0.00005 1.96640 A8 2.20752 0.00001 0.00000 0.00008 0.00008 2.20760 A9 2.10921 -0.00000 0.00000 -0.00003 -0.00003 2.10918 A10 2.26277 0.00000 0.00000 -0.00001 -0.00001 2.26276 A11 1.99874 -0.00000 0.00000 -0.00002 -0.00002 1.99873 A12 2.02167 0.00000 0.00000 0.00002 0.00002 2.02170 A13 2.03977 -0.00000 0.00000 -0.00002 -0.00002 2.03975 A14 2.14873 0.00000 0.00000 0.00001 0.00001 2.14874 A15 2.09468 0.00000 0.00000 0.00000 0.00000 2.09468 A16 2.10702 0.00000 0.00000 0.00001 0.00001 2.10703 A17 2.07404 -0.00000 0.00000 -0.00003 -0.00003 2.07400 A18 2.10211 0.00000 0.00000 0.00002 0.00002 2.10213 A19 2.12069 -0.00001 0.00000 -0.00003 -0.00003 2.12066 A20 2.10763 0.00000 0.00000 0.00003 0.00003 2.10766 A21 2.05486 0.00000 0.00000 -0.00001 -0.00001 2.05486 A22 2.01778 -0.00000 0.00000 0.00000 0.00000 2.01778 A23 1.95338 0.00000 0.00000 0.00006 0.00006 1.95344 A24 1.86766 -0.00001 0.00000 -0.00010 -0.00010 1.86756 A25 1.95230 -0.00000 0.00000 -0.00000 -0.00000 1.95230 A26 1.86631 0.00001 0.00000 0.00004 0.00004 1.86635 A27 1.78682 0.00000 0.00000 -0.00001 -0.00001 1.78681 A28 2.14319 0.00000 0.00000 -0.00000 -0.00000 2.14319 A29 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 A30 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A31 2.08271 0.00000 0.00000 0.00001 0.00001 2.08272 A32 2.08234 0.00000 0.00000 0.00004 0.00004 2.08238 A33 2.11812 -0.00000 0.00000 -0.00005 -0.00005 2.11807 D1 1.04249 -0.00000 0.00000 -0.00066 -0.00066 1.04183 D2 -2.09886 -0.00000 0.00000 -0.00072 -0.00072 -2.09958 D3 3.14027 0.00000 0.00000 -0.00056 -0.00056 3.13971 D4 -0.00108 0.00000 0.00000 -0.00062 -0.00062 -0.00170 D5 -1.04556 -0.00000 0.00000 -0.00065 -0.00065 -1.04621 D6 2.09628 -0.00000 0.00000 -0.00071 -0.00071 2.09557 D7 3.13701 0.00000 0.00000 0.00056 0.00056 3.13757 D8 -0.00369 0.00000 0.00000 0.00092 0.00092 -0.00277 D9 -0.00481 0.00000 0.00000 0.00061 0.00061 -0.00420 D10 3.13767 0.00000 0.00000 0.00098 0.00098 3.13865 D11 -3.14105 0.00000 0.00000 0.00047 0.00047 -3.14057 D12 -0.00202 0.00000 0.00000 0.00065 0.00065 -0.00136 D13 -0.00035 -0.00000 0.00000 0.00010 0.00010 -0.00025 D14 3.13868 0.00000 0.00000 0.00028 0.00028 3.13896 D15 3.12171 0.00000 0.00000 0.00010 0.00010 3.12181 D16 -0.01319 0.00000 0.00000 0.00036 0.00036 -0.01283 D17 -0.01741 -0.00000 0.00000 -0.00007 -0.00007 -0.01747 D18 3.13088 0.00000 0.00000 0.00019 0.00019 3.13107 D19 -3.12193 -0.00000 0.00000 -0.00023 -0.00023 -3.12216 D20 0.01395 -0.00000 0.00000 -0.00013 -0.00013 0.01383 D21 0.01702 0.00000 0.00000 -0.00004 -0.00004 0.01698 D22 -3.13028 0.00000 0.00000 0.00006 0.00006 -3.13022 D23 -0.00144 0.00000 0.00000 0.00010 0.00010 -0.00134 D24 -3.13852 0.00000 0.00000 0.00014 0.00014 -3.13838 D25 3.13335 -0.00000 0.00000 -0.00016 -0.00016 3.13319 D26 -0.00373 -0.00000 0.00000 -0.00013 -0.00013 -0.00386 D27 0.01914 -0.00000 0.00000 -0.00003 -0.00003 0.01910 D28 2.28176 -0.00000 0.00000 0.00003 0.00003 2.28179 D29 -2.05730 -0.00000 0.00000 -0.00001 -0.00001 -2.05731 D30 -3.12684 -0.00000 0.00000 -0.00006 -0.00006 -3.12690 D31 -0.86421 -0.00000 0.00000 -0.00001 -0.00001 -0.86422 D32 1.07991 -0.00000 0.00000 -0.00004 -0.00004 1.07987 D33 -0.01956 0.00000 0.00000 -0.00008 -0.00008 -0.01964 D34 3.12577 0.00000 0.00000 -0.00008 -0.00008 3.12569 D35 -2.28271 -0.00000 0.00000 -0.00017 -0.00017 -2.28288 D36 0.86262 -0.00000 0.00000 -0.00017 -0.00017 0.86246 D37 2.05762 -0.00001 0.00000 -0.00018 -0.00018 2.05744 D38 -1.08023 -0.00000 0.00000 -0.00018 -0.00018 -1.08041 D39 0.00197 0.00000 0.00000 0.00012 0.00012 0.00208 D40 -3.13380 -0.00000 0.00000 0.00001 0.00001 -3.13379 D41 3.13972 -0.00000 0.00000 0.00011 0.00011 3.13984 D42 0.00395 -0.00000 0.00000 0.00001 0.00001 0.00397 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003078 0.001800 NO RMS Displacement 0.000485 0.001200 YES Predicted change in Energy=-1.969917D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4995 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0938 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0866 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R6 R(2,17) 1.1943 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3382 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0143 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4413 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4362 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3446 -DE/DX = 0.0 ! ! R12 R(5,15) 1.084 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4738 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0829 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4733 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0921 -DE/DX = 0.0 ! ! R17 R(7,13) 2.0123 -DE/DX = 0.0 ! ! R18 R(8,9) 1.3496 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0833 -DE/DX = 0.0 ! ! R20 R(9,10) 1.0776 -DE/DX = 0.0 ! ! A1 A(2,1,18) 110.6585 -DE/DX = 0.0 ! ! A2 A(2,1,19) 108.731 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.6158 -DE/DX = 0.0 ! ! A4 A(18,1,19) 109.4177 -DE/DX = 0.0 ! ! A5 A(18,1,20) 107.9893 -DE/DX = 0.0 ! ! A6 A(19,1,20) 109.4102 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6666 -DE/DX = 0.0 ! ! A8 A(1,2,17) 126.4863 -DE/DX = 0.0 ! ! A9 A(3,2,17) 120.8471 -DE/DX = 0.0 ! ! A10 A(2,3,4) 129.6466 -DE/DX = 0.0 ! ! A11 A(2,3,16) 114.5187 -DE/DX = 0.0 ! ! A12 A(4,3,16) 115.8346 -DE/DX = 0.0 ! ! A13 A(3,4,5) 116.8693 -DE/DX = 0.0 ! ! A14 A(3,4,9) 123.114 -DE/DX = 0.0 ! ! A15 A(5,4,9) 120.0166 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.724 -DE/DX = 0.0 ! ! A17 A(4,5,15) 118.8317 -DE/DX = 0.0 ! ! A18 A(6,5,15) 120.4431 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.5049 -DE/DX = 0.0 ! ! A20 A(5,6,14) 120.76 -DE/DX = 0.0 ! ! A21 A(7,6,14) 117.7346 -DE/DX = 0.0 ! ! A22 A(6,7,8) 115.6105 -DE/DX = 0.0 ! ! A23 A(6,7,12) 111.9239 -DE/DX = 0.0 ! ! A24 A(6,7,13) 107.0036 -DE/DX = 0.0 ! ! A25 A(8,7,12) 111.8583 -DE/DX = 0.0 ! ! A26 A(8,7,13) 106.9337 -DE/DX = 0.0 ! ! A27 A(12,7,13) 102.3766 -DE/DX = 0.0 ! ! A28 A(7,8,9) 122.7957 -DE/DX = 0.0 ! ! A29 A(7,8,11) 117.2151 -DE/DX = 0.0 ! ! A30 A(9,8,11) 119.9889 -DE/DX = 0.0 ! ! A31 A(4,9,8) 119.3313 -DE/DX = 0.0 ! ! A32 A(4,9,10) 119.3116 -DE/DX = 0.0 ! ! A33 A(8,9,10) 121.3564 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 59.6923 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) -120.2972 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 179.8921 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) -0.0974 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -59.9435 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) 120.067 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.7693 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) -0.1587 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) -0.2405 -DE/DX = 0.0 ! ! D10 D(17,2,3,16) 179.8314 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -179.9416 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -0.0782 -DE/DX = 0.0 ! ! D13 D(16,3,4,5) -0.0143 -DE/DX = 0.0 ! ! D14 D(16,3,4,9) 179.8491 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 178.8667 -DE/DX = 0.0 ! ! D16 D(3,4,5,15) -0.7349 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) -1.0012 -DE/DX = 0.0 ! ! D18 D(9,4,5,15) 179.3972 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) -178.8866 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) 0.7923 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 0.9727 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) -179.3485 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0767 -DE/DX = 0.0 ! ! D24 D(4,5,6,14) -179.8162 -DE/DX = 0.0 ! ! D25 D(15,5,6,7) 179.5185 -DE/DX = 0.0 ! ! D26 D(15,5,6,14) -0.221 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 1.0946 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) 130.7367 -DE/DX = 0.0 ! ! D29 D(5,6,7,13) -117.875 -DE/DX = 0.0 ! ! D30 D(14,6,7,8) -179.1583 -DE/DX = 0.0 ! ! D31 D(14,6,7,12) -49.5162 -DE/DX = 0.0 ! ! D32 D(14,6,7,13) 61.872 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -1.1253 -DE/DX = 0.0 ! ! D34 D(6,7,8,11) 179.089 -DE/DX = 0.0 ! ! D35 D(12,7,8,9) -130.7992 -DE/DX = 0.0 ! ! D36 D(12,7,8,11) 49.4151 -DE/DX = 0.0 ! ! D37 D(13,7,8,9) 117.8828 -DE/DX = 0.0 ! ! D38 D(13,7,8,11) -61.9029 -DE/DX = 0.0 ! ! D39 D(7,8,9,4) 0.1194 -DE/DX = 0.0 ! ! D40 D(7,8,9,10) -179.5527 -DE/DX = 0.0 ! ! D41 D(11,8,9,4) 179.8994 -DE/DX = 0.0 ! ! D42 D(11,8,9,10) 0.2273 -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 0.256290D+01 0.651425D+01 0.217292D+02 x 0.124063D+01 0.315336D+01 0.105185D+02 y -0.642933D+00 -0.163417D+01 -0.545101D+01 z -0.214848D+01 -0.546089D+01 -0.182156D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.132228D+03 0.195941D+02 0.218014D+02 aniso 0.115155D+03 0.170642D+02 0.189864D+02 xx 0.108769D+03 0.161179D+02 0.179336D+02 yx 0.150097D+02 0.222421D+01 0.247476D+01 yy 0.909311D+02 0.134746D+02 0.149925D+02 zx 0.186230D+02 0.275964D+01 0.307052D+01 zy 0.249724D+02 0.370053D+01 0.411740D+01 zz 0.196983D+03 0.291898D+02 0.324781D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.07807415 0.05328766 0.11651685 6 1.15731037 1.08579518 -2.29150607 7 3.82819436 0.48078599 -2.60394999 6 5.40519368 1.06650974 -4.49219041 6 7.97446748 0.19164418 -4.26640256 6 9.67121722 0.66031449 -6.09892488 6 8.97880587 2.07336679 -8.39676014 6 6.34310031 2.96276710 -8.51421863 6 4.64246400 2.49040685 -6.67332131 1 2.72116861 3.15094870 -6.81065050 1 5.78868979 4.03189717 -10.16956606 1 10.31983297 3.58853310 -8.80286666 35 9.48706483 -0.27636373 -11.34309796 1 11.60070387 -0.00118493 -5.93281738 1 8.51557797 -0.86356240 -2.59610241 1 4.58658323 -0.53686283 -1.16763760 8 0.05152965 2.28298811 -3.85284361 1 1.08151080 0.81983422 1.75289684 1 -1.90512716 0.57373210 0.22670488 1 0.25189942 -2.00571870 0.16811684 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.256290D+01 0.651425D+01 0.217292D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.256290D+01 0.651425D+01 0.217292D+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 0.132228D+03 0.195941D+02 0.218014D+02 aniso 0.115155D+03 0.170642D+02 0.189864D+02 xx 0.148421D+03 0.219937D+02 0.244713D+02 yx -0.864338D+01 -0.128082D+01 -0.142510D+01 yy 0.868806D+02 0.128744D+02 0.143247D+02 zx -0.519799D+02 -0.770262D+01 -0.857032D+01 zy -0.770208D+01 -0.114133D+01 -0.126990D+01 zz 0.161382D+03 0.239143D+02 0.266083D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C8H9Br1N1O1(1+)\BESSELM AN\07-Sep-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3L YP/6-311+G(2d,p) Freq\\C8H9ONBr(+1) para bromination arenium acetanili de\\1,1\C,0.0640328438,-0.0399716811,-0.0246144766\C,-0.0905887868,-0. 2102556818,1.457126281\N,1.0837354893,0.233782872,2.1995863454\C,1.307 7081378,0.2402319027,3.5189435208\C,2.5824229598,0.7471815745,3.960787 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IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 0 days 1 hours 6 minutes 11.5 seconds. Elapsed time: 0 days 1 hours 6 minutes 28.1 seconds. File lengths (MBytes): RWF= 276 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Sat Sep 7 18:54:58 2024.