Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/533547/Gau-29407.inp" -scrdir="/scratch/webmo-13362/533547/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 29408. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ------------------------------------------------- C6H10Br(+1) R,S-bromonium of 1-methylcyclopentene ------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 H 4 B7 5 A6 1 D5 0 H 4 B8 5 A7 1 D6 0 H 3 B9 4 A8 5 D7 0 H 3 B10 4 A9 5 D8 0 Br 1 B11 2 A10 3 D9 0 H 2 B12 1 A11 5 D10 0 C 1 B13 2 A12 3 D11 0 H 14 B14 1 A13 2 D12 0 H 14 B15 1 A14 2 D13 0 H 14 B16 1 A15 2 D14 0 Variables: B1 1.83719 B2 1.52259 B3 1.5329 B4 1.52183 B5 1.11489 B6 1.11468 B7 1.1163 B8 1.11622 B9 1.11512 B10 1.11481 B11 1.90715 B12 1.11392 B13 1.5183 B14 1.11318 B15 1.1131 B16 1.11352 A1 101.1924 A2 106.31907 A3 101.85525 A4 111.85747 A5 107.8602 A6 109.38948 A7 112.00243 A8 112.42285 A9 110.07732 A10 61.2574 A11 106.0574 A12 108.98685 A13 110.34542 A14 109.90109 A15 111.01767 D1 -25.3986 D2 0.55286 D3 147.35815 D4 -93.43975 D5 74.82569 D6 -165.2448 D7 165.76509 D8 -73.10472 D9 -116.70739 D10 -127.77377 D11 130.03369 D12 60.00866 D13 179.15696 D14 -60.91333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8372 estimate D2E/DX2 ! ! R2 R(1,5) 1.5218 estimate D2E/DX2 ! ! R3 R(1,12) 1.9072 estimate D2E/DX2 ! ! R4 R(1,14) 1.5183 estimate D2E/DX2 ! ! R5 R(2,3) 1.5226 estimate D2E/DX2 ! ! R6 R(2,12) 1.9086 estimate D2E/DX2 ! ! R7 R(2,13) 1.1139 estimate D2E/DX2 ! ! R8 R(3,4) 1.5329 estimate D2E/DX2 ! ! R9 R(3,10) 1.1151 estimate D2E/DX2 ! ! R10 R(3,11) 1.1148 estimate D2E/DX2 ! ! R11 R(4,5) 1.5332 estimate D2E/DX2 ! ! R12 R(4,8) 1.1163 estimate D2E/DX2 ! ! R13 R(4,9) 1.1162 estimate D2E/DX2 ! ! R14 R(5,6) 1.1149 estimate D2E/DX2 ! ! R15 R(5,7) 1.1147 estimate D2E/DX2 ! ! R16 R(14,15) 1.1132 estimate D2E/DX2 ! ! R17 R(14,16) 1.1131 estimate D2E/DX2 ! ! R18 R(14,17) 1.1135 estimate D2E/DX2 ! ! A1 A(2,1,5) 101.8553 estimate D2E/DX2 ! ! A2 A(2,1,14) 108.9868 estimate D2E/DX2 ! ! A3 A(5,1,12) 119.4605 estimate D2E/DX2 ! ! A4 A(5,1,14) 121.4371 estimate D2E/DX2 ! ! A5 A(12,1,14) 118.937 estimate D2E/DX2 ! ! A6 A(1,2,3) 101.1924 estimate D2E/DX2 ! ! A7 A(1,2,13) 106.0574 estimate D2E/DX2 ! ! A8 A(3,2,12) 118.6754 estimate D2E/DX2 ! ! A9 A(3,2,13) 122.068 estimate D2E/DX2 ! ! A10 A(12,2,13) 119.2559 estimate D2E/DX2 ! ! A11 A(2,3,4) 106.3191 estimate D2E/DX2 ! ! A12 A(2,3,10) 111.4914 estimate D2E/DX2 ! ! A13 A(2,3,11) 107.8948 estimate D2E/DX2 ! ! A14 A(4,3,10) 112.4229 estimate D2E/DX2 ! ! A15 A(4,3,11) 110.0773 estimate D2E/DX2 ! ! A16 A(10,3,11) 108.5367 estimate D2E/DX2 ! ! A17 A(3,4,5) 105.7991 estimate D2E/DX2 ! ! A18 A(3,4,8) 109.396 estimate D2E/DX2 ! ! A19 A(3,4,9) 112.0309 estimate D2E/DX2 ! ! A20 A(5,4,8) 109.3895 estimate D2E/DX2 ! ! A21 A(5,4,9) 112.0024 estimate D2E/DX2 ! ! A22 A(8,4,9) 108.1787 estimate D2E/DX2 ! ! A23 A(1,5,4) 106.0652 estimate D2E/DX2 ! ! A24 A(1,5,6) 111.8575 estimate D2E/DX2 ! ! A25 A(1,5,7) 107.8602 estimate D2E/DX2 ! ! A26 A(4,5,6) 112.4212 estimate D2E/DX2 ! ! A27 A(4,5,7) 110.065 estimate D2E/DX2 ! ! A28 A(6,5,7) 108.4703 estimate D2E/DX2 ! ! A29 A(1,14,15) 110.3454 estimate D2E/DX2 ! ! A30 A(1,14,16) 109.9011 estimate D2E/DX2 ! ! A31 A(1,14,17) 111.0177 estimate D2E/DX2 ! ! A32 A(15,14,16) 108.1233 estimate D2E/DX2 ! ! A33 A(15,14,17) 108.9692 estimate D2E/DX2 ! ! A34 A(16,14,17) 108.4118 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.5529 estimate D2E/DX2 ! ! D2 D(5,1,2,13) -127.7738 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 130.0337 estimate D2E/DX2 ! ! D4 D(14,1,2,13) 1.7071 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 24.4583 estimate D2E/DX2 ! ! D6 D(2,1,5,6) 147.3582 estimate D2E/DX2 ! ! D7 D(2,1,5,7) -93.4397 estimate D2E/DX2 ! ! D8 D(12,1,5,4) 87.9868 estimate D2E/DX2 ! ! D9 D(12,1,5,6) -149.1133 estimate D2E/DX2 ! ! D10 D(12,1,5,7) -29.9112 estimate D2E/DX2 ! ! D11 D(14,1,5,4) -96.737 estimate D2E/DX2 ! ! D12 D(14,1,5,6) 26.1629 estimate D2E/DX2 ! ! D13 D(14,1,5,7) 145.365 estimate D2E/DX2 ! ! D14 D(2,1,14,15) 60.0087 estimate D2E/DX2 ! ! D15 D(2,1,14,16) 179.157 estimate D2E/DX2 ! ! D16 D(2,1,14,17) -60.9133 estimate D2E/DX2 ! ! D17 D(5,1,14,15) 177.7167 estimate D2E/DX2 ! ! D18 D(5,1,14,16) -63.135 estimate D2E/DX2 ! ! D19 D(5,1,14,17) 56.7947 estimate D2E/DX2 ! ! D20 D(12,1,14,15) -6.9831 estimate D2E/DX2 ! ! D21 D(12,1,14,16) 112.1652 estimate D2E/DX2 ! ! D22 D(12,1,14,17) -127.905 estimate D2E/DX2 ! ! D23 D(1,2,3,4) -25.3986 estimate D2E/DX2 ! ! D24 D(1,2,3,10) -148.2478 estimate D2E/DX2 ! ! D25 D(1,2,3,11) 92.663 estimate D2E/DX2 ! ! D26 D(12,2,3,4) -88.5329 estimate D2E/DX2 ! ! D27 D(12,2,3,10) 148.6179 estimate D2E/DX2 ! ! D28 D(12,2,3,11) 29.5287 estimate D2E/DX2 ! ! D29 D(13,2,3,4) 91.7757 estimate D2E/DX2 ! ! D30 D(13,2,3,10) -31.0735 estimate D2E/DX2 ! ! D31 D(13,2,3,11) -150.1627 estimate D2E/DX2 ! ! D32 D(2,3,4,5) 43.5041 estimate D2E/DX2 ! ! D33 D(2,3,4,8) -74.2323 estimate D2E/DX2 ! ! D34 D(2,3,4,9) 165.8157 estimate D2E/DX2 ! ! D35 D(10,3,4,5) 165.7651 estimate D2E/DX2 ! ! D36 D(10,3,4,8) 48.0288 estimate D2E/DX2 ! ! D37 D(10,3,4,9) -71.9233 estimate D2E/DX2 ! ! D38 D(11,3,4,5) -73.1047 estimate D2E/DX2 ! ! D39 D(11,3,4,8) 169.159 estimate D2E/DX2 ! ! D40 D(11,3,4,9) 49.2069 estimate D2E/DX2 ! ! D41 D(3,4,5,1) -42.915 estimate D2E/DX2 ! ! D42 D(3,4,5,6) -165.458 estimate D2E/DX2 ! ! D43 D(3,4,5,7) 73.5063 estimate D2E/DX2 ! ! D44 D(8,4,5,1) 74.8257 estimate D2E/DX2 ! ! D45 D(8,4,5,6) -47.7173 estimate D2E/DX2 ! ! D46 D(8,4,5,7) -168.753 estimate D2E/DX2 ! ! D47 D(9,4,5,1) -165.2448 estimate D2E/DX2 ! ! D48 D(9,4,5,6) 72.2122 estimate D2E/DX2 ! ! D49 D(9,4,5,7) -48.8235 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= 102 maximum allowed number of steps= 102. 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 1.837187 3 6 0 1.493632 0.000000 2.132729 4 6 0 2.174117 -0.630991 0.912661 5 6 0 1.489303 -0.014371 -0.312645 6 1 0 1.711122 -0.574662 -1.250644 7 1 0 1.821005 1.041527 -0.445177 8 1 0 1.999045 -1.733455 0.919415 9 1 0 3.276110 -0.453400 0.909388 10 1 0 1.723143 -0.546028 3.077544 11 1 0 1.820099 1.059737 2.247571 12 35 0 -0.751530 1.493772 0.917103 13 1 0 -0.663842 -0.839767 2.145299 14 6 0 -0.923493 -1.099263 -0.493980 15 1 0 -1.960236 -0.927970 -0.126555 16 1 0 -0.946732 -1.102984 -1.606833 17 1 0 -0.576665 -2.098568 -0.146105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.837187 0.000000 3 C 2.603741 1.522590 0.000000 4 C 2.440878 2.445339 1.532897 0.000000 5 C 1.521834 2.615341 2.445420 1.533156 0.000000 6 H 2.195970 3.576713 3.438713 2.213013 1.114886 7 H 2.144532 3.100004 2.799562 2.183055 1.114680 8 H 2.801138 2.800599 2.175417 1.116299 2.175559 9 H 3.430081 3.435008 2.208927 1.116215 2.208799 10 H 3.569124 2.192226 1.115122 2.212987 3.439582 11 H 3.080159 2.145744 1.114815 2.183088 2.796040 12 Br 1.907152 1.908588 2.958015 3.615806 2.967846 13 H 2.397541 1.113925 2.315181 3.101128 3.370283 14 C 1.518300 2.737802 3.735033 3.434110 2.651690 15 H 2.172481 2.925738 4.230213 4.273295 3.573320 16 H 2.166745 3.738201 4.599594 4.038604 2.965512 17 H 2.181256 2.944483 3.726017 3.292654 2.939360 6 7 8 9 10 6 H 0.000000 7 H 1.809120 0.000000 8 H 2.476864 3.097472 0.000000 9 H 2.670137 2.487365 1.808186 0.000000 10 H 4.328299 3.865161 2.478634 2.668554 0.000000 11 H 3.862724 2.692810 3.098054 2.490037 1.810176 12 Br 3.878428 2.945890 4.240361 4.473637 3.866820 13 H 4.152489 4.052690 3.064709 4.147286 2.579353 14 C 2.790868 3.481038 3.307736 4.474734 4.479569 15 H 3.855811 4.275304 4.173580 5.358892 4.896878 16 H 2.733164 3.689002 3.931542 4.958399 5.420499 17 H 2.962476 3.962128 2.811214 4.320245 4.253400 11 12 13 14 15 11 H 0.000000 12 Br 2.927765 0.000000 13 H 3.128664 2.638477 0.000000 14 C 4.438995 2.957119 2.664686 0.000000 15 H 4.886552 2.900866 2.617201 1.113184 0.000000 16 H 5.214321 3.626499 3.771976 1.113101 1.802510 17 H 4.631312 3.750453 2.615858 1.113517 1.812444 16 17 16 H 0.000000 17 H 1.806063 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203415 0.847042 -0.184414 2 6 0 -0.172051 -0.554551 1.002941 3 6 0 -1.365181 -1.371925 0.526892 4 6 0 -2.308480 -0.388476 -0.175098 5 6 0 -1.412033 0.502711 -1.042702 6 1 0 -1.940383 1.416617 -1.401301 7 1 0 -1.050196 -0.067005 -1.929837 8 1 0 -2.825902 0.238913 0.589610 9 1 0 -3.086551 -0.913400 -0.779247 10 1 0 -1.859047 -1.904754 1.372875 11 1 0 -0.992630 -2.130249 -0.200405 12 35 0 1.306633 -0.317848 -0.180349 13 1 0 -0.135459 -0.097567 2.018153 14 6 0 -0.127101 2.151395 0.588938 15 1 0 0.813068 2.194432 1.183421 16 1 0 -0.129678 3.011501 -0.117605 17 1 0 -0.995795 2.259025 1.277200 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7389247 1.5634398 1.2490510 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 291 primitive gaussians, 140 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 541.4861690610 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 140 RedAO= T EigKep= 7.26D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2805.99889817 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0066 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.18926 -62.15001 -56.66930 -56.66831 -56.66521 Alpha occ. eigenvalues -- -10.46599 -10.45662 -10.37629 -10.37607 -10.37171 Alpha occ. eigenvalues -- -10.35905 -8.86097 -6.81114 -6.80845 -6.79787 Alpha occ. eigenvalues -- -2.92959 -2.92953 -2.92080 -2.91863 -2.91654 Alpha occ. eigenvalues -- -1.11758 -0.98765 -0.93604 -0.88885 -0.82475 Alpha occ. eigenvalues -- -0.76072 -0.73761 -0.67440 -0.65627 -0.62771 Alpha occ. eigenvalues -- -0.60405 -0.59204 -0.58804 -0.56652 -0.54672 Alpha occ. eigenvalues -- -0.54265 -0.51946 -0.50580 -0.50352 -0.44579 Alpha virt. eigenvalues -- -0.26135 -0.19112 -0.14684 -0.08177 -0.05820 Alpha virt. eigenvalues -- -0.03676 -0.02581 -0.01856 -0.01133 0.00280 Alpha virt. eigenvalues -- 0.02051 0.02492 0.02606 0.04649 0.05662 Alpha virt. eigenvalues -- 0.07339 0.08114 0.10948 0.12117 0.20538 Alpha virt. eigenvalues -- 0.21692 0.23234 0.23731 0.25902 0.30153 Alpha virt. eigenvalues -- 0.32469 0.33496 0.37393 0.38758 0.40671 Alpha virt. eigenvalues -- 0.44396 0.47343 0.47440 0.49069 0.51331 Alpha virt. eigenvalues -- 0.51592 0.55337 0.56248 0.56614 0.60555 Alpha virt. eigenvalues -- 0.64566 0.65168 0.67070 0.68478 0.70247 Alpha virt. eigenvalues -- 0.70834 0.72637 0.73111 0.74635 0.75986 Alpha virt. eigenvalues -- 0.76988 0.78457 0.78864 0.80486 0.92474 Alpha virt. eigenvalues -- 0.97465 1.09843 1.19519 1.20124 1.28914 Alpha virt. eigenvalues -- 1.32750 1.37697 1.39652 1.42490 1.48351 Alpha virt. eigenvalues -- 1.55834 1.62309 1.64906 1.70041 1.70216 Alpha virt. eigenvalues -- 1.73010 1.76992 1.80650 1.81311 1.84613 Alpha virt. eigenvalues -- 1.87183 1.89561 1.94036 1.95666 2.04954 Alpha virt. eigenvalues -- 2.08236 2.12474 2.13995 2.18326 2.22473 Alpha virt. eigenvalues -- 2.24184 2.26143 2.37080 2.39053 2.41705 Alpha virt. eigenvalues -- 2.48626 2.61407 3.89450 3.99575 4.05773 Alpha virt. eigenvalues -- 4.23216 4.36300 4.37708 8.41767 74.03909 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.180311 0.233604 -0.057493 -0.068436 0.337398 -0.032270 2 C 0.233604 5.321456 0.327921 -0.077412 -0.063147 0.003593 3 C -0.057493 0.327921 5.081414 0.361152 -0.042929 0.003769 4 C -0.068436 -0.077412 0.361152 5.061470 0.352462 -0.029303 5 C 0.337398 -0.063147 -0.042929 0.352462 5.112419 0.374953 6 H -0.032270 0.003593 0.003769 -0.029303 0.374953 0.483781 7 H -0.038636 0.001369 -0.002153 -0.035286 0.370663 -0.020536 8 H -0.002683 -0.000600 -0.040118 0.381517 -0.039761 -0.003909 9 H 0.005475 0.005664 -0.028037 0.372568 -0.028335 0.000410 10 H 0.003276 -0.026866 0.372011 -0.029663 0.003909 -0.000096 11 H -0.000554 -0.041247 0.377154 -0.038193 -0.000592 -0.000012 12 Br 0.186845 0.164582 -0.032072 0.007983 -0.036277 0.001557 13 H -0.022874 0.360150 -0.025345 0.002842 0.001564 -0.000020 14 C 0.346275 -0.032089 0.000843 0.001724 -0.041892 -0.003052 15 H -0.030464 -0.002989 0.000092 -0.000109 0.003554 0.000078 16 H -0.033994 0.003819 -0.000114 -0.000145 -0.003527 0.002003 17 H -0.031441 -0.009533 0.000470 0.001204 -0.000527 -0.000335 7 8 9 10 11 12 1 C -0.038636 -0.002683 0.005475 0.003276 -0.000554 0.186845 2 C 0.001369 -0.000600 0.005664 -0.026866 -0.041247 0.164582 3 C -0.002153 -0.040118 -0.028037 0.372011 0.377154 -0.032072 4 C -0.035286 0.381517 0.372568 -0.029663 -0.038193 0.007983 5 C 0.370663 -0.039761 -0.028335 0.003909 -0.000592 -0.036277 6 H -0.020536 -0.003909 0.000410 -0.000096 -0.000012 0.001557 7 H 0.522972 0.004387 -0.004145 -0.000029 0.003564 -0.003398 8 H 0.004387 0.540760 -0.023591 -0.003878 0.004331 0.000066 9 H -0.004145 -0.023591 0.499336 0.000224 -0.003917 -0.000769 10 H -0.000029 -0.003878 0.000224 0.479226 -0.019320 0.001629 11 H 0.003564 0.004331 -0.003917 -0.019320 0.520069 -0.003674 12 Br -0.003398 0.000066 -0.000769 0.001629 -0.003674 34.424524 13 H -0.000043 0.000439 -0.000124 -0.002676 0.002408 -0.024456 14 C 0.003014 0.000880 -0.000109 -0.000064 -0.000000 -0.043847 15 H -0.000145 -0.000056 0.000002 -0.000003 -0.000001 -0.000662 16 H 0.000134 0.000073 0.000005 0.000002 0.000005 -0.000915 17 H 0.000015 0.001179 -0.000036 -0.000053 -0.000015 0.004420 13 14 15 16 17 1 C -0.022874 0.346275 -0.030464 -0.033994 -0.031441 2 C 0.360150 -0.032089 -0.002989 0.003819 -0.009533 3 C -0.025345 0.000843 0.000092 -0.000114 0.000470 4 C 0.002842 0.001724 -0.000109 -0.000145 0.001204 5 C 0.001564 -0.041892 0.003554 -0.003527 -0.000527 6 H -0.000020 -0.003052 0.000078 0.002003 -0.000335 7 H -0.000043 0.003014 -0.000145 0.000134 0.000015 8 H 0.000439 0.000880 -0.000056 0.000073 0.001179 9 H -0.000124 -0.000109 0.000002 0.000005 -0.000036 10 H -0.002676 -0.000064 -0.000003 0.000002 -0.000053 11 H 0.002408 -0.000000 -0.000001 0.000005 -0.000015 12 Br -0.024456 -0.043847 -0.000662 -0.000915 0.004420 13 H 0.439900 0.003203 0.001309 -0.000018 0.000778 14 C 0.003203 5.129162 0.367455 0.371112 0.374052 15 H 0.001309 0.367455 0.504509 -0.020611 -0.021790 16 H -0.000018 0.371112 -0.020611 0.488900 -0.025178 17 H 0.000778 0.374052 -0.021790 -0.025178 0.488696 Mulliken charges: 1 1 C 0.025662 2 C -0.168273 3 C -0.296565 4 C -0.264375 5 C -0.299933 6 H 0.219387 7 H 0.198252 8 H 0.180964 9 H 0.205382 10 H 0.222372 11 H 0.199993 12 Br 0.354463 13 H 0.262963 14 C -0.476665 15 H 0.199830 16 H 0.218448 17 H 0.218095 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025662 2 C 0.094690 3 C 0.125800 4 C 0.121971 5 C 0.117707 12 Br 0.354463 14 C 0.159708 Electronic spatial extent (au): = 1023.3527 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9679 Y= 0.5887 Z= 0.6944 Tot= 1.3287 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8685 YY= -44.8137 ZZ= -47.3485 XY= -0.1697 XZ= -0.6112 YZ= 0.0276 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8084 YY= -0.1368 ZZ= -2.6716 XY= -0.1697 XZ= -0.6112 YZ= 0.0276 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.2180 YYY= -0.6876 ZZZ= -0.8569 XYY= 8.3542 XXY= -7.9445 XXZ= -5.0851 XZZ= 9.6132 YZZ= -2.1747 YYZ= 0.1921 XYZ= 1.7990 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -558.3543 YYYY= -381.9174 ZZZZ= -183.9474 XXXY= -11.2628 XXXZ= -7.4275 YYYX= -14.0221 YYYZ= 2.0231 ZZZX= -10.4181 ZZZY= 2.9018 XXYY= -157.1068 XXZZ= -123.7600 YYZZ= -96.4521 XXYZ= -0.8657 YYXZ= -3.8474 ZZXY= -2.9136 N-N= 5.414861690610D+02 E-N=-7.739796082820D+03 KE= 2.787620211820D+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 0.015542564 -0.062476616 0.058464646 2 6 0.017966693 -0.048119168 -0.058742639 3 6 -0.001000576 0.019103571 0.017087410 4 6 0.012330800 -0.012184778 0.000289009 5 6 0.001422890 0.023692720 -0.013308021 6 1 -0.006347137 0.008176336 0.009791464 7 1 0.002303300 -0.012205134 -0.002427414 8 1 0.004340978 0.011374977 -0.000253532 9 1 -0.013043320 -0.003598095 0.000233448 10 1 -0.005250631 0.008287139 -0.009791675 11 1 0.001451458 -0.012257232 0.002950164 12 35 -0.020890332 0.036976069 0.004721300 13 1 -0.000674567 0.026428834 0.002785212 14 6 -0.016421550 0.011196397 -0.014483514 15 1 0.010240956 -0.005545103 -0.005168422 16 1 -0.001812465 -0.001408939 0.010844979 17 1 -0.000159062 0.012559021 -0.002992413 ------------------------------------------------------------------- Cartesian Forces: Max 0.062476616 RMS 0.019797056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034207551 RMS 0.007473356 Search for a local minimum. Step number 1 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00524 0.00556 0.01025 0.02200 0.02468 Eigenvalues --- 0.03084 0.03573 0.04323 0.05126 0.05561 Eigenvalues --- 0.05661 0.05805 0.06045 0.06287 0.07195 Eigenvalues --- 0.07253 0.07316 0.07949 0.09391 0.10769 Eigenvalues --- 0.11307 0.11645 0.15567 0.16000 0.16000 Eigenvalues --- 0.16000 0.17296 0.18362 0.20445 0.22869 Eigenvalues --- 0.27237 0.27586 0.28572 0.30113 0.30531 Eigenvalues --- 0.31942 0.31951 0.32064 0.32088 0.32096 Eigenvalues --- 0.32110 0.32188 0.32231 0.32265 0.32274 RFO step: Lambda=-3.94153261D-02 EMin= 5.23876638D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.788 Iteration 1 RMS(Cart)= 0.02954545 RMS(Int)= 0.00285565 Iteration 2 RMS(Cart)= 0.00411434 RMS(Int)= 0.00131615 Iteration 3 RMS(Cart)= 0.00000895 RMS(Int)= 0.00131614 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00131614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47178 -0.03421 0.00000 -0.22037 -0.22209 3.24969 R2 2.87585 0.00267 0.00000 0.00440 0.00428 2.88012 R3 3.60400 0.02134 0.00000 0.10002 0.09881 3.70281 R4 2.86917 -0.00337 0.00000 -0.00769 -0.00769 2.86148 R5 2.87728 -0.00166 0.00000 -0.00515 -0.00493 2.87234 R6 3.60671 0.01125 0.00000 0.04942 0.05235 3.65906 R7 2.10501 -0.01875 0.00000 -0.04089 -0.04089 2.06412 R8 2.89676 -0.00185 0.00000 0.00082 0.00070 2.89746 R9 2.10728 -0.01344 0.00000 -0.02940 -0.02940 2.07788 R10 2.10669 -0.01092 0.00000 -0.02388 -0.02388 2.08282 R11 2.89724 -0.00150 0.00000 0.00390 0.00370 2.90095 R12 2.10950 -0.01192 0.00000 -0.02616 -0.02616 2.08334 R13 2.10934 -0.01345 0.00000 -0.02952 -0.02952 2.07982 R14 2.10683 -0.01361 0.00000 -0.02976 -0.02976 2.07707 R15 2.10644 -0.01059 0.00000 -0.02314 -0.02314 2.08330 R16 2.10361 -0.01210 0.00000 -0.02632 -0.02632 2.07729 R17 2.10346 -0.01080 0.00000 -0.02350 -0.02350 2.07996 R18 2.10424 -0.01225 0.00000 -0.02669 -0.02669 2.07755 A1 1.77771 0.00015 0.00000 0.01545 0.01507 1.79278 A2 1.90218 0.00237 0.00000 0.04550 0.04494 1.94712 A3 2.08498 -0.00189 0.00000 -0.02057 -0.02272 2.06226 A4 2.11948 0.00584 0.00000 0.03195 0.02786 2.14734 A5 2.07584 -0.00486 0.00000 -0.02116 -0.02280 2.05305 A6 1.76614 0.00811 0.00000 0.04342 0.04373 1.80987 A7 1.85105 -0.00192 0.00000 0.03535 0.03186 1.88291 A8 2.07128 0.00293 0.00000 -0.00231 -0.00733 2.06395 A9 2.13049 0.00500 0.00000 0.04568 0.03995 2.17044 A10 2.08141 -0.00804 0.00000 -0.04427 -0.04895 2.03246 A11 1.85562 -0.00435 0.00000 -0.02626 -0.02589 1.82973 A12 1.94589 0.00010 0.00000 -0.00815 -0.00839 1.93751 A13 1.88312 0.00346 0.00000 0.02884 0.02904 1.91216 A14 1.96215 0.00066 0.00000 0.01547 0.01550 1.97765 A15 1.92121 0.00305 0.00000 0.00578 0.00554 1.92676 A16 1.89432 -0.00267 0.00000 -0.01455 -0.01450 1.87983 A17 1.84654 -0.00459 0.00000 -0.03337 -0.03430 1.81224 A18 1.90932 0.00106 0.00000 0.00717 0.00747 1.91679 A19 1.95531 0.00214 0.00000 0.01349 0.01381 1.96912 A20 1.90921 -0.00039 0.00000 0.00390 0.00432 1.91353 A21 1.95481 0.00361 0.00000 0.01678 0.01700 1.97181 A22 1.88807 -0.00186 0.00000 -0.00802 -0.00831 1.87977 A23 1.85119 -0.00094 0.00000 -0.01251 -0.01272 1.83847 A24 1.95228 -0.00320 0.00000 -0.02010 -0.02007 1.93221 A25 1.88252 0.00457 0.00000 0.03333 0.03359 1.91611 A26 1.96212 0.00112 0.00000 0.01435 0.01446 1.97658 A27 1.92100 0.00060 0.00000 -0.00040 -0.00060 1.92039 A28 1.89316 -0.00191 0.00000 -0.01325 -0.01313 1.88004 A29 1.92589 0.00658 0.00000 0.02819 0.02809 1.95398 A30 1.91814 0.00372 0.00000 0.01542 0.01521 1.93335 A31 1.93762 -0.00774 0.00000 -0.03353 -0.03336 1.90426 A32 1.88711 -0.00343 0.00000 -0.00770 -0.00813 1.87898 A33 1.90187 0.00013 0.00000 -0.00092 -0.00067 1.90120 A34 1.89214 0.00072 0.00000 -0.00145 -0.00139 1.89076 D1 0.00965 -0.00106 0.00000 -0.00458 -0.00480 0.00485 D2 -2.23007 -0.01012 0.00000 -0.09660 -0.09598 -2.32605 D3 2.26952 0.00733 0.00000 0.06842 0.06773 2.33724 D4 0.02979 -0.00173 0.00000 -0.02360 -0.02345 0.00634 D5 0.42688 0.00285 0.00000 0.01817 0.01904 0.44592 D6 2.57188 0.00169 0.00000 0.01546 0.01676 2.58864 D7 -1.63083 0.00036 0.00000 0.00856 0.00973 -1.62110 D8 1.53566 0.00917 0.00000 0.06581 0.06408 1.59974 D9 -2.60252 0.00801 0.00000 0.06311 0.06180 -2.54072 D10 -0.52205 0.00669 0.00000 0.05620 0.05478 -0.46727 D11 -1.68838 -0.00401 0.00000 -0.07474 -0.07520 -1.76358 D12 0.45663 -0.00518 0.00000 -0.07745 -0.07748 0.37915 D13 2.53710 -0.00650 0.00000 -0.08435 -0.08451 2.45259 D14 1.04735 -0.00144 0.00000 -0.02663 -0.02892 1.01843 D15 3.12688 0.00074 0.00000 -0.00897 -0.01095 3.11593 D16 -1.06314 -0.00089 0.00000 -0.02215 -0.02421 -1.08734 D17 3.10174 0.00498 0.00000 0.05685 0.05711 -3.12433 D18 -1.10191 0.00716 0.00000 0.07452 0.07509 -1.02682 D19 0.99125 0.00553 0.00000 0.06134 0.06183 1.05309 D20 -0.12188 -0.00801 0.00000 -0.08298 -0.08149 -0.20337 D21 1.95765 -0.00583 0.00000 -0.06531 -0.06352 1.89414 D22 -2.23236 -0.00745 0.00000 -0.07849 -0.07678 -2.30914 D23 -0.44329 -0.00072 0.00000 -0.00931 -0.00998 -0.45326 D24 -2.58741 0.00127 0.00000 -0.00620 -0.00739 -2.59481 D25 1.61727 0.00230 0.00000 -0.00175 -0.00286 1.61442 D26 -1.54519 -0.01663 0.00000 -0.09900 -0.09763 -1.64282 D27 2.59387 -0.01463 0.00000 -0.09588 -0.09505 2.49882 D28 0.51537 -0.01360 0.00000 -0.09143 -0.09051 0.42486 D29 1.60179 0.00604 0.00000 0.09646 0.09747 1.69926 D30 -0.54233 0.00804 0.00000 0.09958 0.10005 -0.44228 D31 -2.62083 0.00907 0.00000 0.10403 0.10459 -2.51625 D32 0.75929 -0.00137 0.00000 -0.00420 -0.00375 0.75554 D33 -1.29560 0.00106 0.00000 0.00583 0.00609 -1.28951 D34 2.89403 0.00131 0.00000 0.00246 0.00249 2.89652 D35 2.89315 -0.00378 0.00000 -0.02258 -0.02228 2.87087 D36 0.83826 -0.00135 0.00000 -0.01255 -0.01244 0.82582 D37 -1.25530 -0.00110 0.00000 -0.01592 -0.01605 -1.27134 D38 -1.27592 -0.00460 0.00000 -0.02662 -0.02632 -1.30224 D39 2.95238 -0.00217 0.00000 -0.01659 -0.01648 2.93590 D40 0.85882 -0.00191 0.00000 -0.01996 -0.02009 0.83874 D41 -0.74901 -0.00125 0.00000 -0.00685 -0.00721 -0.75622 D42 -2.88779 0.00266 0.00000 0.01781 0.01757 -2.87022 D43 1.28293 0.00392 0.00000 0.02530 0.02499 1.30792 D44 1.30595 -0.00271 0.00000 -0.01469 -0.01484 1.29111 D45 -0.83282 0.00120 0.00000 0.00997 0.00993 -0.82289 D46 -2.94530 0.00246 0.00000 0.01746 0.01736 -2.92794 D47 -2.88407 -0.00299 0.00000 -0.01142 -0.01135 -2.89541 D48 1.26034 0.00092 0.00000 0.01324 0.01343 1.27377 D49 -0.85213 0.00218 0.00000 0.02074 0.02086 -0.83128 Item Value Threshold Converged? Maximum Force 0.034208 0.000450 NO RMS Force 0.007473 0.000300 NO Maximum Displacement 0.124194 0.001800 NO RMS Displacement 0.030117 0.001200 NO Predicted change in Energy=-2.323209D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009772 -0.052428 0.051894 2 6 0 0.021990 -0.039720 1.771467 3 6 0 1.500674 0.004431 2.120582 4 6 0 2.207067 -0.633634 0.918587 5 6 0 1.493645 -0.020341 -0.294458 6 1 0 1.685986 -0.562758 -1.230885 7 1 0 1.820975 1.022610 -0.437535 8 1 0 2.049669 -1.724750 0.928370 9 1 0 3.292582 -0.452105 0.915626 10 1 0 1.697747 -0.517132 3.068304 11 1 0 1.820018 1.052328 2.241949 12 35 0 -0.768491 1.515769 0.931935 13 1 0 -0.670340 -0.810448 2.117506 14 6 0 -0.941958 -1.098043 -0.490129 15 1 0 -1.970958 -0.939410 -0.137486 16 1 0 -0.959188 -1.077286 -1.590465 17 1 0 -0.604110 -2.093507 -0.168305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.719663 0.000000 3 C 2.550586 1.519979 0.000000 4 C 2.432502 2.419649 1.533268 0.000000 5 C 1.524096 2.536571 2.415177 1.535115 0.000000 6 H 2.171555 3.472257 3.404170 2.212867 1.099139 7 H 2.162338 3.040490 2.771866 2.175150 1.102434 8 H 2.779578 2.767964 2.170906 1.102454 2.170134 9 H 3.417984 3.405774 2.207097 1.100592 2.210633 10 H 3.487684 2.172066 1.099565 2.212298 3.405382 11 H 3.048577 2.155650 1.102179 2.177972 2.773175 12 Br 1.959441 1.936290 2.974244 3.670702 2.996820 13 H 2.303019 1.092284 2.318909 3.122202 3.335367 14 C 1.514229 2.676576 3.741351 3.480879 2.670560 15 H 2.178507 2.902651 4.247580 4.320265 3.587869 16 H 2.164847 3.652649 4.581801 4.064154 2.968696 17 H 2.142742 2.893572 3.751061 3.348923 2.952035 6 7 8 9 10 6 H 0.000000 7 H 1.777924 0.000000 8 H 2.478885 3.076684 0.000000 9 H 2.683450 2.484242 1.778938 0.000000 10 H 4.299447 3.831044 2.482239 2.679878 0.000000 11 H 3.832368 2.679649 3.080649 2.488151 1.777925 12 Br 3.875890 2.970520 4.294532 4.512771 3.844357 13 H 4.101871 4.011856 3.106194 4.156642 2.568635 14 C 2.782326 3.483351 3.369679 4.508294 4.468551 15 H 3.835444 4.279989 4.232996 5.389932 4.890277 16 H 2.718636 3.669893 3.977055 4.974826 5.392329 17 H 2.952424 3.957740 2.895034 4.365010 4.273072 11 12 13 14 15 11 H 0.000000 12 Br 2.937906 0.000000 13 H 3.112443 2.612756 0.000000 14 C 4.440367 2.980666 2.637470 0.000000 15 H 4.899003 2.935556 2.606382 1.099256 0.000000 16 H 5.191016 3.622541 3.728765 1.100667 1.775905 17 H 4.645644 3.776827 2.622129 1.099392 1.789180 16 17 16 H 0.000000 17 H 1.783628 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250980 0.830313 -0.149914 2 6 0 -0.216028 -0.460855 0.985385 3 6 0 -1.365939 -1.354345 0.549818 4 6 0 -2.339502 -0.416511 -0.173749 5 6 0 -1.427283 0.458479 -1.044856 6 1 0 -1.926275 1.360726 -1.425728 7 1 0 -1.067960 -0.118047 -1.913110 8 1 0 -2.866596 0.214329 0.560838 9 1 0 -3.099972 -0.957862 -0.756782 10 1 0 -1.815555 -1.866908 1.412470 11 1 0 -0.991551 -2.126933 -0.141371 12 35 0 1.330105 -0.326868 -0.172516 13 1 0 -0.115741 -0.027627 1.983053 14 6 0 -0.126773 2.175799 0.533556 15 1 0 0.799676 2.254957 1.119891 16 1 0 -0.124305 2.990715 -0.206291 17 1 0 -0.986368 2.319737 1.203661 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7687870 1.5344948 1.2270699 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 291 primitive gaussians, 140 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 539.6062942485 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 140 RedAO= T EigKep= 7.30D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/533547/Gau-29408.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.014141 0.000765 -0.001683 Ang= 1.63 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2806.02774375 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0065 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 0.014588401 -0.049529012 0.067347373 2 6 0.017796554 -0.032886332 -0.068636564 3 6 -0.002659479 0.010581913 0.016083977 4 6 0.001680071 -0.005066038 -0.000562677 5 6 -0.000537389 0.015095656 -0.013844938 6 1 -0.002347216 0.002686940 0.002103978 7 1 0.001241679 -0.004808480 -0.002057512 8 1 0.002151802 0.003462032 0.000082057 9 1 -0.004672205 -0.000027007 -0.000174075 10 1 -0.001894113 0.002654967 -0.002488922 11 1 0.001078525 -0.004770958 0.001957244 12 35 -0.018375389 0.033674172 0.002372827 13 1 -0.004443970 0.014802044 0.010088214 14 6 -0.008269056 0.014048039 -0.015278936 15 1 0.003702371 -0.002296442 -0.000212718 16 1 -0.000865148 -0.000974789 0.003545711 17 1 0.001824563 0.003353294 -0.000325040 ------------------------------------------------------------------- Cartesian Forces: Max 0.068636564 RMS 0.018058371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035499922 RMS 0.005883385 Search for a local minimum. Step number 2 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.88D-02 DEPred=-2.32D-02 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.76D-01 DXNew= 5.0454D-01 1.4290D+00 Trust test= 1.24D+00 RLast= 4.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.572 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.90030. Iteration 1 RMS(Cart)= 0.05345466 RMS(Int)= 0.02129843 Iteration 2 RMS(Cart)= 0.03122044 RMS(Int)= 0.00671582 Iteration 3 RMS(Cart)= 0.00047145 RMS(Int)= 0.00670668 Iteration 4 RMS(Cart)= 0.00000765 RMS(Int)= 0.00670668 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00670668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.24969 -0.03550 -0.42203 0.00000 -0.43064 2.81905 R2 2.88012 0.00213 0.00813 0.00000 0.00725 2.88737 R3 3.70281 0.01853 0.18777 0.00000 0.18075 3.88356 R4 2.86148 -0.00310 -0.01462 0.00000 -0.01462 2.84686 R5 2.87234 -0.00007 -0.00938 0.00000 -0.00794 2.86441 R6 3.65906 0.01132 0.09948 0.00000 0.11392 3.77298 R7 2.06412 -0.00443 -0.07771 0.00000 -0.07771 1.98641 R8 2.89746 -0.00064 0.00133 0.00000 0.00042 2.89788 R9 2.07788 -0.00375 -0.05587 0.00000 -0.05587 2.02201 R10 2.08282 -0.00401 -0.04537 0.00000 -0.04537 2.03744 R11 2.90095 -0.00137 0.00704 0.00000 0.00637 2.90732 R12 2.08334 -0.00373 -0.04972 0.00000 -0.04972 2.03362 R13 2.07982 -0.00461 -0.05611 0.00000 -0.05611 2.02371 R14 2.07707 -0.00353 -0.05655 0.00000 -0.05655 2.02052 R15 2.08330 -0.00392 -0.04397 0.00000 -0.04397 2.03932 R16 2.07729 -0.00386 -0.05002 0.00000 -0.05002 2.02727 R17 2.07996 -0.00355 -0.04465 0.00000 -0.04465 2.03531 R18 2.07755 -0.00257 -0.05072 0.00000 -0.05072 2.02683 A1 1.79278 0.00376 0.02864 0.00000 0.02630 1.81908 A2 1.94712 0.00103 0.08540 0.00000 0.08398 2.03110 A3 2.06226 -0.00048 -0.04317 0.00000 -0.05094 2.01132 A4 2.14734 0.00066 0.05295 0.00000 0.02964 2.17698 A5 2.05305 -0.00263 -0.04332 0.00000 -0.05196 2.00109 A6 1.80987 0.00725 0.08309 0.00000 0.08499 1.89486 A7 1.88291 0.00021 0.06054 0.00000 0.04248 1.92538 A8 2.06395 0.00098 -0.01392 0.00000 -0.03675 2.02720 A9 2.17044 -0.00011 0.07592 0.00000 0.04656 2.21700 A10 2.03246 -0.00436 -0.09301 0.00000 -0.11411 1.91835 A11 1.82973 -0.00550 -0.04920 0.00000 -0.04739 1.78234 A12 1.93751 0.00192 -0.01593 0.00000 -0.01716 1.92035 A13 1.91216 0.00192 0.05519 0.00000 0.05636 1.96853 A14 1.97765 0.00093 0.02945 0.00000 0.02987 2.00751 A15 1.92676 0.00287 0.01054 0.00000 0.00905 1.93581 A16 1.87983 -0.00199 -0.02755 0.00000 -0.02720 1.85262 A17 1.81224 -0.00148 -0.06518 0.00000 -0.06989 1.74235 A18 1.91679 -0.00021 0.01420 0.00000 0.01560 1.93239 A19 1.96912 0.00119 0.02624 0.00000 0.02808 1.99720 A20 1.91353 -0.00059 0.00821 0.00000 0.01050 1.92403 A21 1.97181 0.00151 0.03230 0.00000 0.03333 2.00514 A22 1.87977 -0.00049 -0.01578 0.00000 -0.01738 1.86239 A23 1.83847 -0.00431 -0.02417 0.00000 -0.02583 1.81264 A24 1.93221 0.00049 -0.03815 0.00000 -0.03757 1.89464 A25 1.91611 0.00242 0.06384 0.00000 0.06525 1.98136 A26 1.97658 0.00117 0.02748 0.00000 0.02772 2.00430 A27 1.92039 0.00222 -0.00114 0.00000 -0.00156 1.91883 A28 1.88004 -0.00183 -0.02494 0.00000 -0.02432 1.85572 A29 1.95398 0.00176 0.05337 0.00000 0.05274 2.00671 A30 1.93335 0.00251 0.02891 0.00000 0.02772 1.96107 A31 1.90426 -0.00480 -0.06340 0.00000 -0.06242 1.84184 A32 1.87898 -0.00079 -0.01544 0.00000 -0.01770 1.86128 A33 1.90120 0.00085 -0.00128 0.00000 0.00014 1.90134 A34 1.89076 0.00050 -0.00263 0.00000 -0.00225 1.88850 D1 0.00485 -0.00072 -0.00913 0.00000 -0.01034 -0.00549 D2 -2.32605 -0.00563 -0.18239 0.00000 -0.18040 -2.50646 D3 2.33724 0.00369 0.12870 0.00000 0.12551 2.46275 D4 0.00634 -0.00122 -0.04457 0.00000 -0.04456 -0.03821 D5 0.44592 0.00113 0.03618 0.00000 0.04095 0.48687 D6 2.58864 0.00014 0.03185 0.00000 0.03846 2.62710 D7 -1.62110 -0.00030 0.01850 0.00000 0.02451 -1.59658 D8 1.59974 0.00887 0.12178 0.00000 0.11256 1.71230 D9 -2.54072 0.00787 0.11744 0.00000 0.11007 -2.43065 D10 -0.46727 0.00744 0.10409 0.00000 0.09612 -0.37115 D11 -1.76358 -0.00450 -0.14290 0.00000 -0.14362 -1.90720 D12 0.37915 -0.00550 -0.14724 0.00000 -0.14611 0.23304 D13 2.45259 -0.00593 -0.16059 0.00000 -0.16005 2.29254 D14 1.01843 -0.00208 -0.05496 0.00000 -0.06623 0.95220 D15 3.11593 -0.00017 -0.02080 0.00000 -0.03047 3.08546 D16 -1.08734 -0.00104 -0.04600 0.00000 -0.05606 -1.14340 D17 -3.12433 0.00514 0.10854 0.00000 0.10847 -3.01586 D18 -1.02682 0.00705 0.14270 0.00000 0.14423 -0.88259 D19 1.05309 0.00618 0.11750 0.00000 0.11864 1.17173 D20 -0.20337 -0.00791 -0.15486 0.00000 -0.14634 -0.34971 D21 1.89414 -0.00600 -0.12070 0.00000 -0.11058 1.78356 D22 -2.30914 -0.00687 -0.14590 0.00000 -0.13617 -2.44531 D23 -0.45326 0.00031 -0.01896 0.00000 -0.02269 -0.47595 D24 -2.59481 0.00155 -0.01405 0.00000 -0.02089 -2.61569 D25 1.61442 0.00160 -0.00543 0.00000 -0.01180 1.60262 D26 -1.64282 -0.01408 -0.18553 0.00000 -0.17458 -1.81740 D27 2.49882 -0.01284 -0.18062 0.00000 -0.17278 2.32604 D28 0.42486 -0.01278 -0.17200 0.00000 -0.16369 0.26117 D29 1.69926 0.00762 0.18522 0.00000 0.18809 1.88734 D30 -0.44228 0.00886 0.19013 0.00000 0.18989 -0.25239 D31 -2.51625 0.00891 0.19875 0.00000 0.19898 -2.31727 D32 0.75554 -0.00190 -0.00712 0.00000 -0.00462 0.75093 D33 -1.28951 -0.00034 0.01157 0.00000 0.01305 -1.27646 D34 2.89652 -0.00036 0.00473 0.00000 0.00493 2.90144 D35 2.87087 -0.00266 -0.04234 0.00000 -0.04071 2.83016 D36 0.82582 -0.00109 -0.02365 0.00000 -0.02304 0.80278 D37 -1.27134 -0.00111 -0.03049 0.00000 -0.03116 -1.30251 D38 -1.30224 -0.00250 -0.05001 0.00000 -0.04836 -1.35060 D39 2.93590 -0.00094 -0.03133 0.00000 -0.03070 2.90520 D40 0.83874 -0.00095 -0.03817 0.00000 -0.03882 0.79992 D41 -0.75622 0.00071 -0.01370 0.00000 -0.01545 -0.77167 D42 -2.87022 0.00230 0.03338 0.00000 0.03242 -2.83780 D43 1.30792 0.00227 0.04750 0.00000 0.04604 1.35396 D44 1.29111 -0.00058 -0.02821 0.00000 -0.02908 1.26203 D45 -0.82289 0.00101 0.01887 0.00000 0.01878 -0.80411 D46 -2.92794 0.00098 0.03299 0.00000 0.03241 -2.89553 D47 -2.89541 -0.00062 -0.02156 0.00000 -0.02117 -2.91658 D48 1.27377 0.00097 0.02552 0.00000 0.02670 1.30047 D49 -0.83128 0.00094 0.03963 0.00000 0.04032 -0.79095 Item Value Threshold Converged? Maximum Force 0.035500 0.000450 NO RMS Force 0.005883 0.000300 NO Maximum Displacement 0.240274 0.001800 NO RMS Displacement 0.057115 0.001200 NO Predicted change in Energy=-3.998344D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028939 -0.148207 0.153314 2 6 0 0.062704 -0.114090 1.644319 3 6 0 1.505504 0.011566 2.091672 4 6 0 2.261412 -0.641377 0.928118 5 6 0 1.495684 -0.030549 -0.258261 6 1 0 1.629717 -0.539251 -1.189108 7 1 0 1.817527 0.986812 -0.419471 8 1 0 2.133863 -1.709833 0.943089 9 1 0 3.316366 -0.457259 0.926411 10 1 0 1.637601 -0.464198 3.040936 11 1 0 1.813881 1.036146 2.224281 12 35 0 -0.794446 1.553742 0.958797 13 1 0 -0.669290 -0.755942 2.040739 14 6 0 -0.964980 -1.091844 -0.472140 15 1 0 -1.979282 -0.961515 -0.147981 16 1 0 -0.973581 -1.024491 -1.547036 17 1 0 -0.636539 -2.076133 -0.200724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491778 0.000000 3 C 2.441926 1.515778 0.000000 4 C 2.414016 2.371770 1.533490 0.000000 5 C 1.527933 2.383321 2.350331 1.538488 0.000000 6 H 2.125442 3.265670 3.329016 2.211812 1.069214 7 H 2.194402 2.924144 2.711882 2.159636 1.079164 8 H 2.737357 2.706994 2.162704 1.076146 2.161136 9 H 3.391220 3.349549 2.203827 1.070902 2.213688 10 H 3.320543 2.133873 1.070001 2.210097 3.330599 11 H 2.979533 2.173941 1.078169 2.166658 2.720681 12 Br 2.055090 1.996575 2.991903 3.762680 3.039063 13 H 2.102199 1.051161 2.306814 3.136888 3.240171 14 C 1.506492 2.547850 3.727457 3.545878 2.688301 15 H 2.187510 2.846081 4.255193 4.386795 3.599201 16 H 2.159655 3.476703 4.523215 4.091252 2.957386 17 H 2.070049 2.782578 3.768543 3.425045 2.955351 6 7 8 9 10 6 H 0.000000 7 H 1.719442 0.000000 8 H 2.484087 3.037850 0.000000 9 H 2.706829 2.478559 1.722653 0.000000 10 H 4.230716 3.756623 2.489747 2.699910 0.000000 11 H 3.763910 2.644215 3.047006 2.484389 1.717275 12 Br 3.856253 3.007231 4.384764 4.576457 3.784473 13 H 3.970429 3.908208 3.157912 4.149265 2.531256 14 C 2.748065 3.473606 3.462313 4.548469 4.416907 15 H 3.779832 4.276149 4.320692 5.427015 4.847511 16 H 2.672216 3.620364 4.040622 4.984310 5.308643 17 H 2.911156 3.930894 3.019539 4.417765 4.275326 11 12 13 14 15 11 H 0.000000 12 Br 2.944950 0.000000 13 H 3.067802 2.553606 0.000000 14 C 4.418269 3.012605 2.552416 0.000000 15 H 4.899630 2.992542 2.559069 1.072788 0.000000 16 H 5.122403 3.599802 3.610657 1.077038 1.724168 17 H 4.644512 3.813845 2.601564 1.072550 1.745885 16 17 16 H 0.000000 17 H 1.741293 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339899 0.799139 -0.079443 2 6 0 -0.298768 -0.292483 0.936464 3 6 0 -1.354908 -1.320723 0.583085 4 6 0 -2.388326 -0.474868 -0.170683 5 6 0 -1.447151 0.374071 -1.042713 6 1 0 -1.891578 1.252799 -1.459294 7 1 0 -1.091233 -0.210554 -1.877058 8 1 0 -2.934252 0.154956 0.510035 9 1 0 -3.115065 -1.043785 -0.713836 10 1 0 -1.718212 -1.793176 1.471736 11 1 0 -0.974595 -2.111780 -0.043044 12 35 0 1.371749 -0.335661 -0.156155 13 1 0 -0.093653 0.102667 1.888685 14 6 0 -0.142009 2.200808 0.436001 15 1 0 0.753286 2.351056 1.007618 16 1 0 -0.128425 2.930545 -0.356029 17 1 0 -0.991124 2.399735 1.060338 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8462031 1.4905433 1.1940928 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 291 primitive gaussians, 140 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 538.0183747911 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 140 RedAO= T EigKep= 7.35D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/533547/Gau-29408.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999683 0.024527 0.002147 -0.005322 Ang= 2.89 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2806.05659648 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0063 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 0.015017325 -0.020960340 0.019791520 2 6 0.017865107 0.004351823 -0.029315341 3 6 -0.005142455 -0.007133872 0.009192391 4 6 -0.019030187 0.008709393 -0.001721554 5 6 -0.003671749 -0.002876395 -0.012575295 6 1 0.004835872 -0.008757301 -0.015538166 7 1 -0.000250933 0.011125519 -0.001351212 8 1 -0.001946789 -0.013799851 0.000750538 9 1 0.013933470 0.007537182 -0.001032630 10 1 0.003296863 -0.008807355 0.014694351 11 1 0.000716665 0.011348135 -0.000132824 12 35 -0.011715656 0.021371589 0.000724802 13 1 -0.017998960 -0.008634013 0.028100913 14 6 0.008050934 0.019600364 -0.013105909 15 1 -0.011262908 0.003092964 0.010062221 16 1 0.002059788 0.000972150 -0.011794754 17 1 0.005243611 -0.017139991 0.003250950 ------------------------------------------------------------------- Cartesian Forces: Max 0.029315341 RMS 0.012128132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028404138 RMS 0.006687389 Search for a local minimum. Step number 3 out of a maximum of 102 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 --- 0.00523 0.00595 0.01128 0.01770 0.02190 Eigenvalues --- 0.03078 0.03307 0.04635 0.05160 0.05179 Eigenvalues --- 0.05551 0.05953 0.06038 0.06311 0.06391 Eigenvalues --- 0.06763 0.07002 0.07693 0.08050 0.10317 Eigenvalues --- 0.10822 0.12321 0.15799 0.16000 0.16004 Eigenvalues --- 0.16945 0.17095 0.19676 0.20764 0.21908 Eigenvalues --- 0.27187 0.27547 0.28245 0.30057 0.30496 Eigenvalues --- 0.31946 0.31964 0.32072 0.32075 0.32104 Eigenvalues --- 0.32114 0.32219 0.32246 0.32270 0.37218 RFO step: Lambda=-2.13074039D-02 EMin= 5.23234842D-03 Quartic linear search produced a step of -0.00240. Iteration 1 RMS(Cart)= 0.04926060 RMS(Int)= 0.00338119 Iteration 2 RMS(Cart)= 0.00285998 RMS(Int)= 0.00148286 Iteration 3 RMS(Cart)= 0.00001748 RMS(Int)= 0.00148273 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00148273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81905 0.00699 0.00103 -0.03771 -0.03752 2.78153 R2 2.88737 0.00003 -0.00002 -0.00124 -0.00076 2.88661 R3 3.88356 0.01512 -0.00043 0.09442 0.09298 3.97654 R4 2.84686 -0.00197 0.00004 -0.00740 -0.00736 2.83949 R5 2.86441 0.00078 0.00002 -0.00014 -0.00036 2.86405 R6 3.77298 0.00931 -0.00027 0.05151 0.05316 3.82614 R7 1.98641 0.02840 0.00019 0.06306 0.06324 2.04965 R8 2.89788 0.00840 -0.00000 0.02949 0.02934 2.92721 R9 2.02201 0.01736 0.00013 0.03765 0.03778 2.05979 R10 2.03744 0.01097 0.00011 0.02242 0.02253 2.05997 R11 2.90732 0.00585 -0.00002 0.02088 0.02042 2.92774 R12 2.03362 0.01394 0.00012 0.02972 0.02984 2.06346 R13 2.02371 0.01502 0.00013 0.03164 0.03177 2.05548 R14 2.02052 0.01830 0.00014 0.03998 0.04012 2.06064 R15 2.03932 0.01062 0.00011 0.02166 0.02177 2.06109 R16 2.02727 0.01406 0.00012 0.02964 0.02976 2.05704 R17 2.03531 0.01182 0.00011 0.02458 0.02469 2.05999 R18 2.02683 0.01816 0.00012 0.04023 0.04035 2.06717 A1 1.81908 0.00789 -0.00006 0.04485 0.04461 1.86369 A2 2.03110 0.00355 -0.00020 0.06384 0.06314 2.09424 A3 2.01132 0.00506 0.00012 -0.01183 -0.01477 1.99655 A4 2.17698 -0.00956 -0.00007 -0.02209 -0.02857 2.14841 A5 2.00109 0.00111 0.00012 -0.02755 -0.02847 1.97262 A6 1.89486 -0.00088 -0.00020 0.01190 0.01194 1.90680 A7 1.92538 0.01056 -0.00010 0.10664 0.10747 2.03285 A8 2.02720 0.00261 0.00009 -0.00671 -0.00942 2.01779 A9 2.21700 -0.00877 -0.00011 -0.04000 -0.04680 2.17020 A10 1.91835 0.00149 0.00027 -0.03714 -0.04136 1.87699 A11 1.78234 -0.00480 0.00011 -0.02336 -0.02415 1.75819 A12 1.92035 0.00255 0.00004 0.02478 0.02540 1.94576 A13 1.96853 -0.00034 -0.00014 -0.01994 -0.02080 1.94773 A14 2.00751 0.00342 -0.00007 0.02636 0.02612 2.03363 A15 1.93581 -0.00078 -0.00002 -0.01552 -0.01567 1.92014 A16 1.85262 -0.00003 0.00007 0.00670 0.00694 1.85956 A17 1.74235 0.00851 0.00017 0.04336 0.04351 1.78586 A18 1.93239 -0.00222 -0.00004 -0.00622 -0.00644 1.92595 A19 1.99720 -0.00334 -0.00007 -0.01876 -0.01860 1.97860 A20 1.92403 -0.00067 -0.00003 -0.00135 -0.00177 1.92225 A21 2.00514 -0.00530 -0.00008 -0.02715 -0.02679 1.97835 A22 1.86239 0.00294 0.00004 0.01049 0.01037 1.87276 A23 1.81264 -0.00922 0.00006 -0.04768 -0.04748 1.76516 A24 1.89464 0.00571 0.00009 0.03323 0.03351 1.92815 A25 1.98136 -0.00067 -0.00016 -0.01576 -0.01629 1.96506 A26 2.00430 0.00295 -0.00007 0.01976 0.02004 2.02434 A27 1.91883 0.00283 0.00000 0.00783 0.00665 1.92548 A28 1.85572 -0.00148 0.00006 0.00250 0.00257 1.85830 A29 2.00671 -0.00697 -0.00013 -0.02767 -0.02784 1.97888 A30 1.96107 -0.00072 -0.00007 0.00325 0.00322 1.96430 A31 1.84184 0.00248 0.00015 0.00111 0.00117 1.84301 A32 1.86128 0.00501 0.00004 0.02602 0.02613 1.88741 A33 1.90134 0.00100 -0.00000 -0.00039 -0.00056 1.90077 A34 1.88850 -0.00063 0.00001 -0.00210 -0.00210 1.88640 D1 -0.00549 -0.00104 0.00002 -0.02571 -0.02606 -0.03155 D2 -2.50646 0.00189 0.00043 -0.09123 -0.09594 -2.60240 D3 2.46275 -0.00313 -0.00030 0.05630 0.06016 2.52291 D4 -0.03821 -0.00019 0.00011 -0.00922 -0.00972 -0.04794 D5 0.48687 -0.00181 -0.00010 -0.00487 -0.00464 0.48223 D6 2.62710 -0.00058 -0.00009 0.00860 0.00849 2.63560 D7 -1.59658 0.00100 -0.00006 0.02440 0.02407 -1.57251 D8 1.71230 0.00024 -0.00027 0.01034 0.00951 1.72181 D9 -2.43065 0.00147 -0.00026 0.02382 0.02264 -2.40801 D10 -0.37115 0.00305 -0.00023 0.03962 0.03822 -0.33293 D11 -1.90720 -0.00716 0.00034 -0.14371 -0.14236 -2.04956 D12 0.23304 -0.00593 0.00035 -0.13023 -0.12923 0.10381 D13 2.29254 -0.00435 0.00038 -0.11443 -0.11365 2.17889 D14 0.95220 -0.00353 0.00016 -0.08033 -0.08133 0.87087 D15 3.08546 -0.00278 0.00007 -0.06413 -0.06530 3.02017 D16 -1.14340 -0.00241 0.00013 -0.06427 -0.06539 -1.20880 D17 -3.01586 0.00300 -0.00026 0.06026 0.05960 -2.95626 D18 -0.88259 0.00375 -0.00035 0.07645 0.07562 -0.80697 D19 1.17173 0.00413 -0.00028 0.07632 0.07553 1.24726 D20 -0.34971 -0.00339 0.00035 -0.08923 -0.08713 -0.43684 D21 1.78356 -0.00264 0.00027 -0.07303 -0.07111 1.71245 D22 -2.44531 -0.00227 0.00033 -0.07316 -0.07120 -2.51651 D23 -0.47595 0.00325 0.00005 0.04442 0.04397 -0.43199 D24 -2.61569 0.00074 0.00005 0.01478 0.01489 -2.60080 D25 1.60262 -0.00073 0.00003 0.00242 0.00267 1.60529 D26 -1.81740 0.00059 0.00042 0.00918 0.01067 -1.80673 D27 2.32604 -0.00192 0.00041 -0.02046 -0.01841 2.30763 D28 0.26117 -0.00339 0.00039 -0.03282 -0.03063 0.23054 D29 1.88734 0.00974 -0.00045 0.19974 0.19651 2.08385 D30 -0.25239 0.00723 -0.00046 0.17010 0.16743 -0.08497 D31 -2.31727 0.00577 -0.00048 0.15774 0.15521 -2.16206 D32 0.75093 0.00025 0.00001 -0.02914 -0.02939 0.72154 D33 -1.27646 -0.00246 -0.00003 -0.04721 -0.04726 -1.32371 D34 2.90144 -0.00226 -0.00001 -0.04295 -0.04303 2.85841 D35 2.83016 0.00193 0.00010 -0.00100 -0.00123 2.82893 D36 0.80278 -0.00078 0.00006 -0.01908 -0.01910 0.78367 D37 -1.30251 -0.00058 0.00007 -0.01481 -0.01488 -1.31739 D38 -1.35060 0.00374 0.00012 0.01484 0.01456 -1.33604 D39 2.90520 0.00104 0.00007 -0.00323 -0.00331 2.90189 D40 0.79992 0.00124 0.00009 0.00103 0.00091 0.80082 D41 -0.77167 0.00171 0.00004 0.02600 0.02584 -0.74583 D42 -2.83780 -0.00077 -0.00008 0.00632 0.00615 -2.83165 D43 1.35396 -0.00296 -0.00011 -0.01623 -0.01645 1.33751 D44 1.26203 0.00318 0.00007 0.04007 0.04005 1.30207 D45 -0.80411 0.00071 -0.00005 0.02038 0.02037 -0.78374 D46 -2.89553 -0.00149 -0.00008 -0.00216 -0.00224 -2.89777 D47 -2.91658 0.00279 0.00005 0.03369 0.03371 -2.88287 D48 1.30047 0.00032 -0.00006 0.01400 0.01403 1.31450 D49 -0.79095 -0.00188 -0.00010 -0.00855 -0.00858 -0.79953 Item Value Threshold Converged? Maximum Force 0.028404 0.000450 NO RMS Force 0.006687 0.000300 NO Maximum Displacement 0.263062 0.001800 NO RMS Displacement 0.049821 0.001200 NO Predicted change in Energy=-1.340113D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045482 -0.210046 0.185030 2 6 0 0.071098 -0.138488 1.654990 3 6 0 1.505587 0.001905 2.123541 4 6 0 2.262408 -0.632142 0.929953 5 6 0 1.490616 -0.066957 -0.288742 6 1 0 1.636477 -0.593236 -1.232575 7 1 0 1.772205 0.971564 -0.466991 8 1 0 2.174166 -1.720116 0.959167 9 1 0 3.323627 -0.393912 0.916451 10 1 0 1.654869 -0.464287 3.097434 11 1 0 1.791306 1.048160 2.233144 12 35 0 -0.793215 1.556411 0.962381 13 1 0 -0.691565 -0.703452 2.179946 14 6 0 -0.962092 -1.083960 -0.506969 15 1 0 -1.980673 -0.931285 -0.154693 16 1 0 -0.954312 -0.954527 -1.589332 17 1 0 -0.660905 -2.112056 -0.285778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471924 0.000000 3 C 2.436114 1.515588 0.000000 4 C 2.376517 2.360341 1.549015 0.000000 5 C 1.527529 2.407954 2.413312 1.549295 0.000000 6 H 2.165110 3.315907 3.410988 2.251628 1.090443 7 H 2.191553 2.937479 2.778881 2.182573 1.090683 8 H 2.722297 2.721877 2.183603 1.091938 2.181160 9 H 3.363780 3.345090 2.217883 1.087714 2.217954 10 H 3.337194 2.166823 1.089995 2.257267 3.413362 11 H 2.970817 2.168297 1.090091 2.177994 2.773772 12 Br 2.104295 2.024704 3.008200 3.758676 3.068634 13 H 2.183204 1.084628 2.308287 3.208352 3.355810 14 C 1.502596 2.575940 3.766713 3.558972 2.664150 15 H 2.177361 2.848375 4.267926 4.389723 3.579787 16 H 2.168456 3.499002 4.555358 4.098538 2.908090 17 H 2.082855 2.863107 3.868764 3.494839 2.968413 6 7 8 9 10 6 H 0.000000 7 H 1.747324 0.000000 8 H 2.522440 3.072563 0.000000 9 H 2.739438 2.487036 1.755534 0.000000 10 H 4.331968 3.844550 2.533567 2.747070 0.000000 11 H 3.837885 2.701289 3.071311 2.482189 1.747315 12 Br 3.916914 2.994417 4.420520 4.555684 3.825544 13 H 4.132460 3.985238 3.276633 4.220664 2.530759 14 C 2.742239 3.420988 3.519996 4.568334 4.497133 15 H 3.789443 4.219296 4.373285 5.437988 4.900161 16 H 2.640074 3.521842 4.107110 4.989388 5.386459 17 H 2.912249 3.932120 3.121079 4.502651 4.418606 11 12 13 14 15 11 H 0.000000 12 Br 2.924535 0.000000 13 H 3.039018 2.569003 0.000000 14 C 4.431180 3.026395 2.727175 0.000000 15 H 4.883420 2.974314 2.676610 1.088538 0.000000 16 H 5.114733 3.583574 3.786757 1.090102 1.764128 17 H 4.727079 3.877249 2.839877 1.093901 1.775722 16 17 16 H 0.000000 17 H 1.767827 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391376 0.799406 -0.010508 2 6 0 -0.313028 -0.320356 0.941624 3 6 0 -1.343427 -1.367082 0.567924 4 6 0 -2.373836 -0.498101 -0.195341 5 6 0 -1.463689 0.433104 -1.034867 6 1 0 -1.936014 1.332631 -1.430883 7 1 0 -1.057799 -0.105932 -1.891770 8 1 0 -2.968339 0.090318 0.506555 9 1 0 -3.067376 -1.080586 -0.797698 10 1 0 -1.710174 -1.897745 1.446549 11 1 0 -0.925332 -2.121709 -0.098434 12 35 0 1.380724 -0.324430 -0.167706 13 1 0 -0.036179 -0.070531 1.960133 14 6 0 -0.155293 2.205793 0.462921 15 1 0 0.756237 2.317586 1.047326 16 1 0 -0.122664 2.923008 -0.357360 17 1 0 -1.013798 2.451438 1.094781 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7872502 1.4790002 1.1805892 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 291 primitive gaussians, 140 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 533.7797546222 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 140 RedAO= T EigKep= 7.35D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/533547/Gau-29408.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999904 -0.013300 -0.000092 -0.004006 Ang= -1.59 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2806.07087212 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0064 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 0.006320176 -0.016917045 0.000415271 2 6 -0.000684258 -0.004219298 -0.003638647 3 6 -0.000011044 -0.001970691 0.003080230 4 6 -0.001119505 0.002441686 0.000033684 5 6 -0.002998523 -0.001526513 -0.003347265 6 1 0.001267429 -0.003006685 -0.000406695 7 1 -0.001018618 0.003129571 -0.000109857 8 1 0.000266618 -0.002717208 0.000184175 9 1 0.002780421 0.002556426 -0.000216029 10 1 0.001259449 -0.003819362 0.000151948 11 1 -0.000216319 0.003112699 0.000658910 12 35 -0.007001824 0.015681375 0.000054765 13 1 -0.000356005 0.002574832 0.007555031 14 6 0.001256811 0.008637216 -0.006000706 15 1 -0.001621846 -0.000937250 0.003795693 16 1 0.001397730 0.001073903 -0.001801611 17 1 0.000479307 -0.004093655 -0.000408896 ------------------------------------------------------------------- Cartesian Forces: Max 0.016917045 RMS 0.004390572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010517122 RMS 0.002148129 Search for a local minimum. Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.43D-02 DEPred=-1.34D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.30D-01 DXNew= 8.4853D-01 1.5891D+00 Trust test= 1.07D+00 RLast= 5.30D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00519 0.00579 0.01178 0.01820 0.02166 Eigenvalues --- 0.03152 0.03423 0.04588 0.05210 0.05267 Eigenvalues --- 0.05627 0.06032 0.06100 0.06244 0.06582 Eigenvalues --- 0.06629 0.06707 0.07493 0.07888 0.10112 Eigenvalues --- 0.10438 0.12740 0.15628 0.15823 0.16014 Eigenvalues --- 0.16077 0.17583 0.19837 0.21359 0.21651 Eigenvalues --- 0.27266 0.27558 0.28295 0.30024 0.30484 Eigenvalues --- 0.31661 0.31946 0.32015 0.32072 0.32103 Eigenvalues --- 0.32115 0.32191 0.32247 0.32270 0.35644 RFO step: Lambda=-4.98910624D-03 EMin= 5.19489853D-03 Quartic linear search produced a step of 0.52423. Iteration 1 RMS(Cart)= 0.07017708 RMS(Int)= 0.00399212 Iteration 2 RMS(Cart)= 0.00439042 RMS(Int)= 0.00212645 Iteration 3 RMS(Cart)= 0.00001302 RMS(Int)= 0.00212641 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00212641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78153 0.00419 -0.01967 -0.00008 -0.02124 2.76029 R2 2.88661 -0.00067 -0.00040 -0.00615 -0.00552 2.88110 R3 3.97654 0.01052 0.04874 0.06751 0.11458 4.09112 R4 2.83949 -0.00170 -0.00386 -0.00669 -0.01055 2.82894 R5 2.86405 0.00252 -0.00019 0.01189 0.01121 2.87526 R6 3.82614 0.00749 0.02787 0.04530 0.07657 3.90270 R7 2.04965 0.00257 0.03315 -0.02773 0.00542 2.05507 R8 2.92721 0.00073 0.01538 -0.00351 0.01084 2.93805 R9 2.05979 0.00194 0.01981 -0.01602 0.00379 2.06358 R10 2.05997 0.00300 0.01181 -0.00291 0.00891 2.06888 R11 2.92774 0.00083 0.01071 -0.00086 0.00958 2.93732 R12 2.06346 0.00269 0.01564 -0.00815 0.00749 2.07095 R13 2.05548 0.00328 0.01666 -0.00724 0.00942 2.06490 R14 2.06064 0.00197 0.02103 -0.01704 0.00399 2.06463 R15 2.06109 0.00273 0.01141 -0.00356 0.00785 2.06895 R16 2.05704 0.00261 0.01560 -0.00861 0.00699 2.06403 R17 2.05999 0.00193 0.01294 -0.00867 0.00427 2.06426 R18 2.06717 0.00390 0.02115 -0.00774 0.01342 2.08059 A1 1.86369 0.00033 0.02339 -0.00127 0.02036 1.88405 A2 2.09424 0.00403 0.03310 0.04412 0.07673 2.17097 A3 1.99655 0.00071 -0.00775 -0.02389 -0.03573 1.96082 A4 2.14841 -0.00327 -0.01498 -0.00018 -0.02594 2.12247 A5 1.97262 0.00064 -0.01492 -0.01603 -0.03254 1.94008 A6 1.90680 -0.00171 0.00626 0.00045 0.00709 1.91389 A7 2.03285 0.00523 0.05634 0.02408 0.08135 2.11420 A8 2.01779 0.00063 -0.00494 -0.00578 -0.01395 2.00383 A9 2.17020 -0.00352 -0.02453 -0.01530 -0.04640 2.12380 A10 1.87699 0.00063 -0.02168 -0.00391 -0.03039 1.84660 A11 1.75819 0.00131 -0.01266 0.02843 0.01345 1.77165 A12 1.94576 0.00074 0.01332 -0.00160 0.01302 1.95877 A13 1.94773 -0.00154 -0.01090 -0.00449 -0.01545 1.93228 A14 2.03363 -0.00101 0.01369 -0.03127 -0.01712 2.01652 A15 1.92014 -0.00071 -0.00822 0.00308 -0.00477 1.91536 A16 1.85956 0.00103 0.00364 0.00605 0.00942 1.86898 A17 1.78586 -0.00006 0.02281 0.00228 0.02346 1.80932 A18 1.92595 0.00027 -0.00337 -0.00355 -0.00656 1.91940 A19 1.97860 -0.00042 -0.00975 0.00291 -0.00621 1.97239 A20 1.92225 -0.00005 -0.00093 -0.00696 -0.00787 1.91438 A21 1.97835 -0.00010 -0.01405 0.00781 -0.00526 1.97309 A22 1.87276 0.00035 0.00544 -0.00278 0.00221 1.87498 A23 1.76516 0.00120 -0.02489 0.03048 0.00528 1.77044 A24 1.92815 0.00062 0.01757 -0.00296 0.01492 1.94307 A25 1.96506 -0.00177 -0.00854 -0.01456 -0.02320 1.94186 A26 2.02434 -0.00081 0.01051 -0.02015 -0.00962 2.01472 A27 1.92548 -0.00041 0.00349 -0.00448 -0.00136 1.92412 A28 1.85830 0.00101 0.00135 0.01041 0.01180 1.87010 A29 1.97888 -0.00151 -0.01459 0.00783 -0.00677 1.97210 A30 1.96430 -0.00193 0.00169 -0.01256 -0.01084 1.95346 A31 1.84301 0.00201 0.00061 0.00579 0.00636 1.84937 A32 1.88741 0.00248 0.01370 0.01233 0.02608 1.91349 A33 1.90077 -0.00081 -0.00030 -0.01166 -0.01205 1.88872 A34 1.88640 -0.00026 -0.00110 -0.00286 -0.00395 1.88245 D1 -0.03155 -0.00079 -0.01366 -0.02319 -0.03740 -0.06895 D2 -2.60240 0.00063 -0.05029 -0.03043 -0.08730 -2.68970 D3 2.52291 -0.00056 0.03154 0.03687 0.07470 2.59762 D4 -0.04794 0.00086 -0.00510 0.02963 0.02481 -0.02313 D5 0.48223 0.00001 -0.00243 -0.01675 -0.01900 0.46322 D6 2.63560 0.00004 0.00445 -0.02419 -0.01991 2.61568 D7 -1.57251 0.00058 0.01262 -0.02257 -0.01029 -1.58280 D8 1.72181 -0.00045 0.00498 -0.02325 -0.01989 1.70191 D9 -2.40801 -0.00041 0.01187 -0.03069 -0.02080 -2.42881 D10 -0.33293 0.00013 0.02003 -0.02907 -0.01118 -0.34411 D11 -2.04956 -0.00335 -0.07463 -0.09769 -0.16968 -2.21924 D12 0.10381 -0.00332 -0.06774 -0.10513 -0.17059 -0.06677 D13 2.17889 -0.00278 -0.05958 -0.10351 -0.16096 2.01792 D14 0.87087 -0.00157 -0.04263 -0.10445 -0.14953 0.72134 D15 3.02017 -0.00094 -0.03423 -0.09174 -0.12847 2.89170 D16 -1.20880 -0.00104 -0.03428 -0.09832 -0.13512 -1.34392 D17 -2.95626 0.00054 0.03124 -0.03084 -0.00022 -2.95648 D18 -0.80697 0.00116 0.03964 -0.01813 0.02085 -0.78612 D19 1.24726 0.00107 0.03959 -0.02472 0.01420 1.26145 D20 -0.43684 -0.00228 -0.04568 -0.10699 -0.14948 -0.58633 D21 1.71245 -0.00166 -0.03728 -0.09427 -0.12842 1.58403 D22 -2.51651 -0.00176 -0.03733 -0.10086 -0.13507 -2.65158 D23 -0.43199 0.00125 0.02305 0.05365 0.07663 -0.35535 D24 -2.60080 0.00128 0.00781 0.07426 0.08209 -2.51871 D25 1.60529 0.00051 0.00140 0.07066 0.07190 1.67719 D26 -1.80673 0.00036 0.00559 0.03987 0.04815 -1.75858 D27 2.30763 0.00039 -0.00965 0.06048 0.05361 2.36125 D28 0.23054 -0.00038 -0.01606 0.05689 0.04342 0.27397 D29 2.08385 0.00327 0.10302 0.07802 0.17816 2.26202 D30 -0.08497 0.00330 0.08777 0.09863 0.18363 0.09866 D31 -2.16206 0.00253 0.08137 0.09504 0.17343 -1.98862 D32 0.72154 -0.00124 -0.01540 -0.07076 -0.08683 0.63471 D33 -1.32371 -0.00127 -0.02477 -0.06240 -0.08725 -1.41097 D34 2.85841 -0.00163 -0.02256 -0.05826 -0.08125 2.77716 D35 2.82893 0.00006 -0.00065 -0.06919 -0.07052 2.75841 D36 0.78367 0.00004 -0.01001 -0.06083 -0.07095 0.71273 D37 -1.31739 -0.00033 -0.00780 -0.05669 -0.06494 -1.38233 D38 -1.33604 0.00013 0.00763 -0.08148 -0.07413 -1.41017 D39 2.90189 0.00011 -0.00174 -0.07311 -0.07455 2.82733 D40 0.80082 -0.00026 0.00048 -0.06897 -0.06855 0.73228 D41 -0.74583 0.00075 0.01354 0.05483 0.06832 -0.67751 D42 -2.83165 -0.00041 0.00323 0.04809 0.05146 -2.78019 D43 1.33751 -0.00083 -0.00863 0.05245 0.04387 1.38138 D44 1.30207 0.00100 0.02099 0.04891 0.06960 1.37168 D45 -0.78374 -0.00015 0.01068 0.04217 0.05274 -0.73100 D46 -2.89777 -0.00058 -0.00118 0.04653 0.04515 -2.85262 D47 -2.88287 0.00135 0.01767 0.04566 0.06337 -2.81950 D48 1.31450 0.00019 0.00735 0.03892 0.04651 1.36101 D49 -0.79953 -0.00023 -0.00450 0.04328 0.03892 -0.76061 Item Value Threshold Converged? Maximum Force 0.010517 0.000450 NO RMS Force 0.002148 0.000300 NO Maximum Displacement 0.269309 0.001800 NO RMS Displacement 0.069711 0.001200 NO Predicted change in Energy=-4.933041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044757 -0.286699 0.215296 2 6 0 0.068847 -0.154318 1.669767 3 6 0 1.506596 -0.012667 2.147091 4 6 0 2.292992 -0.600445 0.941545 5 6 0 1.473588 -0.133781 -0.294110 6 1 0 1.633458 -0.710483 -1.208187 7 1 0 1.702134 0.911177 -0.527569 8 1 0 2.292979 -1.695161 0.992504 9 1 0 3.335427 -0.274219 0.911640 10 1 0 1.674460 -0.508465 3.105460 11 1 0 1.768174 1.042034 2.280422 12 35 0 -0.776146 1.581932 0.937262 13 1 0 -0.695690 -0.617308 2.289263 14 6 0 -0.980014 -1.068916 -0.545641 15 1 0 -1.992287 -0.937227 -0.157124 16 1 0 -0.962852 -0.834295 -1.612370 17 1 0 -0.701345 -2.127583 -0.428291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460681 0.000000 3 C 2.438011 1.521521 0.000000 4 C 2.383366 2.382469 1.554749 0.000000 5 C 1.524610 2.414649 2.444427 1.554362 0.000000 6 H 2.174826 3.322641 3.429422 2.251320 1.092557 7 H 2.175696 2.937888 2.836464 2.189157 1.094839 8 H 2.764474 2.789201 2.186836 1.095901 2.182816 9 H 3.363564 3.355544 2.222470 1.092698 2.222611 10 H 3.325381 2.182803 1.092001 2.252459 3.426050 11 H 3.000074 2.166072 1.094804 2.183063 2.845617 12 Br 2.164925 2.065222 3.036008 3.765953 3.085653 13 H 2.226860 1.087499 2.288202 3.278544 3.407842 14 C 1.497012 2.616225 3.814406 3.625432 2.637785 15 H 2.170584 2.863346 4.290268 4.436678 3.560419 16 H 2.157660 3.507020 4.572394 4.144597 2.857406 17 H 2.087996 2.981412 3.997557 3.629690 2.953572 6 7 8 9 10 6 H 0.000000 7 H 1.760040 0.000000 8 H 2.499520 3.074527 0.000000 9 H 2.753307 2.478737 1.764175 0.000000 10 H 4.318570 3.900648 2.501079 2.761617 0.000000 11 H 3.906388 2.811814 3.070243 2.462188 1.758840 12 Br 3.957817 2.955929 4.490203 4.511207 3.882824 13 H 4.203067 4.002545 3.431544 4.273811 2.509111 14 C 2.719867 3.333918 3.670225 4.623661 4.548723 15 H 3.781821 4.147598 4.501068 5.474156 4.926797 16 H 2.630497 3.365355 4.257568 5.015926 5.414748 17 H 2.840372 3.875645 3.342397 4.639602 4.555588 11 12 13 14 15 11 H 0.000000 12 Br 2.927309 0.000000 13 H 2.970543 2.582835 0.000000 14 C 4.471608 3.044267 2.884696 0.000000 15 H 4.898997 3.003805 2.787171 1.092239 0.000000 16 H 5.112039 3.517618 3.916784 1.092360 1.785517 17 H 4.845836 3.953585 3.109029 1.101001 1.776798 16 17 16 H 0.000000 17 H 1.772857 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428794 0.818316 0.066579 2 6 0 -0.333930 -0.330101 0.964204 3 6 0 -1.365987 -1.375695 0.568458 4 6 0 -2.373776 -0.521902 -0.251690 5 6 0 -1.468596 0.495742 -1.000751 6 1 0 -1.970674 1.400070 -1.352587 7 1 0 -1.007767 0.021995 -1.873605 8 1 0 -3.048990 0.013308 0.425537 9 1 0 -2.992241 -1.120652 -0.924733 10 1 0 -1.783155 -1.893041 1.434939 11 1 0 -0.917030 -2.138324 -0.076081 12 35 0 1.386823 -0.335255 -0.177779 13 1 0 -0.005414 -0.213033 1.994265 14 6 0 -0.123341 2.229092 0.463386 15 1 0 0.762223 2.311768 1.097362 16 1 0 -0.015351 2.882799 -0.405093 17 1 0 -0.993868 2.576337 1.041146 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7201457 1.4648892 1.1611161 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 291 primitive gaussians, 140 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 529.3102444160 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 140 RedAO= T EigKep= 7.36D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/533547/Gau-29408.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999971 -0.006725 0.001758 0.003108 Ang= -0.87 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2806.07631825 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0065 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 0.002712939 -0.010194528 -0.010575504 2 6 -0.000156618 0.000513771 0.007349959 3 6 0.001537247 0.002935047 -0.004863417 4 6 0.000365677 -0.000247459 0.000029839 5 6 0.000048932 0.001050838 0.004830149 6 1 -0.000145261 -0.001510731 0.000691687 7 1 -0.000582561 -0.000000189 -0.001104416 8 1 0.000751259 0.000107807 0.000110221 9 1 -0.000724153 0.001124954 -0.000145088 10 1 -0.000818996 -0.002353798 -0.000735388 11 1 -0.000378935 -0.000123510 0.001886109 12 35 -0.001279564 0.005761199 0.001262325 13 1 -0.000914093 0.000496818 -0.000239926 14 6 -0.001133117 0.003191399 0.001829857 15 1 0.000104862 -0.001233337 0.000674293 16 1 0.000361349 0.000723220 0.000057972 17 1 0.000251032 -0.000241500 -0.001058671 ------------------------------------------------------------------- Cartesian Forces: Max 0.010575504 RMS 0.002835963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004739699 RMS 0.000988428 Search for a local minimum. Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -5.45D-03 DEPred=-4.93D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.77D-01 DXNew= 1.4270D+00 2.0302D+00 Trust test= 1.10D+00 RLast= 6.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00442 0.00531 0.01175 0.01669 0.02105 Eigenvalues --- 0.03257 0.03459 0.04553 0.05222 0.05287 Eigenvalues --- 0.05643 0.06061 0.06143 0.06196 0.06659 Eigenvalues --- 0.06699 0.06899 0.07505 0.07937 0.10395 Eigenvalues --- 0.10627 0.13036 0.14572 0.15853 0.16008 Eigenvalues --- 0.16094 0.18093 0.20634 0.21325 0.21806 Eigenvalues --- 0.27300 0.27713 0.28544 0.30124 0.30462 Eigenvalues --- 0.31881 0.31947 0.32011 0.32073 0.32103 Eigenvalues --- 0.32116 0.32198 0.32247 0.32271 0.35897 RFO step: Lambda=-2.17602454D-03 EMin= 4.41864616D-03 Quartic linear search produced a step of 0.44196. Iteration 1 RMS(Cart)= 0.06619763 RMS(Int)= 0.00256062 Iteration 2 RMS(Cart)= 0.00309598 RMS(Int)= 0.00093573 Iteration 3 RMS(Cart)= 0.00000540 RMS(Int)= 0.00093571 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76029 0.00378 -0.00939 0.03499 0.02522 2.78551 R2 2.88110 -0.00112 -0.00244 -0.00546 -0.00721 2.87389 R3 4.09112 0.00474 0.05064 0.02069 0.07079 4.16190 R4 2.82894 -0.00175 -0.00466 -0.00571 -0.01038 2.81856 R5 2.87526 -0.00040 0.00495 -0.00457 0.00013 2.87539 R6 3.90270 0.00205 0.03384 -0.01287 0.02230 3.92501 R7 2.05507 0.00029 0.00240 0.00074 0.00314 2.05822 R8 2.93805 -0.00116 0.00479 -0.00512 -0.00126 2.93679 R9 2.06358 0.00030 0.00168 0.00071 0.00239 2.06597 R10 2.06888 0.00002 0.00394 -0.00211 0.00182 2.07070 R11 2.93732 -0.00128 0.00423 -0.00583 -0.00176 2.93556 R12 2.07095 -0.00010 0.00331 -0.00210 0.00121 2.07216 R13 2.06490 -0.00035 0.00416 -0.00371 0.00045 2.06535 R14 2.06463 0.00020 0.00177 0.00031 0.00208 2.06671 R15 2.06895 0.00011 0.00347 -0.00146 0.00201 2.07095 R16 2.06403 -0.00001 0.00309 -0.00157 0.00152 2.06555 R17 2.06426 0.00010 0.00189 -0.00049 0.00139 2.06565 R18 2.08059 0.00018 0.00593 -0.00202 0.00391 2.08450 A1 1.88405 -0.00117 0.00900 -0.00476 0.00238 1.88642 A2 2.17097 -0.00010 0.03391 -0.00759 0.02576 2.19673 A3 1.96082 -0.00130 -0.01579 -0.00874 -0.02577 1.93505 A4 2.12247 0.00171 -0.01147 0.01973 0.00361 2.12608 A5 1.94008 0.00036 -0.01438 -0.00299 -0.01764 1.92245 A6 1.91389 -0.00124 0.00313 -0.00236 0.00055 1.91444 A7 2.11420 -0.00039 0.03595 -0.02129 0.01502 2.12922 A8 2.00383 -0.00123 -0.00617 -0.00993 -0.01702 1.98682 A9 2.12380 0.00156 -0.02051 0.01881 -0.00310 2.12070 A10 1.84660 0.00011 -0.01343 0.00219 -0.01266 1.83395 A11 1.77165 0.00156 0.00595 0.01762 0.02114 1.79279 A12 1.95877 -0.00087 0.00575 -0.02493 -0.01810 1.94067 A13 1.93228 -0.00063 -0.00683 0.00540 -0.00142 1.93087 A14 2.01652 -0.00080 -0.00756 -0.01505 -0.02170 1.99482 A15 1.91536 0.00025 -0.00211 0.01984 0.01811 1.93347 A16 1.86898 0.00047 0.00416 -0.00108 0.00274 1.87172 A17 1.80932 -0.00073 0.01037 0.01169 0.01977 1.82909 A18 1.91940 0.00042 -0.00290 -0.00139 -0.00371 1.91569 A19 1.97239 -0.00007 -0.00274 -0.00440 -0.00638 1.96601 A20 1.91438 0.00008 -0.00348 -0.00009 -0.00317 1.91121 A21 1.97309 0.00030 -0.00232 -0.00524 -0.00661 1.96648 A22 1.87498 0.00001 0.00098 -0.00034 0.00017 1.87514 A23 1.77044 0.00174 0.00233 0.02014 0.02145 1.79189 A24 1.94307 -0.00078 0.00659 -0.01239 -0.00533 1.93774 A25 1.94186 -0.00068 -0.01025 -0.00208 -0.01223 1.92963 A26 2.01472 -0.00060 -0.00425 -0.01054 -0.01463 2.00009 A27 1.92412 -0.00023 -0.00060 0.00850 0.00839 1.93251 A28 1.87010 0.00050 0.00521 -0.00287 0.00215 1.87225 A29 1.97210 0.00063 -0.00299 0.00868 0.00569 1.97779 A30 1.95346 -0.00126 -0.00479 -0.00772 -0.01250 1.94096 A31 1.84937 0.00065 0.00281 0.00147 0.00426 1.85364 A32 1.91349 0.00056 0.01153 0.00084 0.01240 1.92589 A33 1.88872 -0.00049 -0.00533 0.00026 -0.00508 1.88364 A34 1.88245 -0.00011 -0.00175 -0.00386 -0.00562 1.87683 D1 -0.06895 -0.00030 -0.01653 -0.00242 -0.01899 -0.08794 D2 -2.68970 -0.00065 -0.03858 -0.00031 -0.04078 -2.73048 D3 2.59762 0.00105 0.03302 0.01878 0.05429 2.65191 D4 -0.02313 0.00071 0.01097 0.02090 0.03250 0.00937 D5 0.46322 0.00028 -0.00840 -0.02808 -0.03655 0.42667 D6 2.61568 0.00023 -0.00880 -0.03465 -0.04371 2.57198 D7 -1.58280 -0.00011 -0.00455 -0.04793 -0.05252 -1.63533 D8 1.70191 -0.00146 -0.00879 -0.04740 -0.05698 1.64494 D9 -2.42881 -0.00151 -0.00919 -0.05396 -0.06413 -2.49294 D10 -0.34411 -0.00185 -0.00494 -0.06725 -0.07295 -0.41706 D11 -2.21924 -0.00047 -0.07499 -0.03989 -0.11353 -2.33276 D12 -0.06677 -0.00053 -0.07539 -0.04646 -0.12068 -0.18746 D13 2.01792 -0.00086 -0.07114 -0.05974 -0.12950 1.88843 D14 0.72134 -0.00119 -0.06609 -0.08560 -0.15291 0.56842 D15 2.89170 -0.00094 -0.05678 -0.08382 -0.14184 2.74985 D16 -1.34392 -0.00135 -0.05972 -0.09166 -0.15262 -1.49653 D17 -2.95648 -0.00047 -0.00010 -0.06923 -0.06943 -3.02591 D18 -0.78612 -0.00022 0.00921 -0.06745 -0.05836 -0.84448 D19 1.26145 -0.00063 0.00627 -0.07529 -0.06914 1.19232 D20 -0.58633 -0.00016 -0.06607 -0.06421 -0.12891 -0.71523 D21 1.58403 0.00009 -0.05676 -0.06243 -0.11784 1.46620 D22 -2.65158 -0.00032 -0.05970 -0.07027 -0.12861 -2.78019 D23 -0.35535 0.00034 0.03387 0.03262 0.06653 -0.28883 D24 -2.51871 0.00077 0.03628 0.05255 0.08878 -2.42993 D25 1.67719 0.00119 0.03178 0.06685 0.09815 1.77534 D26 -1.75858 0.00045 0.02128 0.02903 0.05174 -1.70684 D27 2.36125 0.00088 0.02370 0.04896 0.07400 2.43525 D28 0.27397 0.00130 0.01919 0.06326 0.08337 0.35734 D29 2.26202 -0.00000 0.07874 0.01634 0.09456 2.35658 D30 0.09866 0.00042 0.08115 0.03627 0.11681 0.21547 D31 -1.98862 0.00084 0.07665 0.05057 0.12619 -1.86244 D32 0.63471 -0.00029 -0.03837 -0.04845 -0.08723 0.54748 D33 -1.41097 -0.00020 -0.03856 -0.05394 -0.09242 -1.50339 D34 2.77716 -0.00045 -0.03591 -0.04960 -0.08586 2.69130 D35 2.75841 -0.00072 -0.03117 -0.07505 -0.10669 2.65171 D36 0.71273 -0.00062 -0.03136 -0.08055 -0.11188 0.60084 D37 -1.38233 -0.00088 -0.02870 -0.07621 -0.10532 -1.48765 D38 -1.41017 -0.00047 -0.03276 -0.07175 -0.10468 -1.51485 D39 2.82733 -0.00037 -0.03295 -0.07724 -0.10987 2.71746 D40 0.73228 -0.00063 -0.03030 -0.07290 -0.10331 0.62896 D41 -0.67751 -0.00009 0.03019 0.04573 0.07593 -0.60157 D42 -2.78019 -0.00000 0.02274 0.05277 0.07577 -2.70442 D43 1.38138 -0.00005 0.01939 0.05753 0.07701 1.45839 D44 1.37168 0.00004 0.03076 0.05026 0.08068 1.45236 D45 -0.73100 0.00013 0.02331 0.05730 0.08052 -0.65048 D46 -2.85262 0.00008 0.01995 0.06207 0.08176 -2.77086 D47 -2.81950 0.00031 0.02801 0.04632 0.07441 -2.74509 D48 1.36101 0.00039 0.02056 0.05336 0.07425 1.43526 D49 -0.76061 0.00035 0.01720 0.05813 0.07549 -0.68512 Item Value Threshold Converged? Maximum Force 0.004740 0.000450 NO RMS Force 0.000988 0.000300 NO Maximum Displacement 0.235360 0.001800 NO RMS Displacement 0.065897 0.001200 NO Predicted change in Energy=-1.842328D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045529 -0.332117 0.216416 2 6 0 0.065916 -0.153502 1.679438 3 6 0 1.503633 -0.021256 2.159763 4 6 0 2.318948 -0.561422 0.952014 5 6 0 1.470600 -0.192954 -0.296059 6 1 0 1.638959 -0.833677 -1.166239 7 1 0 1.668213 0.838709 -0.608504 8 1 0 2.409828 -1.651816 1.024002 9 1 0 3.330816 -0.150502 0.909862 10 1 0 1.661357 -0.571574 3.091158 11 1 0 1.749860 1.028139 2.356872 12 35 0 -0.729428 1.606952 0.916378 13 1 0 -0.713474 -0.561562 2.321552 14 6 0 -1.002776 -1.053871 -0.561246 15 1 0 -2.000352 -0.972384 -0.121991 16 1 0 -1.018492 -0.725134 -1.603621 17 1 0 -0.714059 -2.118451 -0.552838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474026 0.000000 3 C 2.449347 1.521588 0.000000 4 C 2.400441 2.402436 1.554084 0.000000 5 C 1.520797 2.424311 2.462039 1.553432 0.000000 6 H 2.168483 3.321895 3.426461 2.241318 1.093657 7 H 2.164354 2.964206 2.903434 2.195231 1.095901 8 H 2.825545 2.858053 2.184004 1.096540 2.180135 9 H 3.362582 3.354375 2.217556 1.092936 2.217307 10 H 3.306415 2.170983 1.093263 2.237960 3.413646 11 H 3.055583 2.165838 1.095768 2.196404 2.933785 12 Br 2.202384 2.077025 3.030450 3.741085 3.090273 13 H 2.249518 1.089161 2.287722 3.327344 3.428985 14 C 1.491520 2.640726 3.840869 3.683248 2.632317 15 H 2.170274 2.860975 4.288235 4.469757 3.561645 16 H 2.144560 3.504452 4.584716 4.206731 2.861558 17 H 2.087993 3.074483 4.083453 3.726668 2.923390 6 7 8 9 10 6 H 0.000000 7 H 1.763179 0.000000 8 H 2.461858 3.068840 0.000000 9 H 2.763929 2.459313 1.764990 0.000000 10 H 4.265516 3.959349 2.449544 2.778929 0.000000 11 H 3.986348 2.972541 3.065006 2.445906 1.762410 12 Br 3.987884 2.943491 4.526155 4.424282 3.897627 13 H 4.215765 4.027210 3.553492 4.303269 2.496440 14 C 2.719057 3.273878 3.810042 4.664789 4.546457 15 H 3.788704 4.120087 4.607018 5.491954 4.888055 16 H 2.695391 3.264084 4.417750 5.056113 5.407968 17 H 2.750200 3.797777 3.530275 4.730045 4.616723 11 12 13 14 15 11 H 0.000000 12 Br 2.925221 0.000000 13 H 2.931963 2.584033 0.000000 14 C 4.519644 3.055826 2.938808 0.000000 15 H 4.920461 3.057194 2.792084 1.093042 0.000000 16 H 5.140354 3.445661 3.940403 1.093097 1.794549 17 H 4.943514 4.004680 3.268948 1.103067 1.775851 16 17 16 H 0.000000 17 H 1.771484 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.447621 0.847951 0.099868 2 6 0 -0.335070 -0.324378 0.986281 3 6 0 -1.367267 -1.369047 0.588201 4 6 0 -2.354742 -0.555565 -0.294022 5 6 0 -1.476851 0.530827 -0.973883 6 1 0 -2.019306 1.431275 -1.275580 7 1 0 -0.988062 0.130122 -1.869160 8 1 0 -3.107879 -0.073360 0.340535 9 1 0 -2.886374 -1.180284 -1.016243 10 1 0 -1.824431 -1.828479 1.468625 11 1 0 -0.899497 -2.172651 0.008443 12 35 0 1.379064 -0.348614 -0.186403 13 1 0 0.023955 -0.240602 2.011150 14 6 0 -0.091593 2.251439 0.457777 15 1 0 0.741878 2.320359 1.161563 16 1 0 0.114824 2.847064 -0.435243 17 1 0 -0.983460 2.680668 0.944699 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6586583 1.4713018 1.1574048 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 291 primitive gaussians, 140 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 527.4142346305 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 140 RedAO= T EigKep= 7.35D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/533547/Gau-29408.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 0.000127 0.000176 0.002281 Ang= 0.26 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2806.07855634 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0065 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 0.002052661 -0.005586301 -0.001315209 2 6 -0.001035534 0.001525318 -0.000530084 3 6 0.000675268 0.002602293 -0.003859422 4 6 0.000523514 -0.000938399 -0.000045094 5 6 0.000441661 0.001710043 0.004708645 6 1 -0.000475676 -0.000408084 0.000399150 7 1 -0.000117172 -0.000983331 -0.001438796 8 1 0.000519560 0.000947238 0.000036191 9 1 -0.000945463 0.000434005 -0.000193268 10 1 -0.000651980 -0.000956419 -0.000501616 11 1 -0.000184396 -0.001279950 0.001616214 12 35 0.000146203 0.001553847 0.001343094 13 1 -0.000167465 -0.000192863 -0.002152596 14 6 -0.001346980 0.000837418 0.003176769 15 1 0.000587542 -0.000064520 -0.000381439 16 1 -0.000464895 -0.000107899 -0.000035529 17 1 0.000443153 0.000907603 -0.000827010 ------------------------------------------------------------------- Cartesian Forces: Max 0.005586301 RMS 0.001566445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003275530 RMS 0.000799060 Search for a local minimum. Step number 6 out of a maximum of 102 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 DE= -2.24D-03 DEPred=-1.84D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 6.55D-01 DXNew= 2.4000D+00 1.9662D+00 Trust test= 1.21D+00 RLast= 6.55D-01 DXMaxT set to 1.97D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00235 0.00527 0.01155 0.01586 0.02087 Eigenvalues --- 0.03258 0.03439 0.04521 0.05158 0.05279 Eigenvalues --- 0.05593 0.05925 0.06159 0.06216 0.06821 Eigenvalues --- 0.06840 0.07068 0.07728 0.08146 0.10460 Eigenvalues --- 0.10768 0.13690 0.15835 0.15948 0.16011 Eigenvalues --- 0.16856 0.18452 0.20783 0.21600 0.22428 Eigenvalues --- 0.27364 0.27774 0.28772 0.30070 0.30387 Eigenvalues --- 0.31855 0.31952 0.32016 0.32075 0.32104 Eigenvalues --- 0.32153 0.32198 0.32250 0.32296 0.35927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-1.81945557D-03. DidBck=F Rises=F RFO-DIIS coefs: 2.47213 -1.47213 Iteration 1 RMS(Cart)= 0.09838300 RMS(Int)= 0.00522840 Iteration 2 RMS(Cart)= 0.00644546 RMS(Int)= 0.00148261 Iteration 3 RMS(Cart)= 0.00001886 RMS(Int)= 0.00148254 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00148254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78551 -0.00328 0.03712 -0.07974 -0.04279 2.74271 R2 2.87389 -0.00066 -0.01061 0.00121 -0.00829 2.86560 R3 4.16190 0.00178 0.10421 -0.00847 0.09547 4.25737 R4 2.81856 -0.00122 -0.01528 0.00011 -0.01517 2.80340 R5 2.87539 -0.00042 0.00019 -0.00231 -0.00238 2.87300 R6 3.92501 -0.00029 0.03283 -0.02324 0.01092 3.93592 R7 2.05822 -0.00108 0.00462 -0.00656 -0.00194 2.05628 R8 2.93679 -0.00119 -0.00185 -0.00167 -0.00504 2.93175 R9 2.06597 -0.00004 0.00351 -0.00146 0.00205 2.06801 R10 2.07070 -0.00098 0.00268 -0.00674 -0.00406 2.06664 R11 2.93556 -0.00155 -0.00259 -0.00395 -0.00704 2.92852 R12 2.07216 -0.00090 0.00178 -0.00545 -0.00368 2.06849 R13 2.06535 -0.00070 0.00066 -0.00369 -0.00303 2.06232 R14 2.06671 -0.00015 0.00306 -0.00165 0.00141 2.06812 R15 2.07095 -0.00054 0.00295 -0.00450 -0.00154 2.06941 R16 2.06555 -0.00069 0.00223 -0.00458 -0.00234 2.06321 R17 2.06565 0.00001 0.00205 -0.00093 0.00112 2.06677 R18 2.08450 -0.00077 0.00575 -0.00594 -0.00019 2.08431 A1 1.88642 -0.00000 0.00350 0.01129 0.01091 1.89734 A2 2.19673 -0.00225 0.03792 -0.02871 0.00755 2.20428 A3 1.93505 -0.00135 -0.03794 0.00296 -0.03449 1.90056 A4 2.12608 0.00243 0.00532 0.01137 0.01322 2.13931 A5 1.92245 -0.00015 -0.02596 0.00023 -0.02563 1.89681 A6 1.91444 -0.00004 0.00080 0.01208 0.01088 1.92531 A7 2.12922 -0.00194 0.02212 -0.03693 -0.01399 2.11523 A8 1.98682 -0.00154 -0.02505 0.00327 -0.02211 1.96471 A9 2.12070 0.00178 -0.00457 0.00670 0.00269 2.12338 A10 1.83395 -0.00008 -0.01863 0.00684 -0.01249 1.82146 A11 1.79279 0.00049 0.03113 -0.00030 0.02417 1.81696 A12 1.94067 -0.00031 -0.02664 -0.00271 -0.02729 1.91338 A13 1.93087 -0.00024 -0.00209 0.00601 0.00412 1.93499 A14 1.99482 -0.00056 -0.03194 0.00402 -0.02497 1.96985 A15 1.93347 0.00074 0.02666 0.00410 0.03119 1.96466 A16 1.87172 -0.00010 0.00403 -0.01018 -0.00692 1.86480 A17 1.82909 -0.00086 0.02911 -0.00625 0.01578 1.84487 A18 1.91569 0.00007 -0.00546 -0.00057 -0.00396 1.91172 A19 1.96601 0.00044 -0.00940 0.00563 -0.00167 1.96434 A20 1.91121 0.00001 -0.00467 0.00073 -0.00203 1.90918 A21 1.96648 0.00043 -0.00973 0.00179 -0.00567 1.96080 A22 1.87514 -0.00010 0.00024 -0.00140 -0.00247 1.87267 A23 1.79189 0.00058 0.03157 -0.00134 0.02640 1.81829 A24 1.93774 -0.00040 -0.00784 -0.00778 -0.01446 1.92327 A25 1.92963 -0.00016 -0.01800 0.01085 -0.00671 1.92293 A26 2.00009 -0.00030 -0.02154 0.00506 -0.01467 1.98542 A27 1.93251 0.00049 0.01235 0.00756 0.02049 1.95300 A28 1.87225 -0.00018 0.00317 -0.01298 -0.01057 1.86168 A29 1.97779 0.00014 0.00838 -0.00232 0.00606 1.98385 A30 1.94096 0.00049 -0.01840 0.01489 -0.00352 1.93744 A31 1.85364 -0.00024 0.00627 -0.00778 -0.00155 1.85209 A32 1.92589 -0.00038 0.01825 -0.01242 0.00585 1.93174 A33 1.88364 0.00034 -0.00748 0.01157 0.00407 1.88771 A34 1.87683 -0.00038 -0.00827 -0.00383 -0.01217 1.86466 D1 -0.08794 -0.00030 -0.02795 -0.00692 -0.03489 -0.12283 D2 -2.73048 -0.00051 -0.06003 0.02438 -0.03569 -2.76616 D3 2.65191 0.00083 0.07992 -0.01811 0.06233 2.71424 D4 0.00937 0.00062 0.04784 0.01319 0.06154 0.07091 D5 0.42667 0.00029 -0.05381 -0.00604 -0.06018 0.36649 D6 2.57198 0.00007 -0.06434 -0.00485 -0.06939 2.50258 D7 -1.63533 -0.00052 -0.07732 -0.01903 -0.09567 -1.73100 D8 1.64494 -0.00031 -0.08388 -0.00035 -0.08600 1.55894 D9 -2.49294 -0.00053 -0.09441 0.00084 -0.09521 -2.58815 D10 -0.41706 -0.00112 -0.10739 -0.01335 -0.12149 -0.53855 D11 -2.33276 0.00048 -0.16713 0.01572 -0.15149 -2.48425 D12 -0.18746 0.00026 -0.17766 0.01691 -0.16070 -0.34816 D13 1.88843 -0.00034 -0.19064 0.00273 -0.18698 1.70145 D14 0.56842 -0.00062 -0.22511 0.02660 -0.19935 0.36907 D15 2.74985 -0.00062 -0.20881 0.02008 -0.18961 2.56024 D16 -1.49653 -0.00097 -0.22467 0.01875 -0.20677 -1.70330 D17 -3.02591 -0.00006 -0.10222 0.01215 -0.09034 -3.11625 D18 -0.84448 -0.00006 -0.08592 0.00563 -0.08060 -0.92508 D19 1.19232 -0.00040 -0.10178 0.00429 -0.09776 1.09456 D20 -0.71523 0.00022 -0.18977 0.02920 -0.15941 -0.87464 D21 1.46620 0.00021 -0.17347 0.02268 -0.14967 1.31652 D22 -2.78019 -0.00013 -0.18933 0.02135 -0.16683 -2.94702 D23 -0.28883 0.00032 0.09794 0.01713 0.11570 -0.17312 D24 -2.42993 0.00085 0.13069 0.01392 0.14506 -2.28487 D25 1.77534 0.00133 0.14449 0.02450 0.16830 1.94364 D26 -1.70684 -0.00072 0.07617 -0.00760 0.07075 -1.63608 D27 2.43525 -0.00019 0.10893 -0.01081 0.10011 2.53535 D28 0.35734 0.00029 0.12273 -0.00023 0.12334 0.48068 D29 2.35658 -0.00072 0.13921 -0.02866 0.11091 2.46749 D30 0.21547 -0.00019 0.17197 -0.03187 0.14027 0.35574 D31 -1.86244 0.00029 0.18576 -0.02129 0.16351 -1.69893 D32 0.54748 -0.00048 -0.12841 -0.02616 -0.15426 0.39322 D33 -1.50339 -0.00005 -0.13606 -0.02334 -0.15854 -1.66193 D34 2.69130 -0.00026 -0.12640 -0.02484 -0.15165 2.53964 D35 2.65171 -0.00083 -0.15706 -0.02753 -0.18493 2.46678 D36 0.60084 -0.00041 -0.16471 -0.02471 -0.18921 0.41163 D37 -1.48765 -0.00062 -0.15505 -0.02621 -0.18232 -1.66998 D38 -1.51485 -0.00080 -0.15410 -0.03488 -0.18879 -1.70365 D39 2.71746 -0.00038 -0.16175 -0.03206 -0.19307 2.52439 D40 0.62896 -0.00059 -0.15209 -0.03356 -0.18618 0.44278 D41 -0.60157 0.00029 0.11178 0.02422 0.13540 -0.46618 D42 -2.70442 0.00056 0.11155 0.03193 0.14356 -2.56086 D43 1.45839 0.00064 0.11337 0.03955 0.15255 1.61094 D44 1.45236 -0.00008 0.11877 0.02054 0.13832 1.59068 D45 -0.65048 0.00019 0.11854 0.02825 0.14648 -0.50400 D46 -2.77086 0.00027 0.12036 0.03586 0.15548 -2.61538 D47 -2.74509 0.00007 0.10954 0.02042 0.13024 -2.61485 D48 1.43526 0.00034 0.10931 0.02812 0.13840 1.57365 D49 -0.68512 0.00042 0.11113 0.03574 0.14739 -0.53773 Item Value Threshold Converged? Maximum Force 0.003276 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 0.366905 0.001800 NO RMS Displacement 0.097880 0.001200 NO Predicted change in Energy=-1.488058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054470 -0.383920 0.224602 2 6 0 0.061435 -0.147410 1.656566 3 6 0 1.489611 -0.043805 2.167425 4 6 0 2.355993 -0.493898 0.961733 5 6 0 1.475108 -0.271974 -0.293810 6 1 0 1.646440 -1.005397 -1.087819 7 1 0 1.638378 0.715610 -0.737920 8 1 0 2.590978 -1.558706 1.057152 9 1 0 3.303982 0.043655 0.903775 10 1 0 1.614033 -0.686951 3.044052 11 1 0 1.715346 0.976922 2.488623 12 35 0 -0.644021 1.653782 0.884492 13 1 0 -0.747500 -0.504518 2.290710 14 6 0 -1.031166 -1.029347 -0.553585 15 1 0 -2.001487 -1.007436 -0.053554 16 1 0 -1.103701 -0.599257 -1.556538 17 1 0 -0.732821 -2.083774 -0.678947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451381 0.000000 3 C 2.439235 1.520328 0.000000 4 C 2.419187 2.422363 1.551417 0.000000 5 C 1.516409 2.412043 2.471830 1.549708 0.000000 6 H 2.154775 3.283296 3.397921 2.228399 1.094402 7 H 2.155036 2.994180 3.006637 2.206060 1.095086 8 H 2.916699 2.957979 2.177300 1.094595 2.173923 9 H 3.347152 3.334263 2.212781 1.091332 2.208758 10 H 3.236257 2.150995 1.094346 2.218969 3.366426 11 H 3.120287 2.166070 1.093621 2.214753 3.059311 12 Br 2.252903 2.082801 3.013321 3.690336 3.096391 13 H 2.219572 1.088136 2.287383 3.376086 3.416695 14 C 1.483495 2.618465 3.837903 3.749098 2.631065 15 H 2.166357 2.814215 4.248423 4.503572 3.561649 16 H 2.135460 3.447571 4.571837 4.280452 2.889957 17 H 2.079839 3.136076 4.147591 3.841915 2.881996 6 7 8 9 10 6 H 0.000000 7 H 1.756235 0.000000 8 H 2.408154 3.049958 0.000000 9 H 2.795426 2.433295 1.760529 0.000000 10 H 4.144251 4.033742 2.379526 2.823207 0.000000 11 H 4.089655 3.238022 3.040599 2.430328 1.757053 12 Br 4.025848 2.953257 4.562357 4.263755 3.904041 13 H 4.170886 4.043974 3.711928 4.317243 2.485486 14 C 2.730485 3.194576 3.999327 4.697738 4.478538 15 H 3.791712 4.084833 4.756921 5.492657 4.771778 16 H 2.819205 3.149287 4.626291 5.088629 5.344080 17 H 2.644042 3.669144 3.786473 4.829777 4.617311 11 12 13 14 15 11 H 0.000000 12 Br 2.932233 0.000000 13 H 2.880876 2.578065 0.000000 14 C 4.563274 3.068733 2.906188 0.000000 15 H 4.920893 3.131249 2.705732 1.091804 0.000000 16 H 5.176359 3.353523 3.864864 1.093688 1.797663 17 H 5.039333 4.052351 3.363499 1.102969 1.777395 16 17 16 H 0.000000 17 H 1.763947 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481600 0.879664 0.128467 2 6 0 -0.333482 -0.269289 1.002809 3 6 0 -1.355845 -1.337324 0.648590 4 6 0 -2.308232 -0.631819 -0.352467 5 6 0 -1.493193 0.543075 -0.949903 6 1 0 -2.098372 1.423238 -1.188206 7 1 0 -0.979403 0.255814 -1.873328 8 1 0 -3.175900 -0.236003 0.184769 9 1 0 -2.683913 -1.309351 -1.121115 10 1 0 -1.866263 -1.673139 1.556497 11 1 0 -0.868003 -2.215365 0.216085 12 35 0 1.368953 -0.364311 -0.193329 13 1 0 0.052989 -0.161670 2.014293 14 6 0 -0.070959 2.272591 0.431593 15 1 0 0.683632 2.345917 1.217246 16 1 0 0.262080 2.788880 -0.473218 17 1 0 -0.980331 2.791175 0.778946 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6018938 1.4846306 1.1616434 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 291 primitive gaussians, 140 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 526.7091824454 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 140 RedAO= T EigKep= 7.36D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/533547/Gau-29408.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999956 0.009370 0.000718 -0.000624 Ang= 1.08 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2806.07998759 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0065 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 0.002858751 -0.000406158 -0.011921505 2 6 -0.001226030 0.004688493 0.010667968 3 6 -0.000870660 0.000077222 0.000756824 4 6 0.000646286 -0.000608103 -0.000291477 5 6 -0.000347950 -0.000322544 0.000805745 6 1 -0.000353472 -0.000009361 -0.000410665 7 1 0.000129204 -0.000430824 -0.001198176 8 1 0.000402644 0.000393455 -0.000070807 9 1 -0.000283784 0.000557967 -0.000119305 10 1 -0.000294388 -0.000104845 0.000253184 11 1 0.000281776 -0.000447274 0.000731210 12 35 0.000460893 -0.001953624 0.001401418 13 1 0.000122966 -0.000442795 -0.000446934 14 6 -0.000580585 -0.001999665 0.001118177 15 1 -0.000083002 0.001087797 -0.000361409 16 1 -0.000664127 -0.000595176 -0.000467863 17 1 -0.000198523 0.000515436 -0.000446384 ------------------------------------------------------------------- Cartesian Forces: Max 0.011921505 RMS 0.002462658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008998753 RMS 0.001128631 Search for a local minimum. Step number 7 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.43D-03 DEPred=-1.49D-03 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 3.3067D+00 3.0003D+00 Trust test= 9.62D-01 RLast= 1.00D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.00541 0.01137 0.01535 0.02089 Eigenvalues --- 0.03237 0.03447 0.04456 0.05072 0.05258 Eigenvalues --- 0.05460 0.05706 0.06163 0.06289 0.07035 Eigenvalues --- 0.07076 0.07207 0.07780 0.08450 0.10907 Eigenvalues --- 0.11264 0.13848 0.15839 0.16007 0.16202 Eigenvalues --- 0.18220 0.18926 0.21651 0.22578 0.23724 Eigenvalues --- 0.27665 0.29074 0.29158 0.30058 0.30909 Eigenvalues --- 0.31948 0.31971 0.32052 0.32087 0.32104 Eigenvalues --- 0.32160 0.32210 0.32250 0.32305 0.36533 RFO step: Lambda=-1.21664513D-03 EMin= 1.48835437D-03 Quartic linear search produced a step of 0.06125. Iteration 1 RMS(Cart)= 0.04277899 RMS(Int)= 0.00104258 Iteration 2 RMS(Cart)= 0.00125781 RMS(Int)= 0.00026939 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00026939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74271 0.00900 -0.00262 0.04971 0.04729 2.79000 R2 2.86560 -0.00088 -0.00051 -0.00535 -0.00569 2.85991 R3 4.25737 0.00023 0.00585 0.01367 0.01974 4.27711 R4 2.80340 0.00163 -0.00093 0.00215 0.00122 2.80462 R5 2.87300 -0.00064 -0.00015 -0.00243 -0.00255 2.87045 R6 3.93592 -0.00137 0.00067 -0.02196 -0.02150 3.91443 R7 2.05628 -0.00021 -0.00012 -0.00256 -0.00268 2.05360 R8 2.93175 0.00248 -0.00031 0.00468 0.00413 2.93588 R9 2.06801 0.00023 0.00013 0.00125 0.00138 2.06939 R10 2.06664 -0.00014 -0.00025 -0.00146 -0.00171 2.06494 R11 2.92852 0.00184 -0.00043 0.00214 0.00151 2.93003 R12 2.06849 -0.00030 -0.00023 -0.00193 -0.00216 2.06633 R13 2.06232 0.00003 -0.00019 -0.00038 -0.00057 2.06175 R14 2.06812 0.00025 0.00009 0.00102 0.00110 2.06922 R15 2.06941 0.00012 -0.00009 0.00018 0.00009 2.06950 R16 2.06321 -0.00007 -0.00014 -0.00081 -0.00095 2.06226 R17 2.06677 0.00024 0.00007 0.00152 0.00159 2.06836 R18 2.08431 -0.00050 -0.00001 -0.00221 -0.00222 2.08209 A1 1.89734 -0.00020 0.00067 -0.00113 -0.00105 1.89628 A2 2.20428 -0.00091 0.00046 -0.01174 -0.01122 2.19306 A3 1.90056 0.00052 -0.00211 -0.00054 -0.00269 1.89787 A4 2.13931 0.00113 0.00081 0.01578 0.01672 2.15602 A5 1.89681 -0.00006 -0.00157 -0.00218 -0.00399 1.89282 A6 1.92531 -0.00065 0.00067 -0.00396 -0.00386 1.92146 A7 2.11523 -0.00003 -0.00086 -0.01441 -0.01492 2.10031 A8 1.96471 0.00076 -0.00135 0.00110 -0.00022 1.96449 A9 2.12338 0.00054 0.00016 0.00900 0.00920 2.13259 A10 1.82146 0.00014 -0.00077 0.00680 0.00601 1.82747 A11 1.81696 -0.00034 0.00148 0.01039 0.01064 1.82760 A12 1.91338 -0.00012 -0.00167 -0.00932 -0.01053 1.90285 A13 1.93499 0.00036 0.00025 0.00272 0.00302 1.93801 A14 1.96985 0.00063 -0.00153 -0.00623 -0.00746 1.96239 A15 1.96466 -0.00020 0.00191 0.00878 0.01099 1.97565 A16 1.86480 -0.00030 -0.00042 -0.00637 -0.00696 1.85784 A17 1.84487 0.00158 0.00097 0.01648 0.01617 1.86104 A18 1.91172 -0.00021 -0.00024 -0.00277 -0.00273 1.90900 A19 1.96434 -0.00068 -0.00010 -0.00353 -0.00317 1.96117 A20 1.90918 -0.00036 -0.00012 -0.00261 -0.00249 1.90669 A21 1.96080 -0.00064 -0.00035 -0.00562 -0.00549 1.95531 A22 1.87267 0.00030 -0.00015 -0.00201 -0.00240 1.87027 A23 1.81829 -0.00038 0.00162 0.01237 0.01303 1.83132 A24 1.92327 -0.00027 -0.00089 -0.00806 -0.00861 1.91467 A25 1.92293 0.00038 -0.00041 -0.00076 -0.00116 1.92177 A26 1.98542 0.00072 -0.00090 -0.00227 -0.00284 1.98258 A27 1.95300 0.00005 0.00125 0.00924 0.01068 1.96367 A28 1.86168 -0.00047 -0.00065 -0.01030 -0.01112 1.85056 A29 1.98385 -0.00066 0.00037 -0.00374 -0.00336 1.98049 A30 1.93744 0.00127 -0.00022 0.00605 0.00583 1.94328 A31 1.85209 0.00047 -0.00009 0.00499 0.00489 1.85698 A32 1.93174 -0.00068 0.00036 -0.00667 -0.00631 1.92543 A33 1.88771 0.00038 0.00025 0.00721 0.00745 1.89516 A34 1.86466 -0.00076 -0.00075 -0.00754 -0.00830 1.85636 D1 -0.12283 -0.00021 -0.00214 -0.00686 -0.00893 -0.13176 D2 -2.76616 -0.00009 -0.00219 0.00807 0.00576 -2.76040 D3 2.71424 0.00007 0.00382 0.00655 0.01030 2.72454 D4 0.07091 0.00019 0.00377 0.02148 0.02499 0.09589 D5 0.36649 -0.00012 -0.00369 -0.03583 -0.03946 0.32703 D6 2.50258 0.00037 -0.00425 -0.03546 -0.03972 2.46287 D7 -1.73100 -0.00015 -0.00586 -0.05342 -0.05908 -1.79008 D8 1.55894 -0.00150 -0.00527 -0.05397 -0.05929 1.49965 D9 -2.58815 -0.00102 -0.00583 -0.05361 -0.05955 -2.64770 D10 -0.53855 -0.00153 -0.00744 -0.07156 -0.07891 -0.61746 D11 -2.48425 0.00003 -0.00928 -0.04301 -0.05241 -2.53666 D12 -0.34816 0.00052 -0.00984 -0.04264 -0.05267 -0.40082 D13 1.70145 0.00000 -0.01145 -0.06059 -0.07203 1.62941 D14 0.36907 -0.00017 -0.01221 -0.01000 -0.02213 0.34694 D15 2.56024 -0.00058 -0.01161 -0.01698 -0.02853 2.53171 D16 -1.70330 -0.00057 -0.01266 -0.02003 -0.03263 -1.73593 D17 -3.11625 -0.00014 -0.00553 0.00153 -0.00403 -3.12028 D18 -0.92508 -0.00054 -0.00494 -0.00545 -0.01042 -0.93550 D19 1.09456 -0.00053 -0.00599 -0.00850 -0.01452 1.08004 D20 -0.87464 0.00164 -0.00976 0.01316 0.00336 -0.87129 D21 1.31652 0.00123 -0.00917 0.00618 -0.00304 1.31349 D22 -2.94702 0.00124 -0.01022 0.00312 -0.00713 -2.95415 D23 -0.17312 0.00029 0.00709 0.04658 0.05346 -0.11966 D24 -2.28487 -0.00019 0.00888 0.05274 0.06160 -2.22327 D25 1.94364 0.00003 0.01031 0.06469 0.07478 2.01842 D26 -1.63608 0.00148 0.00433 0.04352 0.04794 -1.58814 D27 2.53535 0.00101 0.00613 0.04969 0.05608 2.59144 D28 0.48068 0.00123 0.00755 0.06164 0.06926 0.54994 D29 2.46749 -0.00002 0.00679 0.02373 0.03030 2.49780 D30 0.35574 -0.00050 0.00859 0.02990 0.03845 0.39419 D31 -1.69893 -0.00028 0.01001 0.04185 0.05162 -1.64730 D32 0.39322 0.00007 -0.00945 -0.06522 -0.07479 0.31843 D33 -1.66193 -0.00026 -0.00971 -0.06980 -0.07940 -1.74133 D34 2.53964 -0.00006 -0.00929 -0.06315 -0.07255 2.46710 D35 2.46678 0.00003 -0.01133 -0.07322 -0.08478 2.38200 D36 0.41163 -0.00030 -0.01159 -0.07781 -0.08939 0.32225 D37 -1.66998 -0.00010 -0.01117 -0.07116 -0.08254 -1.75251 D38 -1.70365 -0.00004 -0.01156 -0.07968 -0.09133 -1.79497 D39 2.52439 -0.00038 -0.01182 -0.08426 -0.09594 2.42845 D40 0.44278 -0.00018 -0.01140 -0.07761 -0.08909 0.35369 D41 -0.46618 -0.00030 0.00829 0.06051 0.06889 -0.39728 D42 -2.56086 -0.00011 0.00879 0.06350 0.07245 -2.48841 D43 1.61094 -0.00005 0.00934 0.07174 0.08114 1.69208 D44 1.59068 0.00013 0.00847 0.06495 0.07331 1.66399 D45 -0.50400 0.00032 0.00897 0.06795 0.07687 -0.42714 D46 -2.61538 0.00038 0.00952 0.07619 0.08556 -2.52983 D47 -2.61485 -0.00014 0.00798 0.05716 0.06525 -2.54960 D48 1.57365 0.00005 0.00848 0.06015 0.06881 1.64246 D49 -0.53773 0.00011 0.00903 0.06839 0.07750 -0.46023 Item Value Threshold Converged? Maximum Force 0.008999 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.177836 0.001800 NO RMS Displacement 0.042604 0.001200 NO Predicted change in Energy=-6.924154D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059137 -0.395056 0.210149 2 6 0 0.059513 -0.139090 1.664198 3 6 0 1.486168 -0.056083 2.179034 4 6 0 2.367976 -0.456777 0.964318 5 6 0 1.481494 -0.300852 -0.298182 6 1 0 1.655365 -1.073854 -1.053981 7 1 0 1.637712 0.657606 -0.804415 8 1 0 2.670824 -1.502606 1.065142 9 1 0 3.280495 0.137762 0.899630 10 1 0 1.601354 -0.743234 3.023866 11 1 0 1.707938 0.943473 2.560789 12 35 0 -0.609703 1.659437 0.884290 13 1 0 -0.759946 -0.492946 2.284058 14 6 0 -1.046223 -1.020361 -0.557865 15 1 0 -2.008830 -0.979978 -0.045332 16 1 0 -1.130399 -0.586901 -1.559376 17 1 0 -0.767796 -2.076962 -0.699367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476407 0.000000 3 C 2.455164 1.518977 0.000000 4 C 2.429675 2.433055 1.553600 0.000000 5 C 1.513399 2.428813 2.489284 1.550506 0.000000 6 H 2.146331 3.287708 3.393651 2.227584 1.094986 7 H 2.151590 3.036361 3.071365 2.214396 1.095133 8 H 2.962869 3.006159 2.176372 1.093454 2.171951 9 H 3.337129 3.322038 2.212252 1.091033 2.205344 10 H 3.227486 2.142653 1.095073 2.216191 3.353517 11 H 3.167920 2.166362 1.092717 2.223751 3.126234 12 Br 2.263350 2.071425 3.002007 3.653948 3.100657 13 H 2.231945 1.086717 2.290613 3.395131 3.424751 14 C 1.484140 2.633791 3.851423 3.780400 2.640925 15 H 2.164230 2.812051 4.244573 4.522119 3.564759 16 H 2.140799 3.465235 4.593898 4.315622 2.914519 17 H 2.083230 3.166422 4.177260 3.902039 2.893928 6 7 8 9 10 6 H 0.000000 7 H 1.749442 0.000000 8 H 2.388654 3.037939 0.000000 9 H 2.815254 2.423374 1.757811 0.000000 10 H 4.091585 4.076691 2.357332 2.847463 0.000000 11 H 4.139920 3.378054 3.024469 2.425192 1.752364 12 Br 4.044540 2.984336 4.559943 4.177244 3.903765 13 H 4.160972 4.075684 3.778274 4.317361 2.487106 14 C 2.747284 3.174881 4.084501 4.710206 4.462652 15 H 3.801646 4.068803 4.837918 5.488102 4.744413 16 H 2.872809 3.127492 4.709130 5.101749 5.337886 17 H 2.646447 3.643538 3.907362 4.883693 4.610225 11 12 13 14 15 11 H 0.000000 12 Br 2.948680 0.000000 13 H 2.868856 2.571901 0.000000 14 C 4.600875 3.074359 2.904591 0.000000 15 H 4.930101 3.128621 2.687559 1.091298 0.000000 16 H 5.232014 3.359861 3.862389 1.094531 1.794012 17 H 5.087328 4.061237 3.377869 1.101794 1.780815 16 17 16 H 0.000000 17 H 1.758231 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484149 0.901477 0.126737 2 6 0 -0.319497 -0.268104 1.012597 3 6 0 -1.352025 -1.329223 0.673178 4 6 0 -2.282234 -0.654515 -0.372362 5 6 0 -1.505399 0.562548 -0.937477 6 1 0 -2.138497 1.434396 -1.132574 7 1 0 -1.002380 0.336317 -1.883579 8 1 0 -3.191064 -0.303177 0.123853 9 1 0 -2.591243 -1.344086 -1.159355 10 1 0 -1.885941 -1.612770 1.586261 11 1 0 -0.872898 -2.237711 0.300193 12 35 0 1.356838 -0.374066 -0.199622 13 1 0 0.074353 -0.144200 2.017825 14 6 0 -0.047694 2.286618 0.432620 15 1 0 0.710866 2.340513 1.215315 16 1 0 0.298211 2.803335 -0.468130 17 1 0 -0.944745 2.826882 0.775205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5590673 1.4977787 1.1653230 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 291 primitive gaussians, 140 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 526.3030432430 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 140 RedAO= T EigKep= 7.36D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/533547/Gau-29408.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.000842 -0.001578 0.001618 Ang= 0.28 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2806.08068735 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0065 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 0.002135572 0.001531628 0.003223237 2 6 -0.000246559 0.001092466 -0.005148160 3 6 -0.002018886 -0.000797206 0.000630406 4 6 0.001331119 -0.000046365 -0.000233713 5 6 -0.001975728 0.000126177 0.000788182 6 1 -0.000299259 -0.000441032 -0.000203598 7 1 0.000317830 -0.000055915 -0.000699915 8 1 0.000498730 -0.000011885 -0.000040655 9 1 -0.000159580 0.000606202 -0.000018860 10 1 -0.000220480 -0.000265181 0.000010423 11 1 0.000495640 0.000192743 0.000109738 12 35 0.000471186 -0.001133133 0.000744276 13 1 -0.000067940 -0.000476212 0.000754584 14 6 0.000187714 -0.000501510 -0.000098079 15 1 -0.000206227 0.000558185 -0.000081054 16 1 -0.000126759 -0.000146527 -0.000051564 17 1 -0.000116372 -0.000232435 0.000314751 ------------------------------------------------------------------- Cartesian Forces: Max 0.005148160 RMS 0.001104657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003230075 RMS 0.000484872 Search for a local minimum. Step number 8 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -7.00D-04 DEPred=-6.92D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.27D-01 DXNew= 5.0454D+00 1.2801D+00 Trust test= 1.01D+00 RLast= 4.27D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00117 0.00488 0.01114 0.01481 0.02067 Eigenvalues --- 0.03223 0.03410 0.04410 0.05017 0.05235 Eigenvalues --- 0.05390 0.05629 0.06134 0.06334 0.07154 Eigenvalues --- 0.07184 0.07351 0.07856 0.08660 0.11012 Eigenvalues --- 0.11491 0.13763 0.15841 0.15983 0.16120 Eigenvalues --- 0.19079 0.19414 0.22125 0.22722 0.26514 Eigenvalues --- 0.27862 0.29109 0.29580 0.30253 0.31872 Eigenvalues --- 0.31948 0.32016 0.32074 0.32103 0.32142 Eigenvalues --- 0.32195 0.32246 0.32294 0.35164 0.36378 RFO step: Lambda=-6.32455885D-04 EMin= 1.16578200D-03 Quartic linear search produced a step of 0.25786. Iteration 1 RMS(Cart)= 0.05427179 RMS(Int)= 0.00165546 Iteration 2 RMS(Cart)= 0.00201594 RMS(Int)= 0.00042830 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00042829 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79000 -0.00323 0.01219 -0.01401 -0.00166 2.78834 R2 2.85991 -0.00119 -0.00147 -0.00689 -0.00816 2.85175 R3 4.27711 -0.00037 0.00509 0.02001 0.02527 4.30239 R4 2.80462 0.00029 0.00031 -0.00003 0.00028 2.80490 R5 2.87045 -0.00058 -0.00066 -0.00382 -0.00442 2.86604 R6 3.91443 -0.00108 -0.00554 -0.01178 -0.01736 3.89706 R7 2.05360 0.00064 -0.00069 0.00129 0.00060 2.05420 R8 2.93588 0.00071 0.00106 0.00439 0.00512 2.94100 R9 2.06939 0.00015 0.00035 0.00072 0.00108 2.07046 R10 2.06494 0.00031 -0.00044 0.00023 -0.00021 2.06473 R11 2.93003 0.00039 0.00039 0.00257 0.00269 2.93272 R12 2.06633 0.00015 -0.00056 -0.00059 -0.00115 2.06518 R13 2.06175 0.00020 -0.00015 -0.00017 -0.00032 2.06144 R14 2.06922 0.00041 0.00028 0.00151 0.00179 2.07102 R15 2.06950 0.00032 0.00002 0.00085 0.00087 2.07037 R16 2.06226 0.00017 -0.00025 -0.00011 -0.00035 2.06190 R17 2.06836 -0.00000 0.00041 0.00011 0.00052 2.06888 R18 2.08209 0.00015 -0.00057 -0.00025 -0.00083 2.08126 A1 1.89628 0.00098 -0.00027 0.00702 0.00599 1.90227 A2 2.19306 -0.00105 -0.00289 -0.00874 -0.01133 2.18174 A3 1.89787 -0.00014 -0.00069 -0.00234 -0.00297 1.89490 A4 2.15602 0.00007 0.00431 0.00458 0.00920 2.16522 A5 1.89282 0.00008 -0.00103 -0.00134 -0.00260 1.89022 A6 1.92146 0.00019 -0.00099 0.00367 0.00169 1.92314 A7 2.10031 0.00021 -0.00385 -0.00582 -0.00927 2.09104 A8 1.96449 -0.00055 -0.00006 -0.00140 -0.00135 1.96313 A9 2.13259 -0.00055 0.00237 -0.00543 -0.00283 2.12976 A10 1.82747 0.00035 0.00155 0.00350 0.00505 1.83251 A11 1.82760 -0.00001 0.00274 0.00846 0.00937 1.83697 A12 1.90285 0.00011 -0.00272 -0.00548 -0.00765 1.89521 A13 1.93801 0.00001 0.00078 0.00115 0.00244 1.94045 A14 1.96239 -0.00003 -0.00192 -0.00189 -0.00320 1.95919 A15 1.97565 -0.00011 0.00283 -0.00012 0.00309 1.97875 A16 1.85784 0.00004 -0.00180 -0.00230 -0.00440 1.85344 A17 1.86104 -0.00085 0.00417 0.00443 0.00638 1.86743 A18 1.90900 0.00006 -0.00070 0.00036 0.00029 1.90929 A19 1.96117 0.00042 -0.00082 -0.00206 -0.00221 1.95896 A20 1.90669 0.00008 -0.00064 -0.00027 -0.00030 1.90640 A21 1.95531 0.00041 -0.00142 -0.00209 -0.00281 1.95250 A22 1.87027 -0.00011 -0.00062 -0.00034 -0.00134 1.86893 A23 1.83132 -0.00017 0.00336 0.01069 0.01249 1.84381 A24 1.91467 0.00010 -0.00222 -0.00716 -0.00894 1.90573 A25 1.92177 -0.00004 -0.00030 -0.00013 -0.00008 1.92168 A26 1.98258 -0.00002 -0.00073 -0.00120 -0.00127 1.98131 A27 1.96367 0.00029 0.00275 0.00470 0.00763 1.97131 A28 1.85056 -0.00016 -0.00287 -0.00708 -0.01023 1.84032 A29 1.98049 -0.00029 -0.00087 -0.00236 -0.00323 1.97726 A30 1.94328 0.00031 0.00150 0.00250 0.00400 1.94727 A31 1.85698 0.00003 0.00126 0.00249 0.00375 1.86073 A32 1.92543 -0.00018 -0.00163 -0.00348 -0.00510 1.92033 A33 1.89516 0.00012 0.00192 0.00268 0.00460 1.89976 A34 1.85636 0.00002 -0.00214 -0.00150 -0.00365 1.85271 D1 -0.13176 -0.00023 -0.00230 -0.01037 -0.01269 -0.14445 D2 -2.76040 0.00021 0.00149 0.00483 0.00632 -2.75408 D3 2.72454 -0.00020 0.00266 0.00137 0.00385 2.72839 D4 0.09589 0.00024 0.00644 0.01657 0.02286 0.11876 D5 0.32703 0.00004 -0.01017 -0.04137 -0.05168 0.27536 D6 2.46287 -0.00002 -0.01024 -0.04035 -0.05070 2.41217 D7 -1.79008 -0.00018 -0.01524 -0.05321 -0.06827 -1.85835 D8 1.49965 0.00020 -0.01529 -0.04988 -0.06549 1.43416 D9 -2.64770 0.00013 -0.01535 -0.04886 -0.06451 -2.71221 D10 -0.61746 -0.00002 -0.02035 -0.06172 -0.08208 -0.69954 D11 -2.53666 0.00024 -0.01351 -0.05014 -0.06394 -2.60059 D12 -0.40082 0.00017 -0.01358 -0.04912 -0.06296 -0.46378 D13 1.62941 0.00001 -0.01857 -0.06198 -0.08053 1.54889 D14 0.34694 0.00021 -0.00571 0.01703 0.01143 0.35837 D15 2.53171 0.00000 -0.00736 0.01253 0.00527 2.53698 D16 -1.73593 0.00021 -0.00841 0.01345 0.00514 -1.73078 D17 -3.12028 0.00035 -0.00104 0.03032 0.02915 -3.09113 D18 -0.93550 0.00014 -0.00269 0.02582 0.02299 -0.91251 D19 1.08004 0.00034 -0.00374 0.02674 0.02286 1.10290 D20 -0.87129 0.00029 0.00087 0.02963 0.03053 -0.84076 D21 1.31349 0.00008 -0.00078 0.02513 0.02437 1.33786 D22 -2.95415 0.00029 -0.00184 0.02605 0.02424 -2.92991 D23 -0.11966 0.00029 0.01378 0.05760 0.07145 -0.04821 D24 -2.22327 0.00028 0.01588 0.05790 0.07394 -2.14933 D25 2.01842 0.00015 0.01928 0.06337 0.08251 2.10093 D26 -1.58814 -0.00048 0.01236 0.04058 0.05326 -1.53488 D27 2.59144 -0.00049 0.01446 0.04089 0.05575 2.64719 D28 0.54994 -0.00061 0.01786 0.04636 0.06432 0.61426 D29 2.49780 0.00011 0.00781 0.04200 0.04976 2.54755 D30 0.39419 0.00009 0.00991 0.04231 0.05224 0.44643 D31 -1.64730 -0.00003 0.01331 0.04777 0.06081 -1.58649 D32 0.31843 -0.00053 -0.01928 -0.08353 -0.10276 0.21567 D33 -1.74133 -0.00017 -0.02047 -0.08587 -0.10614 -1.84747 D34 2.46710 -0.00034 -0.01871 -0.08439 -0.10328 2.36382 D35 2.38200 -0.00042 -0.02186 -0.08594 -0.10791 2.27409 D36 0.32225 -0.00006 -0.02305 -0.08827 -0.11129 0.21095 D37 -1.75251 -0.00023 -0.02128 -0.08679 -0.10843 -1.86094 D38 -1.79497 -0.00047 -0.02355 -0.09045 -0.11380 -1.90878 D39 2.42845 -0.00012 -0.02474 -0.09278 -0.11718 2.31127 D40 0.35369 -0.00028 -0.02297 -0.09130 -0.11432 0.23937 D41 -0.39728 0.00054 0.01776 0.07852 0.09621 -0.30107 D42 -2.48841 0.00054 0.01868 0.08095 0.09969 -2.38872 D43 1.69208 0.00054 0.02092 0.08764 0.10839 1.80048 D44 1.66399 0.00018 0.01890 0.08127 0.09997 1.76396 D45 -0.42714 0.00017 0.01982 0.08370 0.10344 -0.32370 D46 -2.52983 0.00018 0.02206 0.09039 0.11214 -2.41768 D47 -2.54960 0.00034 0.01683 0.07938 0.09638 -2.45322 D48 1.64246 0.00034 0.01774 0.08181 0.09985 1.74231 D49 -0.46023 0.00034 0.01998 0.08850 0.10856 -0.35167 Item Value Threshold Converged? Maximum Force 0.003230 0.000450 NO RMS Force 0.000485 0.000300 NO Maximum Displacement 0.231829 0.001800 NO RMS Displacement 0.054064 0.001200 NO Predicted change in Energy=-3.836230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065022 -0.404425 0.205154 2 6 0 0.057395 -0.135798 1.656003 3 6 0 1.477473 -0.081894 2.185786 4 6 0 2.383177 -0.409776 0.963372 5 6 0 1.485227 -0.333001 -0.300064 6 1 0 1.656935 -1.150890 -1.009040 7 1 0 1.634573 0.587602 -0.874964 8 1 0 2.776019 -1.424537 1.064601 9 1 0 3.241036 0.260440 0.893541 10 1 0 1.579308 -0.821344 2.987830 11 1 0 1.693721 0.889227 2.637394 12 35 0 -0.566935 1.673464 0.888148 13 1 0 -0.772489 -0.484016 2.265661 14 6 0 -1.058414 -1.006894 -0.555133 15 1 0 -2.019592 -0.919656 -0.046161 16 1 0 -1.129877 -0.590626 -1.565188 17 1 0 -0.817499 -2.074301 -0.679985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475526 0.000000 3 C 2.453965 1.516640 0.000000 4 C 2.439009 2.442143 1.556311 0.000000 5 C 1.509082 2.429771 2.498513 1.551928 0.000000 6 H 2.136742 3.269770 3.373704 2.228697 1.095935 7 H 2.148083 3.068646 3.137052 2.221407 1.095593 8 H 3.021387 3.066190 2.178524 1.092845 2.172534 9 H 3.317075 3.297563 2.212972 1.090866 2.204480 10 H 3.195335 2.135406 1.095642 2.216760 3.325294 11 H 3.200310 2.165957 1.092606 2.228253 3.188412 12 Br 2.276724 2.062237 2.990778 3.612300 3.106303 13 H 2.225634 1.087036 2.287010 3.414630 3.420969 14 C 1.484290 2.625444 3.846945 3.808801 2.643729 15 H 2.161999 2.797440 4.232363 4.545714 3.562638 16 H 2.143961 3.463026 4.596400 4.332190 2.916450 17 H 2.085858 3.159125 4.177228 3.964290 2.911875 6 7 8 9 10 6 H 0.000000 7 H 1.743798 0.000000 8 H 2.372176 3.018860 0.000000 9 H 2.849745 2.411507 1.756317 0.000000 10 H 4.011185 4.112099 2.344092 2.884033 0.000000 11 H 4.178507 3.525782 2.999759 2.414660 1.749843 12 Br 4.064714 3.022300 4.561150 4.061688 3.903728 13 H 4.131645 4.099492 3.862517 4.306427 2.483198 14 C 2.756789 3.145932 4.183401 4.710633 4.420927 15 H 3.807553 4.038770 4.948392 5.472648 4.708168 16 H 2.896466 3.083312 4.781969 5.086703 5.303102 17 H 2.661539 3.624418 4.047116 4.939505 4.557133 11 12 13 14 15 11 H 0.000000 12 Br 2.964027 0.000000 13 H 2.847135 2.567979 0.000000 14 C 4.621878 3.083655 2.883059 0.000000 15 H 4.925670 3.115673 2.662624 1.091112 0.000000 16 H 5.274881 3.385537 3.848960 1.094804 1.790893 17 H 5.108203 4.070328 3.347814 1.101357 1.783246 16 17 16 H 0.000000 17 H 1.755693 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495148 0.915557 0.124372 2 6 0 -0.308087 -0.243960 1.017516 3 6 0 -1.341549 -1.311368 0.712893 4 6 0 -2.243864 -0.702055 -0.399163 5 6 0 -1.520647 0.565935 -0.926078 6 1 0 -2.189775 1.421022 -1.074965 7 1 0 -1.030375 0.407338 -1.892930 8 1 0 -3.206344 -0.414686 0.031374 9 1 0 -2.450567 -1.414037 -1.199378 10 1 0 -1.901429 -1.527132 1.629633 11 1 0 -0.865106 -2.249628 0.418855 12 35 0 1.348641 -0.379325 -0.203036 13 1 0 0.090861 -0.096646 2.017909 14 6 0 -0.046478 2.299174 0.420032 15 1 0 0.737191 2.345900 1.177795 16 1 0 0.277497 2.819720 -0.486979 17 1 0 -0.929756 2.844843 0.787527 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5265186 1.5106417 1.1710585 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 291 primitive gaussians, 140 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 526.3868354116 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 140 RedAO= T EigKep= 7.36D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/533547/Gau-29408.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999986 0.004781 -0.000924 -0.001939 Ang= 0.60 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2806.08129023 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0065 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 0.000902475 0.001249505 0.003571916 2 6 -0.000215323 -0.000429262 -0.004371571 3 6 -0.001340389 -0.000550166 0.000614708 4 6 0.001031348 -0.000100824 -0.000072787 5 6 -0.001960893 0.000431277 0.000243331 6 1 -0.000299965 -0.000688759 0.000073357 7 1 0.000297602 0.000020027 -0.000442281 8 1 0.000659339 0.000034664 0.000001436 9 1 -0.000300242 0.000672117 -0.000001528 10 1 -0.000227014 -0.000467150 -0.000241262 11 1 0.000457091 0.000237333 0.000004203 12 35 0.000438377 -0.000552825 -0.000069810 13 1 0.000153286 -0.000068961 0.001063995 14 6 0.000433546 0.000729873 -0.001348461 15 1 -0.000187530 -0.000041708 0.000160592 16 1 0.000215524 0.000073962 0.000055757 17 1 -0.000057233 -0.000549102 0.000758404 ------------------------------------------------------------------- Cartesian Forces: Max 0.004371571 RMS 0.000987643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002682069 RMS 0.000423544 Search for a local minimum. Step number 9 out of a maximum of 102 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 8 9 DE= -6.03D-04 DEPred=-3.84D-04 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 5.35D-01 DXNew= 5.0454D+00 1.6056D+00 Trust test= 1.57D+00 RLast= 5.35D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00010 0.00433 0.01105 0.01503 0.02143 Eigenvalues --- 0.03312 0.03491 0.04331 0.05013 0.05332 Eigenvalues --- 0.05418 0.05558 0.06148 0.06632 0.07264 Eigenvalues --- 0.07342 0.07436 0.08496 0.08722 0.11099 Eigenvalues --- 0.12630 0.13617 0.15843 0.16073 0.16938 Eigenvalues --- 0.19190 0.19849 0.22328 0.24207 0.27800 Eigenvalues --- 0.28318 0.29519 0.29629 0.31239 0.31805 Eigenvalues --- 0.31959 0.32006 0.32076 0.32104 0.32138 Eigenvalues --- 0.32244 0.32271 0.32749 0.34083 0.36432 Eigenvalue 1 is 9.59D-05 Eigenvector: D39 D40 D38 D36 D46 1 -0.21727 -0.21306 -0.20984 -0.20925 0.20744 D37 D49 D35 D43 D33 1 -0.20504 0.20237 -0.20182 0.19973 -0.19703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-1.10741983D-03. DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 Iteration 1 RMS(Cart)= 0.09095769 RMS(Int)= 0.00462090 Iteration 2 RMS(Cart)= 0.00563667 RMS(Int)= 0.00103158 Iteration 3 RMS(Cart)= 0.00000797 RMS(Int)= 0.00103155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78834 -0.00268 0.00000 -0.01193 -0.01172 2.77662 R2 2.85175 -0.00113 0.00000 -0.01646 -0.01605 2.83570 R3 4.30239 -0.00050 0.00000 0.03460 0.03484 4.33723 R4 2.80490 -0.00020 0.00000 -0.00067 -0.00067 2.80423 R5 2.86604 -0.00022 0.00000 -0.00715 -0.00696 2.85908 R6 3.89706 -0.00036 0.00000 -0.02206 -0.02187 3.87520 R7 2.05420 0.00050 0.00000 0.00161 0.00161 2.05581 R8 2.94100 0.00026 0.00000 0.00908 0.00831 2.94932 R9 2.07046 0.00012 0.00000 0.00155 0.00155 2.07201 R10 2.06473 0.00030 0.00000 0.00023 0.00023 2.06495 R11 2.93272 0.00027 0.00000 0.00591 0.00529 2.93801 R12 2.06518 0.00021 0.00000 -0.00149 -0.00149 2.06369 R13 2.06144 0.00018 0.00000 -0.00045 -0.00045 2.06098 R14 2.07102 0.00042 0.00000 0.00375 0.00375 2.07477 R15 2.07037 0.00029 0.00000 0.00187 0.00187 2.07225 R16 2.06190 0.00024 0.00000 -0.00005 -0.00005 2.06185 R17 2.06888 -0.00004 0.00000 0.00025 0.00025 2.06913 R18 2.08126 0.00043 0.00000 0.00013 0.00013 2.08139 A1 1.90227 0.00065 0.00000 0.01087 0.00917 1.91144 A2 2.18174 0.00011 0.00000 -0.01242 -0.01164 2.17010 A3 1.89490 -0.00012 0.00000 -0.00560 -0.00543 1.88947 A4 2.16522 -0.00076 0.00000 0.00725 0.00789 2.17311 A5 1.89022 0.00034 0.00000 -0.00209 -0.00234 1.88788 A6 1.92314 0.00007 0.00000 0.00215 -0.00016 1.92299 A7 2.09104 0.00068 0.00000 -0.00567 -0.00486 2.08618 A8 1.96313 -0.00042 0.00000 -0.00369 -0.00328 1.95986 A9 2.12976 -0.00078 0.00000 -0.01070 -0.00994 2.11982 A10 1.83251 0.00044 0.00000 0.00992 0.00970 1.84221 A11 1.83697 0.00014 0.00000 0.01326 0.00897 1.84594 A12 1.89521 0.00001 0.00000 -0.01081 -0.00977 1.88543 A13 1.94045 -0.00001 0.00000 0.00405 0.00573 1.94617 A14 1.95919 -0.00008 0.00000 -0.00298 -0.00138 1.95780 A15 1.97875 -0.00026 0.00000 -0.00097 -0.00019 1.97856 A16 1.85344 0.00019 0.00000 -0.00306 -0.00379 1.84965 A17 1.86743 -0.00093 0.00000 0.00411 -0.00110 1.86633 A18 1.90929 0.00015 0.00000 0.00322 0.00490 1.91418 A19 1.95896 0.00035 0.00000 -0.00453 -0.00312 1.95584 A20 1.90640 0.00023 0.00000 0.00263 0.00435 1.91075 A21 1.95250 0.00036 0.00000 -0.00416 -0.00277 1.94973 A22 1.86893 -0.00014 0.00000 -0.00097 -0.00183 1.86709 A23 1.84381 0.00017 0.00000 0.01946 0.01572 1.85953 A24 1.90573 -0.00005 0.00000 -0.01639 -0.01546 1.89026 A25 1.92168 -0.00012 0.00000 0.00087 0.00207 1.92375 A26 1.98131 -0.00013 0.00000 -0.00124 0.00042 1.98173 A27 1.97131 0.00005 0.00000 0.01021 0.01059 1.98190 A28 1.84032 0.00007 0.00000 -0.01392 -0.01459 1.82574 A29 1.97726 0.00001 0.00000 -0.00420 -0.00420 1.97306 A30 1.94727 -0.00016 0.00000 0.00613 0.00613 1.95341 A31 1.86073 -0.00036 0.00000 0.00024 0.00023 1.86096 A32 1.92033 0.00017 0.00000 -0.00385 -0.00384 1.91649 A33 1.89976 -0.00010 0.00000 0.00150 0.00150 1.90126 A34 1.85271 0.00046 0.00000 0.00057 0.00056 1.85327 D1 -0.14445 -0.00006 0.00000 -0.01880 -0.01892 -0.16336 D2 -2.75408 0.00028 0.00000 0.00901 0.00931 -2.74477 D3 2.72839 -0.00021 0.00000 0.00500 0.00465 2.73304 D4 0.11876 0.00013 0.00000 0.03280 0.03287 0.15163 D5 0.27536 -0.00005 0.00000 -0.08833 -0.08881 0.18655 D6 2.41217 -0.00013 0.00000 -0.08737 -0.08773 2.32444 D7 -1.85835 -0.00015 0.00000 -0.11297 -0.11269 -1.97104 D8 1.43416 0.00029 0.00000 -0.10559 -0.10660 1.32756 D9 -2.71221 0.00021 0.00000 -0.10464 -0.10552 -2.81773 D10 -0.69954 0.00020 0.00000 -0.13023 -0.13048 -0.83002 D11 -2.60059 -0.00006 0.00000 -0.10813 -0.10875 -2.70934 D12 -0.46378 -0.00014 0.00000 -0.10718 -0.10767 -0.57145 D13 1.54889 -0.00016 0.00000 -0.13277 -0.13263 1.41626 D14 0.35837 0.00016 0.00000 0.03869 0.03887 0.39724 D15 2.53698 0.00026 0.00000 0.03516 0.03533 2.57231 D16 -1.73078 0.00051 0.00000 0.03916 0.03934 -1.69145 D17 -3.09113 0.00022 0.00000 0.06580 0.06543 -3.02570 D18 -0.91251 0.00032 0.00000 0.06226 0.06189 -0.85063 D19 1.10290 0.00057 0.00000 0.06626 0.06589 1.16880 D20 -0.84076 -0.00032 0.00000 0.06179 0.06199 -0.77877 D21 1.33786 -0.00022 0.00000 0.05826 0.05845 1.39631 D22 -2.92991 0.00004 0.00000 0.06226 0.06246 -2.86746 D23 -0.04821 0.00015 0.00000 0.11751 0.11800 0.06979 D24 -2.14933 0.00015 0.00000 0.11927 0.11976 -2.02957 D25 2.10093 -0.00008 0.00000 0.12717 0.12699 2.22792 D26 -1.53488 -0.00021 0.00000 0.09172 0.09273 -1.44215 D27 2.64719 -0.00020 0.00000 0.09348 0.09449 2.74167 D28 0.61426 -0.00043 0.00000 0.10138 0.10171 0.71597 D29 2.54755 0.00032 0.00000 0.09091 0.09105 2.63860 D30 0.44643 0.00033 0.00000 0.09267 0.09281 0.53924 D31 -1.58649 0.00010 0.00000 0.10057 0.10004 -1.48646 D32 0.21567 -0.00038 0.00000 -0.17127 -0.17066 0.04501 D33 -1.84747 -0.00020 0.00000 -0.17843 -0.17785 -2.02533 D34 2.36382 -0.00035 0.00000 -0.17651 -0.17683 2.18699 D35 2.27409 -0.00031 0.00000 -0.17777 -0.17769 2.09640 D36 0.21095 -0.00014 0.00000 -0.18494 -0.18489 0.02607 D37 -1.86094 -0.00029 0.00000 -0.18302 -0.18386 -2.04480 D38 -1.90878 -0.00031 0.00000 -0.18469 -0.18380 -2.09258 D39 2.31127 -0.00014 0.00000 -0.19185 -0.19099 2.12027 D40 0.23937 -0.00029 0.00000 -0.18993 -0.18997 0.04941 D41 -0.30107 0.00041 0.00000 0.16187 0.16134 -0.13973 D42 -2.38872 0.00043 0.00000 0.16990 0.16976 -2.21896 D43 1.80048 0.00040 0.00000 0.18155 0.18080 1.98127 D44 1.76396 0.00019 0.00000 0.16941 0.16888 1.93283 D45 -0.32370 0.00022 0.00000 0.17744 0.17730 -0.14640 D46 -2.41768 0.00018 0.00000 0.18908 0.18833 -2.22935 D47 -2.45322 0.00038 0.00000 0.16735 0.16770 -2.28552 D48 1.74231 0.00041 0.00000 0.17538 0.17613 1.91844 D49 -0.35167 0.00037 0.00000 0.18702 0.18716 -0.16451 Item Value Threshold Converged? Maximum Force 0.002682 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.369134 0.001800 NO RMS Displacement 0.090429 0.001200 NO Predicted change in Energy=-9.916940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073073 -0.418610 0.202599 2 6 0 0.055333 -0.134723 1.644127 3 6 0 1.465446 -0.129382 2.192396 4 6 0 2.400582 -0.331846 0.959372 5 6 0 1.487353 -0.384153 -0.297789 6 1 0 1.653303 -1.270685 -0.923850 7 1 0 1.628374 0.464735 -0.977495 8 1 0 2.939283 -1.276685 1.057688 9 1 0 3.150849 0.455778 0.880546 10 1 0 1.551322 -0.948790 2.915876 11 1 0 1.675204 0.786961 2.749501 12 35 0 -0.495685 1.693764 0.896973 13 1 0 -0.786625 -0.469520 2.246226 14 6 0 -1.072902 -0.981222 -0.553886 15 1 0 -2.033358 -0.807037 -0.066391 16 1 0 -1.106064 -0.608353 -1.582842 17 1 0 -0.900408 -2.066656 -0.626094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469323 0.000000 3 C 2.445741 1.512959 0.000000 4 C 2.448986 2.451109 1.560711 0.000000 5 C 1.500587 2.425682 2.503279 1.554728 0.000000 6 H 2.119444 3.230854 3.323981 2.233018 1.097921 7 H 2.142868 3.115559 3.229199 2.232107 1.096585 8 H 3.111693 3.156763 2.185420 1.092056 2.177621 9 H 3.270607 3.242524 2.214485 1.090626 2.204807 10 H 3.134994 2.125567 1.096461 2.220308 3.263518 11 H 3.241441 2.166872 1.092726 2.232143 3.269980 12 Br 2.295162 2.050665 2.974562 3.534876 3.110890 13 H 2.217675 1.087890 2.278248 3.439946 3.413249 14 C 1.483934 2.611654 3.835480 3.844051 2.641398 15 H 2.158769 2.782177 4.219355 4.575786 3.553559 16 H 2.148060 3.462152 4.592874 4.340031 2.903004 17 H 2.085774 3.130448 4.158627 4.052135 2.939388 6 7 8 9 10 6 H 0.000000 7 H 1.736428 0.000000 8 H 2.362261 2.982113 0.000000 9 H 2.911900 2.402150 1.754299 0.000000 10 H 3.854544 4.142744 2.342394 2.945142 0.000000 11 H 4.210450 3.741192 2.952754 2.404205 1.748101 12 Br 4.089194 3.088004 4.544051 3.850985 3.905035 13 H 4.079765 4.134903 3.993310 4.269069 2.478735 14 C 2.766379 3.093078 4.333832 4.686431 4.350501 15 H 3.813355 3.981934 5.119696 5.419169 4.665184 16 H 2.913255 2.999185 4.876874 5.032093 5.236035 17 H 2.691406 3.595297 4.266428 5.004529 4.450411 11 12 13 14 15 11 H 0.000000 12 Br 2.994480 0.000000 13 H 2.809383 2.566112 0.000000 14 C 4.646604 3.097374 2.860842 0.000000 15 H 4.921738 3.089744 2.648859 1.091086 0.000000 16 H 5.333999 3.438283 3.844876 1.094935 1.788568 17 H 5.115814 4.077290 3.288466 1.101424 1.784232 16 17 16 H 0.000000 17 H 1.756220 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515882 0.932464 0.121378 2 6 0 -0.293641 -0.203883 1.025940 3 6 0 -1.324797 -1.281741 0.772990 4 6 0 -2.167183 -0.785552 -0.443563 5 6 0 -1.543435 0.560995 -0.907168 6 1 0 -2.271275 1.379862 -0.978837 7 1 0 -1.083818 0.511699 -1.901562 8 1 0 -3.200699 -0.620001 -0.132080 9 1 0 -2.191437 -1.518182 -1.251109 10 1 0 -1.931593 -1.390334 1.679761 11 1 0 -0.855217 -2.254370 0.607047 12 35 0 1.336561 -0.382667 -0.205200 13 1 0 0.110010 -0.026557 2.020488 14 6 0 -0.058002 2.318187 0.390039 15 1 0 0.774823 2.364061 1.093435 16 1 0 0.205112 2.847676 -0.531533 17 1 0 -0.917903 2.856680 0.818677 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4817648 1.5352862 1.1831541 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 291 primitive gaussians, 140 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 526.9935222003 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 140 RedAO= T EigKep= 7.37D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/533547/Gau-29408.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999950 0.008504 -0.000485 -0.005319 Ang= 1.15 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2806.08248758 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0065 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 -0.001675460 0.001195997 0.001133381 2 6 -0.000309913 -0.001786273 0.000273894 3 6 0.000866572 -0.000175383 0.000117847 4 6 -0.000681155 -0.000163242 0.000173496 5 6 -0.000178978 0.000594461 -0.000651769 6 1 -0.000231111 -0.001005527 0.000770471 7 1 0.000397156 -0.000109743 -0.000041024 8 1 0.000854032 0.000176553 0.000114614 9 1 -0.000661636 0.001007678 -0.000076280 10 1 -0.000269957 -0.000859220 -0.000711982 11 1 0.000267883 0.000097143 0.000004076 12 35 0.000479202 0.000262578 -0.000977587 13 1 0.000306527 0.000522319 0.000832632 14 6 0.000609796 0.001441132 -0.002477161 15 1 -0.000180594 -0.000710845 0.000389801 16 1 0.000582891 0.000177728 0.000247350 17 1 -0.000175256 -0.000665356 0.000878242 ------------------------------------------------------------------- Cartesian Forces: Max 0.002477161 RMS 0.000763615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001643191 RMS 0.000421682 Search for a local minimum. Step number 10 out of a maximum of 102 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 9 10 DE= -1.20D-03 DEPred=-9.92D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 9.04D-01 DXNew= 5.0454D+00 2.7108D+00 Trust test= 1.21D+00 RLast= 9.04D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- -0.00112 0.00140 0.01086 0.01469 0.02041 Eigenvalues --- 0.03195 0.03509 0.04152 0.04803 0.05237 Eigenvalues --- 0.05396 0.05423 0.05700 0.06502 0.06904 Eigenvalues --- 0.07347 0.07423 0.07773 0.08722 0.11102 Eigenvalues --- 0.11638 0.12526 0.15633 0.15976 0.16786 Eigenvalues --- 0.16887 0.19707 0.20351 0.22525 0.25533 Eigenvalues --- 0.27700 0.29362 0.29571 0.30539 0.31108 Eigenvalues --- 0.31946 0.31978 0.32069 0.32091 0.32108 Eigenvalues --- 0.32234 0.32249 0.32340 0.32408 0.36344 Use linear search instead of GDIIS. RFO step: Lambda=-2.16123882D-03 EMin=-1.11874762D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09845193 RMS(Int)= 0.00575334 Iteration 2 RMS(Cart)= 0.00691581 RMS(Int)= 0.00119660 Iteration 3 RMS(Cart)= 0.00001654 RMS(Int)= 0.00119647 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00119647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77662 0.00038 0.00000 0.05197 0.05315 2.82976 R2 2.83570 0.00005 0.00000 0.00962 0.00999 2.84569 R3 4.33723 -0.00039 0.00000 0.02940 0.02949 4.36672 R4 2.80423 -0.00025 0.00000 -0.00143 -0.00143 2.80280 R5 2.85908 0.00046 0.00000 0.00256 0.00287 2.86195 R6 3.87520 0.00063 0.00000 0.00829 0.00810 3.88330 R7 2.05581 0.00006 0.00000 -0.00673 -0.00673 2.04908 R8 2.94932 -0.00091 0.00000 -0.01882 -0.01968 2.92964 R9 2.07201 0.00015 0.00000 0.00228 0.00228 2.07429 R10 2.06495 0.00014 0.00000 -0.00436 -0.00436 2.06059 R11 2.93801 -0.00043 0.00000 -0.01497 -0.01580 2.92220 R12 2.06369 0.00028 0.00000 -0.00187 -0.00187 2.06181 R13 2.06098 0.00028 0.00000 0.00056 0.00056 2.06154 R14 2.07477 0.00034 0.00000 0.00096 0.00096 2.07573 R15 2.07225 -0.00001 0.00000 -0.00430 -0.00430 2.06794 R16 2.06185 0.00022 0.00000 -0.00229 -0.00229 2.05956 R17 2.06913 -0.00019 0.00000 -0.00152 -0.00152 2.06761 R18 2.08139 0.00057 0.00000 -0.00135 -0.00135 2.08004 A1 1.91144 -0.00031 0.00000 -0.01070 -0.01328 1.89816 A2 2.17010 0.00164 0.00000 0.00313 0.00456 2.17466 A3 1.88947 -0.00012 0.00000 -0.01074 -0.01151 1.87796 A4 2.17311 -0.00137 0.00000 0.01030 0.01146 2.18457 A5 1.88788 0.00071 0.00000 0.00316 0.00315 1.89103 A6 1.92299 -0.00027 0.00000 -0.00632 -0.00867 1.91432 A7 2.08618 0.00087 0.00000 -0.01252 -0.01099 2.07519 A8 1.95986 -0.00005 0.00000 -0.01305 -0.01290 1.94696 A9 2.11982 -0.00047 0.00000 0.02269 0.02363 2.14345 A10 1.84221 0.00040 0.00000 -0.00076 -0.00119 1.84102 A11 1.84594 0.00027 0.00000 0.00376 -0.00070 1.84524 A12 1.88543 -0.00011 0.00000 -0.01471 -0.01329 1.87214 A13 1.94617 -0.00008 0.00000 -0.00098 0.00016 1.94634 A14 1.95780 -0.00008 0.00000 -0.01460 -0.01418 1.94362 A15 1.97856 -0.00038 0.00000 0.01841 0.02035 1.99890 A16 1.84965 0.00037 0.00000 0.00616 0.00549 1.85514 A17 1.86633 0.00001 0.00000 0.02098 0.01508 1.88140 A18 1.91418 -0.00007 0.00000 -0.00649 -0.00535 1.90884 A19 1.95584 -0.00006 0.00000 -0.00786 -0.00554 1.95030 A20 1.91075 0.00019 0.00000 0.00161 0.00310 1.91385 A21 1.94973 -0.00015 0.00000 -0.01336 -0.01129 1.93844 A22 1.86709 0.00009 0.00000 0.00488 0.00388 1.87098 A23 1.85953 0.00036 0.00000 0.01317 0.00864 1.86817 A24 1.89026 -0.00014 0.00000 -0.01002 -0.00807 1.88220 A25 1.92375 -0.00005 0.00000 0.00263 0.00358 1.92733 A26 1.98173 -0.00019 0.00000 -0.01443 -0.01380 1.96793 A27 1.98190 -0.00036 0.00000 0.00536 0.00719 1.98909 A28 1.82574 0.00036 0.00000 0.00233 0.00160 1.82733 A29 1.97306 0.00036 0.00000 0.00606 0.00605 1.97910 A30 1.95341 -0.00069 0.00000 -0.00327 -0.00327 1.95013 A31 1.86096 -0.00040 0.00000 0.00346 0.00346 1.86441 A32 1.91649 0.00050 0.00000 0.00490 0.00489 1.92139 A33 1.90126 -0.00043 0.00000 -0.00315 -0.00317 1.89809 A34 1.85327 0.00065 0.00000 -0.00916 -0.00916 1.84411 D1 -0.16336 0.00026 0.00000 0.00418 0.00438 -0.15899 D2 -2.74477 0.00025 0.00000 -0.01002 -0.01021 -2.75498 D3 2.73304 -0.00014 0.00000 0.01695 0.01748 2.75052 D4 0.15163 -0.00015 0.00000 0.00275 0.00289 0.15452 D5 0.18655 -0.00031 0.00000 -0.11812 -0.11704 0.06951 D6 2.32444 -0.00041 0.00000 -0.13334 -0.13305 2.19139 D7 -1.97104 -0.00008 0.00000 -0.13470 -0.13372 -2.10476 D8 1.32756 -0.00007 0.00000 -0.13233 -0.13183 1.19573 D9 -2.81773 -0.00016 0.00000 -0.14754 -0.14784 -2.96557 D10 -0.83002 0.00017 0.00000 -0.14890 -0.14851 -0.97853 D11 -2.70934 -0.00043 0.00000 -0.12968 -0.12902 -2.83836 D12 -0.57145 -0.00053 0.00000 -0.14489 -0.14502 -0.71647 D13 1.41626 -0.00020 0.00000 -0.14625 -0.14570 1.27056 D14 0.39724 0.00012 0.00000 -0.05171 -0.05173 0.34551 D15 2.57231 0.00052 0.00000 -0.04300 -0.04302 2.52929 D16 -1.69145 0.00070 0.00000 -0.05365 -0.05368 -1.74512 D17 -3.02570 -0.00010 0.00000 -0.04011 -0.04006 -3.06576 D18 -0.85063 0.00030 0.00000 -0.03140 -0.03135 -0.88198 D19 1.16880 0.00048 0.00000 -0.04205 -0.04201 1.12679 D20 -0.77877 -0.00081 0.00000 -0.04317 -0.04319 -0.82195 D21 1.39631 -0.00041 0.00000 -0.03446 -0.03448 1.36183 D22 -2.86746 -0.00022 0.00000 -0.04511 -0.04514 -2.91259 D23 0.06979 -0.00001 0.00000 0.11172 0.11035 0.18014 D24 -2.02957 -0.00001 0.00000 0.13440 0.13395 -1.89562 D25 2.22792 -0.00034 0.00000 0.13628 0.13514 2.36306 D26 -1.44215 0.00060 0.00000 0.11953 0.11910 -1.32305 D27 2.74167 0.00060 0.00000 0.14221 0.14270 2.88437 D28 0.71597 0.00027 0.00000 0.14410 0.14388 0.85986 D29 2.63860 0.00050 0.00000 0.11279 0.11206 2.75066 D30 0.53924 0.00051 0.00000 0.13547 0.13566 0.67490 D31 -1.48646 0.00017 0.00000 0.13736 0.13684 -1.34962 D32 0.04501 -0.00018 0.00000 -0.17895 -0.17933 -0.13432 D33 -2.02533 -0.00037 0.00000 -0.18939 -0.18879 -2.21411 D34 2.18699 -0.00040 0.00000 -0.18627 -0.18669 2.00031 D35 2.09640 -0.00019 0.00000 -0.20212 -0.20297 1.89343 D36 0.02607 -0.00039 0.00000 -0.21256 -0.21243 -0.18637 D37 -2.04480 -0.00041 0.00000 -0.20944 -0.21033 -2.25514 D38 -2.09258 -0.00004 0.00000 -0.19155 -0.19169 -2.28427 D39 2.12027 -0.00023 0.00000 -0.20198 -0.20115 1.91913 D40 0.04941 -0.00026 0.00000 -0.19886 -0.19905 -0.14964 D41 -0.13973 0.00027 0.00000 0.18073 0.18158 0.04185 D42 -2.21896 0.00032 0.00000 0.19278 0.19387 -2.02509 D43 1.98127 0.00025 0.00000 0.19646 0.19674 2.17801 D44 1.93283 0.00030 0.00000 0.18584 0.18561 2.11845 D45 -0.14640 0.00034 0.00000 0.19789 0.19790 0.05150 D46 -2.22935 0.00027 0.00000 0.20157 0.20077 -2.02858 D47 -2.28552 0.00044 0.00000 0.18469 0.18545 -2.10007 D48 1.91844 0.00048 0.00000 0.19674 0.19773 2.11617 D49 -0.16451 0.00041 0.00000 0.20043 0.20060 0.03609 Item Value Threshold Converged? Maximum Force 0.001643 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.358927 0.001800 NO RMS Displacement 0.098105 0.001200 NO Predicted change in Energy=-2.035455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068161 -0.436935 0.195734 2 6 0 0.057705 -0.131422 1.661647 3 6 0 1.472620 -0.168148 2.200457 4 6 0 2.394029 -0.248778 0.956301 5 6 0 1.495136 -0.454863 -0.284974 6 1 0 1.670917 -1.418759 -0.781508 7 1 0 1.643118 0.292966 -1.070064 8 1 0 3.072555 -1.096520 1.062875 9 1 0 3.009504 0.645713 0.850554 10 1 0 1.561097 -1.068199 2.822514 11 1 0 1.672429 0.678739 2.857626 12 35 0 -0.408372 1.715072 0.889594 13 1 0 -0.803542 -0.424182 2.251826 14 6 0 -1.096317 -0.950584 -0.565821 15 1 0 -2.050199 -0.774223 -0.069002 16 1 0 -1.123161 -0.550376 -1.583776 17 1 0 -0.950599 -2.035923 -0.677026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497447 0.000000 3 C 2.462451 1.514480 0.000000 4 C 2.454287 2.443296 1.550297 0.000000 5 C 1.505874 2.441342 2.502015 1.546364 0.000000 6 H 2.118445 3.198233 3.239671 2.216242 1.098427 7 H 2.148368 3.186829 3.307265 2.227893 1.094309 8 H 3.195836 3.221686 2.171579 1.091064 2.171790 9 H 3.201939 3.158311 2.201504 1.090920 2.189521 10 H 3.086636 2.117864 1.097668 2.201813 3.168124 11 H 3.302131 2.166578 1.090419 2.235181 3.345507 12 Br 2.310770 2.054954 2.966987 3.422661 3.116339 13 H 2.233280 1.084327 2.291093 3.454506 3.423479 14 C 1.483176 2.639016 3.855378 3.871938 2.653345 15 H 2.161319 2.802071 4.234150 4.591133 3.566236 16 H 2.144476 3.478899 4.604845 4.348974 2.924293 17 H 2.087187 3.180125 4.200058 4.128945 2.938550 6 7 8 9 10 6 H 0.000000 7 H 1.736099 0.000000 8 H 2.338841 2.919484 0.000000 9 H 2.952540 2.383320 1.756255 0.000000 10 H 3.622697 4.124519 2.319836 2.987307 0.000000 11 H 4.200333 3.946698 2.886698 2.411887 1.750834 12 Br 4.115449 3.173524 4.477938 3.581470 3.919385 13 H 4.038966 4.187528 4.109716 4.200899 2.516338 14 C 2.814834 3.050439 4.478107 4.627316 4.307725 15 H 3.843149 3.972607 5.256200 5.335016 4.635595 16 H 3.033907 2.937248 4.990698 4.943229 5.185438 17 H 2.695210 3.507930 4.482801 5.020667 4.414962 11 12 13 14 15 11 H 0.000000 12 Br 3.045795 0.000000 13 H 2.777383 2.566757 0.000000 14 C 4.694745 3.114036 2.881310 0.000000 15 H 4.953202 3.132266 2.657617 1.089873 0.000000 16 H 5.390000 3.429393 3.850964 1.094130 1.789985 17 H 5.171405 4.101009 3.346268 1.100710 1.780646 16 17 16 H 0.000000 17 H 1.748949 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527572 0.961139 0.122466 2 6 0 -0.289765 -0.185647 1.055565 3 6 0 -1.325041 -1.264011 0.812694 4 6 0 -2.057999 -0.856730 -0.491267 5 6 0 -1.570781 0.556933 -0.885497 6 1 0 -2.373620 1.306083 -0.857805 7 1 0 -1.166323 0.620771 -1.900313 8 1 0 -3.133817 -0.837005 -0.310582 9 1 0 -1.879054 -1.571624 -1.295638 10 1 0 -2.007207 -1.260337 1.672642 11 1 0 -0.871423 -2.255246 0.786318 12 35 0 1.320222 -0.387110 -0.205461 13 1 0 0.132298 0.013915 2.034239 14 6 0 -0.057758 2.348397 0.356138 15 1 0 0.756071 2.413837 1.078097 16 1 0 0.227612 2.842204 -0.577585 17 1 0 -0.918822 2.915745 0.741166 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4190747 1.5684502 1.1957763 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 291 primitive gaussians, 140 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 526.9842608059 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 140 RedAO= T EigKep= 7.37D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/533547/Gau-29408.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999963 0.007209 0.001780 -0.004400 Ang= 0.99 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2806.08370338 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0065 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 0.002372936 0.004529316 0.015728884 2 6 0.001521937 -0.002812379 -0.016598352 3 6 -0.006332559 -0.003261411 -0.000205573 4 6 0.004941562 0.001032489 0.000397521 5 6 -0.006533589 0.000901761 -0.000054180 6 1 -0.001703563 -0.001633548 0.000420356 7 1 0.000825570 0.000485374 -0.001227175 8 1 0.002361678 0.000872207 -0.000284451 9 1 -0.000342291 0.000939058 0.000189542 10 1 -0.001069769 -0.000491087 -0.000007355 11 1 0.001505105 0.001228075 0.000428797 12 35 0.001243840 -0.002061185 -0.001320364 13 1 -0.000581378 -0.000414321 0.003154069 14 6 0.002148670 0.000808463 -0.002370260 15 1 -0.000634956 0.000267844 0.000733056 16 1 0.000114555 0.000820109 -0.000276186 17 1 0.000162253 -0.001210766 0.001291669 ------------------------------------------------------------------- Cartesian Forces: Max 0.016598352 RMS 0.003793673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012552847 RMS 0.001750756 Search for a local minimum. Step number 11 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.22D-03 DEPred=-2.04D-03 R= 5.97D-01 TightC=F SS= 1.41D+00 RLast= 1.02D+00 DXNew= 5.0454D+00 3.0519D+00 Trust test= 5.97D-01 RLast= 1.02D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00376 0.01062 0.01454 0.02151 Eigenvalues --- 0.03358 0.03467 0.04204 0.04931 0.05241 Eigenvalues --- 0.05384 0.05485 0.06085 0.06740 0.07293 Eigenvalues --- 0.07540 0.07611 0.08167 0.09123 0.11197 Eigenvalues --- 0.12613 0.13614 0.15821 0.16095 0.16872 Eigenvalues --- 0.19421 0.20196 0.22388 0.26205 0.27683 Eigenvalues --- 0.29149 0.29562 0.29691 0.30947 0.31941 Eigenvalues --- 0.31957 0.32042 0.32072 0.32102 0.32223 Eigenvalues --- 0.32253 0.32291 0.32531 0.36285 0.50650 RFO step: Lambda=-3.17473191D-03 EMin= 4.04495115D-05 Quartic linear search produced a step of 0.79455. Iteration 1 RMS(Cart)= 0.10745160 RMS(Int)= 0.02347256 Iteration 2 RMS(Cart)= 0.02060431 RMS(Int)= 0.00290372 Iteration 3 RMS(Cart)= 0.00036750 RMS(Int)= 0.00288244 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00288244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82976 -0.01255 0.04223 -0.03432 0.01010 2.83986 R2 2.84569 -0.00368 0.00794 -0.01560 -0.00670 2.83899 R3 4.36672 -0.00263 0.02343 -0.00057 0.02327 4.38999 R4 2.80280 -0.00132 -0.00114 0.00051 -0.00063 2.80217 R5 2.86195 -0.00200 0.00228 -0.00573 -0.00272 2.85923 R6 3.88330 -0.00068 0.00644 -0.00772 -0.00139 3.88191 R7 2.04908 0.00229 -0.00535 0.00469 -0.00066 2.04842 R8 2.92964 0.00198 -0.01564 0.00803 -0.00977 2.91986 R9 2.07429 0.00031 0.00181 0.00120 0.00301 2.07730 R10 2.06059 0.00149 -0.00346 0.00289 -0.00057 2.06002 R11 2.92220 0.00218 -0.01256 0.00709 -0.00756 2.91464 R12 2.06181 0.00076 -0.00149 0.00101 -0.00048 2.06134 R13 2.06154 0.00056 0.00044 0.00129 0.00173 2.06327 R14 2.07573 0.00097 0.00076 0.00462 0.00538 2.08111 R15 2.06794 0.00132 -0.00342 0.00303 -0.00038 2.06756 R16 2.05956 0.00093 -0.00182 0.00185 0.00003 2.05960 R17 2.06761 0.00055 -0.00121 -0.00060 -0.00181 2.06579 R18 2.08004 0.00109 -0.00107 0.00296 0.00188 2.08192 A1 1.89816 0.00258 -0.01056 0.00895 -0.00747 1.89069 A2 2.17466 -0.00052 0.00362 -0.00183 0.00506 2.17971 A3 1.87796 -0.00044 -0.00914 -0.00059 -0.01103 1.86693 A4 2.18457 -0.00209 0.00911 -0.00821 0.00350 2.18807 A5 1.89103 0.00056 0.00250 0.00780 0.01020 1.90124 A6 1.91432 0.00069 -0.00689 -0.00222 -0.01512 1.89920 A7 2.07519 0.00125 -0.00873 0.01264 0.00735 2.08255 A8 1.94696 -0.00153 -0.01025 -0.00041 -0.00991 1.93705 A9 2.14345 -0.00209 0.01878 -0.01869 0.00251 2.14596 A10 1.84102 0.00120 -0.00095 0.01215 0.01010 1.85112 A11 1.84524 0.00114 -0.00056 -0.00057 -0.01246 1.83278 A12 1.87214 -0.00065 -0.01056 0.00130 -0.00640 1.86575 A13 1.94634 0.00003 0.00013 0.00305 0.00732 1.95366 A14 1.94362 0.00039 -0.01127 0.01061 0.00139 1.94501 A15 1.99890 -0.00130 0.01617 -0.01713 0.00303 2.00194 A16 1.85514 0.00040 0.00436 0.00393 0.00647 1.86161 A17 1.88140 -0.00519 0.01198 -0.01945 -0.02228 1.85913 A18 1.90884 0.00144 -0.00425 0.00889 0.00891 1.91775 A19 1.95030 0.00180 -0.00440 0.00027 0.00030 1.95061 A20 1.91385 0.00150 0.00246 0.00897 0.01604 1.92989 A21 1.93844 0.00188 -0.00897 0.00315 -0.00166 1.93678 A22 1.87098 -0.00130 0.00308 -0.00109 -0.00045 1.87053 A23 1.86817 0.00066 0.00687 0.00224 -0.00221 1.86596 A24 1.88220 -0.00081 -0.00641 -0.01113 -0.01397 1.86823 A25 1.92733 -0.00033 0.00284 0.00511 0.01170 1.93903 A26 1.96793 0.00007 -0.01097 0.00704 -0.00146 1.96648 A27 1.98909 -0.00000 0.00571 0.00018 0.00952 1.99861 A28 1.82733 0.00032 0.00127 -0.00412 -0.00465 1.82269 A29 1.97910 -0.00045 0.00480 -0.00393 0.00086 1.97996 A30 1.95013 -0.00028 -0.00260 0.00372 0.00111 1.95124 A31 1.86441 -0.00085 0.00275 -0.00589 -0.00316 1.86126 A32 1.92139 0.00036 0.00389 0.00158 0.00546 1.92684 A33 1.89809 0.00022 -0.00252 -0.00711 -0.00965 1.88843 A34 1.84411 0.00108 -0.00728 0.01219 0.00491 1.84901 D1 -0.15899 -0.00031 0.00348 -0.00780 -0.00392 -0.16291 D2 -2.75498 0.00065 -0.00811 0.01237 0.00432 -2.75067 D3 2.75052 -0.00071 0.01389 -0.01352 0.00118 2.75169 D4 0.15452 0.00025 0.00230 0.00665 0.00941 0.16394 D5 0.06951 -0.00034 -0.09299 -0.05209 -0.14380 -0.07430 D6 2.19139 -0.00034 -0.10571 -0.04865 -0.15440 2.03699 D7 -2.10476 -0.00057 -0.10625 -0.05701 -0.16165 -2.26641 D8 1.19573 0.00146 -0.10475 -0.05091 -0.15573 1.04000 D9 -2.96557 0.00146 -0.11747 -0.04747 -0.16633 -3.13190 D10 -0.97853 0.00123 -0.11800 -0.05583 -0.17358 -1.15211 D11 -2.83836 -0.00020 -0.10251 -0.04740 -0.14918 -2.98754 D12 -0.71647 -0.00020 -0.11523 -0.04396 -0.15978 -0.87625 D13 1.27056 -0.00044 -0.11577 -0.05232 -0.16702 1.10354 D14 0.34551 0.00057 -0.04110 0.06428 0.02330 0.36881 D15 2.52929 0.00047 -0.03418 0.06632 0.03226 2.56155 D16 -1.74512 0.00113 -0.04265 0.07940 0.03686 -1.70826 D17 -3.06576 0.00075 -0.03183 0.06003 0.02791 -3.03785 D18 -0.88198 0.00066 -0.02491 0.06206 0.03687 -0.84511 D19 1.12679 0.00132 -0.03338 0.07515 0.04147 1.16826 D20 -0.82195 -0.00133 -0.03431 0.06010 0.02596 -0.79600 D21 1.36183 -0.00143 -0.02739 0.06213 0.03491 1.39674 D22 -2.91259 -0.00077 -0.03586 0.07522 0.03952 -2.87307 D23 0.18014 0.00090 0.08768 0.06395 0.14980 0.32994 D24 -1.89562 0.00019 0.10643 0.05132 0.15752 -1.73810 D25 2.36306 0.00008 0.10738 0.04418 0.14959 2.51265 D26 -1.32305 -0.00066 0.09463 0.05488 0.14975 -1.17330 D27 2.88437 -0.00137 0.11338 0.04225 0.15747 3.04184 D28 0.85986 -0.00148 0.11432 0.03512 0.14955 1.00941 D29 2.75066 0.00120 0.08903 0.05482 0.14269 2.89335 D30 0.67490 0.00049 0.10779 0.04219 0.15041 0.82531 D31 -1.34962 0.00037 0.10873 0.03506 0.14249 -1.20713 D32 -0.13432 -0.00067 -0.14249 -0.09371 -0.23514 -0.36946 D33 -2.21411 -0.00026 -0.15000 -0.09818 -0.24631 -2.46042 D34 2.00031 -0.00069 -0.14833 -0.10273 -0.25174 1.74857 D35 1.89343 -0.00059 -0.16127 -0.08713 -0.24909 1.64434 D36 -0.18637 -0.00018 -0.16879 -0.09160 -0.26026 -0.44663 D37 -2.25514 -0.00061 -0.16712 -0.09615 -0.26569 -2.52082 D38 -2.28427 -0.00071 -0.15231 -0.08629 -0.23725 -2.52152 D39 1.91913 -0.00031 -0.15982 -0.09076 -0.24842 1.67070 D40 -0.14964 -0.00073 -0.15815 -0.09531 -0.25385 -0.40349 D41 0.04185 0.00080 0.14428 0.09111 0.23501 0.27686 D42 -2.02509 0.00134 0.15404 0.09928 0.25433 -1.77077 D43 2.17801 0.00086 0.15632 0.09932 0.25458 2.43259 D44 2.11845 0.00034 0.14748 0.09546 0.24150 2.35995 D45 0.05150 0.00087 0.15724 0.10363 0.26081 0.31231 D46 -2.02858 0.00040 0.15952 0.10368 0.26107 -1.76751 D47 -2.10007 0.00083 0.14735 0.10170 0.25012 -1.84995 D48 2.11617 0.00137 0.15711 0.10987 0.26943 2.38560 D49 0.03609 0.00089 0.15939 0.10992 0.26969 0.30578 Item Value Threshold Converged? Maximum Force 0.012553 0.000450 NO RMS Force 0.001751 0.000300 NO Maximum Displacement 0.495052 0.001800 NO RMS Displacement 0.122836 0.001200 NO Predicted change in Energy=-2.358260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069943 -0.448356 0.197273 2 6 0 0.061746 -0.131289 1.666210 3 6 0 1.475136 -0.236069 2.195968 4 6 0 2.378829 -0.144410 0.946027 5 6 0 1.498500 -0.528567 -0.260755 6 1 0 1.671065 -1.561913 -0.600199 7 1 0 1.660683 0.082467 -1.153729 8 1 0 3.217915 -0.834549 1.043560 9 1 0 2.797304 0.856337 0.821579 10 1 0 1.561774 -1.217559 2.683356 11 1 0 1.679534 0.512333 2.961778 12 35 0 -0.297302 1.737557 0.892701 13 1 0 -0.810266 -0.383205 2.258784 14 6 0 -1.106945 -0.911023 -0.577127 15 1 0 -2.059071 -0.667149 -0.106123 16 1 0 -1.085725 -0.543287 -1.606371 17 1 0 -1.028040 -2.007740 -0.645978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502789 0.000000 3 C 2.452431 1.513041 0.000000 4 C 2.446215 2.426459 1.545126 0.000000 5 C 1.502331 2.436244 2.474185 1.542362 0.000000 6 H 2.107027 3.126212 3.100775 2.213834 1.101274 7 H 2.153470 3.248745 3.369920 2.230736 1.094106 8 H 3.282541 3.292973 2.173362 1.090812 2.179737 9 H 3.087147 3.028544 2.197822 1.091835 2.185474 10 H 2.999641 2.112973 1.099262 2.199441 3.024319 11 H 3.340089 2.170249 1.090114 2.232393 3.391308 12 Br 2.323081 2.054220 2.955545 3.272052 3.112986 13 H 2.242508 1.083980 2.290995 3.456976 3.420469 14 C 1.482843 2.646958 3.848736 3.880504 2.652302 15 H 2.161625 2.815347 4.239820 4.590777 3.563625 16 H 2.144228 3.492309 4.594581 4.321686 2.913609 17 H 2.085262 3.170949 4.181072 4.196812 2.952922 6 7 8 9 10 6 H 0.000000 7 H 1.735076 0.000000 8 H 2.371444 2.844990 0.000000 9 H 3.022880 2.406787 1.756498 0.000000 10 H 3.303371 4.052539 2.361871 3.048573 0.000000 11 H 4.121923 4.137939 2.803618 2.438893 1.756107 12 Br 4.121859 3.280381 4.358353 3.218414 3.923688 13 H 3.964863 4.238831 4.231634 4.076344 2.550095 14 C 2.853337 2.996541 4.619188 4.508115 4.224545 15 H 3.867638 3.936492 5.403368 5.173588 4.603767 16 H 3.106424 2.852930 5.062439 4.788716 5.085829 17 H 2.736060 3.443255 4.717950 4.998991 4.291385 11 12 13 14 15 11 H 0.000000 12 Br 3.112898 0.000000 13 H 2.737753 2.574286 0.000000 14 C 4.723797 3.135425 2.899828 0.000000 15 H 4.977988 3.143897 2.689410 1.089891 0.000000 16 H 5.443250 3.474078 3.878264 1.093171 1.792620 17 H 5.166975 4.114458 3.335294 1.101706 1.775290 16 17 16 H 0.000000 17 H 1.752229 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567968 0.968095 0.113674 2 6 0 -0.286763 -0.149838 1.077792 3 6 0 -1.303516 -1.249049 0.860440 4 6 0 -1.882179 -0.986163 -0.547911 5 6 0 -1.605136 0.497399 -0.865982 6 1 0 -2.492811 1.134231 -0.727122 7 1 0 -1.290021 0.689651 -1.895939 8 1 0 -2.954683 -1.185147 -0.551320 9 1 0 -1.431035 -1.637663 -1.298991 10 1 0 -2.071274 -1.132584 1.638489 11 1 0 -0.868220 -2.239166 0.996578 12 35 0 1.310640 -0.362919 -0.196068 13 1 0 0.133604 0.080748 2.049972 14 6 0 -0.136078 2.374781 0.296778 15 1 0 0.700235 2.485261 0.986879 16 1 0 0.091086 2.857166 -0.657540 17 1 0 -0.999437 2.918331 0.712615 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3766634 1.6143376 1.2186071 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 291 primitive gaussians, 140 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 528.7886745628 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 140 RedAO= T EigKep= 7.37D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/533547/Gau-29408.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999746 0.012116 0.004744 -0.018417 Ang= 2.58 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2806.08639208 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0065 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 0.001694790 0.005189114 0.018012992 2 6 0.001753707 -0.003723980 -0.018604508 3 6 -0.006078547 -0.001214764 -0.000685697 4 6 0.005812053 -0.001882921 0.001390274 5 6 -0.005571405 0.002419186 -0.002120882 6 1 -0.001969068 -0.001655962 0.001850176 7 1 0.001123139 0.000490852 -0.001141110 8 1 0.002310436 0.001109447 -0.000716117 9 1 -0.001492269 0.001192517 0.000251872 10 1 -0.000962178 -0.000443485 -0.000418423 11 1 0.001712344 0.001238784 0.000844485 12 35 0.000517954 -0.003136771 -0.001391101 13 1 -0.000973557 -0.000501619 0.002810773 14 6 0.002460431 0.000007166 -0.001011319 15 1 -0.000604780 0.000796176 0.000658664 16 1 -0.000081783 0.000918694 -0.000595891 17 1 0.000348734 -0.000802434 0.000865813 ------------------------------------------------------------------- Cartesian Forces: Max 0.018604508 RMS 0.004199380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014453798 RMS 0.001881976 Search for a local minimum. Step number 12 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -2.69D-03 DEPred=-2.36D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.26D+00 DXNew= 5.0454D+00 3.7876D+00 Trust test= 1.14D+00 RLast= 1.26D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00034 0.00367 0.01054 0.01434 0.02178 Eigenvalues --- 0.02966 0.03555 0.04401 0.04885 0.05186 Eigenvalues --- 0.05314 0.05404 0.05914 0.06703 0.07148 Eigenvalues --- 0.07342 0.07653 0.08140 0.08703 0.09589 Eigenvalues --- 0.11115 0.12771 0.15765 0.16055 0.16423 Eigenvalues --- 0.18130 0.19920 0.20891 0.22329 0.27237 Eigenvalues --- 0.28551 0.29077 0.29685 0.30777 0.31483 Eigenvalues --- 0.31961 0.31990 0.32071 0.32104 0.32156 Eigenvalues --- 0.32233 0.32258 0.32307 0.34767 0.36303 RFO step: Lambda=-3.46052991D-03 EMin= 3.40294898D-04 Quartic linear search produced a step of 0.63766. Iteration 1 RMS(Cart)= 0.09343428 RMS(Int)= 0.00751653 Iteration 2 RMS(Cart)= 0.00725754 RMS(Int)= 0.00253954 Iteration 3 RMS(Cart)= 0.00004474 RMS(Int)= 0.00253916 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00253916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83986 -0.01445 0.00644 -0.11297 -0.10536 2.73450 R2 2.83899 -0.00280 -0.00427 -0.02691 -0.03018 2.80881 R3 4.38999 -0.00348 0.01484 -0.03273 -0.01713 4.37286 R4 2.80217 -0.00193 -0.00040 -0.00407 -0.00447 2.79769 R5 2.85923 -0.00152 -0.00173 -0.00792 -0.00895 2.85028 R6 3.88191 -0.00085 -0.00088 0.00485 0.00416 3.88607 R7 2.04842 0.00244 -0.00042 0.01920 0.01879 2.06721 R8 2.91986 0.00148 -0.00623 0.01398 0.00569 2.92555 R9 2.07730 0.00013 0.00192 0.00433 0.00625 2.08355 R10 2.06002 0.00176 -0.00037 0.01399 0.01363 2.07365 R11 2.91464 0.00171 -0.00482 0.01536 0.00846 2.92310 R12 2.06134 0.00101 -0.00030 0.00942 0.00912 2.07045 R13 2.06327 0.00049 0.00110 0.00769 0.00879 2.07206 R14 2.08111 0.00067 0.00343 0.01147 0.01490 2.09600 R15 2.06756 0.00137 -0.00024 0.01128 0.01103 2.07860 R16 2.05960 0.00099 0.00002 0.00961 0.00963 2.06923 R17 2.06579 0.00087 -0.00116 0.00295 0.00179 2.06759 R18 2.08192 0.00077 0.00120 0.01163 0.01283 2.09476 A1 1.89069 0.00267 -0.00476 0.02388 0.01487 1.90556 A2 2.17971 -0.00087 0.00322 0.01333 0.01885 2.19856 A3 1.86693 0.00035 -0.00703 -0.00143 -0.00896 1.85797 A4 2.18807 -0.00188 0.00223 -0.03880 -0.03476 2.15331 A5 1.90124 -0.00029 0.00651 0.01304 0.01917 1.92041 A6 1.89920 0.00074 -0.00964 0.00010 -0.01510 1.88411 A7 2.08255 0.00079 0.00469 0.04704 0.05371 2.13626 A8 1.93705 -0.00082 -0.00632 0.00494 -0.00011 1.93694 A9 2.14596 -0.00178 0.00160 -0.05225 -0.04799 2.09798 A10 1.85112 0.00047 0.00644 0.01615 0.02072 1.87184 A11 1.83278 0.00120 -0.00795 0.00744 -0.01126 1.82152 A12 1.86575 -0.00096 -0.00408 0.01131 0.00882 1.87457 A13 1.95366 0.00043 0.00467 0.00562 0.01484 1.96850 A14 1.94501 0.00010 0.00089 0.01864 0.02340 1.96841 A15 2.00194 -0.00125 0.00193 -0.04293 -0.03885 1.96309 A16 1.86161 0.00046 0.00413 0.00376 0.00617 1.86777 A17 1.85913 -0.00524 -0.01421 -0.04501 -0.06956 1.78957 A18 1.91775 0.00205 0.00568 0.03129 0.04216 1.95991 A19 1.95061 0.00126 0.00019 -0.00251 -0.00137 1.94923 A20 1.92989 0.00172 0.01023 0.02443 0.03978 1.96968 A21 1.93678 0.00141 -0.00106 0.00644 0.00606 1.94284 A22 1.87053 -0.00105 -0.00029 -0.01293 -0.01526 1.85527 A23 1.86596 0.00049 -0.00141 0.00319 -0.00793 1.85803 A24 1.86823 -0.00118 -0.00890 -0.02121 -0.02850 1.83974 A25 1.93903 0.00019 0.00746 0.01445 0.02672 1.96575 A26 1.96648 -0.00022 -0.00093 0.00271 0.00499 1.97147 A27 1.99861 -0.00008 0.00607 -0.00385 0.00382 2.00243 A28 1.82269 0.00070 -0.00296 0.00357 -0.00072 1.82197 A29 1.97996 -0.00074 0.00055 -0.01257 -0.01219 1.96777 A30 1.95124 -0.00003 0.00071 -0.00071 0.00001 1.95125 A31 1.86126 -0.00078 -0.00201 -0.01021 -0.01242 1.84884 A32 1.92684 0.00020 0.00348 0.00864 0.01213 1.93897 A33 1.88843 0.00060 -0.00616 -0.01402 -0.02058 1.86786 A34 1.84901 0.00085 0.00313 0.03070 0.03384 1.88286 D1 -0.16291 -0.00019 -0.00250 -0.01727 -0.01941 -0.18232 D2 -2.75067 0.00083 0.00275 0.01038 0.01496 -2.73570 D3 2.75169 -0.00069 0.00075 -0.02971 -0.02915 2.72254 D4 0.16394 0.00033 0.00600 -0.00205 0.00522 0.16916 D5 -0.07430 -0.00033 -0.09170 -0.00051 -0.09329 -0.16759 D6 2.03699 -0.00096 -0.09845 -0.00702 -0.10639 1.93060 D7 -2.26641 -0.00069 -0.10308 -0.00729 -0.11018 -2.37659 D8 1.04000 0.00189 -0.09930 0.02247 -0.07911 0.96089 D9 -3.13190 0.00126 -0.10606 0.01595 -0.09221 3.05908 D10 -1.15211 0.00152 -0.11068 0.01569 -0.09600 -1.24811 D11 -2.98754 0.00000 -0.09512 0.00344 -0.09235 -3.07988 D12 -0.87625 -0.00063 -0.10188 -0.00307 -0.10544 -0.98169 D13 1.10354 -0.00036 -0.10650 -0.00334 -0.10923 0.99430 D14 0.36881 0.00068 0.01486 0.04569 0.06124 0.43006 D15 2.56155 0.00034 0.02057 0.04671 0.06786 2.62941 D16 -1.70826 0.00089 0.02350 0.07709 0.10106 -1.60720 D17 -3.03785 0.00069 0.01780 0.04070 0.05785 -2.98000 D18 -0.84511 0.00035 0.02351 0.04172 0.06446 -0.78065 D19 1.16826 0.00090 0.02645 0.07210 0.09766 1.26592 D20 -0.79600 -0.00098 0.01655 0.01495 0.03180 -0.76420 D21 1.39674 -0.00132 0.02226 0.01596 0.03841 1.43515 D22 -2.87307 -0.00077 0.02520 0.04634 0.07161 -2.80146 D23 0.32994 0.00083 0.09552 0.02922 0.12579 0.45573 D24 -1.73810 0.00058 0.10044 -0.00111 0.10038 -1.63773 D25 2.51265 0.00036 0.09539 -0.01548 0.07915 2.59180 D26 -1.17330 -0.00111 0.09549 0.01899 0.11717 -1.05613 D27 3.04184 -0.00136 0.10041 -0.01133 0.09176 3.13360 D28 1.00941 -0.00158 0.09536 -0.02570 0.07053 1.07994 D29 2.89335 0.00079 0.09099 0.03938 0.13104 3.02439 D30 0.82531 0.00054 0.09591 0.00905 0.10562 0.93093 D31 -1.20713 0.00032 0.09086 -0.00532 0.08439 -1.12273 D32 -0.36946 0.00039 -0.14994 -0.01818 -0.16492 -0.53438 D33 -2.46042 0.00029 -0.15706 -0.03818 -0.19298 -2.65341 D34 1.74857 -0.00054 -0.16052 -0.04093 -0.20104 1.54753 D35 1.64434 -0.00002 -0.15883 0.00833 -0.14957 1.49477 D36 -0.44663 -0.00012 -0.16596 -0.01167 -0.17762 -0.62425 D37 -2.52082 -0.00095 -0.16942 -0.01442 -0.18568 -2.70650 D38 -2.52152 -0.00025 -0.15128 -0.00394 -0.15247 -2.67399 D39 1.67070 -0.00035 -0.15841 -0.02394 -0.18053 1.49017 D40 -0.40349 -0.00118 -0.16187 -0.02669 -0.18858 -0.59207 D41 0.27686 -0.00024 0.14986 0.01004 0.15683 0.43370 D42 -1.77077 0.00101 0.16217 0.03239 0.19358 -1.57719 D43 2.43259 0.00031 0.16234 0.02844 0.18790 2.62049 D44 2.35995 0.00003 0.15399 0.03423 0.18607 2.54602 D45 0.31231 0.00129 0.16631 0.05657 0.22282 0.53514 D46 -1.76751 0.00059 0.16647 0.05263 0.21714 -1.55037 D47 -1.84995 0.00073 0.15949 0.03793 0.19727 -1.65268 D48 2.38560 0.00198 0.17181 0.06028 0.23401 2.61962 D49 0.30578 0.00128 0.17197 0.05633 0.22833 0.53411 Item Value Threshold Converged? Maximum Force 0.014454 0.000450 NO RMS Force 0.001882 0.000300 NO Maximum Displacement 0.413534 0.001800 NO RMS Displacement 0.095939 0.001200 NO Predicted change in Energy=-3.641049D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073185 -0.441396 0.225409 2 6 0 0.059033 -0.135066 1.639577 3 6 0 1.461057 -0.310595 2.167308 4 6 0 2.367794 -0.073070 0.935181 5 6 0 1.481557 -0.564375 -0.233539 6 1 0 1.624197 -1.640341 -0.461970 7 1 0 1.660289 -0.055361 -1.192100 8 1 0 3.316912 -0.615717 1.006787 9 1 0 2.626824 0.986247 0.820999 10 1 0 1.538483 -1.336840 2.562890 11 1 0 1.691818 0.371106 2.995654 12 35 0 -0.211699 1.758426 0.884426 13 1 0 -0.801124 -0.355520 2.278476 14 6 0 -1.087499 -0.883823 -0.580122 15 1 0 -2.044731 -0.567969 -0.152403 16 1 0 -1.000314 -0.570225 -1.624705 17 1 0 -1.070701 -1.991906 -0.554911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447034 0.000000 3 C 2.390454 1.508305 0.000000 4 C 2.429952 2.414621 1.548136 0.000000 5 C 1.486361 2.390908 2.414310 1.546837 0.000000 6 H 2.077401 3.021934 2.950922 2.227399 1.109157 7 H 2.162696 3.254039 3.374976 2.241920 1.099945 8 H 3.341063 3.353391 2.210002 1.095636 2.215756 9 H 2.985626 2.919069 2.203034 1.096488 2.197297 10 H 2.900471 2.117910 1.102569 2.221329 2.901716 11 H 3.309742 2.182004 1.097326 2.213546 3.368534 12 Br 2.314018 2.056419 2.953769 3.163975 3.084212 13 H 2.233132 1.093921 2.265356 3.453441 3.400658 14 C 1.480476 2.608109 3.791055 3.859082 2.611937 15 H 2.155071 2.797216 4.211633 4.571448 3.527223 16 H 2.142877 3.459352 4.528258 4.259617 2.845182 17 H 2.078812 3.088678 4.080084 4.210173 2.941963 6 7 8 9 10 6 H 0.000000 7 H 1.745438 0.000000 8 H 2.464221 2.809538 0.000000 9 H 3.090345 2.464083 1.754145 0.000000 10 H 3.041255 3.969505 2.470685 3.100871 0.000000 11 H 4.000707 4.209532 2.751426 2.445764 1.768580 12 Br 4.090833 3.332586 4.254718 2.942363 3.932054 13 H 3.878529 4.265390 4.317768 3.959218 2.552967 14 C 2.817725 2.934486 4.689243 4.388223 4.120623 15 H 3.834951 3.882127 5.485729 5.018618 4.561075 16 H 3.063521 2.744274 5.056210 4.643297 4.956727 17 H 2.719322 3.408009 4.856331 4.943098 4.117965 11 12 13 14 15 11 H 0.000000 12 Br 3.163118 0.000000 13 H 2.693898 2.599917 0.000000 14 C 4.699534 3.145379 2.921078 0.000000 15 H 4.975331 3.138014 2.738771 1.094989 0.000000 16 H 5.429678 3.512872 3.914154 1.094120 1.805128 17 H 5.081520 4.107867 3.283065 1.108497 1.771538 16 17 16 H 0.000000 17 H 1.780615 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.614681 0.929845 0.108049 2 6 0 -0.300210 -0.097522 1.077344 3 6 0 -1.282102 -1.227406 0.892323 4 6 0 -1.715222 -1.120998 -0.590178 5 6 0 -1.605187 0.397444 -0.863915 6 1 0 -2.547140 0.944219 -0.654177 7 1 0 -1.361725 0.661138 -1.903661 8 1 0 -2.725231 -1.511399 -0.757172 9 1 0 -1.051167 -1.693820 -1.248351 10 1 0 -2.115690 -1.058144 1.593850 11 1 0 -0.852562 -2.207682 1.134559 12 35 0 1.315893 -0.313950 -0.175745 13 1 0 0.089849 0.135223 2.072506 14 6 0 -0.279389 2.367140 0.224558 15 1 0 0.581177 2.549603 0.876582 16 1 0 -0.136281 2.831710 -0.755642 17 1 0 -1.156727 2.846377 0.703489 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3946594 1.6491925 1.2457187 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 291 primitive gaussians, 140 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 532.5118716057 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 140 RedAO= T EigKep= 7.36D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/533547/Gau-29408.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999514 0.014032 0.008932 -0.026370 Ang= 3.57 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2806.08681362 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0065 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 -0.005388066 0.000909657 -0.014200175 2 6 -0.001087086 -0.001141193 0.018411074 3 6 0.008157098 0.011044291 0.007127135 4 6 0.001445793 -0.009395424 0.000930785 5 6 0.009851930 0.003018668 -0.009854139 6 1 0.000230020 0.002158649 0.003507636 7 1 -0.001028521 -0.001547024 0.001982644 8 1 -0.003030281 -0.000484658 -0.000622005 9 1 -0.003885366 -0.001554805 0.000153962 10 1 -0.000300276 0.001151366 -0.002507398 11 1 -0.001877931 -0.002893999 -0.000213239 12 35 -0.002100653 -0.002662010 -0.000089060 13 1 0.001493557 0.001285856 -0.004630137 14 6 -0.003392373 -0.002401788 0.003171201 15 1 0.001476151 0.000352659 -0.001914605 16 1 -0.000901077 -0.001129799 0.000551094 17 1 0.000337081 0.003289554 -0.001804773 ------------------------------------------------------------------- Cartesian Forces: Max 0.018411074 RMS 0.004980116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014714792 RMS 0.002393041 Search for a local minimum. Step number 13 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -4.22D-04 DEPred=-3.64D-03 R= 1.16D-01 Trust test= 1.16D-01 RLast= 9.61D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00386 0.01064 0.01445 0.02259 Eigenvalues --- 0.03184 0.03637 0.04602 0.05050 0.05327 Eigenvalues --- 0.05425 0.05878 0.06196 0.06490 0.06773 Eigenvalues --- 0.07083 0.07672 0.07938 0.08908 0.10581 Eigenvalues --- 0.10981 0.12690 0.15822 0.16074 0.16579 Eigenvalues --- 0.18411 0.19793 0.21923 0.22129 0.27212 Eigenvalues --- 0.28462 0.28966 0.29798 0.30698 0.31854 Eigenvalues --- 0.31960 0.31983 0.32071 0.32102 0.32168 Eigenvalues --- 0.32239 0.32265 0.32368 0.36125 0.36383 RFO step: Lambda=-1.21382866D-03 EMin= 8.84334230D-04 Quartic linear search produced a step of -0.43812. Iteration 1 RMS(Cart)= 0.02312896 RMS(Int)= 0.00072236 Iteration 2 RMS(Cart)= 0.00038729 RMS(Int)= 0.00062926 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00062926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73450 0.01471 0.04616 0.02436 0.07032 2.80482 R2 2.80881 0.00671 0.01322 0.00885 0.02181 2.83063 R3 4.37286 -0.00172 0.00750 -0.01177 -0.00471 4.36815 R4 2.79769 0.00191 0.00196 0.00146 0.00342 2.80112 R5 2.85028 0.00292 0.00392 0.00291 0.00662 2.85690 R6 3.88607 -0.00016 -0.00182 -0.00295 -0.00463 3.88143 R7 2.06721 -0.00414 -0.00823 -0.00552 -0.01375 2.05346 R8 2.92555 -0.00057 -0.00249 -0.00447 -0.00633 2.91923 R9 2.08355 -0.00199 -0.00274 -0.00229 -0.00503 2.07852 R10 2.07365 -0.00235 -0.00597 -0.00318 -0.00915 2.06449 R11 2.92310 -0.00021 -0.00371 -0.00289 -0.00610 2.91699 R12 2.07045 -0.00243 -0.00399 -0.00358 -0.00757 2.06288 R13 2.07206 -0.00244 -0.00385 -0.00330 -0.00715 2.06491 R14 2.09600 -0.00279 -0.00653 -0.00298 -0.00951 2.08649 R15 2.07860 -0.00261 -0.00483 -0.00384 -0.00868 2.06992 R16 2.06923 -0.00194 -0.00422 -0.00280 -0.00702 2.06221 R17 2.06759 -0.00092 -0.00079 -0.00111 -0.00190 2.06569 R18 2.09476 -0.00332 -0.00562 -0.00524 -0.01087 2.08389 A1 1.90556 -0.00334 -0.00651 -0.01150 -0.01721 1.88835 A2 2.19856 0.00124 -0.00826 -0.00114 -0.00970 2.18886 A3 1.85797 0.00187 0.00393 0.01096 0.01469 1.87266 A4 2.15331 0.00211 0.01523 0.00928 0.02401 2.17733 A5 1.92041 -0.00231 -0.00840 -0.00444 -0.01283 1.90758 A6 1.88411 0.00128 0.00661 -0.00098 0.00670 1.89081 A7 2.13626 -0.00200 -0.02353 -0.00770 -0.03165 2.10462 A8 1.93694 0.00343 0.00005 -0.00415 -0.00448 1.93245 A9 2.09798 0.00167 0.02102 0.01439 0.03493 2.13291 A10 1.87184 -0.00216 -0.00908 -0.00192 -0.01087 1.86096 A11 1.82152 -0.00173 0.00493 -0.01229 -0.00521 1.81631 A12 1.87457 -0.00028 -0.00387 -0.01746 -0.02206 1.85251 A13 1.96850 0.00051 -0.00650 0.01331 0.00555 1.97404 A14 1.96841 -0.00169 -0.01025 -0.01325 -0.02498 1.94343 A15 1.96309 0.00327 0.01702 0.02183 0.03852 2.00161 A16 1.86777 -0.00026 -0.00270 0.00579 0.00376 1.87153 A17 1.78957 0.00690 0.03047 -0.00359 0.02884 1.81841 A18 1.95991 -0.00158 -0.01847 0.01504 -0.00492 1.95499 A19 1.94923 -0.00307 0.00060 -0.01890 -0.01775 1.93148 A20 1.96968 -0.00213 -0.01743 0.01028 -0.00847 1.96120 A21 1.94284 -0.00313 -0.00265 -0.01838 -0.02063 1.92221 A22 1.85527 0.00271 0.00669 0.01388 0.02096 1.87623 A23 1.85803 -0.00110 0.00347 -0.00901 -0.00365 1.85438 A24 1.83974 0.00030 0.01249 -0.02027 -0.00800 1.83174 A25 1.96575 0.00032 -0.01170 0.01588 0.00281 1.96855 A26 1.97147 -0.00163 -0.00219 -0.01694 -0.02015 1.95132 A27 2.00243 0.00147 -0.00168 0.01641 0.01481 2.01724 A28 1.82197 0.00056 0.00031 0.01103 0.01166 1.83363 A29 1.96777 0.00058 0.00534 0.00112 0.00647 1.97423 A30 1.95125 0.00103 -0.00000 0.00265 0.00264 1.95389 A31 1.84884 0.00080 0.00544 0.00245 0.00791 1.85675 A32 1.93897 -0.00122 -0.00531 -0.00592 -0.01124 1.92773 A33 1.86786 0.00026 0.00902 0.00506 0.01410 1.88196 A34 1.88286 -0.00149 -0.01483 -0.00510 -0.01993 1.86293 D1 -0.18232 0.00125 0.00851 0.02568 0.03400 -0.14832 D2 -2.73570 -0.00102 -0.00656 0.01120 0.00418 -2.73152 D3 2.72254 0.00148 0.01277 0.01158 0.02476 2.74730 D4 0.16916 -0.00078 -0.00229 -0.00289 -0.00505 0.16410 D5 -0.16759 0.00130 0.04087 -0.06319 -0.02142 -0.18901 D6 1.93060 -0.00097 0.04661 -0.09732 -0.05017 1.88044 D7 -2.37659 0.00002 0.04827 -0.08824 -0.03960 -2.41619 D8 0.96089 0.00074 0.03466 -0.06143 -0.02610 0.93479 D9 3.05908 -0.00152 0.04040 -0.09556 -0.05485 3.00423 D10 -1.24811 -0.00054 0.04206 -0.08649 -0.04428 -1.29239 D11 -3.07988 0.00119 0.04046 -0.04793 -0.00677 -3.08666 D12 -0.98169 -0.00108 0.04620 -0.08206 -0.03552 -1.01721 D13 0.99430 -0.00009 0.04786 -0.07299 -0.02496 0.96935 D14 0.43006 0.00001 -0.02683 0.02822 0.00121 0.43127 D15 2.62941 -0.00033 -0.02973 0.02327 -0.00663 2.62278 D16 -1.60720 -0.00110 -0.04428 0.02001 -0.02443 -1.63163 D17 -2.98000 -0.00042 -0.02534 0.00937 -0.01572 -2.99572 D18 -0.78065 -0.00076 -0.02824 0.00442 -0.02356 -0.80421 D19 1.26592 -0.00153 -0.04279 0.00116 -0.04136 1.22457 D20 -0.76420 0.00191 -0.01393 0.03008 0.01606 -0.74815 D21 1.43515 0.00156 -0.01683 0.02514 0.00822 1.44337 D22 -2.80146 0.00079 -0.03137 0.02188 -0.00958 -2.81104 D23 0.45573 -0.00358 -0.05511 0.02186 -0.03394 0.42179 D24 -1.63773 -0.00062 -0.04398 0.05169 0.00706 -1.63066 D25 2.59180 -0.00042 -0.03468 0.04809 0.01335 2.60514 D26 -1.05613 -0.00106 -0.05134 0.03330 -0.01892 -1.07505 D27 3.13360 0.00190 -0.04020 0.06312 0.02208 -3.12750 D28 1.07994 0.00210 -0.03090 0.05952 0.02837 1.10830 D29 3.02439 -0.00284 -0.05741 0.02731 -0.03031 2.99407 D30 0.93093 0.00012 -0.04627 0.05713 0.01069 0.94162 D31 -1.12273 0.00033 -0.03697 0.05353 0.01697 -1.10576 D32 -0.53438 0.00217 0.07226 -0.06040 0.01103 -0.52335 D33 -2.65341 0.00128 0.08455 -0.07816 0.00583 -2.64758 D34 1.54753 0.00103 0.08808 -0.09315 -0.00533 1.54221 D35 1.49477 -0.00002 0.06553 -0.09503 -0.02962 1.46515 D36 -0.62425 -0.00091 0.07782 -0.11280 -0.03481 -0.65907 D37 -2.70650 -0.00116 0.08135 -0.12779 -0.04597 -2.75247 D38 -2.67399 0.00082 0.06680 -0.08103 -0.01501 -2.68899 D39 1.49017 -0.00008 0.07909 -0.09880 -0.02021 1.46997 D40 -0.59207 -0.00033 0.08262 -0.11379 -0.03136 -0.62344 D41 0.43370 -0.00151 -0.06871 0.07637 0.00885 0.44255 D42 -1.57719 -0.00034 -0.08481 0.11521 0.03086 -1.54633 D43 2.62049 -0.00094 -0.08232 0.10130 0.01997 2.64046 D44 2.54602 -0.00019 -0.08152 0.09746 0.01663 2.56265 D45 0.53514 0.00098 -0.09762 0.13630 0.03863 0.57377 D46 -1.55037 0.00038 -0.09513 0.12239 0.02775 -1.52262 D47 -1.65268 -0.00037 -0.08643 0.10939 0.02333 -1.62935 D48 2.61962 0.00079 -0.10253 0.14823 0.04534 2.66496 D49 0.53411 0.00020 -0.10004 0.13432 0.03445 0.56856 Item Value Threshold Converged? Maximum Force 0.014715 0.000450 NO RMS Force 0.002393 0.000300 NO Maximum Displacement 0.078996 0.001800 NO RMS Displacement 0.023044 0.001200 NO Predicted change in Energy=-1.682127D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074396 -0.442541 0.206271 2 6 0 0.068650 -0.141442 1.659647 3 6 0 1.479595 -0.290393 2.181771 4 6 0 2.366068 -0.072723 0.935514 5 6 0 1.498649 -0.575365 -0.238222 6 1 0 1.640755 -1.655085 -0.420167 7 1 0 1.687802 -0.096521 -1.205037 8 1 0 3.314797 -0.607564 1.009772 9 1 0 2.595914 0.987680 0.806213 10 1 0 1.560133 -1.321798 2.555283 11 1 0 1.699129 0.375317 3.019717 12 35 0 -0.228999 1.742368 0.897122 13 1 0 -0.801504 -0.371456 2.268516 14 6 0 -1.101761 -0.873476 -0.586270 15 1 0 -2.051114 -0.558502 -0.149926 16 1 0 -1.033771 -0.548885 -1.627866 17 1 0 -1.083661 -1.976037 -0.595383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484248 0.000000 3 C 2.429060 1.511808 0.000000 4 C 2.433171 2.409817 1.544788 0.000000 5 C 1.497903 2.415593 2.436789 1.543607 0.000000 6 H 2.077539 3.014673 2.942522 2.206313 1.104125 7 H 2.171312 3.290909 3.398735 2.245567 1.095354 8 H 3.342610 3.343213 2.200487 1.091630 2.203842 9 H 2.960324 2.896607 2.184446 1.092704 2.176682 10 H 2.915195 2.102362 1.099907 2.198493 2.892164 11 H 3.350242 2.185244 1.092482 2.233707 3.399728 12 Br 2.311525 2.053967 2.949870 3.167080 3.105746 13 H 2.241676 1.086645 2.284187 3.449587 3.408229 14 C 1.482287 2.636262 3.829548 3.870772 2.640481 15 H 2.158267 2.818136 4.239646 4.574457 3.550901 16 H 2.145554 3.491286 4.571341 4.284455 2.888765 17 H 2.082152 3.127094 4.138146 4.226923 2.959353 6 7 8 9 10 6 H 0.000000 7 H 1.745667 0.000000 8 H 2.438122 2.795292 0.000000 9 H 3.066030 2.458716 1.761543 0.000000 10 H 2.995143 3.956970 2.444909 3.076651 0.000000 11 H 3.994839 4.251035 2.759767 2.465525 1.764998 12 Br 4.095597 3.387434 4.253629 2.925398 3.916581 13 H 3.852447 4.282266 4.310930 3.940563 2.561780 14 C 2.856554 2.961114 4.703620 4.367576 4.141984 15 H 3.860754 3.912311 5.490018 4.989965 4.576230 16 H 3.136129 2.791125 5.086317 4.632536 4.982416 17 H 2.748846 3.403713 4.878080 4.928221 4.164657 11 12 13 14 15 11 H 0.000000 12 Br 3.176777 0.000000 13 H 2.715720 2.583939 0.000000 14 C 4.733668 3.131263 2.914101 0.000000 15 H 4.998297 3.116154 2.728621 1.091272 0.000000 16 H 5.470184 3.503292 3.907329 1.093117 1.794264 17 H 5.132419 4.096895 3.294876 1.102746 1.773077 16 17 16 H 0.000000 17 H 1.762178 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588414 0.954715 0.105193 2 6 0 -0.296463 -0.121789 1.084426 3 6 0 -1.297732 -1.235748 0.879191 4 6 0 -1.751968 -1.066792 -0.587607 5 6 0 -1.624611 0.448853 -0.850899 6 1 0 -2.548458 0.990731 -0.582629 7 1 0 -1.419162 0.732980 -1.888619 8 1 0 -2.768477 -1.431955 -0.745788 9 1 0 -1.094796 -1.622108 -1.261217 10 1 0 -2.122793 -1.038111 1.579197 11 1 0 -0.896821 -2.222613 1.121851 12 35 0 1.304176 -0.340516 -0.183995 13 1 0 0.112326 0.116552 2.062630 14 6 0 -0.192245 2.375961 0.247611 15 1 0 0.677086 2.515854 0.892258 16 1 0 -0.029660 2.853944 -0.721926 17 1 0 -1.046796 2.891581 0.716577 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3796471 1.6502546 1.2403687 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 291 primitive gaussians, 140 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 531.6887239779 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 140 RedAO= T EigKep= 7.36D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/533547/Gau-29408.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 -0.006213 -0.003911 0.012790 Ang= -1.69 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2806.08825294 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0065 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 0.000513611 0.003777951 0.007896443 2 6 0.000642210 -0.002037307 -0.006754411 3 6 -0.001060802 0.001286327 -0.000411710 4 6 0.001943392 -0.003131876 0.000884331 5 6 -0.000602798 0.002416655 -0.002803499 6 1 -0.000427712 -0.000834004 0.001521454 7 1 0.000354411 0.000183808 0.000446470 8 1 -0.000014227 -0.000072045 -0.000403379 9 1 -0.000288237 0.000464991 0.000009558 10 1 0.000132407 -0.000385938 0.000148391 11 1 0.000225748 0.000158646 -0.000108431 12 35 -0.001387633 -0.002131315 -0.001206091 13 1 -0.000406915 -0.000073546 0.000478950 14 6 0.000355410 -0.000246569 0.000499669 15 1 -0.000176095 0.000368292 0.000079454 16 1 0.000009055 0.000387867 -0.000221933 17 1 0.000188173 -0.000131937 -0.000055267 ------------------------------------------------------------------- Cartesian Forces: Max 0.007896443 RMS 0.001836130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005535603 RMS 0.000821396 Search for a local minimum. Step number 14 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 DE= -1.44D-03 DEPred=-1.68D-03 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 5.0454D+00 6.8520D-01 Trust test= 8.56D-01 RLast= 2.28D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00096 0.00387 0.01036 0.01440 0.02198 Eigenvalues --- 0.03244 0.03574 0.04253 0.04998 0.05308 Eigenvalues --- 0.05414 0.05634 0.06076 0.06513 0.06968 Eigenvalues --- 0.07084 0.07529 0.08003 0.08919 0.10880 Eigenvalues --- 0.11723 0.12698 0.15806 0.16076 0.16745 Eigenvalues --- 0.18828 0.19101 0.21814 0.23731 0.27256 Eigenvalues --- 0.28492 0.28949 0.29630 0.30746 0.31816 Eigenvalues --- 0.31965 0.31984 0.32070 0.32100 0.32153 Eigenvalues --- 0.32248 0.32264 0.32511 0.36135 0.40102 RFO step: Lambda=-7.94544270D-04 EMin= 9.56345610D-04 Quartic linear search produced a step of -0.10231. Iteration 1 RMS(Cart)= 0.05009161 RMS(Int)= 0.00140566 Iteration 2 RMS(Cart)= 0.00178475 RMS(Int)= 0.00039835 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00039835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80482 -0.00554 -0.00719 -0.01606 -0.02287 2.78195 R2 2.83063 0.00039 -0.00223 0.00562 0.00359 2.83422 R3 4.36815 -0.00249 0.00048 -0.03478 -0.03417 4.33398 R4 2.80112 -0.00057 -0.00035 0.00101 0.00066 2.80177 R5 2.85690 0.00039 -0.00068 0.00313 0.00249 2.85939 R6 3.88143 -0.00001 0.00047 0.00540 0.00570 3.88713 R7 2.05346 0.00061 0.00141 0.00222 0.00362 2.05709 R8 2.91923 -0.00027 0.00065 0.00490 0.00520 2.92443 R9 2.07852 0.00042 0.00051 0.00029 0.00080 2.07933 R10 2.06449 0.00006 0.00094 0.00070 0.00164 2.06613 R11 2.91699 -0.00057 0.00062 0.00408 0.00448 2.92147 R12 2.06288 -0.00000 0.00077 0.00013 0.00091 2.06379 R13 2.06491 0.00039 0.00073 0.00078 0.00151 2.06642 R14 2.08649 0.00051 0.00097 -0.00021 0.00076 2.08726 R15 2.06992 -0.00025 0.00089 -0.00068 0.00021 2.07013 R16 2.06221 0.00029 0.00072 0.00132 0.00204 2.06424 R17 2.06569 0.00033 0.00019 0.00163 0.00182 2.06752 R18 2.08389 0.00014 0.00111 -0.00019 0.00092 2.08481 A1 1.88835 0.00066 0.00176 0.00822 0.00915 1.89750 A2 2.18886 -0.00011 0.00099 -0.00232 -0.00095 2.18791 A3 1.87266 0.00170 -0.00150 0.01711 0.01537 1.88804 A4 2.17733 -0.00063 -0.00246 -0.00954 -0.01163 2.16570 A5 1.90758 -0.00169 0.00131 -0.00911 -0.00780 1.89978 A6 1.89081 0.00006 -0.00069 0.01212 0.01057 1.90138 A7 2.10462 0.00022 0.00324 -0.00008 0.00373 2.10834 A8 1.93245 0.00162 0.00046 0.01152 0.01206 1.94451 A9 2.13291 -0.00041 -0.00357 -0.00647 -0.00974 2.12317 A10 1.86096 -0.00121 0.00111 -0.00650 -0.00546 1.85550 A11 1.81631 0.00075 0.00053 0.01565 0.01465 1.83096 A12 1.85251 -0.00049 0.00226 -0.00270 0.00005 1.85257 A13 1.97404 0.00016 -0.00057 -0.00287 -0.00286 1.97119 A14 1.94343 -0.00043 0.00256 -0.00637 -0.00363 1.93980 A15 2.00161 -0.00021 -0.00394 -0.00185 -0.00513 1.99647 A16 1.87153 0.00018 -0.00038 -0.00199 -0.00270 1.86884 A17 1.81841 -0.00152 -0.00295 0.01767 0.01265 1.83106 A18 1.95499 0.00072 0.00050 0.00078 0.00191 1.95690 A19 1.93148 0.00029 0.00182 -0.00794 -0.00553 1.92595 A20 1.96120 0.00057 0.00087 -0.00668 -0.00521 1.95599 A21 1.92221 0.00009 0.00211 -0.00681 -0.00411 1.91810 A22 1.87623 -0.00015 -0.00214 0.00262 0.00011 1.87633 A23 1.85438 0.00040 0.00037 0.00970 0.00872 1.86310 A24 1.83174 -0.00065 0.00082 -0.00872 -0.00744 1.82430 A25 1.96855 0.00029 -0.00029 0.00186 0.00204 1.97060 A26 1.95132 -0.00082 0.00206 -0.01490 -0.01262 1.93870 A27 2.01724 0.00000 -0.00152 -0.00061 -0.00162 2.01563 A28 1.83363 0.00066 -0.00119 0.01095 0.00952 1.84315 A29 1.97423 -0.00015 -0.00066 -0.00165 -0.00231 1.97192 A30 1.95389 -0.00019 -0.00027 -0.00278 -0.00306 1.95083 A31 1.85675 -0.00005 -0.00081 0.00324 0.00244 1.85919 A32 1.92773 0.00002 0.00115 -0.00308 -0.00195 1.92579 A33 1.88196 0.00025 -0.00144 0.00457 0.00315 1.88510 A34 1.86293 0.00016 0.00204 0.00044 0.00248 1.86541 D1 -0.14832 0.00018 -0.00348 0.01127 0.00792 -0.14040 D2 -2.73152 0.00054 -0.00043 0.00409 0.00359 -2.72793 D3 2.74730 -0.00025 -0.00253 -0.00523 -0.00769 2.73961 D4 0.16410 0.00011 0.00052 -0.01242 -0.01202 0.15209 D5 -0.18901 0.00008 0.00219 0.05391 0.05628 -0.13272 D6 1.88044 -0.00098 0.00513 0.03726 0.04235 1.92279 D7 -2.41619 -0.00043 0.00405 0.04609 0.05029 -2.36590 D8 0.93479 0.00169 0.00267 0.07277 0.07566 1.01044 D9 3.00423 0.00063 0.00561 0.05612 0.06172 3.06595 D10 -1.29239 0.00118 0.00453 0.06495 0.06966 -1.22273 D11 -3.08666 0.00041 0.00069 0.06904 0.06983 -3.01683 D12 -1.01721 -0.00065 0.00363 0.05238 0.05590 -0.96132 D13 0.96935 -0.00010 0.00255 0.06121 0.06384 1.03319 D14 0.43127 0.00029 -0.00012 0.01147 0.01134 0.44261 D15 2.62278 0.00004 0.00068 0.00373 0.00441 2.62720 D16 -1.63163 0.00010 0.00250 0.00472 0.00722 -1.62441 D17 -2.99572 -0.00002 0.00161 -0.00508 -0.00348 -2.99921 D18 -0.80421 -0.00027 0.00241 -0.01282 -0.01041 -0.81461 D19 1.22457 -0.00021 0.00423 -0.01184 -0.00760 1.21697 D20 -0.74815 0.00006 -0.00164 0.00167 0.00002 -0.74813 D21 1.44337 -0.00019 -0.00084 -0.00607 -0.00691 1.43646 D22 -2.81104 -0.00013 0.00098 -0.00508 -0.00410 -2.81514 D23 0.42179 -0.00019 0.00347 -0.07139 -0.06829 0.35351 D24 -1.63066 0.00017 -0.00072 -0.07020 -0.07097 -1.70163 D25 2.60514 0.00017 -0.00137 -0.06451 -0.06618 2.53897 D26 -1.07505 -0.00079 0.00194 -0.06507 -0.06325 -1.13830 D27 -3.12750 -0.00044 -0.00226 -0.06387 -0.06594 3.08974 D28 1.10830 -0.00043 -0.00290 -0.05819 -0.06114 1.04716 D29 2.99407 -0.00031 0.00310 -0.06145 -0.05864 2.93543 D30 0.94162 0.00004 -0.00109 -0.06026 -0.06132 0.88029 D31 -1.10576 0.00004 -0.00174 -0.05457 -0.05653 -1.16229 D32 -0.52335 0.00081 -0.00113 0.10291 0.10185 -0.42150 D33 -2.64758 0.00069 -0.00060 0.09941 0.09905 -2.54852 D34 1.54221 0.00020 0.00054 0.10100 0.10142 1.64363 D35 1.46515 0.00045 0.00303 0.10535 0.10819 1.57334 D36 -0.65907 0.00033 0.00356 0.10185 0.10539 -0.55368 D37 -2.75247 -0.00016 0.00470 0.10344 0.10775 -2.64472 D38 -2.68899 0.00020 0.00154 0.09632 0.09800 -2.59099 D39 1.46997 0.00008 0.00207 0.09282 0.09520 1.56517 D40 -0.62344 -0.00041 0.00321 0.09440 0.09757 -0.52587 D41 0.44255 -0.00072 -0.00091 -0.09733 -0.09824 0.34431 D42 -1.54633 0.00023 -0.00316 -0.08509 -0.08805 -1.63438 D43 2.64046 -0.00001 -0.00204 -0.08753 -0.08965 2.55081 D44 2.56265 -0.00050 -0.00170 -0.08879 -0.09072 2.47193 D45 0.57377 0.00045 -0.00395 -0.07655 -0.08053 0.49324 D46 -1.52262 0.00021 -0.00284 -0.07899 -0.08213 -1.60476 D47 -1.62935 -0.00025 -0.00239 -0.09453 -0.09676 -1.72612 D48 2.66496 0.00070 -0.00464 -0.08229 -0.08658 2.57838 D49 0.56856 0.00046 -0.00352 -0.08473 -0.08818 0.48038 Item Value Threshold Converged? Maximum Force 0.005536 0.000450 NO RMS Force 0.000821 0.000300 NO Maximum Displacement 0.226514 0.001800 NO RMS Displacement 0.050034 0.001200 NO Predicted change in Energy=-5.078452D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070855 -0.428857 0.209609 2 6 0 0.063767 -0.145005 1.654110 3 6 0 1.475690 -0.264108 2.184990 4 6 0 2.382863 -0.117270 0.939857 5 6 0 1.493503 -0.538994 -0.252297 6 1 0 1.626223 -1.609975 -0.487608 7 1 0 1.679528 -0.005788 -1.190981 8 1 0 3.285551 -0.727431 1.014420 9 1 0 2.697951 0.922913 0.819488 10 1 0 1.555808 -1.272612 2.617694 11 1 0 1.690917 0.447320 2.986836 12 35 0 -0.295388 1.730594 0.889704 13 1 0 -0.800033 -0.395863 2.267209 14 6 0 -1.097115 -0.886839 -0.580522 15 1 0 -2.052232 -0.593341 -0.139120 16 1 0 -1.039978 -0.552090 -1.620567 17 1 0 -1.052834 -1.989078 -0.595866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472144 0.000000 3 C 2.429576 1.513125 0.000000 4 C 2.444531 2.426754 1.547541 0.000000 5 C 1.499805 2.415318 2.452804 1.545976 0.000000 6 H 2.073722 3.028921 2.996131 2.199620 1.104530 7 H 2.174504 3.274845 3.391970 2.246682 1.095464 8 H 3.327332 3.335913 2.204654 1.092109 2.202616 9 H 3.016765 2.962426 2.183469 1.093503 2.176371 10 H 2.952267 2.103848 1.100332 2.198630 2.962924 11 H 3.332459 2.185092 1.093348 2.233310 3.391721 12 Br 2.293445 2.056983 2.965353 3.254250 3.107302 13 H 2.234559 1.088563 2.281016 3.459813 3.410088 14 C 1.482635 2.625175 3.828208 3.874795 2.634393 15 H 2.157815 2.809649 4.237466 4.589216 3.547957 16 H 2.144453 3.479581 4.570972 4.296590 2.879386 17 H 2.084647 3.116054 4.135470 4.203109 2.950358 6 7 8 9 10 6 H 0.000000 7 H 1.752424 0.000000 8 H 2.405897 2.822034 0.000000 9 H 3.045098 2.437551 1.762642 0.000000 10 H 3.124367 4.015738 2.420686 3.059144 0.000000 11 H 4.038368 4.202332 2.795232 2.436740 1.764281 12 Br 4.092552 3.353291 4.345177 3.101187 3.928373 13 H 3.866498 4.273108 4.286189 4.008860 2.538014 14 C 2.819242 2.976349 4.666585 4.431451 4.173177 15 H 3.832235 3.921436 5.462652 5.077617 4.591229 16 H 3.084047 2.806903 5.067949 4.701236 5.021963 17 H 2.707912 3.428323 4.796494 4.954927 4.200631 11 12 13 14 15 11 H 0.000000 12 Br 3.160722 0.000000 13 H 2.726473 2.583409 0.000000 14 C 4.720079 3.107296 2.904976 0.000000 15 H 4.986556 3.089604 2.719819 1.092349 0.000000 16 H 5.448374 3.473690 3.898305 1.094082 1.794727 17 H 5.128349 4.076346 3.286250 1.103235 1.776372 16 17 16 H 0.000000 17 H 1.764968 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.538207 0.956435 0.112063 2 6 0 -0.301055 -0.131702 1.074833 3 6 0 -1.342190 -1.209327 0.864342 4 6 0 -1.875121 -0.973383 -0.569254 5 6 0 -1.597169 0.520078 -0.856237 6 1 0 -2.474613 1.142644 -0.606255 7 1 0 -1.350448 0.762377 -1.895690 8 1 0 -2.935655 -1.218071 -0.659237 9 1 0 -1.331795 -1.597200 -1.284375 10 1 0 -2.126598 -1.027566 1.614274 11 1 0 -0.955199 -2.216325 1.042116 12 35 0 1.301831 -0.378722 -0.190441 13 1 0 0.115388 0.075731 2.058965 14 6 0 -0.089784 2.360077 0.276115 15 1 0 0.783914 2.455662 0.924762 16 1 0 0.098054 2.841470 -0.688246 17 1 0 -0.925963 2.903497 0.747948 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4032107 1.6234702 1.2292595 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 291 primitive gaussians, 140 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 530.7036095677 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 140 RedAO= T EigKep= 7.37D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/533547/Gau-29408.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999755 -0.006231 -0.003047 0.021015 Ang= -2.54 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2806.08830902 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0065 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 0.001163163 0.002639369 0.001477601 2 6 0.001103279 -0.001204539 0.000312310 3 6 -0.000660158 -0.001155855 -0.000137885 4 6 -0.000748277 0.003116150 -0.000484293 5 6 -0.000299617 -0.001446187 -0.000101234 6 1 -0.000628431 -0.000049421 -0.000082823 7 1 0.000224823 -0.000542720 0.000499387 8 1 -0.000396241 0.000427394 0.000030912 9 1 0.000057637 0.000158592 0.000088979 10 1 -0.000587044 0.000053409 0.000309626 11 1 0.000085023 -0.000545718 -0.000277473 12 35 0.000989128 -0.001707120 -0.000877702 13 1 0.000419638 0.000303939 -0.000394368 14 6 -0.000901524 -0.000411978 -0.000238456 15 1 0.000313273 -0.000112996 -0.000341855 16 1 -0.000167622 -0.000035169 0.000319543 17 1 0.000032950 0.000512852 -0.000102269 ------------------------------------------------------------------- Cartesian Forces: Max 0.003116150 RMS 0.000848488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001837787 RMS 0.000462470 Search for a local minimum. Step number 15 out of a maximum of 102 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 13 14 15 DE= -5.61D-05 DEPred=-5.08D-04 R= 1.10D-01 Trust test= 1.10D-01 RLast= 4.89D-01 DXMaxT set to 3.00D+00 ITU= 0 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00249 0.00387 0.00939 0.01425 0.02166 Eigenvalues --- 0.03240 0.03451 0.03848 0.04781 0.05207 Eigenvalues --- 0.05420 0.05584 0.06066 0.06558 0.07043 Eigenvalues --- 0.07220 0.07393 0.08149 0.09111 0.10983 Eigenvalues --- 0.11666 0.12661 0.15761 0.16053 0.16742 Eigenvalues --- 0.17604 0.19002 0.21962 0.24002 0.27251 Eigenvalues --- 0.28625 0.29030 0.29879 0.31155 0.31723 Eigenvalues --- 0.31967 0.32022 0.32077 0.32100 0.32190 Eigenvalues --- 0.32251 0.32266 0.32513 0.36030 0.40497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 RFO step: Lambda=-4.12604974D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.34807 0.65193 Iteration 1 RMS(Cart)= 0.03251495 RMS(Int)= 0.00064258 Iteration 2 RMS(Cart)= 0.00078081 RMS(Int)= 0.00013188 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00013188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78195 -0.00088 0.01491 -0.00957 0.00520 2.78715 R2 2.83422 -0.00119 -0.00234 0.00374 0.00127 2.83549 R3 4.33398 -0.00160 0.02227 -0.03594 -0.01376 4.32022 R4 2.80177 0.00078 -0.00043 0.00254 0.00211 2.80389 R5 2.85939 -0.00184 -0.00162 -0.00011 -0.00168 2.85771 R6 3.88713 -0.00032 -0.00372 0.00476 0.00117 3.88831 R7 2.05709 -0.00063 -0.00236 -0.00062 -0.00299 2.05410 R8 2.92443 0.00010 -0.00339 -0.00067 -0.00391 2.92052 R9 2.07933 0.00003 -0.00052 0.00062 0.00009 2.07942 R10 2.06613 -0.00054 -0.00107 -0.00137 -0.00244 2.06369 R11 2.92147 0.00022 -0.00292 -0.00036 -0.00325 2.91822 R12 2.06379 -0.00056 -0.00059 -0.00166 -0.00225 2.06153 R13 2.06642 0.00016 -0.00098 0.00082 -0.00016 2.06626 R14 2.08726 -0.00001 -0.00050 0.00056 0.00006 2.08732 R15 2.07013 -0.00065 -0.00014 -0.00292 -0.00306 2.06707 R16 2.06424 -0.00044 -0.00133 -0.00028 -0.00160 2.06264 R17 2.06752 -0.00032 -0.00119 -0.00006 -0.00125 2.06627 R18 2.08481 -0.00051 -0.00060 -0.00167 -0.00227 2.08254 A1 1.89750 0.00019 -0.00597 0.00036 -0.00541 1.89209 A2 2.18791 -0.00052 0.00062 -0.00123 -0.00068 2.18723 A3 1.88804 -0.00063 -0.01002 0.01445 0.00453 1.89257 A4 2.16570 0.00031 0.00758 -0.00424 0.00322 2.16892 A5 1.89978 0.00015 0.00508 -0.00584 -0.00076 1.89902 A6 1.90138 0.00067 -0.00689 0.00460 -0.00197 1.89941 A7 2.10834 -0.00042 -0.00243 0.00072 -0.00193 2.10641 A8 1.94451 -0.00071 -0.00786 0.00521 -0.00269 1.94182 A9 2.12317 -0.00002 0.00635 0.00108 0.00734 2.13050 A10 1.85550 0.00060 0.00356 -0.00326 0.00031 1.85581 A11 1.83096 -0.00063 -0.00955 0.00117 -0.00779 1.82317 A12 1.85257 0.00001 -0.00003 -0.00435 -0.00457 1.84800 A13 1.97119 0.00022 0.00186 0.00266 0.00434 1.97552 A14 1.93980 0.00080 0.00237 -0.00125 0.00105 1.94085 A15 1.99647 -0.00012 0.00335 0.00159 0.00469 2.00117 A16 1.86884 -0.00023 0.00176 -0.00031 0.00156 1.87039 A17 1.83106 0.00008 -0.00825 0.00093 -0.00667 1.82439 A18 1.95690 -0.00043 -0.00125 0.00441 0.00297 1.95987 A19 1.92595 0.00032 0.00360 -0.00527 -0.00189 1.92406 A20 1.95599 -0.00021 0.00340 -0.00034 0.00289 1.95888 A21 1.91810 0.00030 0.00268 -0.00438 -0.00192 1.91619 A22 1.87633 -0.00003 -0.00007 0.00417 0.00423 1.88056 A23 1.86310 -0.00064 -0.00568 -0.00094 -0.00635 1.85675 A24 1.82430 0.00005 0.00485 -0.01342 -0.00871 1.81558 A25 1.97060 0.00026 -0.00133 0.01016 0.00875 1.97935 A26 1.93870 0.00077 0.00823 -0.01132 -0.00320 1.93550 A27 2.01563 -0.00018 0.00105 0.00275 0.00370 2.01933 A28 1.84315 -0.00018 -0.00620 0.01062 0.00449 1.84764 A29 1.97192 0.00019 0.00151 0.00009 0.00160 1.97352 A30 1.95083 0.00007 0.00200 -0.00172 0.00029 1.95111 A31 1.85919 0.00000 -0.00159 0.00220 0.00061 1.85979 A32 1.92579 -0.00020 0.00127 -0.00352 -0.00225 1.92354 A33 1.88510 -0.00002 -0.00205 0.00283 0.00078 1.88588 A34 1.86541 -0.00005 -0.00162 0.00059 -0.00103 1.86438 D1 -0.14040 0.00020 -0.00516 0.01873 0.01350 -0.12690 D2 -2.72793 -0.00021 -0.00234 0.00764 0.00531 -2.72262 D3 2.73961 0.00019 0.00501 -0.00229 0.00274 2.74235 D4 0.15209 -0.00022 0.00783 -0.01338 -0.00545 0.14664 D5 -0.13272 -0.00072 -0.03669 -0.01055 -0.04729 -0.18001 D6 1.92279 -0.00011 -0.02761 -0.03025 -0.05779 1.86500 D7 -2.36590 -0.00017 -0.03279 -0.02063 -0.05342 -2.41931 D8 1.01044 -0.00039 -0.04932 0.00631 -0.04317 0.96727 D9 3.06595 0.00022 -0.04024 -0.01339 -0.05367 3.01228 D10 -1.22273 0.00016 -0.04542 -0.00377 -0.04930 -1.27203 D11 -3.01683 -0.00056 -0.04552 0.00960 -0.03596 -3.05279 D12 -0.96132 0.00005 -0.03644 -0.01010 -0.04647 -1.00778 D13 1.03319 -0.00001 -0.04162 -0.00048 -0.04209 0.99109 D14 0.44261 0.00021 -0.00739 0.01204 0.00466 0.44727 D15 2.62720 0.00015 -0.00288 0.00601 0.00314 2.63033 D16 -1.62441 0.00013 -0.00471 0.00711 0.00241 -1.62200 D17 -2.99921 0.00016 0.00227 -0.01134 -0.00909 -3.00830 D18 -0.81461 0.00010 0.00679 -0.01737 -0.01061 -0.82523 D19 1.21697 0.00007 0.00495 -0.01627 -0.01134 1.20563 D20 -0.74813 -0.00033 -0.00001 0.00031 0.00032 -0.74781 D21 1.43646 -0.00039 0.00450 -0.00572 -0.00120 1.43526 D22 -2.81514 -0.00042 0.00267 -0.00462 -0.00193 -2.81707 D23 0.35351 0.00027 0.04452 -0.01905 0.02562 0.37913 D24 -1.70163 -0.00035 0.04627 -0.01621 0.03007 -1.67157 D25 2.53897 -0.00019 0.04314 -0.01456 0.02869 2.56766 D26 -1.13830 0.00068 0.04124 -0.00634 0.03497 -1.10334 D27 3.08974 0.00006 0.04299 -0.00350 0.03941 3.12915 D28 1.04716 0.00022 0.03986 -0.00185 0.03804 1.08519 D29 2.93543 0.00053 0.03823 -0.00797 0.03039 2.96582 D30 0.88029 -0.00009 0.03998 -0.00513 0.03483 0.91513 D31 -1.16229 0.00007 0.03685 -0.00348 0.03346 -1.12883 D32 -0.42150 -0.00064 -0.06640 0.01272 -0.05372 -0.47521 D33 -2.54852 -0.00019 -0.06458 0.01004 -0.05461 -2.60314 D34 1.64363 -0.00009 -0.06612 0.00544 -0.06064 1.58299 D35 1.57334 -0.00060 -0.07053 0.00769 -0.06278 1.51056 D36 -0.55368 -0.00015 -0.06871 0.00501 -0.06368 -0.61736 D37 -2.64472 -0.00005 -0.07025 0.00041 -0.06971 -2.71442 D38 -2.59099 -0.00039 -0.06389 0.00748 -0.05646 -2.64745 D39 1.56517 0.00006 -0.06207 0.00480 -0.05736 1.50781 D40 -0.52587 0.00017 -0.06361 0.00020 -0.06339 -0.58925 D41 0.34431 0.00083 0.06404 -0.00155 0.06250 0.40681 D42 -1.63438 0.00074 0.05740 0.02039 0.07774 -1.55664 D43 2.55081 0.00052 0.05845 0.01314 0.07160 2.62241 D44 2.47193 0.00024 0.05914 0.00423 0.06345 2.53538 D45 0.49324 0.00015 0.05250 0.02617 0.07869 0.57193 D46 -1.60476 -0.00007 0.05355 0.01892 0.07255 -1.53220 D47 -1.72612 0.00027 0.06308 0.00632 0.06935 -1.65677 D48 2.57838 0.00018 0.05644 0.02826 0.08459 2.66297 D49 0.48038 -0.00005 0.05749 0.02101 0.07845 0.55884 Item Value Threshold Converged? Maximum Force 0.001838 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.138236 0.001800 NO RMS Displacement 0.032581 0.001200 NO Predicted change in Energy=-2.258310D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073334 -0.427133 0.208092 2 6 0 0.068895 -0.149384 1.656594 3 6 0 1.480840 -0.278285 2.182575 4 6 0 2.375492 -0.090984 0.936378 5 6 0 1.497745 -0.559466 -0.244642 6 1 0 1.622465 -1.642392 -0.422903 7 1 0 1.695543 -0.073729 -1.204554 8 1 0 3.307035 -0.654279 1.007278 9 1 0 2.632822 0.964249 0.810590 10 1 0 1.561764 -1.301001 2.580497 11 1 0 1.697206 0.405910 3.005772 12 35 0 -0.272133 1.728288 0.887321 13 1 0 -0.798195 -0.392361 2.265403 14 6 0 -1.099771 -0.873045 -0.583431 15 1 0 -2.052164 -0.571278 -0.143820 16 1 0 -1.039916 -0.537132 -1.622254 17 1 0 -1.065883 -1.974401 -0.601939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474898 0.000000 3 C 2.429364 1.512237 0.000000 4 C 2.437894 2.417129 1.545474 0.000000 5 C 1.500475 2.413395 2.443507 1.544255 0.000000 6 H 2.067563 2.994489 2.944378 2.195806 1.104564 7 H 2.179914 3.292093 3.400086 2.246380 1.093845 8 H 3.338730 3.340970 2.204015 1.090917 2.202232 9 H 2.974882 2.920552 2.180205 1.093416 2.173389 10 H 2.933833 2.099637 1.100381 2.197594 2.921538 11 H 3.340350 2.186328 1.092059 2.233690 3.396606 12 Br 2.286163 2.057604 2.962589 3.212799 3.106063 13 H 2.234569 1.086982 2.283391 3.453900 3.405817 14 C 1.483752 2.628151 3.829370 3.872840 2.638218 15 H 2.159251 2.813961 4.240292 4.582756 3.551360 16 H 2.145132 3.482909 4.571425 4.290764 2.887566 17 H 2.085186 3.117592 4.137163 4.213875 2.949896 6 7 8 9 10 6 H 0.000000 7 H 1.754145 0.000000 8 H 2.420654 2.797526 0.000000 9 H 3.055635 2.452896 1.764336 0.000000 10 H 3.023350 3.981295 2.437055 3.067750 0.000000 11 H 3.994615 4.237559 2.776604 2.450703 1.764298 12 Br 4.082607 3.390421 4.301333 3.004731 3.925126 13 H 3.827422 4.284957 4.301673 3.965948 2.548395 14 C 2.833414 2.972958 4.690219 4.387618 4.156603 15 H 3.837718 3.926579 5.482056 5.021737 4.584199 16 H 3.122229 2.805700 5.081747 4.654232 5.001535 17 H 2.714682 3.406049 4.843007 4.930651 4.181614 11 12 13 14 15 11 H 0.000000 12 Br 3.180379 0.000000 13 H 2.722574 2.583216 0.000000 14 C 4.726646 3.100811 2.904799 0.000000 15 H 4.993256 3.085412 2.721913 1.091501 0.000000 16 H 5.458918 3.466928 3.897853 1.093423 1.792087 17 H 5.129924 4.069133 3.285750 1.102032 1.775212 16 17 16 H 0.000000 17 H 1.762798 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.535180 0.958366 0.107008 2 6 0 -0.306400 -0.126077 1.080130 3 6 0 -1.349711 -1.200074 0.868249 4 6 0 -1.836345 -0.984475 -0.582680 5 6 0 -1.603964 0.518621 -0.849940 6 1 0 -2.487646 1.112340 -0.555550 7 1 0 -1.394865 0.788862 -1.889047 8 1 0 -2.880558 -1.270831 -0.715791 9 1 0 -1.236297 -1.580753 -1.275466 10 1 0 -2.150900 -0.988628 1.592282 11 1 0 -0.980777 -2.205800 1.080371 12 35 0 1.294331 -0.380572 -0.187398 13 1 0 0.111165 0.087444 2.060731 14 6 0 -0.080383 2.361933 0.264105 15 1 0 0.793147 2.458666 0.911378 16 1 0 0.110768 2.837200 -0.701895 17 1 0 -0.913734 2.911753 0.730689 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4007381 1.6387338 1.2376841 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 291 primitive gaussians, 140 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 531.7553503530 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 140 RedAO= T EigKep= 7.36D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/533547/Gau-29408.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 0.001839 0.001426 -0.000152 Ang= 0.27 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2806.08859608 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0065 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 0.000934733 0.002192433 0.002674821 2 6 0.000881386 -0.000952808 -0.001936695 3 6 -0.001245915 -0.000987530 -0.000800020 4 6 -0.000395965 0.001519956 -0.000247340 5 6 -0.001070911 -0.000452344 0.000572192 6 1 -0.000228384 -0.000336081 -0.000163352 7 1 0.000153329 0.000038830 -0.000126085 8 1 0.000323245 0.000066911 0.000037987 9 1 0.000454688 0.000163756 0.000062633 10 1 -0.000116683 -0.000140803 0.000369858 11 1 0.000208635 0.000189279 0.000156190 12 35 0.000449441 -0.001262645 -0.000877699 13 1 -0.000203775 0.000022951 0.000474083 14 6 -0.000134843 -0.000141982 -0.000234588 15 1 -0.000063616 0.000037559 0.000125233 16 1 0.000012557 0.000220685 -0.000054588 17 1 0.000042078 -0.000178169 -0.000032631 ------------------------------------------------------------------- Cartesian Forces: Max 0.002674821 RMS 0.000760988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001893419 RMS 0.000337735 Search for a local minimum. Step number 16 out of a maximum of 102 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 13 14 15 16 DE= -2.87D-04 DEPred=-2.26D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 5.0454D+00 1.0119D+00 Trust test= 1.27D+00 RLast= 3.37D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00237 0.00386 0.00923 0.01392 0.02129 Eigenvalues --- 0.03208 0.03468 0.04039 0.04574 0.05210 Eigenvalues --- 0.05430 0.05738 0.06027 0.06467 0.06817 Eigenvalues --- 0.07040 0.07288 0.07761 0.09014 0.10920 Eigenvalues --- 0.11926 0.12406 0.15848 0.16072 0.16651 Eigenvalues --- 0.17839 0.18942 0.21838 0.23775 0.27359 Eigenvalues --- 0.28550 0.29082 0.29746 0.30777 0.31939 Eigenvalues --- 0.31966 0.32042 0.32072 0.32086 0.32201 Eigenvalues --- 0.32245 0.32266 0.32464 0.36359 0.39563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 RFO step: Lambda=-1.23423129D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.65151 -0.46903 -0.18248 Iteration 1 RMS(Cart)= 0.01385596 RMS(Int)= 0.00015034 Iteration 2 RMS(Cart)= 0.00013240 RMS(Int)= 0.00009848 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78715 -0.00189 -0.00078 -0.00585 -0.00654 2.78061 R2 2.83549 -0.00093 0.00148 -0.00245 -0.00096 2.83453 R3 4.32022 -0.00134 -0.01520 -0.01434 -0.02952 4.29070 R4 2.80389 0.00024 0.00150 0.00131 0.00280 2.80669 R5 2.85771 -0.00099 -0.00064 -0.00246 -0.00305 2.85466 R6 3.88831 -0.00014 0.00180 0.00286 0.00464 3.89295 R7 2.05410 0.00042 -0.00128 0.00178 0.00049 2.05459 R8 2.92052 0.00021 -0.00160 0.00073 -0.00092 2.91960 R9 2.07942 0.00026 0.00021 0.00048 0.00069 2.08011 R10 2.06369 0.00028 -0.00129 0.00188 0.00059 2.06428 R11 2.91822 0.00017 -0.00130 0.00094 -0.00045 2.91777 R12 2.06153 0.00024 -0.00130 0.00156 0.00025 2.06179 R13 2.06626 0.00026 0.00017 0.00056 0.00072 2.06698 R14 2.08732 0.00033 0.00018 0.00089 0.00107 2.08839 R15 2.06707 0.00016 -0.00196 0.00132 -0.00064 2.06643 R16 2.06264 0.00012 -0.00067 0.00070 0.00003 2.06267 R17 2.06627 0.00012 -0.00048 0.00047 -0.00000 2.06626 R18 2.08254 0.00018 -0.00131 0.00082 -0.00049 2.08205 A1 1.89209 0.00033 -0.00185 0.00087 -0.00128 1.89081 A2 2.18723 -0.00030 -0.00062 0.00015 -0.00041 2.18682 A3 1.89257 -0.00015 0.00576 -0.00168 0.00405 1.89662 A4 2.16892 -0.00006 -0.00003 -0.00199 -0.00197 2.16695 A5 1.89902 -0.00009 -0.00192 0.00111 -0.00084 1.89818 A6 1.89941 0.00027 0.00065 0.00064 0.00107 1.90048 A7 2.10641 0.00006 -0.00058 0.00378 0.00328 2.10970 A8 1.94182 -0.00024 0.00045 -0.00111 -0.00067 1.94115 A9 2.13050 -0.00026 0.00300 -0.00122 0.00183 2.13233 A10 1.85581 0.00030 -0.00079 0.00128 0.00047 1.85628 A11 1.82317 -0.00003 -0.00240 -0.00000 -0.00274 1.82042 A12 1.84800 -0.00004 -0.00297 0.00183 -0.00105 1.84695 A13 1.97552 0.00010 0.00231 -0.00045 0.00197 1.97750 A14 1.94085 0.00038 0.00002 0.00360 0.00364 1.94449 A15 2.00117 -0.00029 0.00212 -0.00313 -0.00088 2.00029 A16 1.87039 -0.00008 0.00052 -0.00128 -0.00082 1.86958 A17 1.82439 -0.00068 -0.00204 -0.00282 -0.00536 1.81903 A18 1.95987 0.00006 0.00228 -0.00045 0.00200 1.96187 A19 1.92406 0.00037 -0.00224 0.00295 0.00083 1.92489 A20 1.95888 0.00021 0.00093 0.00051 0.00160 1.96048 A21 1.91619 0.00036 -0.00200 0.00431 0.00244 1.91863 A22 1.88056 -0.00029 0.00277 -0.00410 -0.00142 1.87914 A23 1.85675 -0.00008 -0.00255 -0.00035 -0.00334 1.85341 A24 1.81558 -0.00005 -0.00703 0.00041 -0.00656 1.80902 A25 1.97935 0.00005 0.00607 -0.00031 0.00592 1.98527 A26 1.93550 0.00027 -0.00439 0.00261 -0.00180 1.93371 A27 2.01933 -0.00012 0.00212 -0.00120 0.00107 2.02040 A28 1.84764 -0.00005 0.00466 -0.00086 0.00378 1.85142 A29 1.97352 -0.00010 0.00062 -0.00139 -0.00078 1.97274 A30 1.95111 -0.00012 -0.00037 -0.00126 -0.00163 1.94948 A31 1.85979 0.00004 0.00084 0.00111 0.00195 1.86175 A32 1.92354 0.00007 -0.00182 0.00013 -0.00169 1.92185 A33 1.88588 0.00005 0.00108 0.00008 0.00116 1.88704 A34 1.86438 0.00009 -0.00022 0.00159 0.00138 1.86576 D1 -0.12690 0.00010 0.01024 0.00180 0.01207 -0.11484 D2 -2.72262 0.00004 0.00412 -0.00303 0.00108 -2.72153 D3 2.74235 -0.00001 0.00038 -0.00222 -0.00181 2.74054 D4 0.14664 -0.00007 -0.00575 -0.00705 -0.01280 0.13384 D5 -0.18001 -0.00040 -0.02054 -0.00386 -0.02435 -0.20436 D6 1.86500 -0.00016 -0.02992 -0.00087 -0.03076 1.83423 D7 -2.41931 -0.00022 -0.02562 -0.00180 -0.02738 -2.44669 D8 0.96727 0.00013 -0.01432 0.00191 -0.01239 0.95488 D9 3.01228 0.00038 -0.02370 0.00490 -0.01881 2.99347 D10 -1.27203 0.00032 -0.01941 0.00397 -0.01542 -1.28745 D11 -3.05279 -0.00025 -0.01069 -0.00029 -0.01097 -3.06376 D12 -1.00778 0.00000 -0.02007 0.00269 -0.01738 -1.02517 D13 0.99109 -0.00006 -0.01578 0.00177 -0.01399 0.97710 D14 0.44727 0.00017 0.00511 -0.00859 -0.00346 0.44380 D15 2.63033 0.00009 0.00285 -0.01052 -0.00765 2.62269 D16 -1.62200 0.00015 0.00289 -0.00861 -0.00570 -1.62770 D17 -3.00830 0.00009 -0.00656 -0.01273 -0.01930 -3.02759 D18 -0.82523 0.00001 -0.00881 -0.01466 -0.02348 -0.84871 D19 1.20563 0.00007 -0.00877 -0.01275 -0.02154 1.18409 D20 -0.74781 -0.00031 0.00021 -0.01608 -0.01588 -0.76368 D21 1.43526 -0.00040 -0.00204 -0.01801 -0.02006 1.41520 D22 -2.81707 -0.00034 -0.00200 -0.01610 -0.01812 -2.83519 D23 0.37913 0.00022 0.00423 0.00099 0.00515 0.38428 D24 -1.67157 -0.00018 0.00664 -0.00387 0.00275 -1.66882 D25 2.56766 -0.00011 0.00662 -0.00322 0.00333 2.57099 D26 -1.10334 0.00035 0.01124 0.00737 0.01859 -1.08475 D27 3.12915 -0.00004 0.01364 0.00251 0.01618 -3.13785 D28 1.08519 0.00003 0.01362 0.00316 0.01677 1.10196 D29 2.96582 0.00039 0.00910 0.00778 0.01685 2.98267 D30 0.91513 0.00000 0.01151 0.00292 0.01444 0.92957 D31 -1.12883 0.00007 0.01148 0.00358 0.01503 -1.11380 D32 -0.47521 -0.00021 -0.01641 -0.00244 -0.01882 -0.49404 D33 -2.60314 -0.00006 -0.01751 -0.00098 -0.01843 -2.62156 D34 1.58299 0.00002 -0.02100 0.00250 -0.01853 1.56445 D35 1.51056 -0.00010 -0.02116 0.00132 -0.01987 1.49069 D36 -0.61736 0.00005 -0.02226 0.00278 -0.01948 -0.63684 D37 -2.71442 0.00012 -0.02575 0.00625 -0.01958 -2.73401 D38 -2.64745 -0.00013 -0.01890 0.00011 -0.01876 -2.66622 D39 1.50781 0.00002 -0.02000 0.00156 -0.01837 1.48944 D40 -0.58925 0.00010 -0.02349 0.00504 -0.01847 -0.60772 D41 0.40681 0.00030 0.02279 0.00362 0.02639 0.43320 D42 -1.55664 0.00028 0.03458 0.00207 0.03668 -1.51996 D43 2.62241 0.00021 0.03029 0.00204 0.03229 2.65471 D44 2.53538 0.00006 0.02479 0.00153 0.02626 2.56165 D45 0.57193 0.00003 0.03657 -0.00001 0.03655 0.60848 D46 -1.53220 -0.00004 0.03228 -0.00004 0.03217 -1.50004 D47 -1.65677 0.00006 0.02753 -0.00039 0.02717 -1.62959 D48 2.66297 0.00004 0.03931 -0.00193 0.03746 2.70043 D49 0.55884 -0.00003 0.03502 -0.00196 0.03307 0.59191 Item Value Threshold Converged? Maximum Force 0.001893 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.058169 0.001800 NO RMS Displacement 0.013874 0.001200 NO Predicted change in Energy=-6.220041D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074444 -0.422271 0.209346 2 6 0 0.071371 -0.154133 1.656140 3 6 0 1.481984 -0.284533 2.180684 4 6 0 2.372802 -0.080710 0.934939 5 6 0 1.497961 -0.567052 -0.240698 6 1 0 1.614174 -1.655573 -0.392122 7 1 0 1.702929 -0.102946 -1.209382 8 1 0 3.315147 -0.626279 1.003752 9 1 0 2.611360 0.979252 0.808584 10 1 0 1.563863 -1.311004 2.569647 11 1 0 1.698712 0.392011 3.010498 12 35 0 -0.262982 1.722294 0.874429 13 1 0 -0.797185 -0.391124 2.265684 14 6 0 -1.100126 -0.866846 -0.583533 15 1 0 -2.052173 -0.572839 -0.137914 16 1 0 -1.045278 -0.517166 -1.618078 17 1 0 -1.061925 -1.967505 -0.615020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471435 0.000000 3 C 2.426172 1.510622 0.000000 4 C 2.434255 2.412904 1.544987 0.000000 5 C 1.499967 2.409077 2.437860 1.544020 0.000000 6 H 2.062417 2.971521 2.918313 2.194720 1.105130 7 H 2.183281 3.297850 3.402108 2.246627 1.093506 8 H 3.342881 3.342247 2.205096 1.091052 2.203254 9 H 2.959611 2.907655 2.180666 1.093799 2.175249 10 H 2.929034 2.097708 1.100744 2.200063 2.907894 11 H 3.338826 2.186504 1.092372 2.232893 3.395641 12 Br 2.270539 2.060059 2.962864 3.194032 3.096050 13 H 2.233659 1.087244 2.283242 3.451965 3.403027 14 C 1.485234 2.626119 3.827176 3.871046 2.637701 15 H 2.160038 2.811296 4.236659 4.579696 3.551626 16 H 2.145288 3.478391 4.568563 4.288550 2.892703 17 H 2.087741 3.119430 4.137611 4.214228 2.941836 6 7 8 9 10 6 H 0.000000 7 H 1.756827 0.000000 8 H 2.429243 2.787667 0.000000 9 H 3.062414 2.463451 1.763841 0.000000 10 H 2.982170 3.969862 2.447013 3.073087 0.000000 11 H 3.972099 4.248810 2.770705 2.454833 1.764311 12 Br 4.066675 3.396847 4.282000 2.969560 3.925815 13 H 3.804920 4.290652 4.308021 3.952120 2.552082 14 C 2.833047 2.971926 4.698084 4.372780 4.151707 15 H 3.831323 3.933145 5.487658 5.005336 4.577281 16 H 3.141914 2.809137 5.089126 4.636697 4.997484 17 H 2.703422 3.387368 4.855726 4.919660 4.179457 11 12 13 14 15 11 H 0.000000 12 Br 3.190719 0.000000 13 H 2.719844 2.586020 0.000000 14 C 4.726022 3.087088 2.904501 0.000000 15 H 4.991251 3.081181 2.717591 1.091518 0.000000 16 H 5.457088 3.440895 3.893719 1.093420 1.791040 17 H 5.131551 4.058495 3.294468 1.101771 1.775758 16 17 16 H 0.000000 17 H 1.763487 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515825 0.959197 0.104690 2 6 0 -0.315064 -0.120425 1.084094 3 6 0 -1.371449 -1.178597 0.868924 4 6 0 -1.832030 -0.966902 -0.590539 5 6 0 -1.593242 0.536414 -0.849420 6 1 0 -2.468924 1.132634 -0.534753 7 1 0 -1.395262 0.814169 -1.888366 8 1 0 -2.873557 -1.253543 -0.743684 9 1 0 -1.219652 -1.564443 -1.271960 10 1 0 -2.177383 -0.947512 1.582162 11 1 0 -1.022944 -2.189147 1.093892 12 35 0 1.284023 -0.394206 -0.185477 13 1 0 0.104958 0.087247 2.065192 14 6 0 -0.041423 2.358020 0.260119 15 1 0 0.823628 2.444702 0.920107 16 1 0 0.175118 2.821184 -0.706399 17 1 0 -0.872573 2.925685 0.708277 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4049887 1.6491088 1.2456280 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 291 primitive gaussians, 140 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 532.7911279166 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 140 RedAO= T EigKep= 7.35D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/533547/Gau-29408.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999978 0.000605 0.001330 0.006416 Ang= 0.75 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2806.08867364 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0065 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 -0.000131038 0.001144840 0.000539411 2 6 0.000236762 -0.000564053 -0.000077554 3 6 -0.000514078 0.000033683 -0.000122461 4 6 0.000108069 0.000236202 -0.000202893 5 6 -0.000269040 -0.000225750 0.000472314 6 1 0.000210288 -0.000011028 -0.000250279 7 1 -0.000049999 0.000097646 -0.000171921 8 1 0.000175199 -0.000088549 0.000051700 9 1 0.000191755 -0.000060201 0.000008559 10 1 0.000101167 -0.000098336 0.000080779 11 1 0.000007242 0.000083097 0.000111332 12 35 0.000108629 -0.000510348 -0.000560741 13 1 -0.000101613 0.000075038 0.000302686 14 6 -0.000065757 -0.000149465 -0.000171583 15 1 -0.000063655 0.000025687 0.000131442 16 1 0.000026695 0.000106904 -0.000072502 17 1 0.000029374 -0.000095369 -0.000068289 ------------------------------------------------------------------- Cartesian Forces: Max 0.001144840 RMS 0.000273499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000641850 RMS 0.000117643 Search for a local minimum. Step number 17 out of a maximum of 102 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 13 14 15 16 17 DE= -7.76D-05 DEPred=-6.22D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 5.0454D+00 4.4383D-01 Trust test= 1.25D+00 RLast= 1.48D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00282 0.00380 0.00902 0.01315 0.02036 Eigenvalues --- 0.03207 0.03361 0.03795 0.04528 0.05190 Eigenvalues --- 0.05452 0.05785 0.05970 0.06266 0.06601 Eigenvalues --- 0.06986 0.07237 0.07668 0.09166 0.10903 Eigenvalues --- 0.11551 0.12309 0.15843 0.16084 0.16687 Eigenvalues --- 0.18212 0.18818 0.21792 0.23575 0.27278 Eigenvalues --- 0.28557 0.29002 0.29863 0.30808 0.31883 Eigenvalues --- 0.31969 0.32044 0.32068 0.32107 0.32224 Eigenvalues --- 0.32251 0.32273 0.32572 0.36395 0.40108 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 RFO step: Lambda=-3.71430660D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.17625 -1.96592 0.73714 0.05253 Iteration 1 RMS(Cart)= 0.01146775 RMS(Int)= 0.00017021 Iteration 2 RMS(Cart)= 0.00009136 RMS(Int)= 0.00014813 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78061 -0.00005 -0.01061 0.00810 -0.00258 2.77803 R2 2.83453 0.00009 -0.00232 0.00391 0.00161 2.83614 R3 4.29070 -0.00064 -0.02207 -0.00199 -0.02401 4.26668 R4 2.80669 0.00019 0.00159 0.00099 0.00258 2.80927 R5 2.85466 -0.00014 -0.00240 0.00049 -0.00199 2.85267 R6 3.89295 0.00009 0.00423 0.00126 0.00542 3.89837 R7 2.05459 0.00023 0.00275 -0.00242 0.00033 2.05492 R8 2.91960 0.00027 0.00173 0.00017 0.00194 2.92155 R9 2.08011 0.00013 0.00069 -0.00049 0.00020 2.08030 R10 2.06428 0.00014 0.00253 -0.00233 0.00021 2.06449 R11 2.91777 0.00009 0.00181 -0.00075 0.00119 2.91896 R12 2.06179 0.00020 0.00203 -0.00163 0.00040 2.06219 R13 2.06698 -0.00002 0.00090 -0.00121 -0.00031 2.06667 R14 2.08839 0.00007 0.00117 -0.00166 -0.00050 2.08790 R15 2.06643 0.00018 0.00165 -0.00157 0.00008 2.06651 R16 2.06267 0.00012 0.00120 -0.00110 0.00009 2.06276 R17 2.06626 0.00010 0.00088 -0.00060 0.00029 2.06655 R18 2.08205 0.00010 0.00117 -0.00187 -0.00070 2.08134 A1 1.89081 -0.00006 0.00229 -0.00218 0.00048 1.89130 A2 2.18682 0.00009 0.00011 -0.00090 -0.00102 2.18581 A3 1.89662 0.00003 0.00038 0.00015 0.00057 1.89720 A4 2.16695 -0.00005 -0.00425 0.00267 -0.00168 2.16526 A5 1.89818 -0.00010 0.00003 -0.00071 -0.00067 1.89752 A6 1.90048 0.00008 0.00226 0.00048 0.00300 1.90347 A7 2.10970 0.00015 0.00519 -0.00285 0.00217 2.11187 A8 1.94115 0.00010 0.00071 -0.00004 0.00068 1.94184 A9 2.13233 -0.00016 -0.00313 0.00398 0.00069 2.13302 A10 1.85628 0.00008 0.00059 -0.00173 -0.00107 1.85521 A11 1.82042 0.00007 0.00216 -0.00011 0.00250 1.82293 A12 1.84695 -0.00001 0.00238 -0.00193 0.00033 1.84728 A13 1.97750 0.00000 -0.00095 0.00023 -0.00092 1.97658 A14 1.94449 0.00002 0.00365 -0.00261 0.00099 1.94548 A15 2.00029 -0.00008 -0.00447 0.00369 -0.00095 1.99934 A16 1.86958 -0.00000 -0.00205 0.00020 -0.00176 1.86782 A17 1.81903 -0.00017 -0.00170 0.00278 0.00180 1.82082 A18 1.96187 0.00006 -0.00010 -0.00152 -0.00185 1.96001 A19 1.92489 0.00004 0.00276 -0.00111 0.00148 1.92637 A20 1.96048 0.00010 -0.00013 -0.00137 -0.00175 1.95872 A21 1.91863 0.00005 0.00460 -0.00218 0.00227 1.92089 A22 1.87914 -0.00009 -0.00501 0.00319 -0.00170 1.87745 A23 1.85341 0.00009 0.00063 -0.00007 0.00126 1.85467 A24 1.80902 0.00010 -0.00044 0.00392 0.00335 1.81237 A25 1.98527 -0.00010 -0.00005 -0.00176 -0.00207 1.98320 A26 1.93371 -0.00002 0.00108 -0.00007 0.00100 1.93471 A27 2.02040 -0.00000 -0.00158 -0.00048 -0.00233 2.01807 A28 1.85142 -0.00006 0.00040 -0.00101 -0.00055 1.85087 A29 1.97274 -0.00010 -0.00206 0.00105 -0.00101 1.97173 A30 1.94948 -0.00007 -0.00198 0.00065 -0.00133 1.94815 A31 1.86175 0.00006 0.00169 0.00042 0.00212 1.86386 A32 1.92185 0.00008 -0.00012 -0.00136 -0.00149 1.92036 A33 1.88704 0.00004 0.00058 0.00166 0.00225 1.88928 A34 1.86576 0.00001 0.00230 -0.00253 -0.00022 1.86553 D1 -0.11484 0.00009 0.00311 0.00216 0.00529 -0.10954 D2 -2.72153 0.00003 -0.00311 -0.00203 -0.00515 -2.72668 D3 2.74054 0.00002 -0.00389 0.00111 -0.00285 2.73769 D4 0.13384 -0.00005 -0.01011 -0.00308 -0.01329 0.12055 D5 -0.20436 -0.00010 0.00574 -0.00084 0.00478 -0.19958 D6 1.83423 -0.00004 0.00722 0.00080 0.00794 1.84218 D7 -2.44669 -0.00010 0.00734 0.00111 0.00831 -2.43838 D8 0.95488 0.00013 0.01554 -0.00085 0.01474 0.96962 D9 2.99347 0.00019 0.01702 0.00079 0.01790 3.01138 D10 -1.28745 0.00013 0.01713 0.00110 0.01827 -1.26917 D11 -3.06376 -0.00005 0.01183 0.00090 0.01267 -3.05109 D12 -1.02517 0.00001 0.01331 0.00254 0.01584 -1.00933 D13 0.97710 -0.00005 0.01343 0.00285 0.01621 0.99331 D14 0.44380 0.00008 -0.00835 -0.00177 -0.01013 0.43367 D15 2.62269 0.00005 -0.01171 -0.00225 -0.01396 2.60872 D16 -1.62770 0.00006 -0.00899 -0.00469 -0.01369 -1.64139 D17 -3.02759 -0.00001 -0.01534 -0.00385 -0.01915 -3.04674 D18 -0.84871 -0.00004 -0.01869 -0.00433 -0.02298 -0.87169 D19 1.18409 -0.00003 -0.01598 -0.00677 -0.02271 1.16138 D20 -0.76368 -0.00013 -0.01893 -0.00174 -0.02071 -0.78439 D21 1.41520 -0.00017 -0.02228 -0.00223 -0.02454 1.39066 D22 -2.83519 -0.00015 -0.01957 -0.00467 -0.02427 -2.85945 D23 0.38428 -0.00006 -0.01058 -0.00270 -0.01320 0.37108 D24 -1.66882 -0.00011 -0.01678 0.00113 -0.01561 -1.68443 D25 2.57099 -0.00011 -0.01526 0.00198 -0.01319 2.55780 D26 -1.08475 0.00019 -0.00242 0.00016 -0.00229 -1.08703 D27 -3.13785 0.00014 -0.00862 0.00400 -0.00469 3.14065 D28 1.10196 0.00015 -0.00710 0.00484 -0.00227 1.09970 D29 2.98267 0.00012 -0.00110 -0.00098 -0.00205 2.98062 D30 0.92957 0.00007 -0.00730 0.00286 -0.00446 0.92511 D31 -1.11380 0.00008 -0.00578 0.00370 -0.00204 -1.11584 D32 -0.49404 0.00006 0.01493 0.00118 0.01604 -0.47800 D33 -2.62156 0.00000 0.01625 0.00190 0.01805 -2.60352 D34 1.56445 0.00004 0.02076 -0.00037 0.02041 1.58487 D35 1.49069 0.00010 0.02052 -0.00232 0.01823 1.50892 D36 -0.63684 0.00004 0.02184 -0.00159 0.02024 -0.61660 D37 -2.73401 0.00008 0.02635 -0.00386 0.02261 -2.71140 D38 -2.66622 0.00005 0.01737 -0.00134 0.01596 -2.65025 D39 1.48944 -0.00000 0.01869 -0.00061 0.01797 1.50741 D40 -0.60772 0.00003 0.02320 -0.00288 0.02034 -0.58739 D41 0.43320 0.00000 -0.01315 -0.00004 -0.01317 0.42004 D42 -1.51996 -0.00016 -0.01362 -0.00454 -0.01821 -1.53817 D43 2.65471 -0.00005 -0.01385 -0.00278 -0.01658 2.63813 D44 2.56165 0.00003 -0.01445 -0.00086 -0.01524 2.54641 D45 0.60848 -0.00013 -0.01492 -0.00537 -0.02028 0.58820 D46 -1.50004 -0.00003 -0.01514 -0.00361 -0.01865 -1.51868 D47 -1.62959 0.00002 -0.01772 0.00079 -0.01698 -1.64658 D48 2.70043 -0.00014 -0.01819 -0.00372 -0.02203 2.67840 D49 0.59191 -0.00004 -0.01842 -0.00196 -0.02039 0.57152 Item Value Threshold Converged? Maximum Force 0.000642 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.040033 0.001800 NO RMS Displacement 0.011468 0.001200 NO Predicted change in Energy=-9.053929D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073382 -0.418703 0.210102 2 6 0 0.071047 -0.155712 1.656455 3 6 0 1.480551 -0.280056 2.182410 4 6 0 2.375485 -0.087644 0.936523 5 6 0 1.497226 -0.562755 -0.241978 6 1 0 1.613757 -1.649103 -0.406300 7 1 0 1.701355 -0.087669 -1.205553 8 1 0 3.309547 -0.647463 1.007162 9 1 0 2.632000 0.968094 0.811384 10 1 0 1.562589 -1.301965 2.583463 11 1 0 1.695531 0.404841 3.005947 12 35 0 -0.267471 1.716696 0.859482 13 1 0 -0.798115 -0.389243 2.266779 14 6 0 -1.101224 -0.869918 -0.581533 15 1 0 -2.053767 -0.592629 -0.126239 16 1 0 -1.057722 -0.504177 -1.611214 17 1 0 -1.049094 -1.969017 -0.629933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470070 0.000000 3 C 2.426798 1.509568 0.000000 4 C 2.436589 2.415237 1.546015 0.000000 5 C 1.500820 2.409091 2.440872 1.544648 0.000000 6 H 2.065573 2.977436 2.931459 2.195805 1.104868 7 H 2.182650 3.294483 3.400597 2.245649 1.093550 8 H 3.340718 3.339354 2.204863 1.091265 2.202733 9 H 2.971745 2.921569 2.182527 1.093637 2.177334 10 H 2.937811 2.097126 1.100850 2.201769 2.921271 11 H 3.335617 2.185017 1.092481 2.233247 3.394788 12 Br 2.257832 2.062928 2.965256 3.201061 3.085979 13 H 2.233896 1.087416 2.282841 3.454313 3.404785 14 C 1.486600 2.625433 3.827909 3.873494 2.638483 15 H 2.160588 2.807798 4.233081 4.582876 3.553005 16 H 2.145669 3.474652 4.569972 4.295507 2.899310 17 H 2.090235 3.125757 4.142580 4.209643 2.934592 6 7 8 9 10 6 H 0.000000 7 H 1.756290 0.000000 8 H 2.424224 2.792088 0.000000 9 H 3.060930 2.459424 1.762789 0.000000 10 H 3.010283 3.981257 2.442327 3.071981 0.000000 11 H 3.983566 4.240204 2.776244 2.451598 1.763336 12 Br 4.058303 3.375852 4.290235 2.994937 3.928555 13 H 3.814410 4.288984 4.304207 3.965630 2.550740 14 C 2.830010 2.975864 4.693436 4.388105 4.159299 15 H 3.826918 3.939651 5.482038 5.027067 4.574241 16 H 3.146343 2.819672 5.094062 4.653022 5.009772 17 H 2.691306 3.381683 4.839869 4.924882 4.194253 11 12 13 14 15 11 H 0.000000 12 Br 3.190870 0.000000 13 H 2.719414 2.587865 0.000000 14 C 4.724073 3.076075 2.904446 0.000000 15 H 4.986259 3.081474 2.710086 1.091567 0.000000 16 H 5.452054 3.414837 3.888372 1.093572 1.790273 17 H 5.136905 4.051392 3.309021 1.101399 1.776941 16 17 16 H 0.000000 17 H 1.763163 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493106 0.961421 0.105458 2 6 0 -0.321026 -0.119460 1.086879 3 6 0 -1.392897 -1.159585 0.867728 4 6 0 -1.856324 -0.934635 -0.589939 5 6 0 -1.575996 0.561311 -0.853564 6 1 0 -2.438751 1.182179 -0.552053 7 1 0 -1.361253 0.826345 -1.892550 8 1 0 -2.907608 -1.189288 -0.734205 9 1 0 -1.269839 -1.552679 -1.275577 10 1 0 -2.192855 -0.922670 1.585925 11 1 0 -1.058165 -2.176382 1.085889 12 35 0 1.275736 -0.411127 -0.186288 13 1 0 0.103418 0.077617 2.068451 14 6 0 0.004282 2.353094 0.266180 15 1 0 0.857301 2.425083 0.943451 16 1 0 0.252079 2.806274 -0.697731 17 1 0 -0.824687 2.940077 0.692022 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4076542 1.6502122 1.2484013 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 291 primitive gaussians, 140 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 533.0751309579 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 140 RedAO= T EigKep= 7.35D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/533547/Gau-29408.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.000842 0.000353 0.008672 Ang= -1.00 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2806.08870055 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0065 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 -0.000383899 0.000471735 -0.000240631 2 6 0.000174170 -0.000362371 0.000461603 3 6 -0.000126077 0.000051118 -0.000025689 4 6 -0.000114893 0.000211009 -0.000123105 5 6 0.000013407 -0.000428053 0.000316396 6 1 0.000081962 0.000073838 -0.000153628 7 1 -0.000015452 0.000062057 -0.000156893 8 1 0.000082178 -0.000007505 0.000054786 9 1 -0.000065334 0.000076248 0.000015374 10 1 0.000008650 -0.000103440 -0.000057235 11 1 0.000031608 0.000025085 0.000127875 12 35 0.000238900 -0.000064124 -0.000265746 13 1 -0.000025233 0.000084076 0.000181575 14 6 0.000113705 -0.000001663 -0.000232135 15 1 -0.000054903 -0.000018896 0.000090898 16 1 0.000048316 0.000036087 -0.000030767 17 1 -0.000007107 -0.000105200 0.000037323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471735 RMS 0.000175050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000402715 RMS 0.000090220 Search for a local minimum. Step number 18 out of a maximum of 102 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 13 14 15 16 17 18 DE= -2.69D-05 DEPred=-9.05D-06 R= 2.97D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 5.0454D+00 3.4253D-01 Trust test= 2.97D+00 RLast= 1.14D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00272 0.00298 0.01007 0.01118 0.01943 Eigenvalues --- 0.03225 0.03402 0.03580 0.04509 0.05070 Eigenvalues --- 0.05388 0.05595 0.05787 0.06208 0.06639 Eigenvalues --- 0.06998 0.07233 0.07646 0.09062 0.10935 Eigenvalues --- 0.11558 0.12451 0.15814 0.16083 0.16711 Eigenvalues --- 0.18539 0.18856 0.21745 0.24170 0.27327 Eigenvalues --- 0.28628 0.29030 0.29830 0.30892 0.31866 Eigenvalues --- 0.31967 0.32022 0.32076 0.32107 0.32226 Eigenvalues --- 0.32251 0.32269 0.32551 0.36014 0.43145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 RFO step: Lambda=-1.68057988D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28992 -0.01730 -0.28837 -0.05595 0.07170 Iteration 1 RMS(Cart)= 0.00482435 RMS(Int)= 0.00002002 Iteration 2 RMS(Cart)= 0.00001430 RMS(Int)= 0.00001422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77803 0.00040 -0.00097 0.00115 0.00019 2.77822 R2 2.83614 0.00004 -0.00007 0.00119 0.00110 2.83724 R3 4.26668 -0.00017 -0.01234 -0.00089 -0.01325 4.25343 R4 2.80927 0.00002 0.00143 -0.00037 0.00106 2.81033 R5 2.85267 -0.00015 -0.00156 0.00038 -0.00115 2.85152 R6 3.89837 0.00010 0.00241 0.00142 0.00385 3.90222 R7 2.05492 0.00010 0.00002 0.00040 0.00042 2.05534 R8 2.92155 0.00005 0.00000 -0.00009 -0.00009 2.92146 R9 2.08030 0.00008 0.00019 0.00026 0.00044 2.08075 R10 2.06449 0.00012 0.00014 0.00036 0.00050 2.06499 R11 2.91896 0.00006 -0.00005 -0.00015 -0.00022 2.91874 R12 2.06219 0.00008 0.00016 0.00020 0.00036 2.06255 R13 2.06667 0.00006 0.00000 0.00016 0.00017 2.06684 R14 2.08790 -0.00004 0.00009 -0.00026 -0.00017 2.08773 R15 2.06651 0.00016 -0.00012 0.00055 0.00044 2.06695 R16 2.06276 0.00008 -0.00008 0.00037 0.00028 2.06305 R17 2.06655 0.00004 -0.00003 0.00027 0.00025 2.06680 R18 2.08134 0.00010 -0.00037 0.00031 -0.00006 2.08128 A1 1.89130 -0.00009 -0.00078 -0.00024 -0.00105 1.89024 A2 2.18581 0.00016 -0.00033 0.00038 0.00006 2.18587 A3 1.89720 -0.00017 0.00010 -0.00045 -0.00035 1.89685 A4 2.16526 -0.00008 -0.00024 -0.00043 -0.00067 2.16459 A5 1.89752 0.00017 0.00015 0.00079 0.00094 1.89845 A6 1.90347 0.00007 0.00043 -0.00004 0.00037 1.90384 A7 2.11187 0.00008 0.00129 0.00081 0.00206 2.11393 A8 1.94184 -0.00014 -0.00081 0.00032 -0.00049 1.94134 A9 2.13302 -0.00009 0.00128 -0.00017 0.00109 2.13411 A10 1.85521 0.00020 0.00020 -0.00032 -0.00011 1.85510 A11 1.82293 -0.00007 -0.00095 0.00029 -0.00066 1.82227 A12 1.84728 0.00004 -0.00012 -0.00062 -0.00075 1.84654 A13 1.97658 0.00001 0.00041 0.00075 0.00116 1.97774 A14 1.94548 0.00004 0.00153 -0.00209 -0.00057 1.94492 A15 1.99934 -0.00001 -0.00022 0.00114 0.00092 2.00026 A16 1.86782 -0.00000 -0.00056 0.00033 -0.00023 1.86758 A17 1.82082 0.00013 -0.00174 0.00064 -0.00116 1.81967 A18 1.96001 -0.00006 -0.00018 0.00068 0.00052 1.96054 A19 1.92637 -0.00007 0.00108 -0.00175 -0.00065 1.92572 A20 1.95872 -0.00003 0.00025 0.00073 0.00101 1.95973 A21 1.92089 -0.00002 0.00165 -0.00152 0.00014 1.92103 A22 1.87745 0.00004 -0.00095 0.00106 0.00010 1.87755 A23 1.85467 -0.00007 -0.00107 0.00010 -0.00104 1.85363 A24 1.81237 0.00012 -0.00015 0.00130 0.00118 1.81355 A25 1.98320 -0.00005 0.00073 -0.00072 0.00004 1.98324 A26 1.93471 0.00007 0.00076 -0.00057 0.00020 1.93491 A27 2.01807 0.00001 -0.00032 0.00019 -0.00010 2.01797 A28 1.85087 -0.00007 0.00012 -0.00020 -0.00010 1.85077 A29 1.97173 -0.00004 -0.00036 -0.00049 -0.00085 1.97088 A30 1.94815 -0.00005 -0.00062 -0.00017 -0.00079 1.94736 A31 1.86386 -0.00001 0.00096 0.00018 0.00114 1.86500 A32 1.92036 0.00006 -0.00072 0.00025 -0.00047 1.91989 A33 1.88928 -0.00001 0.00073 0.00021 0.00094 1.89022 A34 1.86553 0.00004 0.00015 0.00006 0.00021 1.86574 D1 -0.10954 0.00006 0.00404 -0.00030 0.00374 -0.10581 D2 -2.72668 -0.00002 -0.00154 -0.00128 -0.00282 -2.72950 D3 2.73769 0.00002 -0.00081 -0.00137 -0.00217 2.73552 D4 0.12055 -0.00007 -0.00639 -0.00235 -0.00873 0.11182 D5 -0.19958 -0.00008 -0.00854 0.00117 -0.00736 -0.20695 D6 1.84218 0.00003 -0.00821 0.00116 -0.00704 1.83513 D7 -2.43838 -0.00000 -0.00782 0.00136 -0.00644 -2.44482 D8 0.96962 -0.00008 -0.00385 0.00176 -0.00210 0.96752 D9 3.01138 0.00003 -0.00352 0.00175 -0.00178 3.00960 D10 -1.26917 -0.00000 -0.00312 0.00195 -0.00118 -1.27035 D11 -3.05109 -0.00009 -0.00376 0.00206 -0.00169 -3.05278 D12 -1.00933 0.00002 -0.00342 0.00205 -0.00138 -1.01070 D13 0.99331 -0.00001 -0.00303 0.00225 -0.00077 0.99253 D14 0.43367 0.00006 -0.00477 0.00155 -0.00321 0.43046 D15 2.60872 0.00007 -0.00650 0.00137 -0.00512 2.60360 D16 -1.64139 0.00009 -0.00608 0.00145 -0.00462 -1.64601 D17 -3.04674 0.00001 -0.01042 0.00038 -0.01005 -3.05679 D18 -0.87169 0.00003 -0.01215 0.00020 -0.01195 -0.88365 D19 1.16138 0.00005 -0.01173 0.00028 -0.01145 1.14993 D20 -0.78439 -0.00013 -0.01034 0.00017 -0.01017 -0.79457 D21 1.39066 -0.00012 -0.01207 -0.00001 -0.01208 1.37858 D22 -2.85945 -0.00010 -0.01165 0.00007 -0.01158 -2.87103 D23 0.37108 -0.00003 0.00207 -0.00066 0.00142 0.37249 D24 -1.68443 -0.00006 0.00084 0.00184 0.00268 -1.68174 D25 2.55780 -0.00009 0.00138 0.00143 0.00282 2.56062 D26 -1.08703 0.00018 0.00839 0.00039 0.00877 -1.07827 D27 3.14065 0.00015 0.00716 0.00289 0.01003 -3.13250 D28 1.09970 0.00012 0.00770 0.00248 0.01016 1.10986 D29 2.98062 0.00011 0.00772 0.00068 0.00841 2.98903 D30 0.92511 0.00009 0.00649 0.00318 0.00968 0.93480 D31 -1.11584 0.00006 0.00703 0.00277 0.00981 -1.10603 D32 -0.47800 -0.00006 -0.00694 0.00116 -0.00577 -0.48377 D33 -2.60352 -0.00007 -0.00603 -0.00052 -0.00654 -2.61006 D34 1.58487 -0.00003 -0.00545 -0.00112 -0.00657 1.57830 D35 1.50892 -0.00003 -0.00690 -0.00036 -0.00726 1.50166 D36 -0.61660 -0.00005 -0.00600 -0.00204 -0.00803 -0.62463 D37 -2.71140 -0.00001 -0.00541 -0.00264 -0.00805 -2.71946 D38 -2.65025 -0.00001 -0.00662 -0.00070 -0.00733 -2.65758 D39 1.50741 -0.00003 -0.00572 -0.00238 -0.00810 1.49931 D40 -0.58739 0.00001 -0.00514 -0.00298 -0.00812 -0.59551 D41 0.42004 0.00009 0.00944 -0.00144 0.00799 0.42802 D42 -1.53817 -0.00005 0.00981 -0.00275 0.00707 -1.53110 D43 2.63813 -0.00002 0.00930 -0.00217 0.00712 2.64525 D44 2.54641 0.00009 0.00825 0.00020 0.00844 2.55485 D45 0.58820 -0.00005 0.00862 -0.00110 0.00752 0.59572 D46 -1.51868 -0.00003 0.00811 -0.00053 0.00757 -1.51111 D47 -1.64658 0.00011 0.00833 0.00099 0.00932 -1.63725 D48 2.67840 -0.00004 0.00870 -0.00031 0.00840 2.68680 D49 0.57152 -0.00001 0.00819 0.00026 0.00845 0.57997 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.016936 0.001800 NO RMS Displacement 0.004825 0.001200 NO Predicted change in Energy=-8.393771D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073049 -0.416817 0.210370 2 6 0 0.071628 -0.156451 1.657302 3 6 0 1.480668 -0.281881 2.182493 4 6 0 2.374529 -0.085187 0.936562 5 6 0 1.497405 -0.565389 -0.240569 6 1 0 1.613514 -1.652442 -0.399861 7 1 0 1.702917 -0.094750 -1.206292 8 1 0 3.312100 -0.639495 1.007128 9 1 0 2.624613 0.972167 0.811284 10 1 0 1.562754 -1.305795 2.579040 11 1 0 1.696310 0.399277 3.009304 12 35 0 -0.261878 1.714901 0.850520 13 1 0 -0.798523 -0.384599 2.268647 14 6 0 -1.101855 -0.869021 -0.581312 15 1 0 -2.054209 -0.596766 -0.122238 16 1 0 -1.061870 -0.496592 -1.608873 17 1 0 -1.046071 -1.967586 -0.636548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470171 0.000000 3 C 2.426698 1.508957 0.000000 4 C 2.436010 2.414104 1.545969 0.000000 5 C 1.501403 2.408731 2.439648 1.544531 0.000000 6 H 2.066926 2.974445 2.926540 2.195782 1.104780 7 H 2.183376 3.296222 3.401216 2.245657 1.093781 8 H 3.343032 3.340168 2.205338 1.091456 2.203487 9 H 2.966623 2.916720 2.182076 1.093724 2.177400 10 H 2.936000 2.096199 1.101085 2.201499 2.915933 11 H 3.336917 2.185483 1.092746 2.234042 3.395853 12 Br 2.250819 2.064965 2.966101 3.193487 3.079817 13 H 2.235437 1.087638 2.283131 3.454325 3.405897 14 C 1.487161 2.626063 3.827894 3.873446 2.639025 15 H 2.160610 2.807102 4.231582 4.582192 3.553723 16 H 2.145705 3.473962 4.570017 4.296200 2.902909 17 H 2.091551 3.129090 4.144032 4.209347 2.931250 6 7 8 9 10 6 H 0.000000 7 H 1.756339 0.000000 8 H 2.427113 2.790241 0.000000 9 H 3.062313 2.461392 1.763078 0.000000 10 H 2.999432 3.976809 2.444397 3.072720 0.000000 11 H 3.979800 4.244450 2.774623 2.453821 1.763586 12 Br 4.052103 3.371310 4.282642 2.980775 3.929588 13 H 3.813959 4.291435 4.307392 3.960123 2.553542 14 C 2.831943 2.976045 4.696682 4.383589 4.156769 15 H 3.826710 3.942484 5.484028 5.022388 4.569687 16 H 3.155215 2.822693 5.098578 4.648072 5.008201 17 H 2.688629 3.374768 4.843465 4.920598 4.193320 11 12 13 14 15 11 H 0.000000 12 Br 3.197767 0.000000 13 H 2.717946 2.589782 0.000000 14 C 4.725550 3.071214 2.906706 0.000000 15 H 4.986486 3.082614 2.708891 1.091718 0.000000 16 H 5.453228 3.402837 3.888066 1.093702 1.790210 17 H 5.139546 4.048090 3.317723 1.101366 1.777640 16 17 16 H 0.000000 17 H 1.763375 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.483234 0.962480 0.104765 2 6 0 -0.325199 -0.117273 1.089936 3 6 0 -1.403781 -1.149020 0.868327 4 6 0 -1.855836 -0.925162 -0.593027 5 6 0 -1.568564 0.569569 -0.855385 6 1 0 -2.428549 1.194260 -0.554180 7 1 0 -1.351853 0.834300 -1.894284 8 1 0 -2.906722 -1.177594 -0.745324 9 1 0 -1.265214 -1.545788 -1.272895 10 1 0 -2.206399 -0.901318 1.580251 11 1 0 -1.080214 -2.168194 1.093457 12 35 0 1.270678 -0.417993 -0.185535 13 1 0 0.101115 0.075592 2.071780 14 6 0 0.022608 2.351687 0.265632 15 1 0 0.869488 2.419125 0.951266 16 1 0 0.284694 2.798345 -0.697691 17 1 0 -0.806021 2.947340 0.679854 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4075456 1.6543648 1.2518402 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 291 primitive gaussians, 140 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 533.4289807648 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 140 RedAO= T EigKep= 7.35D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/533547/Gau-29408.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 0.000314 0.000802 0.003276 Ang= 0.39 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) = -2806.08870927 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0065 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 -0.000386863 0.000022443 -0.000241947 2 6 0.000026621 -0.000250517 0.000415898 3 6 0.000092932 0.000168408 0.000103674 4 6 0.000052920 -0.000008972 -0.000029179 5 6 0.000150000 -0.000213952 0.000008795 6 1 0.000044816 0.000082242 -0.000059645 7 1 -0.000048788 0.000060637 0.000031240 8 1 -0.000059709 0.000006906 0.000025726 9 1 -0.000033524 0.000003636 -0.000002039 10 1 -0.000020240 -0.000037985 -0.000064500 11 1 -0.000028370 -0.000036325 -0.000028234 12 35 0.000049856 0.000147618 -0.000078972 13 1 0.000072203 0.000083085 0.000010533 14 6 0.000077403 0.000074268 -0.000211575 15 1 -0.000007635 -0.000066046 0.000001780 16 1 0.000034255 -0.000023180 0.000033941 17 1 -0.000015879 -0.000012264 0.000084502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415898 RMS 0.000118200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329855 RMS 0.000056658 Search for a local minimum. Step number 19 out of a maximum of 102 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 13 14 15 16 17 18 19 DE= -8.72D-06 DEPred=-8.39D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.40D-02 DXNew= 5.0454D+00 1.6210D-01 Trust test= 1.04D+00 RLast= 5.40D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00289 0.00319 0.00949 0.00987 0.01910 Eigenvalues --- 0.03180 0.03436 0.03501 0.04503 0.04906 Eigenvalues --- 0.05341 0.05596 0.05806 0.06173 0.06634 Eigenvalues --- 0.06982 0.07247 0.07650 0.08969 0.10911 Eigenvalues --- 0.11510 0.12499 0.15839 0.16062 0.16673 Eigenvalues --- 0.18046 0.18546 0.21707 0.23904 0.27314 Eigenvalues --- 0.28471 0.29012 0.29870 0.31064 0.31915 Eigenvalues --- 0.31964 0.32007 0.32066 0.32093 0.32212 Eigenvalues --- 0.32253 0.32268 0.32524 0.35994 0.40873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 RFO step: Lambda=-2.50334213D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29186 -0.38393 0.11315 -0.16326 0.11682 RFO-DIIS coefs: 0.02536 Iteration 1 RMS(Cart)= 0.00183969 RMS(Int)= 0.00002563 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00002548 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77822 0.00033 -0.00000 0.00057 0.00055 2.77877 R2 2.83724 0.00014 -0.00012 0.00076 0.00065 2.83789 R3 4.25343 0.00005 0.00054 -0.00199 -0.00144 4.25199 R4 2.81033 -0.00001 -0.00019 0.00031 0.00012 2.81045 R5 2.85152 0.00001 -0.00004 -0.00029 -0.00035 2.85117 R6 3.90222 0.00011 0.00041 0.00107 0.00147 3.90369 R7 2.05534 -0.00007 0.00044 -0.00062 -0.00019 2.05515 R8 2.92146 -0.00002 0.00020 0.00005 0.00026 2.92172 R9 2.08075 0.00001 0.00009 -0.00006 0.00004 2.08078 R10 2.06499 -0.00005 0.00045 -0.00060 -0.00016 2.06483 R11 2.91874 0.00001 0.00017 0.00006 0.00025 2.91899 R12 2.06255 -0.00005 0.00037 -0.00054 -0.00016 2.06239 R13 2.06684 -0.00000 0.00008 -0.00015 -0.00007 2.06676 R14 2.08773 -0.00007 -0.00001 -0.00038 -0.00039 2.08734 R15 2.06695 -0.00001 0.00054 -0.00049 0.00004 2.06699 R16 2.06305 -0.00001 0.00025 -0.00030 -0.00005 2.06300 R17 2.06680 -0.00004 0.00018 -0.00029 -0.00011 2.06669 R18 2.08128 0.00001 0.00034 -0.00042 -0.00009 2.08120 A1 1.89024 -0.00011 0.00016 -0.00043 -0.00019 1.89005 A2 2.18587 0.00020 0.00022 0.00032 0.00053 2.18640 A3 1.89685 -0.00005 -0.00110 -0.00006 -0.00116 1.89569 A4 2.16459 -0.00010 -0.00024 -0.00023 -0.00048 2.16412 A5 1.89845 0.00011 0.00062 0.00033 0.00096 1.89941 A6 1.90384 0.00002 -0.00013 0.00041 0.00033 1.90417 A7 2.11393 0.00004 0.00065 0.00006 0.00070 2.11464 A8 1.94134 -0.00002 -0.00014 0.00004 -0.00009 1.94125 A9 2.13411 -0.00004 -0.00050 0.00048 -0.00003 2.13408 A10 1.85510 0.00004 0.00017 -0.00066 -0.00049 1.85462 A11 1.82227 0.00000 0.00026 -0.00011 0.00022 1.82249 A12 1.84654 -0.00002 0.00038 -0.00083 -0.00048 1.84606 A13 1.97774 -0.00001 -0.00008 0.00020 0.00009 1.97783 A14 1.94492 -0.00001 -0.00024 0.00005 -0.00020 1.94472 A15 2.00026 0.00000 -0.00020 0.00043 0.00020 2.00045 A16 1.86758 0.00002 -0.00008 0.00016 0.00010 1.86768 A17 1.81967 0.00008 0.00001 0.00025 0.00039 1.82006 A18 1.96054 -0.00002 -0.00011 -0.00037 -0.00052 1.96002 A19 1.92572 -0.00005 0.00010 -0.00005 0.00002 1.92573 A20 1.95973 -0.00002 0.00021 -0.00029 -0.00012 1.95961 A21 1.92103 -0.00002 0.00026 -0.00008 0.00015 1.92118 A22 1.87755 0.00003 -0.00045 0.00052 0.00009 1.87764 A23 1.85363 0.00002 0.00019 -0.00015 0.00016 1.85380 A24 1.81355 0.00004 0.00132 0.00062 0.00193 1.81548 A25 1.98324 -0.00004 -0.00097 -0.00054 -0.00156 1.98168 A26 1.93491 0.00002 0.00070 0.00061 0.00131 1.93622 A27 2.01797 -0.00002 -0.00028 -0.00068 -0.00101 2.01696 A28 1.85077 -0.00000 -0.00078 0.00033 -0.00044 1.85033 A29 1.97088 0.00006 -0.00034 0.00055 0.00021 1.97109 A30 1.94736 -0.00002 -0.00011 0.00021 0.00010 1.94746 A31 1.86500 -0.00006 0.00003 -0.00043 -0.00040 1.86460 A32 1.91989 0.00002 0.00033 -0.00020 0.00013 1.92002 A33 1.89022 -0.00004 -0.00010 -0.00014 -0.00024 1.88998 A34 1.86574 0.00005 0.00019 -0.00003 0.00017 1.86591 D1 -0.10581 0.00003 -0.00126 0.00070 -0.00056 -0.10637 D2 -2.72950 -0.00001 -0.00117 -0.00116 -0.00233 -2.73184 D3 2.73552 -0.00001 -0.00060 -0.00053 -0.00115 2.73437 D4 0.11182 -0.00004 -0.00052 -0.00239 -0.00292 0.10890 D5 -0.20695 -0.00000 0.00219 -0.00066 0.00151 -0.20543 D6 1.83513 0.00004 0.00371 0.00024 0.00393 1.83906 D7 -2.44482 0.00003 0.00310 0.00074 0.00381 -2.44100 D8 0.96752 -0.00004 0.00199 0.00021 0.00220 0.96972 D9 3.00960 0.00000 0.00350 0.00111 0.00462 3.01422 D10 -1.27035 -0.00000 0.00289 0.00161 0.00450 -1.26585 D11 -3.05278 -0.00004 0.00145 0.00043 0.00188 -3.05090 D12 -1.01070 0.00000 0.00296 0.00133 0.00430 -1.00641 D13 0.99253 0.00000 0.00235 0.00183 0.00418 0.99671 D14 0.43046 0.00002 -0.00103 0.00249 0.00146 0.43191 D15 2.60360 0.00006 -0.00093 0.00281 0.00187 2.60548 D16 -1.64601 0.00007 -0.00073 0.00263 0.00189 -1.64411 D17 -3.05679 -0.00001 -0.00020 0.00107 0.00087 -3.05592 D18 -0.88365 0.00004 -0.00010 0.00138 0.00129 -0.88236 D19 1.14993 0.00004 0.00010 0.00120 0.00131 1.15124 D20 -0.79457 -0.00007 -0.00144 0.00113 -0.00032 -0.79488 D21 1.37858 -0.00003 -0.00134 0.00144 0.00010 1.37868 D22 -2.87103 -0.00002 -0.00115 0.00127 0.00012 -2.87091 D23 0.37249 -0.00004 -0.00017 -0.00046 -0.00062 0.37188 D24 -1.68174 -0.00002 -0.00020 -0.00010 -0.00029 -1.68203 D25 2.56062 -0.00003 -0.00030 0.00013 -0.00015 2.56047 D26 -1.07827 0.00005 -0.00021 0.00076 0.00056 -1.07771 D27 -3.13250 0.00006 -0.00023 0.00113 0.00089 -3.13161 D28 1.10986 0.00005 -0.00033 0.00135 0.00103 1.11089 D29 2.98903 0.00003 0.00017 0.00127 0.00144 2.99047 D30 0.93480 0.00004 0.00014 0.00163 0.00177 0.93656 D31 -1.10603 0.00003 0.00004 0.00186 0.00190 -1.10412 D32 -0.48377 0.00001 0.00150 -0.00001 0.00148 -0.48229 D33 -2.61006 -0.00001 0.00129 0.00038 0.00166 -2.60840 D34 1.57830 -0.00000 0.00186 0.00001 0.00188 1.58018 D35 1.50166 -0.00001 0.00197 -0.00102 0.00096 1.50262 D36 -0.62463 -0.00003 0.00176 -0.00062 0.00114 -0.62349 D37 -2.71946 -0.00002 0.00233 -0.00100 0.00136 -2.71810 D38 -2.65758 0.00001 0.00154 -0.00046 0.00108 -2.65651 D39 1.49931 -0.00000 0.00134 -0.00006 0.00126 1.50057 D40 -0.59551 0.00000 0.00191 -0.00043 0.00148 -0.59404 D41 0.42802 0.00001 -0.00229 0.00043 -0.00186 0.42616 D42 -1.53110 -0.00005 -0.00431 -0.00050 -0.00482 -1.53592 D43 2.64525 -0.00005 -0.00362 -0.00091 -0.00453 2.64072 D44 2.55485 0.00002 -0.00230 -0.00002 -0.00231 2.55254 D45 0.59572 -0.00004 -0.00431 -0.00096 -0.00527 0.59046 D46 -1.51111 -0.00003 -0.00363 -0.00136 -0.00497 -1.51609 D47 -1.63725 0.00003 -0.00255 0.00039 -0.00217 -1.63942 D48 2.68680 -0.00003 -0.00456 -0.00055 -0.00513 2.68168 D49 0.57997 -0.00002 -0.00388 -0.00095 -0.00483 0.57513 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.009186 0.001800 NO RMS Displacement 0.001840 0.001200 NO Predicted change in Energy=-1.057024D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072520 -0.416649 0.210570 2 6 0 0.071620 -0.156254 1.657790 3 6 0 1.480491 -0.281745 2.182894 4 6 0 2.374681 -0.086086 0.936865 5 6 0 1.497157 -0.564591 -0.240833 6 1 0 1.614509 -1.650617 -0.404722 7 1 0 1.701488 -0.090080 -1.204936 8 1 0 3.311106 -0.642125 1.007684 9 1 0 2.626695 0.970824 0.812055 10 1 0 1.561927 -1.305663 2.579615 11 1 0 1.696321 0.399445 3.009519 12 35 0 -0.261032 1.715097 0.848662 13 1 0 -0.798490 -0.382516 2.269718 14 6 0 -1.101968 -0.870045 -0.581168 15 1 0 -2.054685 -0.597739 -0.122937 16 1 0 -1.061573 -0.499054 -1.609170 17 1 0 -1.045688 -1.968626 -0.634652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470460 0.000000 3 C 2.427065 1.508774 0.000000 4 C 2.436539 2.414279 1.546106 0.000000 5 C 1.501746 2.409080 2.440232 1.544665 0.000000 6 H 2.068573 2.977849 2.930448 2.196696 1.104574 7 H 2.182623 3.294852 3.400436 2.245109 1.093803 8 H 3.342854 3.339607 2.205026 1.091369 2.203456 9 H 2.968278 2.917873 2.182180 1.093685 2.177597 10 H 2.936163 2.095690 1.101103 2.201492 2.916901 11 H 3.337193 2.185321 1.092663 2.234235 3.396148 12 Br 2.250058 2.065745 2.966556 3.193591 3.078182 13 H 2.236048 1.087540 2.282860 3.454473 3.406760 14 C 1.487225 2.626735 3.828215 3.873771 2.639049 15 H 2.160792 2.808393 4.232514 4.583040 3.553952 16 H 2.145789 3.474862 4.570455 4.296589 2.902368 17 H 2.091273 3.128636 4.143153 4.208628 2.931291 6 7 8 9 10 6 H 0.000000 7 H 1.755900 0.000000 8 H 2.427012 2.791292 0.000000 9 H 3.062191 2.459629 1.763035 0.000000 10 H 3.004668 3.977430 2.443538 3.072523 0.000000 11 H 3.983276 4.242793 2.774841 2.453756 1.763597 12 Br 4.051748 3.365622 4.282751 2.982323 3.929933 13 H 3.818806 4.290528 4.306844 3.960834 2.553391 14 C 2.831903 2.976037 4.695915 4.385521 4.156519 15 H 3.827655 3.941735 5.483793 5.024930 4.569992 16 H 3.152493 2.822263 5.097913 4.650397 5.007923 17 H 2.688987 3.376557 4.841335 4.921354 4.191741 11 12 13 14 15 11 H 0.000000 12 Br 3.198668 0.000000 13 H 2.717141 2.590027 0.000000 14 C 4.725998 3.071571 2.908149 0.000000 15 H 4.987655 3.083895 2.710930 1.091694 0.000000 16 H 5.453950 3.403567 3.889546 1.093643 1.790223 17 H 5.138712 4.047928 3.318466 1.101321 1.777430 16 17 16 H 0.000000 17 H 1.763400 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481840 0.962734 0.105012 2 6 0 -0.325977 -0.117281 1.090672 3 6 0 -1.405190 -1.147983 0.868519 4 6 0 -1.856718 -0.923819 -0.593096 5 6 0 -1.566390 0.570236 -0.856727 6 1 0 -2.426116 1.197557 -0.561055 7 1 0 -1.344950 0.831897 -1.895430 8 1 0 -2.908146 -1.174003 -0.744735 9 1 0 -1.267704 -1.546312 -1.272588 10 1 0 -2.207780 -0.899079 1.580084 11 1 0 -1.082820 -2.167355 1.094064 12 35 0 1.270231 -0.418799 -0.185459 13 1 0 0.100949 0.074155 2.072420 14 6 0 0.023931 2.352008 0.266103 15 1 0 0.870566 2.419670 0.951979 16 1 0 0.285956 2.798925 -0.697050 17 1 0 -0.804938 2.947143 0.680470 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4065798 1.6544822 1.2520701 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 291 primitive gaussians, 140 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 533.4130141869 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 140 RedAO= T EigKep= 7.35D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/533547/Gau-29408.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000040 0.000175 0.000384 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2806.08871117 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0065 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 -0.000241839 0.000016570 -0.000065406 2 6 0.000024999 -0.000143754 0.000194388 3 6 0.000086889 0.000086883 -0.000026763 4 6 -0.000044543 -0.000054564 0.000016399 5 6 0.000104843 -0.000034633 -0.000062575 6 1 0.000001141 0.000019903 0.000027759 7 1 -0.000008175 0.000034479 0.000008640 8 1 0.000004282 -0.000003176 0.000008151 9 1 -0.000038434 0.000015711 -0.000003296 10 1 -0.000006294 -0.000034391 -0.000039258 11 1 -0.000012606 -0.000004462 0.000009660 12 35 0.000029300 0.000077867 -0.000052852 13 1 0.000003604 0.000033013 0.000006505 14 6 0.000093496 0.000077791 -0.000110204 15 1 -0.000018372 -0.000037625 0.000012841 16 1 0.000039396 -0.000004265 0.000010391 17 1 -0.000017687 -0.000045346 0.000065620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241839 RMS 0.000064883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120138 RMS 0.000029770 Search for a local minimum. Step number 20 out of a maximum of 102 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 13 14 15 16 17 18 19 20 DE= -1.91D-06 DEPred=-1.06D-06 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D+00 5.6512D-02 Trust test= 1.80D+00 RLast= 1.88D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00282 0.00354 0.00643 0.00979 0.01888 Eigenvalues --- 0.03217 0.03410 0.03453 0.04554 0.05045 Eigenvalues --- 0.05381 0.05575 0.05801 0.06104 0.06640 Eigenvalues --- 0.06985 0.07259 0.07682 0.08937 0.10860 Eigenvalues --- 0.11432 0.12047 0.15870 0.16060 0.16619 Eigenvalues --- 0.17679 0.18400 0.21848 0.23871 0.26869 Eigenvalues --- 0.27886 0.29132 0.29933 0.30853 0.31868 Eigenvalues --- 0.31961 0.31989 0.32067 0.32085 0.32254 Eigenvalues --- 0.32262 0.32398 0.32594 0.36224 0.36537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 RFO step: Lambda=-1.54881938D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.56385 -1.49977 -0.35159 0.39261 -0.05877 RFO-DIIS coefs: 0.01691 -0.06324 Iteration 1 RMS(Cart)= 0.00213959 RMS(Int)= 0.00001005 Iteration 2 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000902 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77877 0.00012 -0.00029 0.00053 0.00025 2.77902 R2 2.83789 0.00007 0.00081 0.00006 0.00087 2.83876 R3 4.25199 0.00002 -0.00209 -0.00068 -0.00276 4.24924 R4 2.81045 -0.00006 -0.00005 -0.00010 -0.00015 2.81029 R5 2.85117 0.00001 -0.00028 0.00005 -0.00023 2.85094 R6 3.90369 0.00006 0.00190 0.00005 0.00192 3.90561 R7 2.05515 -0.00001 -0.00022 0.00020 -0.00002 2.05514 R8 2.92172 -0.00006 -0.00011 -0.00015 -0.00026 2.92145 R9 2.08078 0.00002 0.00015 0.00005 0.00020 2.08098 R10 2.06483 0.00000 -0.00022 0.00019 -0.00003 2.06480 R11 2.91899 -0.00003 0.00013 -0.00029 -0.00015 2.91884 R12 2.06239 0.00001 -0.00037 0.00037 0.00000 2.06239 R13 2.06676 0.00001 0.00015 -0.00012 0.00003 2.06679 R14 2.08734 -0.00002 -0.00031 0.00008 -0.00023 2.08711 R15 2.06699 0.00001 -0.00013 0.00013 0.00001 2.06700 R16 2.06300 0.00001 -0.00002 0.00009 0.00007 2.06307 R17 2.06669 -0.00001 -0.00019 0.00009 -0.00010 2.06659 R18 2.08120 0.00004 -0.00003 0.00019 0.00016 2.08135 A1 1.89005 -0.00004 -0.00031 0.00008 -0.00025 1.88980 A2 2.18640 0.00011 0.00099 -0.00024 0.00071 2.18711 A3 1.89569 -0.00003 -0.00040 -0.00031 -0.00070 1.89499 A4 2.16412 -0.00007 -0.00110 0.00015 -0.00097 2.16315 A5 1.89941 0.00006 0.00113 0.00013 0.00125 1.90066 A6 1.90417 -0.00001 0.00036 -0.00041 -0.00005 1.90412 A7 2.11464 0.00002 0.00110 -0.00039 0.00070 2.11534 A8 1.94125 -0.00002 0.00019 -0.00000 0.00019 1.94144 A9 2.13408 0.00001 -0.00027 0.00064 0.00036 2.13444 A10 1.85462 0.00002 -0.00074 0.00028 -0.00046 1.85416 A11 1.82249 0.00001 -0.00013 0.00022 0.00007 1.82256 A12 1.84606 -0.00001 -0.00121 0.00033 -0.00087 1.84519 A13 1.97783 -0.00001 0.00071 -0.00039 0.00032 1.97816 A14 1.94472 -0.00001 -0.00043 -0.00009 -0.00053 1.94419 A15 2.00045 0.00000 0.00044 0.00012 0.00056 2.00102 A16 1.86768 0.00001 0.00046 -0.00016 0.00029 1.86797 A17 1.82006 0.00005 -0.00005 0.00004 -0.00001 1.82005 A18 1.96002 -0.00001 0.00022 -0.00010 0.00013 1.96014 A19 1.92573 -0.00002 -0.00079 0.00036 -0.00043 1.92531 A20 1.95961 -0.00001 0.00035 -0.00006 0.00029 1.95990 A21 1.92118 -0.00002 -0.00050 0.00012 -0.00038 1.92081 A22 1.87764 0.00002 0.00069 -0.00033 0.00036 1.87799 A23 1.85380 -0.00000 -0.00027 0.00002 -0.00023 1.85357 A24 1.81548 0.00001 0.00056 -0.00011 0.00043 1.81591 A25 1.98168 -0.00001 -0.00068 0.00023 -0.00046 1.98123 A26 1.93622 -0.00001 0.00064 -0.00047 0.00016 1.93638 A27 2.01696 -0.00001 -0.00074 0.00029 -0.00045 2.01651 A28 1.85033 0.00002 0.00067 -0.00003 0.00064 1.85097 A29 1.97109 0.00003 0.00041 -0.00008 0.00032 1.97141 A30 1.94746 -0.00004 0.00014 -0.00030 -0.00016 1.94731 A31 1.86460 -0.00003 -0.00077 0.00022 -0.00055 1.86405 A32 1.92002 0.00002 0.00020 0.00019 0.00039 1.92041 A33 1.88998 -0.00003 -0.00060 -0.00010 -0.00070 1.88928 A34 1.86591 0.00004 0.00059 0.00008 0.00067 1.86658 D1 -0.10637 0.00002 0.00023 -0.00029 -0.00005 -0.10642 D2 -2.73184 -0.00001 -0.00176 -0.00020 -0.00196 -2.73380 D3 2.73437 -0.00001 -0.00167 -0.00033 -0.00200 2.73237 D4 0.10890 -0.00003 -0.00365 -0.00024 -0.00391 0.10499 D5 -0.20543 0.00000 -0.00067 0.00024 -0.00044 -0.20587 D6 1.83906 -0.00000 0.00018 -0.00033 -0.00015 1.83891 D7 -2.44100 0.00002 0.00099 -0.00033 0.00065 -2.44035 D8 0.96972 -0.00000 0.00055 0.00037 0.00094 0.97066 D9 3.01422 -0.00001 0.00140 -0.00020 0.00122 3.01544 D10 -1.26585 0.00001 0.00221 -0.00019 0.00203 -1.26382 D11 -3.05090 -0.00001 0.00078 0.00036 0.00113 -3.04978 D12 -1.00641 -0.00002 0.00163 -0.00021 0.00141 -1.00500 D13 0.99671 0.00000 0.00244 -0.00021 0.00221 0.99892 D14 0.43191 0.00001 0.00556 0.00041 0.00597 0.43789 D15 2.60548 0.00004 0.00624 0.00037 0.00661 2.61209 D16 -1.64411 0.00005 0.00657 0.00044 0.00701 -1.63710 D17 -3.05592 -0.00000 0.00356 0.00035 0.00391 -3.05201 D18 -0.88236 0.00003 0.00424 0.00031 0.00455 -0.87780 D19 1.15124 0.00004 0.00457 0.00037 0.00495 1.15619 D20 -0.79488 -0.00005 0.00315 0.00015 0.00329 -0.79159 D21 1.37868 -0.00002 0.00383 0.00011 0.00394 1.38261 D22 -2.87091 -0.00001 0.00417 0.00018 0.00433 -2.86658 D23 0.37188 -0.00002 0.00033 0.00024 0.00057 0.37245 D24 -1.68203 -0.00001 0.00141 0.00011 0.00151 -1.68052 D25 2.56047 -0.00001 0.00123 0.00030 0.00153 2.56199 D26 -1.07771 0.00002 0.00167 0.00082 0.00248 -1.07523 D27 -3.13161 0.00004 0.00274 0.00068 0.00342 -3.12819 D28 1.11089 0.00003 0.00256 0.00088 0.00344 1.11432 D29 2.99047 0.00000 0.00285 -0.00022 0.00262 2.99310 D30 0.93656 0.00002 0.00392 -0.00035 0.00357 0.94013 D31 -1.10412 0.00001 0.00374 -0.00016 0.00358 -1.10054 D32 -0.48229 0.00000 -0.00069 -0.00019 -0.00089 -0.48318 D33 -2.60840 -0.00001 -0.00121 -0.00009 -0.00131 -2.60970 D34 1.58018 -0.00001 -0.00169 0.00015 -0.00155 1.57863 D35 1.50262 -0.00001 -0.00237 0.00027 -0.00211 1.50051 D36 -0.62349 -0.00002 -0.00289 0.00037 -0.00252 -0.62601 D37 -2.71810 -0.00002 -0.00337 0.00061 -0.00276 -2.72086 D38 -2.65651 0.00001 -0.00177 0.00007 -0.00171 -2.65821 D39 1.50057 -0.00000 -0.00229 0.00016 -0.00212 1.49845 D40 -0.59404 -0.00000 -0.00277 0.00040 -0.00237 -0.59640 D41 0.42616 -0.00000 0.00084 -0.00008 0.00077 0.42693 D42 -1.53592 -0.00000 0.00004 0.00027 0.00031 -1.53562 D43 2.64072 -0.00002 -0.00081 0.00047 -0.00035 2.64037 D44 2.55254 0.00001 0.00127 -0.00020 0.00107 2.55361 D45 0.59046 0.00000 0.00047 0.00014 0.00061 0.59107 D46 -1.51609 -0.00001 -0.00038 0.00034 -0.00004 -1.51613 D47 -1.63942 0.00001 0.00204 -0.00058 0.00146 -1.63797 D48 2.68168 0.00001 0.00123 -0.00024 0.00099 2.68267 D49 0.57513 -0.00000 0.00038 -0.00004 0.00034 0.57548 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.010548 0.001800 NO RMS Displacement 0.002139 0.001200 NO Predicted change in Energy=-5.402557D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071956 -0.415696 0.210905 2 6 0 0.071740 -0.156338 1.658447 3 6 0 1.480682 -0.282765 2.182778 4 6 0 2.374420 -0.085730 0.936816 5 6 0 1.496914 -0.563775 -0.240977 6 1 0 1.614413 -1.649544 -0.405622 7 1 0 1.700907 -0.087924 -1.204495 8 1 0 3.311364 -0.640969 1.007072 9 1 0 2.625077 0.971604 0.812745 10 1 0 1.561477 -1.307790 2.577060 11 1 0 1.697012 0.396525 3.010813 12 35 0 -0.259950 1.715338 0.847086 13 1 0 -0.798467 -0.380819 2.270878 14 6 0 -1.101757 -0.870347 -0.581109 15 1 0 -2.055070 -0.595043 -0.125831 16 1 0 -1.058552 -0.503804 -1.610538 17 1 0 -1.047086 -1.969347 -0.629070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470593 0.000000 3 C 2.427028 1.508650 0.000000 4 C 2.436630 2.414141 1.545967 0.000000 5 C 1.502208 2.409343 2.440044 1.544584 0.000000 6 H 2.069217 2.978235 2.930151 2.196648 1.104449 7 H 2.182721 3.294738 3.400012 2.244735 1.093807 8 H 3.343411 3.339809 2.204993 1.091371 2.203591 9 H 2.967363 2.916675 2.181759 1.093699 2.177262 10 H 2.934824 2.094996 1.101209 2.201069 2.915314 11 H 3.337663 2.185420 1.092646 2.234483 3.396520 12 Br 2.248599 2.066760 2.967540 3.192461 3.076493 13 H 2.236591 1.087531 2.282958 3.454565 3.407589 14 C 1.487143 2.627263 3.827965 3.873439 2.638705 15 H 2.160970 2.810592 4.234233 4.583557 3.553987 16 H 2.145569 3.476284 4.570100 4.295241 2.899948 17 H 2.090848 3.125941 4.140128 4.207935 2.932266 6 7 8 9 10 6 H 0.000000 7 H 1.756228 0.000000 8 H 2.427461 2.791139 0.000000 9 H 3.062071 2.458851 1.763278 0.000000 10 H 3.002663 3.975885 2.443689 3.072407 0.000000 11 H 3.983120 4.243056 2.774437 2.454286 1.763859 12 Br 4.050302 3.362394 4.281596 2.979547 3.930612 13 H 3.820380 4.290789 4.307621 3.959275 2.553891 14 C 2.831170 2.975856 4.695803 4.384621 4.154299 15 H 3.828232 3.940564 5.484905 5.023851 4.570890 16 H 3.147901 2.820007 5.095769 4.649543 5.004690 17 H 2.689941 3.379694 4.841243 4.920651 4.185873 11 12 13 14 15 11 H 0.000000 12 Br 3.201669 0.000000 13 H 2.716466 2.590572 0.000000 14 C 4.726518 3.071506 2.909545 0.000000 15 H 4.989976 3.083323 2.714618 1.091731 0.000000 16 H 5.455329 3.406211 3.892064 1.093593 1.790455 17 H 5.135774 4.046668 3.315860 1.101404 1.777074 16 17 16 H 0.000000 17 H 1.763867 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.480070 0.962575 0.104931 2 6 0 -0.327106 -0.117097 1.091620 3 6 0 -1.407483 -1.146228 0.868684 4 6 0 -1.856133 -0.922995 -0.593812 5 6 0 -1.564245 0.570548 -0.858140 6 1 0 -2.423747 1.198846 -0.564361 7 1 0 -1.340434 0.830658 -1.896729 8 1 0 -2.907346 -1.172905 -0.747389 9 1 0 -1.265633 -1.546173 -1.271409 10 1 0 -2.210900 -0.893940 1.578284 11 1 0 -1.087750 -2.165867 1.096683 12 35 0 1.269769 -0.419501 -0.185110 13 1 0 0.100323 0.073286 2.073344 14 6 0 0.025020 2.352032 0.265833 15 1 0 0.873670 2.420085 0.949235 16 1 0 0.283162 2.800137 -0.697759 17 1 0 -0.803179 2.945406 0.684265 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4062564 1.6548380 1.2526250 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 291 primitive gaussians, 140 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 533.4453540285 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 140 RedAO= T EigKep= 7.35D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/533547/Gau-29408.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000133 0.000271 0.000328 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2806.08871224 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0065 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 -0.000020971 0.000004211 -0.000026700 2 6 0.000007388 -0.000041989 0.000025787 3 6 0.000030836 0.000004676 -0.000028912 4 6 -0.000044496 0.000009868 0.000010754 5 6 -0.000007422 0.000018015 0.000006040 6 1 0.000003991 -0.000011154 -0.000000892 7 1 -0.000007602 -0.000010486 0.000004064 8 1 0.000001245 0.000006529 0.000001952 9 1 0.000020404 -0.000002184 0.000007584 10 1 0.000002689 0.000012475 0.000007864 11 1 -0.000000213 -0.000000244 0.000009590 12 35 0.000013337 0.000023476 0.000011399 13 1 -0.000000341 0.000005684 -0.000013795 14 6 0.000007521 0.000004854 -0.000029164 15 1 0.000001151 -0.000010335 0.000002831 16 1 0.000003034 -0.000009203 0.000003009 17 1 -0.000010549 -0.000004192 0.000008589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044496 RMS 0.000015129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026405 RMS 0.000007595 Search for a local minimum. Step number 21 out of a maximum of 102 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 13 14 15 16 17 18 19 20 21 DE= -1.07D-06 DEPred=-5.40D-07 R= 1.98D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 5.0454D+00 6.0239D-02 Trust test= 1.98D+00 RLast= 2.01D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00245 0.00294 0.00685 0.00977 0.01853 Eigenvalues --- 0.03224 0.03440 0.03499 0.04569 0.05068 Eigenvalues --- 0.05383 0.05491 0.05721 0.05971 0.06633 Eigenvalues --- 0.06984 0.07270 0.07661 0.08999 0.10825 Eigenvalues --- 0.11305 0.11755 0.15886 0.16087 0.16347 Eigenvalues --- 0.17614 0.18364 0.21802 0.23867 0.26669 Eigenvalues --- 0.27829 0.29089 0.29923 0.30493 0.31890 Eigenvalues --- 0.31970 0.32027 0.32080 0.32116 0.32253 Eigenvalues --- 0.32261 0.32375 0.32565 0.36060 0.37939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 RFO step: Lambda=-8.15346939D-08. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.10771 -0.00413 -0.26494 0.17974 0.01359 RFO-DIIS coefs: -0.01507 -0.01690 0.00000 Iteration 1 RMS(Cart)= 0.00042075 RMS(Int)= 0.00000392 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77902 0.00001 -0.00012 0.00012 0.00001 2.77903 R2 2.83876 -0.00001 0.00000 -0.00005 -0.00005 2.83871 R3 4.24924 0.00002 0.00007 0.00016 0.00023 4.24947 R4 2.81029 0.00001 -0.00000 -0.00000 -0.00001 2.81029 R5 2.85094 0.00001 -0.00004 0.00007 0.00004 2.85098 R6 3.90561 0.00001 0.00001 0.00006 0.00007 3.90568 R7 2.05514 -0.00001 -0.00012 0.00011 -0.00001 2.05513 R8 2.92145 -0.00003 -0.00005 -0.00007 -0.00012 2.92133 R9 2.08098 -0.00001 -0.00002 0.00000 -0.00002 2.08097 R10 2.06480 0.00001 -0.00012 0.00015 0.00003 2.06484 R11 2.91884 0.00001 -0.00000 0.00002 0.00001 2.91885 R12 2.06239 -0.00000 -0.00010 0.00011 0.00001 2.06240 R13 2.06679 0.00000 -0.00002 0.00002 0.00001 2.06680 R14 2.08711 0.00001 -0.00001 0.00006 0.00005 2.08716 R15 2.06700 -0.00001 -0.00014 0.00011 -0.00003 2.06697 R16 2.06307 -0.00000 -0.00007 0.00007 0.00000 2.06308 R17 2.06659 -0.00001 -0.00008 0.00005 -0.00002 2.06657 R18 2.08135 0.00000 -0.00005 0.00009 0.00004 2.08140 A1 1.88980 -0.00001 0.00000 -0.00007 -0.00009 1.88971 A2 2.18711 0.00001 0.00008 0.00001 0.00009 2.18720 A3 1.89499 -0.00002 0.00008 -0.00009 -0.00002 1.89497 A4 2.16315 -0.00000 -0.00009 0.00002 -0.00006 2.16308 A5 1.90066 0.00002 0.00003 0.00019 0.00022 1.90088 A6 1.90412 0.00001 0.00002 0.00004 0.00006 1.90418 A7 2.11534 -0.00001 -0.00007 0.00004 -0.00003 2.11530 A8 1.94144 -0.00002 0.00004 -0.00025 -0.00021 1.94122 A9 2.13444 0.00001 0.00005 0.00004 0.00010 2.13453 A10 1.85416 0.00001 -0.00008 0.00002 -0.00006 1.85410 A11 1.82256 -0.00001 -0.00004 -0.00001 -0.00005 1.82251 A12 1.84519 0.00000 -0.00013 0.00016 0.00004 1.84523 A13 1.97816 0.00000 -0.00002 0.00003 0.00001 1.97817 A14 1.94419 0.00000 0.00017 -0.00013 0.00003 1.94423 A15 2.00102 0.00000 -0.00003 0.00006 0.00004 2.00105 A16 1.86797 -0.00001 0.00005 -0.00011 -0.00007 1.86791 A17 1.82005 0.00001 -0.00003 0.00003 -0.00002 1.82003 A18 1.96014 -0.00001 -0.00004 -0.00000 -0.00004 1.96010 A19 1.92531 0.00000 0.00008 -0.00004 0.00005 1.92536 A20 1.95990 0.00000 -0.00008 0.00007 -0.00000 1.95990 A21 1.92081 0.00000 0.00004 0.00010 0.00015 1.92095 A22 1.87799 -0.00001 0.00003 -0.00015 -0.00012 1.87787 A23 1.85357 0.00000 -0.00003 0.00006 0.00001 1.85357 A24 1.81591 0.00000 -0.00024 0.00017 -0.00007 1.81584 A25 1.98123 -0.00001 0.00008 -0.00008 0.00001 1.98124 A26 1.93638 0.00000 0.00003 -0.00009 -0.00007 1.93632 A27 2.01651 0.00000 -0.00008 0.00016 0.00008 2.01660 A28 1.85097 -0.00000 0.00023 -0.00021 0.00001 1.85098 A29 1.97141 0.00000 0.00018 -0.00016 0.00001 1.97142 A30 1.94731 0.00000 0.00005 0.00001 0.00006 1.94736 A31 1.86405 0.00000 -0.00017 0.00011 -0.00006 1.86399 A32 1.92041 0.00000 0.00001 0.00010 0.00011 1.92052 A33 1.88928 -0.00001 -0.00016 -0.00005 -0.00022 1.88906 A34 1.86658 -0.00000 0.00008 -0.00000 0.00008 1.86666 D1 -0.10642 0.00000 0.00004 0.00018 0.00023 -0.10620 D2 -2.73380 -0.00001 0.00003 -0.00005 -0.00002 -2.73382 D3 2.73237 0.00000 -0.00005 0.00005 -0.00000 2.73237 D4 0.10499 -0.00001 -0.00006 -0.00019 -0.00025 0.10474 D5 -0.20587 -0.00000 -0.00019 -0.00012 -0.00031 -0.20617 D6 1.83891 0.00000 -0.00029 -0.00012 -0.00041 1.83850 D7 -2.44035 -0.00000 -0.00012 -0.00031 -0.00043 -2.44078 D8 0.97066 -0.00001 -0.00019 -0.00019 -0.00038 0.97029 D9 3.01544 -0.00001 -0.00028 -0.00019 -0.00048 3.01496 D10 -1.26382 -0.00001 -0.00012 -0.00038 -0.00050 -1.26432 D11 -3.04978 -0.00000 -0.00014 0.00002 -0.00012 -3.04989 D12 -1.00500 0.00000 -0.00023 0.00001 -0.00022 -1.00522 D13 0.99892 -0.00000 -0.00006 -0.00017 -0.00024 0.99868 D14 0.43789 0.00000 0.00109 0.00011 0.00120 0.43909 D15 2.61209 0.00001 0.00128 0.00013 0.00141 2.61350 D16 -1.63710 0.00001 0.00130 0.00020 0.00150 -1.63560 D17 -3.05201 -0.00000 0.00101 -0.00006 0.00095 -3.05106 D18 -0.87780 0.00000 0.00120 -0.00004 0.00116 -0.87665 D19 1.15619 0.00001 0.00122 0.00002 0.00124 1.15743 D20 -0.79159 -0.00001 0.00108 0.00003 0.00111 -0.79049 D21 1.38261 -0.00000 0.00127 0.00005 0.00132 1.38393 D22 -2.86658 0.00000 0.00129 0.00011 0.00140 -2.86518 D23 0.37245 -0.00000 0.00012 -0.00017 -0.00004 0.37240 D24 -1.68052 -0.00000 0.00001 -0.00008 -0.00008 -1.68059 D25 2.56199 0.00000 0.00004 -0.00007 -0.00003 2.56197 D26 -1.07523 -0.00000 0.00005 -0.00013 -0.00008 -1.07530 D27 -3.12819 -0.00000 -0.00006 -0.00005 -0.00011 -3.12830 D28 1.11432 0.00000 -0.00003 -0.00003 -0.00006 1.11426 D29 2.99310 0.00000 0.00009 0.00007 0.00016 2.99326 D30 0.94013 -0.00000 -0.00003 0.00015 0.00013 0.94026 D31 -1.10054 0.00000 0.00001 0.00017 0.00018 -1.10036 D32 -0.48318 0.00000 -0.00023 0.00010 -0.00013 -0.48331 D33 -2.60970 -0.00000 -0.00009 -0.00000 -0.00009 -2.60980 D34 1.57863 0.00001 -0.00015 0.00021 0.00006 1.57869 D35 1.50051 0.00000 -0.00032 0.00022 -0.00010 1.50042 D36 -0.62601 -0.00000 -0.00018 0.00013 -0.00006 -0.62607 D37 -2.72086 0.00001 -0.00025 0.00034 0.00009 -2.72077 D38 -2.65821 -0.00000 -0.00015 0.00002 -0.00013 -2.65835 D39 1.49845 -0.00000 -0.00002 -0.00008 -0.00009 1.49835 D40 -0.59640 0.00001 -0.00008 0.00013 0.00005 -0.59635 D41 0.42693 0.00001 0.00026 0.00003 0.00029 0.42722 D42 -1.53562 0.00000 0.00054 -0.00015 0.00040 -1.53522 D43 2.64037 0.00000 0.00028 0.00009 0.00037 2.64074 D44 2.55361 0.00000 0.00015 0.00008 0.00023 2.55384 D45 0.59107 -0.00000 0.00043 -0.00010 0.00033 0.59140 D46 -1.51613 -0.00000 0.00017 0.00014 0.00031 -1.51582 D47 -1.63797 -0.00000 0.00016 0.00001 0.00017 -1.63780 D48 2.68267 -0.00000 0.00044 -0.00017 0.00027 2.68295 D49 0.57548 -0.00000 0.00018 0.00007 0.00025 0.57572 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001816 0.001800 NO RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-3.371356D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071895 -0.415618 0.210861 2 6 0 0.071771 -0.156558 1.658463 3 6 0 1.480770 -0.282882 2.182728 4 6 0 2.374334 -0.085530 0.936771 5 6 0 1.496836 -0.563699 -0.240987 6 1 0 1.614327 -1.649528 -0.405418 7 1 0 1.700806 -0.088039 -1.204589 8 1 0 3.311395 -0.640594 1.006938 9 1 0 2.624908 0.971843 0.812832 10 1 0 1.561746 -1.307932 2.576883 11 1 0 1.697054 0.396299 3.010888 12 35 0 -0.259832 1.715401 0.847625 13 1 0 -0.798447 -0.381087 2.270854 14 6 0 -1.101745 -0.870265 -0.581256 15 1 0 -2.055100 -0.594176 -0.126537 16 1 0 -1.057933 -0.504692 -1.610991 17 1 0 -1.047705 -1.969368 -0.628109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470600 0.000000 3 C 2.427099 1.508672 0.000000 4 C 2.436622 2.414059 1.545903 0.000000 5 C 1.502183 2.409251 2.439982 1.544591 0.000000 6 H 2.069162 2.977926 2.929856 2.196627 1.104475 7 H 2.182695 3.294771 3.400044 2.244787 1.093793 8 H 3.343459 3.339752 2.204910 1.091377 2.203601 9 H 2.967372 2.916658 2.181743 1.093703 2.177377 10 H 2.934952 2.095038 1.101201 2.201031 2.915217 11 H 3.337739 2.185463 1.092664 2.234464 3.396524 12 Br 2.248722 2.066797 2.967378 3.192198 3.076566 13 H 2.236573 1.087526 2.283032 3.454514 3.407495 14 C 1.487139 2.627329 3.828055 3.873414 2.638634 15 H 2.160978 2.810927 4.234617 4.583582 3.553910 16 H 2.145598 3.476602 4.570177 4.295025 2.899523 17 H 2.090816 3.125367 4.139834 4.208092 2.932654 6 7 8 9 10 6 H 0.000000 7 H 1.756246 0.000000 8 H 2.427496 2.791088 0.000000 9 H 3.062187 2.459127 1.763206 0.000000 10 H 3.002261 3.975803 2.443633 3.072388 0.000000 11 H 3.982887 4.243211 2.774357 2.454305 1.763823 12 Br 4.050350 3.362749 4.281327 2.979230 3.930524 13 H 3.820059 4.290786 4.307624 3.959243 2.554056 14 C 2.831116 2.975687 4.695841 4.384608 4.154465 15 H 3.828347 3.940203 5.485088 5.023675 4.571597 16 H 3.147226 2.819468 5.095395 4.649558 5.004618 17 H 2.690410 3.380242 4.841567 4.920886 4.185535 11 12 13 14 15 11 H 0.000000 12 Br 3.201427 0.000000 13 H 2.716524 2.590550 0.000000 14 C 4.726622 3.071838 2.909608 0.000000 15 H 4.990304 3.083200 2.715155 1.091733 0.000000 16 H 5.455593 3.407429 3.892472 1.093580 1.790518 17 H 5.135404 4.046734 3.314929 1.101427 1.776956 16 17 16 H 0.000000 17 H 1.763926 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.480392 0.962544 0.104865 2 6 0 -0.327086 -0.117024 1.091625 3 6 0 -1.406975 -1.146691 0.868659 4 6 0 -1.855559 -0.923690 -0.593824 5 6 0 -1.564495 0.570039 -0.858054 6 1 0 -2.424296 1.197822 -0.563952 7 1 0 -1.341051 0.830462 -1.896629 8 1 0 -2.906628 -1.174183 -0.747483 9 1 0 -1.264771 -1.546630 -1.271395 10 1 0 -2.210563 -0.894806 1.578196 11 1 0 -1.086790 -2.166187 1.096745 12 35 0 1.269904 -0.419174 -0.185080 13 1 0 0.100348 0.073577 2.073300 14 6 0 0.024025 2.352255 0.265645 15 1 0 0.873335 2.420639 0.948197 16 1 0 0.280727 2.800911 -0.698061 17 1 0 -0.804060 2.944901 0.685390 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4060664 1.6549297 1.2525937 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 291 primitive gaussians, 140 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 533.4419984888 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 140 RedAO= T EigKep= 7.35D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/533547/Gau-29408.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000018 -0.000010 -0.000184 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2806.08871230 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.0065 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 -0.000000081 -0.000011845 -0.000011141 2 6 -0.000009300 -0.000003899 0.000027283 3 6 0.000004790 -0.000002469 -0.000006847 4 6 -0.000004381 -0.000005031 -0.000002516 5 6 0.000004739 0.000022065 0.000007176 6 1 0.000003828 0.000000624 -0.000001409 7 1 -0.000001581 -0.000004784 -0.000001264 8 1 -0.000002414 0.000001804 -0.000002147 9 1 0.000005490 -0.000002960 -0.000002315 10 1 0.000003702 0.000004665 0.000004862 11 1 -0.000007223 -0.000002180 -0.000002733 12 35 0.000001421 0.000008920 -0.000002619 13 1 0.000002153 -0.000000486 -0.000006035 14 6 -0.000001673 -0.000004902 -0.000004392 15 1 0.000001340 -0.000001523 -0.000000785 16 1 -0.000000620 -0.000002638 0.000003356 17 1 -0.000000191 0.000004639 0.000001525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027283 RMS 0.000006637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009427 RMS 0.000002635 Search for a local minimum. Step number 22 out of a maximum of 102 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 13 14 15 16 17 18 19 20 21 22 DE= -6.15D-08 DEPred=-3.37D-08 R= 1.82D+00 Trust test= 1.82D+00 RLast= 4.13D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 0 1 0 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00212 0.00294 0.00653 0.00947 0.01776 Eigenvalues --- 0.03220 0.03432 0.03757 0.04531 0.04899 Eigenvalues --- 0.05313 0.05348 0.05618 0.05947 0.06620 Eigenvalues --- 0.07077 0.07234 0.07634 0.09046 0.10918 Eigenvalues --- 0.11186 0.11473 0.15854 0.16083 0.16330 Eigenvalues --- 0.17254 0.18764 0.21875 0.23615 0.26781 Eigenvalues --- 0.27948 0.29418 0.29895 0.30507 0.31887 Eigenvalues --- 0.31954 0.31981 0.32057 0.32158 0.32224 Eigenvalues --- 0.32255 0.32320 0.32681 0.36103 0.37464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.49340217D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.14517 -0.13810 0.00828 -0.03595 0.02830 RFO-DIIS coefs: -0.00770 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016302 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77903 0.00001 -0.00001 0.00005 0.00004 2.77907 R2 2.83871 0.00000 -0.00000 -0.00000 -0.00001 2.83871 R3 4.24947 0.00001 0.00008 -0.00000 0.00008 4.24955 R4 2.81029 0.00000 -0.00000 -0.00000 -0.00000 2.81028 R5 2.85098 0.00000 0.00001 -0.00001 0.00000 2.85098 R6 3.90568 0.00001 0.00001 0.00004 0.00005 3.90573 R7 2.05513 -0.00001 -0.00001 -0.00001 -0.00002 2.05511 R8 2.92133 0.00000 0.00000 0.00001 0.00002 2.92135 R9 2.08097 -0.00000 -0.00001 -0.00000 -0.00001 2.08096 R10 2.06484 -0.00001 -0.00001 -0.00001 -0.00001 2.06482 R11 2.91885 -0.00001 0.00002 -0.00004 -0.00002 2.91883 R12 2.06240 -0.00000 -0.00001 -0.00000 -0.00001 2.06240 R13 2.06680 -0.00000 -0.00001 -0.00000 -0.00001 2.06679 R14 2.08716 0.00000 -0.00000 -0.00000 -0.00000 2.08715 R15 2.06697 -0.00000 -0.00001 0.00001 -0.00000 2.06697 R16 2.06308 -0.00000 -0.00000 0.00000 -0.00000 2.06307 R17 2.06657 -0.00000 -0.00001 -0.00001 -0.00001 2.06655 R18 2.08140 -0.00001 0.00000 -0.00001 -0.00001 2.08138 A1 1.88971 0.00000 0.00001 0.00001 0.00002 1.88973 A2 2.18720 -0.00000 0.00002 -0.00002 -0.00000 2.18720 A3 1.89497 -0.00000 -0.00001 -0.00008 -0.00009 1.89488 A4 2.16308 0.00000 -0.00002 0.00002 0.00000 2.16308 A5 1.90088 0.00000 0.00003 0.00001 0.00004 1.90093 A6 1.90418 -0.00000 0.00003 -0.00004 -0.00001 1.90416 A7 2.11530 -0.00000 -0.00002 -0.00002 -0.00003 2.11527 A8 1.94122 -0.00000 -0.00002 -0.00003 -0.00004 1.94118 A9 2.13453 0.00001 -0.00000 0.00005 0.00005 2.13458 A10 1.85410 0.00000 -0.00003 0.00003 0.00000 1.85410 A11 1.82251 0.00000 0.00003 0.00001 0.00004 1.82255 A12 1.84523 0.00000 0.00001 0.00005 0.00006 1.84529 A13 1.97817 -0.00000 -0.00003 -0.00007 -0.00009 1.97808 A14 1.94423 0.00000 0.00002 0.00002 0.00004 1.94426 A15 2.00105 0.00000 -0.00001 0.00002 0.00000 2.00106 A16 1.86791 -0.00000 -0.00001 -0.00003 -0.00005 1.86786 A17 1.82003 0.00000 0.00004 0.00000 0.00004 1.82007 A18 1.96010 0.00000 -0.00004 0.00001 -0.00003 1.96007 A19 1.92536 0.00000 0.00003 0.00004 0.00007 1.92543 A20 1.95990 -0.00000 -0.00003 -0.00002 -0.00005 1.95985 A21 1.92095 -0.00000 0.00004 -0.00001 0.00003 1.92098 A22 1.87787 -0.00000 -0.00003 -0.00002 -0.00005 1.87782 A23 1.85357 0.00000 0.00003 0.00000 0.00004 1.85361 A24 1.81584 -0.00000 0.00002 0.00000 0.00003 1.81587 A25 1.98124 -0.00000 -0.00004 0.00003 -0.00002 1.98122 A26 1.93632 -0.00000 0.00002 -0.00003 -0.00002 1.93630 A27 2.01660 0.00000 -0.00002 0.00005 0.00003 2.01662 A28 1.85098 -0.00000 -0.00000 -0.00005 -0.00006 1.85093 A29 1.97142 -0.00000 0.00002 -0.00001 0.00000 1.97143 A30 1.94736 0.00000 0.00002 0.00000 0.00002 1.94738 A31 1.86399 -0.00000 -0.00003 0.00001 -0.00002 1.86397 A32 1.92052 -0.00000 0.00002 -0.00000 0.00001 1.92054 A33 1.88906 -0.00000 -0.00004 0.00001 -0.00003 1.88903 A34 1.86666 0.00000 0.00001 0.00000 0.00001 1.86667 D1 -0.10620 -0.00000 -0.00001 -0.00006 -0.00007 -0.10627 D2 -2.73382 -0.00000 -0.00003 -0.00007 -0.00010 -2.73392 D3 2.73237 -0.00000 -0.00001 -0.00000 -0.00001 2.73236 D4 0.10474 -0.00000 -0.00003 -0.00001 -0.00004 0.10470 D5 -0.20617 0.00000 0.00016 0.00004 0.00021 -0.20597 D6 1.83850 0.00000 0.00021 0.00001 0.00022 1.83872 D7 -2.44078 -0.00000 0.00020 -0.00004 0.00016 -2.44062 D8 0.97029 0.00000 0.00014 0.00004 0.00019 0.97047 D9 3.01496 -0.00000 0.00018 0.00001 0.00019 3.01516 D10 -1.26432 -0.00000 0.00018 -0.00004 0.00013 -1.26419 D11 -3.04989 0.00000 0.00015 -0.00000 0.00015 -3.04975 D12 -1.00522 0.00000 0.00019 -0.00004 0.00016 -1.00506 D13 0.99868 -0.00000 0.00019 -0.00009 0.00010 0.99878 D14 0.43909 0.00000 0.00023 -0.00001 0.00022 0.43931 D15 2.61350 0.00000 0.00028 -0.00002 0.00026 2.61376 D16 -1.63560 0.00000 0.00029 -0.00001 0.00027 -1.63533 D17 -3.05106 0.00000 0.00024 0.00006 0.00030 -3.05077 D18 -0.87665 0.00000 0.00029 0.00004 0.00033 -0.87632 D19 1.15743 0.00000 0.00030 0.00005 0.00035 1.15778 D20 -0.79049 -0.00000 0.00023 -0.00003 0.00020 -0.79028 D21 1.38393 -0.00000 0.00028 -0.00004 0.00024 1.38417 D22 -2.86518 -0.00000 0.00029 -0.00003 0.00025 -2.86492 D23 0.37240 -0.00000 -0.00014 0.00004 -0.00010 0.37231 D24 -1.68059 -0.00000 -0.00018 -0.00000 -0.00018 -1.68078 D25 2.56197 0.00000 -0.00015 0.00004 -0.00012 2.56185 D26 -1.07530 0.00000 -0.00018 0.00009 -0.00009 -1.07539 D27 -3.12830 0.00000 -0.00022 0.00004 -0.00018 -3.12848 D28 1.11426 0.00000 -0.00020 0.00008 -0.00011 1.11415 D29 2.99326 -0.00000 -0.00013 0.00003 -0.00010 2.99316 D30 0.94026 -0.00000 -0.00016 -0.00002 -0.00018 0.94007 D31 -1.10036 -0.00000 -0.00014 0.00002 -0.00012 -1.10048 D32 -0.48331 0.00000 0.00024 -0.00003 0.00021 -0.48310 D33 -2.60980 -0.00000 0.00028 -0.00001 0.00027 -2.60953 D34 1.57869 -0.00000 0.00032 -0.00001 0.00030 1.57899 D35 1.50042 0.00000 0.00028 0.00005 0.00032 1.50074 D36 -0.62607 0.00000 0.00031 0.00006 0.00038 -0.62569 D37 -2.72077 0.00000 0.00035 0.00006 0.00041 -2.72036 D38 -2.65835 0.00000 0.00026 0.00004 0.00030 -2.65805 D39 1.49835 0.00000 0.00030 0.00005 0.00035 1.49870 D40 -0.59635 0.00000 0.00034 0.00005 0.00039 -0.59596 D41 0.42722 -0.00000 -0.00025 -0.00002 -0.00026 0.42696 D42 -1.53522 -0.00000 -0.00030 -0.00000 -0.00030 -1.53553 D43 2.64074 0.00000 -0.00029 0.00006 -0.00024 2.64051 D44 2.55384 -0.00000 -0.00029 -0.00001 -0.00030 2.55354 D45 0.59140 -0.00000 -0.00034 -0.00000 -0.00034 0.59106 D46 -1.51582 0.00000 -0.00033 0.00006 -0.00027 -1.51610 D47 -1.63780 -0.00000 -0.00032 -0.00006 -0.00038 -1.63818 D48 2.68295 -0.00000 -0.00037 -0.00004 -0.00042 2.68253 D49 0.57572 -0.00000 -0.00037 0.00002 -0.00035 0.57537 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000618 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-7.415481D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4706 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5022 -DE/DX = 0.0 ! ! R3 R(1,12) 2.2487 -DE/DX = 0.0 ! ! R4 R(1,14) 1.4871 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5087 -DE/DX = 0.0 ! ! R6 R(2,12) 2.0668 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0875 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5459 -DE/DX = 0.0 ! ! R9 R(3,10) 1.1012 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0927 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5446 -DE/DX = 0.0 ! ! R12 R(4,8) 1.0914 -DE/DX = 0.0 ! ! R13 R(4,9) 1.0937 -DE/DX = 0.0 ! ! R14 R(5,6) 1.1045 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0938 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0917 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0936 -DE/DX = 0.0 ! ! R18 R(14,17) 1.1014 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.2725 -DE/DX = 0.0 ! ! A2 A(2,1,14) 125.3173 -DE/DX = 0.0 ! ! A3 A(5,1,12) 108.5738 -DE/DX = 0.0 ! ! A4 A(5,1,14) 123.9355 -DE/DX = 0.0 ! ! A5 A(12,1,14) 108.9126 -DE/DX = 0.0 ! ! A6 A(1,2,3) 109.1012 -DE/DX = 0.0 ! ! A7 A(1,2,13) 121.1979 -DE/DX = 0.0 ! ! A8 A(3,2,12) 111.2238 -DE/DX = 0.0 ! ! A9 A(3,2,13) 122.2997 -DE/DX = 0.0 ! ! A10 A(12,2,13) 106.232 -DE/DX = 0.0 ! ! A11 A(2,3,4) 104.4223 -DE/DX = 0.0 ! ! A12 A(2,3,10) 105.7238 -DE/DX = 0.0 ! ! A13 A(2,3,11) 113.3407 -DE/DX = 0.0 ! ! A14 A(4,3,10) 111.3961 -DE/DX = 0.0 ! ! A15 A(4,3,11) 114.6518 -DE/DX = 0.0 ! ! A16 A(10,3,11) 107.0231 -DE/DX = 0.0 ! ! A17 A(3,4,5) 104.2799 -DE/DX = 0.0 ! ! A18 A(3,4,8) 112.3055 -DE/DX = 0.0 ! ! A19 A(3,4,9) 110.3151 -DE/DX = 0.0 ! ! A20 A(5,4,8) 112.2939 -DE/DX = 0.0 ! ! A21 A(5,4,9) 110.0624 -DE/DX = 0.0 ! ! A22 A(8,4,9) 107.594 -DE/DX = 0.0 ! ! A23 A(1,5,4) 106.2019 -DE/DX = 0.0 ! ! A24 A(1,5,6) 104.0402 -DE/DX = 0.0 ! ! A25 A(1,5,7) 113.5165 -DE/DX = 0.0 ! ! A26 A(4,5,6) 110.9427 -DE/DX = 0.0 ! ! A27 A(4,5,7) 115.5424 -DE/DX = 0.0 ! ! A28 A(6,5,7) 106.0536 -DE/DX = 0.0 ! ! A29 A(1,14,15) 112.9542 -DE/DX = 0.0 ! ! A30 A(1,14,16) 111.5758 -DE/DX = 0.0 ! ! A31 A(1,14,17) 106.7988 -DE/DX = 0.0 ! ! A32 A(15,14,16) 110.0379 -DE/DX = 0.0 ! ! A33 A(15,14,17) 108.2353 -DE/DX = 0.0 ! ! A34 A(16,14,17) 106.9516 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -6.0846 -DE/DX = 0.0 ! ! D2 D(5,1,2,13) -156.6363 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 156.553 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 6.0013 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -11.8129 -DE/DX = 0.0 ! ! D6 D(2,1,5,6) 105.3384 -DE/DX = 0.0 ! ! D7 D(2,1,5,7) -139.8464 -DE/DX = 0.0 ! ! D8 D(12,1,5,4) 55.5933 -DE/DX = 0.0 ! ! D9 D(12,1,5,6) 172.7446 -DE/DX = 0.0 ! ! D10 D(12,1,5,7) -72.4402 -DE/DX = 0.0 ! ! D11 D(14,1,5,4) -174.7461 -DE/DX = 0.0 ! ! D12 D(14,1,5,6) -57.5948 -DE/DX = 0.0 ! ! D13 D(14,1,5,7) 57.2204 -DE/DX = 0.0 ! ! D14 D(2,1,14,15) 25.158 -DE/DX = 0.0 ! ! D15 D(2,1,14,16) 149.7427 -DE/DX = 0.0 ! ! D16 D(2,1,14,17) -93.7131 -DE/DX = 0.0 ! ! D17 D(5,1,14,15) -174.813 -DE/DX = 0.0 ! ! D18 D(5,1,14,16) -50.2283 -DE/DX = 0.0 ! ! D19 D(5,1,14,17) 66.3159 -DE/DX = 0.0 ! ! D20 D(12,1,14,15) -45.2915 -DE/DX = 0.0 ! ! D21 D(12,1,14,16) 79.2933 -DE/DX = 0.0 ! ! D22 D(12,1,14,17) -164.1625 -DE/DX = 0.0 ! ! D23 D(1,2,3,4) 21.3371 -DE/DX = 0.0 ! ! D24 D(1,2,3,10) -96.291 -DE/DX = 0.0 ! ! D25 D(1,2,3,11) 146.79 -DE/DX = 0.0 ! ! D26 D(12,2,3,4) -61.6103 -DE/DX = 0.0 ! ! D27 D(12,2,3,10) -179.2384 -DE/DX = 0.0 ! ! D28 D(12,2,3,11) 63.8426 -DE/DX = 0.0 ! ! D29 D(13,2,3,4) 171.5009 -DE/DX = 0.0 ! ! D30 D(13,2,3,10) 53.8728 -DE/DX = 0.0 ! ! D31 D(13,2,3,11) -63.0463 -DE/DX = 0.0 ! ! D32 D(2,3,4,5) -27.6916 -DE/DX = 0.0 ! ! D33 D(2,3,4,8) -149.5303 -DE/DX = 0.0 ! ! D34 D(2,3,4,9) 90.4522 -DE/DX = 0.0 ! ! D35 D(10,3,4,5) 85.9675 -DE/DX = 0.0 ! ! D36 D(10,3,4,8) -35.8711 -DE/DX = 0.0 ! ! D37 D(10,3,4,9) -155.8886 -DE/DX = 0.0 ! ! D38 D(11,3,4,5) -152.3121 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) 85.8493 -DE/DX = 0.0 ! ! D40 D(11,3,4,9) -34.1682 -DE/DX = 0.0 ! ! D41 D(3,4,5,1) 24.4779 -DE/DX = 0.0 ! ! D42 D(3,4,5,6) -87.9617 -DE/DX = 0.0 ! ! D43 D(3,4,5,7) 151.3035 -DE/DX = 0.0 ! ! D44 D(8,4,5,1) 146.3243 -DE/DX = 0.0 ! ! D45 D(8,4,5,6) 33.8847 -DE/DX = 0.0 ! ! D46 D(8,4,5,7) -86.8502 -DE/DX = 0.0 ! ! D47 D(9,4,5,1) -93.8389 -DE/DX = 0.0 ! ! D48 D(9,4,5,6) 153.7214 -DE/DX = 0.0 ! ! D49 D(9,4,5,7) 32.9866 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071895 -0.415618 0.210861 2 6 0 0.071771 -0.156558 1.658463 3 6 0 1.480770 -0.282882 2.182728 4 6 0 2.374334 -0.085530 0.936771 5 6 0 1.496836 -0.563699 -0.240987 6 1 0 1.614327 -1.649528 -0.405418 7 1 0 1.700806 -0.088039 -1.204589 8 1 0 3.311395 -0.640594 1.006938 9 1 0 2.624908 0.971843 0.812832 10 1 0 1.561746 -1.307932 2.576883 11 1 0 1.697054 0.396299 3.010888 12 35 0 -0.259832 1.715401 0.847625 13 1 0 -0.798447 -0.381087 2.270854 14 6 0 -1.101745 -0.870265 -0.581256 15 1 0 -2.055100 -0.594176 -0.126537 16 1 0 -1.057933 -0.504692 -1.610991 17 1 0 -1.047705 -1.969368 -0.628109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470600 0.000000 3 C 2.427099 1.508672 0.000000 4 C 2.436622 2.414059 1.545903 0.000000 5 C 1.502183 2.409251 2.439982 1.544591 0.000000 6 H 2.069162 2.977926 2.929856 2.196627 1.104475 7 H 2.182695 3.294771 3.400044 2.244787 1.093793 8 H 3.343459 3.339752 2.204910 1.091377 2.203601 9 H 2.967372 2.916658 2.181743 1.093703 2.177377 10 H 2.934952 2.095038 1.101201 2.201031 2.915217 11 H 3.337739 2.185463 1.092664 2.234464 3.396524 12 Br 2.248722 2.066797 2.967378 3.192198 3.076566 13 H 2.236573 1.087526 2.283032 3.454514 3.407495 14 C 1.487139 2.627329 3.828055 3.873414 2.638634 15 H 2.160978 2.810927 4.234617 4.583582 3.553910 16 H 2.145598 3.476602 4.570177 4.295025 2.899523 17 H 2.090816 3.125367 4.139834 4.208092 2.932654 6 7 8 9 10 6 H 0.000000 7 H 1.756246 0.000000 8 H 2.427496 2.791088 0.000000 9 H 3.062187 2.459127 1.763206 0.000000 10 H 3.002261 3.975803 2.443633 3.072388 0.000000 11 H 3.982887 4.243211 2.774357 2.454305 1.763823 12 Br 4.050350 3.362749 4.281327 2.979230 3.930524 13 H 3.820059 4.290786 4.307624 3.959243 2.554056 14 C 2.831116 2.975687 4.695841 4.384608 4.154465 15 H 3.828347 3.940203 5.485088 5.023675 4.571597 16 H 3.147226 2.819468 5.095395 4.649558 5.004618 17 H 2.690410 3.380242 4.841567 4.920886 4.185535 11 12 13 14 15 11 H 0.000000 12 Br 3.201427 0.000000 13 H 2.716524 2.590550 0.000000 14 C 4.726622 3.071838 2.909608 0.000000 15 H 4.990304 3.083200 2.715155 1.091733 0.000000 16 H 5.455593 3.407429 3.892472 1.093580 1.790518 17 H 5.135404 4.046734 3.314929 1.101427 1.776956 16 17 16 H 0.000000 17 H 1.763926 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.480392 0.962544 0.104865 2 6 0 -0.327086 -0.117024 1.091625 3 6 0 -1.406975 -1.146691 0.868659 4 6 0 -1.855559 -0.923690 -0.593824 5 6 0 -1.564495 0.570039 -0.858054 6 1 0 -2.424296 1.197822 -0.563952 7 1 0 -1.341051 0.830462 -1.896629 8 1 0 -2.906628 -1.174183 -0.747483 9 1 0 -1.264771 -1.546630 -1.271395 10 1 0 -2.210563 -0.894806 1.578196 11 1 0 -1.086790 -2.166187 1.096745 12 35 0 1.269904 -0.419174 -0.185080 13 1 0 0.100348 0.073577 2.073300 14 6 0 0.024025 2.352255 0.265645 15 1 0 0.873335 2.420639 0.948197 16 1 0 0.280727 2.800911 -0.698061 17 1 0 -0.804060 2.944901 0.685390 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4060664 1.6549297 1.2525937 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.12827 -62.08963 -56.61000 -56.60651 -56.60531 Alpha occ. eigenvalues -- -10.48139 -10.45987 -10.38325 -10.37692 -10.37680 Alpha occ. eigenvalues -- -10.35975 -8.79988 -6.75385 -6.74242 -6.73825 Alpha occ. eigenvalues -- -2.86955 -2.86725 -2.86390 -2.85479 -2.85454 Alpha occ. eigenvalues -- -1.09596 -0.97257 -0.95554 -0.90495 -0.85898 Alpha occ. eigenvalues -- -0.77305 -0.74167 -0.67977 -0.66795 -0.63262 Alpha occ. eigenvalues -- -0.61195 -0.59876 -0.57799 -0.57100 -0.54733 Alpha occ. eigenvalues -- -0.53471 -0.52931 -0.50800 -0.49885 -0.48334 Alpha virt. eigenvalues -- -0.27162 -0.22041 -0.08281 -0.05231 -0.05057 Alpha virt. eigenvalues -- -0.04051 -0.02795 -0.01443 -0.00906 0.00817 Alpha virt. eigenvalues -- 0.01031 0.01962 0.03187 0.03609 0.05871 Alpha virt. eigenvalues -- 0.08646 0.10695 0.13250 0.14937 0.22328 Alpha virt. eigenvalues -- 0.23507 0.23862 0.26217 0.28694 0.29552 Alpha virt. eigenvalues -- 0.30756 0.32672 0.33541 0.35219 0.37259 Alpha virt. eigenvalues -- 0.45036 0.45803 0.47335 0.48273 0.49703 Alpha virt. eigenvalues -- 0.50454 0.54058 0.57266 0.58167 0.60735 Alpha virt. eigenvalues -- 0.64303 0.65553 0.66496 0.69248 0.70116 Alpha virt. eigenvalues -- 0.71422 0.73109 0.73520 0.74882 0.75631 Alpha virt. eigenvalues -- 0.76886 0.79110 0.79707 0.88960 0.92267 Alpha virt. eigenvalues -- 0.99890 1.02453 1.13655 1.19770 1.29664 Alpha virt. eigenvalues -- 1.32504 1.35012 1.38520 1.45350 1.52042 Alpha virt. eigenvalues -- 1.58075 1.60537 1.63499 1.65158 1.67936 Alpha virt. eigenvalues -- 1.71844 1.75193 1.77479 1.82781 1.86404 Alpha virt. eigenvalues -- 1.89141 1.91372 1.99071 2.01271 2.02481 Alpha virt. eigenvalues -- 2.06380 2.14531 2.16825 2.21280 2.22461 Alpha virt. eigenvalues -- 2.30143 2.35017 2.39638 2.42076 2.45819 Alpha virt. eigenvalues -- 2.63273 2.69507 3.95116 4.02331 4.08003 Alpha virt. eigenvalues -- 4.17767 4.35291 4.40576 8.45969 73.81919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.986204 0.326604 -0.063812 -0.048624 0.379345 -0.034584 2 C 0.326604 5.201003 0.343852 -0.056684 -0.081731 -0.000975 3 C -0.063812 0.343852 5.099353 0.348654 -0.056070 0.001126 4 C -0.048624 -0.056684 0.348654 5.072264 0.339783 -0.030732 5 C 0.379345 -0.081731 -0.056070 0.339783 5.129770 0.360780 6 H -0.034584 -0.000975 0.001126 -0.030732 0.360780 0.495599 7 H -0.028325 0.005083 0.003868 -0.024092 0.372530 -0.021031 8 H 0.003844 0.004691 -0.027931 0.382787 -0.027018 -0.005017 9 H -0.003894 -0.002919 -0.032484 0.382200 -0.031481 0.003480 10 H -0.002342 -0.033612 0.365404 -0.031644 0.001235 0.001553 11 H 0.004209 -0.028648 0.377580 -0.025474 0.004158 -0.000121 12 Br 0.092425 0.142437 -0.044670 0.002166 -0.029965 0.003233 13 H -0.034944 0.368199 -0.026342 0.003831 0.003723 -0.000144 14 C 0.368617 -0.047003 0.003953 0.004723 -0.050578 -0.002673 15 H -0.024403 -0.004378 0.000094 -0.000159 0.003694 -0.000017 16 H -0.024534 0.003975 -0.000109 -0.000013 -0.002738 0.000111 17 H -0.026467 -0.001175 -0.000062 0.000024 -0.002517 0.001210 7 8 9 10 11 12 1 C -0.028325 0.003844 -0.003894 -0.002342 0.004209 0.092425 2 C 0.005083 0.004691 -0.002919 -0.033612 -0.028648 0.142437 3 C 0.003868 -0.027931 -0.032484 0.365404 0.377580 -0.044670 4 C -0.024092 0.382787 0.382200 -0.031644 -0.025474 0.002166 5 C 0.372530 -0.027018 -0.031481 0.001235 0.004158 -0.029965 6 H -0.021031 -0.005017 0.003480 0.001553 -0.000121 0.003233 7 H 0.465820 0.000945 -0.004186 -0.000120 -0.000080 -0.004891 8 H 0.000945 0.481884 -0.023383 -0.004785 0.000851 0.000126 9 H -0.004186 -0.023383 0.497830 0.003550 -0.004215 0.008620 10 H -0.000120 -0.004785 0.003550 0.500852 -0.021792 0.004141 11 H -0.000080 0.000851 -0.004215 -0.021792 0.470068 -0.005097 12 Br -0.004891 0.000126 0.008620 0.004141 -0.005097 34.730842 13 H -0.000064 -0.000064 -0.000094 -0.001658 -0.000110 -0.020984 14 C -0.000570 -0.000092 -0.000113 -0.000170 -0.000082 -0.025781 15 H -0.000075 0.000002 0.000004 -0.000001 -0.000002 0.001077 16 H 0.001530 -0.000001 0.000003 -0.000002 0.000002 -0.004352 17 H 0.000041 0.000000 -0.000003 0.000004 -0.000002 0.002901 13 14 15 16 17 1 C -0.034944 0.368617 -0.024403 -0.024534 -0.026467 2 C 0.368199 -0.047003 -0.004378 0.003975 -0.001175 3 C -0.026342 0.003953 0.000094 -0.000109 -0.000062 4 C 0.003831 0.004723 -0.000159 -0.000013 0.000024 5 C 0.003723 -0.050578 0.003694 -0.002738 -0.002517 6 H -0.000144 -0.002673 -0.000017 0.000111 0.001210 7 H -0.000064 -0.000570 -0.000075 0.001530 0.000041 8 H -0.000064 -0.000092 0.000002 -0.000001 0.000000 9 H -0.000094 -0.000113 0.000004 0.000003 -0.000003 10 H -0.001658 -0.000170 -0.000001 -0.000002 0.000004 11 H -0.000110 -0.000082 -0.000002 0.000002 -0.000002 12 Br -0.020984 -0.025781 0.001077 -0.004352 0.002901 13 H 0.446293 -0.000327 0.001651 0.000010 0.000114 14 C -0.000327 5.149206 0.370675 0.370528 0.356901 15 H 0.001651 0.370675 0.472198 -0.021515 -0.019610 16 H 0.000010 0.370528 -0.021515 0.461818 -0.019982 17 H 0.000114 0.356901 -0.019610 -0.019982 0.473963 Mulliken charges: 1 1 C 0.130683 2 C -0.138721 3 C -0.292404 4 C -0.319011 5 C -0.312919 6 H 0.228201 7 H 0.233617 8 H 0.213161 9 H 0.207086 10 H 0.219387 11 H 0.228754 12 Br 0.147771 13 H 0.260910 14 C -0.497213 15 H 0.220766 16 H 0.235270 17 H 0.234661 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130683 2 C 0.122189 3 C 0.155738 4 C 0.101236 5 C 0.148899 12 Br 0.147771 14 C 0.193483 Electronic spatial extent (au): = 1027.6231 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7048 Y= 1.9840 Z= 1.2468 Tot= 3.5786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6906 YY= -41.6929 ZZ= -46.3752 XY= -0.4213 XZ= -0.4412 YZ= -0.3445 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8956 YY= 1.8933 ZZ= -2.7889 XY= -0.4213 XZ= -0.4412 YZ= -0.3445 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.0073 YYY= 4.3069 ZZZ= -1.1625 XYY= 7.4333 XXY= -7.0709 XXZ= -4.6463 XZZ= 9.4908 YZZ= -2.9142 YYZ= 0.5581 XYZ= 2.0977 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -499.8515 YYYY= -403.6033 ZZZZ= -186.9609 XXXY= -18.2959 XXXZ= -10.2635 YYYX= -17.1518 YYYZ= 2.8771 ZZZX= -5.9633 ZZZY= -1.0724 XXYY= -155.3892 XXZZ= -117.8678 YYZZ= -104.1520 XXYZ= 2.2779 YYXZ= -4.7701 ZZXY= -3.2957 N-N= 5.334419984888D+02 E-N=-7.725614904915D+03 KE= 2.788002437323D+03 B after Tr= -0.283081 -0.119793 0.010590 Rot= 0.997148 -0.020185 -0.004064 -0.072610 Ang= -8.66 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,5,B6,1,A5,2,D4,0 H,4,B7,5,A6,1,D5,0 H,4,B8,5,A7,1,D6,0 H,3,B9,4,A8,5,D7,0 H,3,B10,4,A9,5,D8,0 Br,1,B11,2,A10,3,D9,0 H,2,B12,1,A11,5,D10,0 C,1,B13,2,A12,3,D11,0 H,14,B14,1,A13,2,D12,0 H,14,B15,1,A14,2,D13,0 H,14,B16,1,A15,2,D14,0 Variables: B1=1.47059983 B2=1.50867165 B3=1.54590253 B4=1.50218306 B5=1.10447519 B6=1.09379341 B7=1.09137726 B8=1.09370317 B9=1.10120051 B10=1.09266382 B11=2.24872204 B12=1.08752649 B13=1.48713944 B14=1.09173263 B15=1.09358048 B16=1.10142696 A1=109.10120022 A2=104.42230691 A3=108.27245357 A4=104.04015153 A5=113.51652454 A6=112.29391147 A7=110.06241361 A8=111.39608817 A9=114.65180319 A10=63.53251305 A11=121.19794759 A12=125.31728298 A13=112.95424164 A14=111.57577185 A15=106.79878347 D1=21.33712984 D2=-6.08455279 D3=105.33843061 D4=-139.84639995 D5=146.32427838 D6=-93.83894873 D7=85.96752769 D8=-152.312072 D9=-108.22587586 D10=-156.63629393 D11=156.55300184 D12=25.15796174 D13=149.74268507 D14=-93.71306187 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\FOpt\RB3LYP\6-31G(d)\C6H10Br1(1+)\BESSELMAN\14-O ct-2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H10Br(+1) R ,S-bromonium of 1-methylcyclopentene\\1,1\C,0.0718945056,-0.415617675, 0.2108611316\C,0.0717705477,-0.1565577238,1.6584632158\C,1.4807697061, -0.2828821935,2.1827280887\C,2.3743337066,-0.0855299146,0.9367705909\C ,1.4968361761,-0.5636989727,-0.24098742\H,1.6143272762,-1.6495276849,- 0.4054176359\H,1.7008056838,-0.0880391267,-1.2045890906\H,3.3113953945 ,-0.640594051,1.0069383614\H,2.6249080249,0.9718434034,0.8128319101\H, 1.5617456917,-1.3079320184,2.5768832608\H,1.6970538062,0.3962992129,3. 0108875053\Br,-0.2598319983,1.7154009137,0.8476248976\H,-0.7984465896, -0.3810865485,2.2708542807\C,-1.1017452235,-0.8702652901,-0.5812556868 \H,-2.0551000497,-0.5941759854,-0.1265366396\H,-1.0579327449,-0.504692 4711,-1.6109912141\H,-1.0477049089,-1.9693675382,-0.6281090601\\Versio n=ES64L-G16RevC.01\State=1-A\HF=-2806.0887123\RMSD=1.924e-09\RMSF=6.63 7e-06\Dipole=0.0827271,-1.4012221,-0.1096583\Quadrupole=-0.3358316,0.6 842319,-0.3484003,-0.4698434,1.3077014,1.1624813\PG=C01 [X(C6H10Br1)]\ \@ The archive entry for this job was punched. The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 1 hours 5 minutes 24.7 seconds. Elapsed time: 0 days 0 hours 5 minutes 32.3 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 14 17:51:17 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/533547/Gau-29408.chk" ------------------------------------------------- C6H10Br(+1) R,S-bromonium of 1-methylcyclopentene ------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0718945056,-0.415617675,0.2108611316 C,0,0.0717705477,-0.1565577238,1.6584632158 C,0,1.4807697061,-0.2828821935,2.1827280887 C,0,2.3743337066,-0.0855299146,0.9367705909 C,0,1.4968361761,-0.5636989727,-0.24098742 H,0,1.6143272762,-1.6495276849,-0.4054176359 H,0,1.7008056838,-0.0880391267,-1.2045890906 H,0,3.3113953945,-0.640594051,1.0069383614 H,0,2.6249080249,0.9718434034,0.8128319101 H,0,1.5617456917,-1.3079320184,2.5768832608 H,0,1.6970538062,0.3962992129,3.0108875053 Br,0,-0.2598319983,1.7154009137,0.8476248976 H,0,-0.7984465896,-0.3810865485,2.2708542807 C,0,-1.1017452235,-0.8702652901,-0.5812556868 H,0,-2.0551000497,-0.5941759854,-0.1265366396 H,0,-1.0579327449,-0.5046924711,-1.6109912141 H,0,-1.0477049089,-1.9693675382,-0.6281090601 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4706 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5022 calculate D2E/DX2 analytically ! ! R3 R(1,12) 2.2487 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.4871 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5087 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.0668 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.0875 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5459 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.1012 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0927 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5446 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.0914 calculate D2E/DX2 analytically ! ! R13 R(4,9) 1.0937 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.1045 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0938 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0917 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0936 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.1014 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.2725 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 125.3173 calculate D2E/DX2 analytically ! ! A3 A(5,1,12) 108.5738 calculate D2E/DX2 analytically ! ! A4 A(5,1,14) 123.9355 calculate D2E/DX2 analytically ! ! A5 A(12,1,14) 108.9126 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 109.1012 calculate D2E/DX2 analytically ! ! A7 A(1,2,13) 121.1979 calculate D2E/DX2 analytically ! ! A8 A(3,2,12) 111.2238 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 122.2997 calculate D2E/DX2 analytically ! ! A10 A(12,2,13) 106.232 calculate D2E/DX2 analytically ! ! A11 A(2,3,4) 104.4223 calculate D2E/DX2 analytically ! ! A12 A(2,3,10) 105.7238 calculate D2E/DX2 analytically ! ! A13 A(2,3,11) 113.3407 calculate D2E/DX2 analytically ! ! A14 A(4,3,10) 111.3961 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 114.6518 calculate D2E/DX2 analytically ! ! A16 A(10,3,11) 107.0231 calculate D2E/DX2 analytically ! ! A17 A(3,4,5) 104.2799 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 112.3055 calculate D2E/DX2 analytically ! ! A19 A(3,4,9) 110.3151 calculate D2E/DX2 analytically ! ! A20 A(5,4,8) 112.2939 calculate D2E/DX2 analytically ! ! A21 A(5,4,9) 110.0624 calculate D2E/DX2 analytically ! ! A22 A(8,4,9) 107.594 calculate D2E/DX2 analytically ! ! A23 A(1,5,4) 106.2019 calculate D2E/DX2 analytically ! ! A24 A(1,5,6) 104.0402 calculate D2E/DX2 analytically ! ! A25 A(1,5,7) 113.5165 calculate D2E/DX2 analytically ! ! A26 A(4,5,6) 110.9427 calculate D2E/DX2 analytically ! ! A27 A(4,5,7) 115.5424 calculate D2E/DX2 analytically ! ! A28 A(6,5,7) 106.0536 calculate D2E/DX2 analytically ! ! A29 A(1,14,15) 112.9542 calculate D2E/DX2 analytically ! ! A30 A(1,14,16) 111.5758 calculate D2E/DX2 analytically ! ! A31 A(1,14,17) 106.7988 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 110.0379 calculate D2E/DX2 analytically ! ! A33 A(15,14,17) 108.2353 calculate D2E/DX2 analytically ! ! A34 A(16,14,17) 106.9516 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -6.0846 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,13) -156.6363 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 156.553 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) 6.0013 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) -11.8129 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,6) 105.3384 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,7) -139.8464 calculate D2E/DX2 analytically ! ! D8 D(12,1,5,4) 55.5933 calculate D2E/DX2 analytically ! ! D9 D(12,1,5,6) 172.7446 calculate D2E/DX2 analytically ! ! D10 D(12,1,5,7) -72.4402 calculate D2E/DX2 analytically ! ! D11 D(14,1,5,4) -174.7461 calculate D2E/DX2 analytically ! ! D12 D(14,1,5,6) -57.5948 calculate D2E/DX2 analytically ! ! D13 D(14,1,5,7) 57.2204 calculate D2E/DX2 analytically ! ! D14 D(2,1,14,15) 25.158 calculate D2E/DX2 analytically ! ! D15 D(2,1,14,16) 149.7427 calculate D2E/DX2 analytically ! ! D16 D(2,1,14,17) -93.7131 calculate D2E/DX2 analytically ! ! D17 D(5,1,14,15) -174.813 calculate D2E/DX2 analytically ! ! D18 D(5,1,14,16) -50.2283 calculate D2E/DX2 analytically ! ! D19 D(5,1,14,17) 66.3159 calculate D2E/DX2 analytically ! ! D20 D(12,1,14,15) -45.2915 calculate D2E/DX2 analytically ! ! D21 D(12,1,14,16) 79.2933 calculate D2E/DX2 analytically ! ! D22 D(12,1,14,17) -164.1625 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,4) 21.3371 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,10) -96.291 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,11) 146.79 calculate D2E/DX2 analytically ! ! D26 D(12,2,3,4) -61.6103 calculate D2E/DX2 analytically ! ! D27 D(12,2,3,10) -179.2384 calculate D2E/DX2 analytically ! ! D28 D(12,2,3,11) 63.8426 calculate D2E/DX2 analytically ! ! D29 D(13,2,3,4) 171.5009 calculate D2E/DX2 analytically ! ! D30 D(13,2,3,10) 53.8728 calculate D2E/DX2 analytically ! ! D31 D(13,2,3,11) -63.0463 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,5) -27.6916 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,8) -149.5303 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,9) 90.4522 calculate D2E/DX2 analytically ! ! D35 D(10,3,4,5) 85.9675 calculate D2E/DX2 analytically ! ! D36 D(10,3,4,8) -35.8711 calculate D2E/DX2 analytically ! ! D37 D(10,3,4,9) -155.8886 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,5) -152.3121 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) 85.8493 calculate D2E/DX2 analytically ! ! D40 D(11,3,4,9) -34.1682 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,1) 24.4779 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,6) -87.9617 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,7) 151.3035 calculate D2E/DX2 analytically ! ! D44 D(8,4,5,1) 146.3243 calculate D2E/DX2 analytically ! ! D45 D(8,4,5,6) 33.8847 calculate D2E/DX2 analytically ! ! D46 D(8,4,5,7) -86.8502 calculate D2E/DX2 analytically ! ! D47 D(9,4,5,1) -93.8389 calculate D2E/DX2 analytically ! ! D48 D(9,4,5,6) 153.7214 calculate D2E/DX2 analytically ! ! D49 D(9,4,5,7) 32.9866 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 0.071895 -0.415618 0.210861 2 6 0 0.071771 -0.156558 1.658463 3 6 0 1.480770 -0.282882 2.182728 4 6 0 2.374334 -0.085530 0.936771 5 6 0 1.496836 -0.563699 -0.240987 6 1 0 1.614327 -1.649528 -0.405418 7 1 0 1.700806 -0.088039 -1.204589 8 1 0 3.311395 -0.640594 1.006938 9 1 0 2.624908 0.971843 0.812832 10 1 0 1.561746 -1.307932 2.576883 11 1 0 1.697054 0.396299 3.010888 12 35 0 -0.259832 1.715401 0.847625 13 1 0 -0.798447 -0.381087 2.270854 14 6 0 -1.101745 -0.870265 -0.581256 15 1 0 -2.055100 -0.594176 -0.126537 16 1 0 -1.057933 -0.504692 -1.610991 17 1 0 -1.047705 -1.969368 -0.628109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470600 0.000000 3 C 2.427099 1.508672 0.000000 4 C 2.436622 2.414059 1.545903 0.000000 5 C 1.502183 2.409251 2.439982 1.544591 0.000000 6 H 2.069162 2.977926 2.929856 2.196627 1.104475 7 H 2.182695 3.294771 3.400044 2.244787 1.093793 8 H 3.343459 3.339752 2.204910 1.091377 2.203601 9 H 2.967372 2.916658 2.181743 1.093703 2.177377 10 H 2.934952 2.095038 1.101201 2.201031 2.915217 11 H 3.337739 2.185463 1.092664 2.234464 3.396524 12 Br 2.248722 2.066797 2.967378 3.192198 3.076566 13 H 2.236573 1.087526 2.283032 3.454514 3.407495 14 C 1.487139 2.627329 3.828055 3.873414 2.638634 15 H 2.160978 2.810927 4.234617 4.583582 3.553910 16 H 2.145598 3.476602 4.570177 4.295025 2.899523 17 H 2.090816 3.125367 4.139834 4.208092 2.932654 6 7 8 9 10 6 H 0.000000 7 H 1.756246 0.000000 8 H 2.427496 2.791088 0.000000 9 H 3.062187 2.459127 1.763206 0.000000 10 H 3.002261 3.975803 2.443633 3.072388 0.000000 11 H 3.982887 4.243211 2.774357 2.454305 1.763823 12 Br 4.050350 3.362749 4.281327 2.979230 3.930524 13 H 3.820059 4.290786 4.307624 3.959243 2.554056 14 C 2.831116 2.975687 4.695841 4.384608 4.154465 15 H 3.828347 3.940203 5.485088 5.023675 4.571597 16 H 3.147226 2.819468 5.095395 4.649558 5.004618 17 H 2.690410 3.380242 4.841567 4.920886 4.185535 11 12 13 14 15 11 H 0.000000 12 Br 3.201427 0.000000 13 H 2.716524 2.590550 0.000000 14 C 4.726622 3.071838 2.909608 0.000000 15 H 4.990304 3.083200 2.715155 1.091733 0.000000 16 H 5.455593 3.407429 3.892472 1.093580 1.790518 17 H 5.135404 4.046734 3.314929 1.101427 1.776956 16 17 16 H 0.000000 17 H 1.763926 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.480392 0.962544 0.104865 2 6 0 -0.327086 -0.117024 1.091625 3 6 0 -1.406975 -1.146691 0.868659 4 6 0 -1.855559 -0.923690 -0.593824 5 6 0 -1.564495 0.570039 -0.858054 6 1 0 -2.424296 1.197822 -0.563952 7 1 0 -1.341051 0.830462 -1.896629 8 1 0 -2.906628 -1.174183 -0.747483 9 1 0 -1.264771 -1.546630 -1.271395 10 1 0 -2.210563 -0.894806 1.578196 11 1 0 -1.086790 -2.166187 1.096745 12 35 0 1.269904 -0.419174 -0.185080 13 1 0 0.100348 0.073577 2.073300 14 6 0 0.024025 2.352255 0.265645 15 1 0 0.873335 2.420639 0.948197 16 1 0 0.280727 2.800911 -0.698061 17 1 0 -0.804060 2.944901 0.685390 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4060664 1.6549297 1.2525937 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 291 primitive gaussians, 140 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 533.4419984888 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 140 RedAO= T EigKep= 7.35D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/533547/Gau-29408.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) = -2806.08871230 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 140 NOA= 40 NOB= 40 NVA= 100 NVB= 100 **** Warning!!: The largest alpha MO coefficient is 0.19785502D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=60309237. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 7.41D-15 1.85D-09 XBig12= 9.74D+01 4.16D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.41D-15 1.85D-09 XBig12= 1.25D+01 7.57D-01. 51 vectors produced by pass 2 Test12= 7.41D-15 1.85D-09 XBig12= 3.00D-01 8.90D-02. 51 vectors produced by pass 3 Test12= 7.41D-15 1.85D-09 XBig12= 9.60D-04 3.28D-03. 51 vectors produced by pass 4 Test12= 7.41D-15 1.85D-09 XBig12= 1.03D-06 1.40D-04. 24 vectors produced by pass 5 Test12= 7.41D-15 1.85D-09 XBig12= 7.53D-10 4.86D-06. 3 vectors produced by pass 6 Test12= 7.41D-15 1.85D-09 XBig12= 5.22D-13 1.19D-07. 1 vectors produced by pass 7 Test12= 7.41D-15 1.85D-09 XBig12= 3.29D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 283 with 54 vectors. Isotropic polarizability for W= 0.000000 76.03 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.12827 -62.08963 -56.61000 -56.60651 -56.60531 Alpha occ. eigenvalues -- -10.48139 -10.45987 -10.38325 -10.37692 -10.37680 Alpha occ. eigenvalues -- -10.35975 -8.79988 -6.75385 -6.74242 -6.73825 Alpha occ. eigenvalues -- -2.86955 -2.86725 -2.86390 -2.85479 -2.85454 Alpha occ. eigenvalues -- -1.09596 -0.97257 -0.95554 -0.90495 -0.85898 Alpha occ. eigenvalues -- -0.77305 -0.74167 -0.67977 -0.66795 -0.63262 Alpha occ. eigenvalues -- -0.61195 -0.59876 -0.57799 -0.57100 -0.54733 Alpha occ. eigenvalues -- -0.53471 -0.52931 -0.50800 -0.49885 -0.48334 Alpha virt. eigenvalues -- -0.27162 -0.22041 -0.08281 -0.05231 -0.05057 Alpha virt. eigenvalues -- -0.04051 -0.02795 -0.01443 -0.00906 0.00817 Alpha virt. eigenvalues -- 0.01031 0.01962 0.03187 0.03609 0.05871 Alpha virt. eigenvalues -- 0.08646 0.10695 0.13250 0.14937 0.22328 Alpha virt. eigenvalues -- 0.23507 0.23862 0.26217 0.28694 0.29552 Alpha virt. eigenvalues -- 0.30756 0.32672 0.33541 0.35219 0.37259 Alpha virt. eigenvalues -- 0.45036 0.45803 0.47335 0.48273 0.49703 Alpha virt. eigenvalues -- 0.50454 0.54058 0.57266 0.58167 0.60735 Alpha virt. eigenvalues -- 0.64303 0.65553 0.66496 0.69248 0.70116 Alpha virt. eigenvalues -- 0.71422 0.73109 0.73520 0.74882 0.75631 Alpha virt. eigenvalues -- 0.76886 0.79110 0.79707 0.88960 0.92267 Alpha virt. eigenvalues -- 0.99890 1.02453 1.13655 1.19770 1.29664 Alpha virt. eigenvalues -- 1.32504 1.35012 1.38520 1.45350 1.52042 Alpha virt. eigenvalues -- 1.58075 1.60537 1.63499 1.65158 1.67936 Alpha virt. eigenvalues -- 1.71844 1.75193 1.77479 1.82781 1.86404 Alpha virt. eigenvalues -- 1.89141 1.91372 1.99071 2.01271 2.02481 Alpha virt. eigenvalues -- 2.06380 2.14531 2.16825 2.21280 2.22461 Alpha virt. eigenvalues -- 2.30143 2.35017 2.39638 2.42076 2.45819 Alpha virt. eigenvalues -- 2.63273 2.69507 3.95116 4.02331 4.08003 Alpha virt. eigenvalues -- 4.17767 4.35291 4.40576 8.45969 73.81919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.986204 0.326604 -0.063812 -0.048624 0.379345 -0.034584 2 C 0.326604 5.201004 0.343852 -0.056684 -0.081731 -0.000975 3 C -0.063812 0.343852 5.099353 0.348654 -0.056070 0.001126 4 C -0.048624 -0.056684 0.348654 5.072264 0.339783 -0.030732 5 C 0.379345 -0.081731 -0.056070 0.339783 5.129770 0.360780 6 H -0.034584 -0.000975 0.001126 -0.030732 0.360780 0.495599 7 H -0.028325 0.005083 0.003868 -0.024092 0.372530 -0.021031 8 H 0.003844 0.004691 -0.027931 0.382787 -0.027018 -0.005017 9 H -0.003894 -0.002919 -0.032484 0.382200 -0.031481 0.003480 10 H -0.002342 -0.033612 0.365404 -0.031644 0.001235 0.001553 11 H 0.004209 -0.028648 0.377580 -0.025474 0.004158 -0.000121 12 Br 0.092425 0.142437 -0.044670 0.002166 -0.029965 0.003233 13 H -0.034944 0.368199 -0.026342 0.003831 0.003723 -0.000144 14 C 0.368617 -0.047003 0.003953 0.004723 -0.050578 -0.002673 15 H -0.024403 -0.004378 0.000094 -0.000159 0.003694 -0.000017 16 H -0.024534 0.003975 -0.000109 -0.000013 -0.002738 0.000111 17 H -0.026467 -0.001175 -0.000062 0.000024 -0.002517 0.001210 7 8 9 10 11 12 1 C -0.028325 0.003844 -0.003894 -0.002342 0.004209 0.092425 2 C 0.005083 0.004691 -0.002919 -0.033612 -0.028648 0.142437 3 C 0.003868 -0.027931 -0.032484 0.365404 0.377580 -0.044670 4 C -0.024092 0.382787 0.382200 -0.031644 -0.025474 0.002166 5 C 0.372530 -0.027018 -0.031481 0.001235 0.004158 -0.029965 6 H -0.021031 -0.005017 0.003480 0.001553 -0.000121 0.003233 7 H 0.465820 0.000945 -0.004186 -0.000120 -0.000080 -0.004891 8 H 0.000945 0.481884 -0.023383 -0.004785 0.000851 0.000126 9 H -0.004186 -0.023383 0.497830 0.003550 -0.004215 0.008620 10 H -0.000120 -0.004785 0.003550 0.500852 -0.021792 0.004141 11 H -0.000080 0.000851 -0.004215 -0.021792 0.470068 -0.005097 12 Br -0.004891 0.000126 0.008620 0.004141 -0.005097 34.730842 13 H -0.000064 -0.000064 -0.000094 -0.001658 -0.000110 -0.020984 14 C -0.000570 -0.000092 -0.000113 -0.000170 -0.000082 -0.025781 15 H -0.000075 0.000002 0.000004 -0.000001 -0.000002 0.001077 16 H 0.001530 -0.000001 0.000003 -0.000002 0.000002 -0.004352 17 H 0.000041 0.000000 -0.000003 0.000004 -0.000002 0.002901 13 14 15 16 17 1 C -0.034944 0.368617 -0.024403 -0.024534 -0.026467 2 C 0.368199 -0.047003 -0.004378 0.003975 -0.001175 3 C -0.026342 0.003953 0.000094 -0.000109 -0.000062 4 C 0.003831 0.004723 -0.000159 -0.000013 0.000024 5 C 0.003723 -0.050578 0.003694 -0.002738 -0.002517 6 H -0.000144 -0.002673 -0.000017 0.000111 0.001210 7 H -0.000064 -0.000570 -0.000075 0.001530 0.000041 8 H -0.000064 -0.000092 0.000002 -0.000001 0.000000 9 H -0.000094 -0.000113 0.000004 0.000003 -0.000003 10 H -0.001658 -0.000170 -0.000001 -0.000002 0.000004 11 H -0.000110 -0.000082 -0.000002 0.000002 -0.000002 12 Br -0.020984 -0.025781 0.001077 -0.004352 0.002901 13 H 0.446293 -0.000327 0.001651 0.000010 0.000114 14 C -0.000327 5.149206 0.370675 0.370528 0.356901 15 H 0.001651 0.370675 0.472198 -0.021515 -0.019610 16 H 0.000010 0.370528 -0.021515 0.461818 -0.019982 17 H 0.000114 0.356901 -0.019610 -0.019982 0.473963 Mulliken charges: 1 1 C 0.130683 2 C -0.138721 3 C -0.292404 4 C -0.319011 5 C -0.312919 6 H 0.228201 7 H 0.233617 8 H 0.213161 9 H 0.207086 10 H 0.219387 11 H 0.228754 12 Br 0.147771 13 H 0.260910 14 C -0.497213 15 H 0.220766 16 H 0.235270 17 H 0.234661 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130683 2 C 0.122189 3 C 0.155738 4 C 0.101236 5 C 0.148899 12 Br 0.147771 14 C 0.193484 APT charges: 1 1 C 0.640343 2 C 0.260042 3 C -0.036331 4 C 0.062371 5 C -0.123040 6 H 0.055549 7 H 0.067739 8 H 0.040341 9 H 0.018554 10 H 0.039021 11 H 0.060024 12 Br -0.202741 13 H 0.059888 14 C -0.156059 15 H 0.055860 16 H 0.076656 17 H 0.081782 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.640343 2 C 0.319930 3 C 0.062714 4 C 0.121266 5 C 0.000248 12 Br -0.202741 14 C 0.058240 Electronic spatial extent (au): = 1027.6231 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7048 Y= 1.9840 Z= 1.2468 Tot= 3.5786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6906 YY= -41.6929 ZZ= -46.3752 XY= -0.4213 XZ= -0.4412 YZ= -0.3445 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8956 YY= 1.8933 ZZ= -2.7889 XY= -0.4213 XZ= -0.4412 YZ= -0.3445 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.0073 YYY= 4.3069 ZZZ= -1.1625 XYY= 7.4333 XXY= -7.0709 XXZ= -4.6463 XZZ= 9.4908 YZZ= -2.9142 YYZ= 0.5581 XYZ= 2.0977 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -499.8515 YYYY= -403.6033 ZZZZ= -186.9609 XXXY= -18.2959 XXXZ= -10.2635 YYYX= -17.1518 YYYZ= 2.8771 ZZZX= -5.9633 ZZZY= -1.0724 XXYY= -155.3892 XXZZ= -117.8678 YYZZ= -104.1520 XXYZ= 2.2779 YYXZ= -4.7701 ZZXY= -3.2957 N-N= 5.334419984888D+02 E-N=-7.725614908102D+03 KE= 2.788002438074D+03 Exact polarizability: 85.584 -3.988 77.961 -2.268 -0.606 64.534 Approx polarizability: 146.020 -21.828 115.517 -14.725 3.234 102.963 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 --- -6.6498 -1.3341 -0.0075 0.0094 0.0152 9.2250 Low frequencies --- 154.5537 179.6009 196.0836 Diagonal vibrational polarizability: 16.6160660 27.0104322 5.1596885 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 -- 154.5526 179.6006 196.0836 Red. masses -- 3.5814 1.7025 2.9861 Frc consts -- 0.0504 0.0324 0.0676 IR Inten -- 23.0295 2.7102 1.3583 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.10 0.00 -0.00 -0.03 0.01 -0.00 0.08 0.04 2 6 -0.06 -0.03 0.11 -0.03 -0.03 0.01 0.04 0.07 0.04 3 6 -0.08 0.02 0.09 0.02 -0.07 -0.04 0.08 0.03 -0.00 4 6 0.06 -0.07 0.04 -0.00 -0.01 -0.02 0.29 -0.05 -0.08 5 6 0.20 -0.11 -0.09 -0.08 0.02 0.07 0.01 0.02 0.06 6 1 0.20 -0.02 -0.31 -0.07 -0.04 0.24 -0.08 -0.18 0.20 7 1 0.39 -0.29 -0.09 -0.21 0.12 0.07 -0.10 0.19 0.07 8 1 0.05 -0.00 -0.03 0.01 -0.05 -0.03 0.38 -0.29 -0.28 9 1 0.07 -0.20 0.16 0.02 0.07 -0.07 0.57 0.12 0.01 10 1 -0.12 0.17 0.01 0.01 -0.16 -0.02 -0.03 0.04 -0.14 11 1 -0.20 0.02 0.23 0.08 -0.07 -0.10 0.10 0.05 0.09 12 35 -0.07 0.07 -0.04 -0.01 0.03 0.01 -0.08 -0.04 -0.01 13 1 0.00 -0.06 0.08 -0.04 -0.05 0.02 0.04 0.07 0.04 14 6 0.11 -0.08 0.09 0.14 -0.06 -0.09 0.01 0.08 -0.00 15 1 -0.03 -0.09 0.26 -0.06 -0.06 0.16 0.06 0.08 -0.06 16 1 0.33 -0.11 0.14 0.54 -0.32 -0.11 -0.06 0.07 -0.02 17 1 0.03 -0.07 -0.09 0.10 0.18 -0.52 0.04 0.08 0.05 4 5 6 A A A Frequencies -- 223.6935 268.2637 337.7937 Red. masses -- 1.3833 2.0614 2.4842 Frc consts -- 0.0408 0.0874 0.1670 IR Inten -- 6.1030 5.5475 2.7315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.01 0.02 0.04 0.01 -0.09 0.05 -0.14 2 6 0.02 0.03 -0.01 0.05 0.03 0.00 -0.00 0.12 -0.10 3 6 0.01 0.04 0.02 0.18 -0.10 -0.04 0.08 0.03 0.02 4 6 0.01 0.01 0.02 -0.03 0.04 0.02 -0.01 -0.07 0.03 5 6 0.01 0.01 -0.01 0.10 0.01 -0.06 -0.12 -0.04 -0.09 6 1 -0.01 0.01 -0.07 0.11 0.11 -0.26 -0.14 -0.08 -0.08 7 1 0.05 -0.02 -0.01 0.26 -0.13 -0.06 -0.20 -0.10 -0.13 8 1 0.01 0.01 0.02 -0.10 0.19 0.23 0.00 -0.15 0.09 9 1 0.00 -0.01 0.03 -0.27 -0.04 -0.11 0.00 -0.07 0.03 10 1 0.01 0.08 0.02 0.22 -0.44 0.11 0.09 -0.02 0.05 11 1 -0.01 0.04 0.05 0.44 -0.08 -0.30 0.19 0.07 0.04 12 35 0.02 -0.03 -0.02 -0.06 -0.01 0.02 -0.00 -0.00 0.01 13 1 0.04 0.03 -0.02 0.02 0.04 0.02 -0.05 0.27 -0.11 14 6 -0.10 0.05 0.06 0.00 0.05 -0.02 0.12 -0.06 0.16 15 1 -0.44 0.15 0.48 -0.01 0.09 -0.00 0.08 -0.43 0.25 16 1 0.38 -0.07 0.13 0.01 0.03 -0.03 0.29 0.18 0.31 17 1 -0.32 0.12 -0.46 -0.02 0.05 -0.05 0.21 -0.01 0.28 7 8 9 A A A Frequencies -- 420.5959 473.9485 570.6371 Red. masses -- 2.5352 3.2940 3.4351 Frc consts -- 0.2642 0.4359 0.6590 IR Inten -- 27.4848 22.7763 0.1899 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.10 -0.19 -0.11 0.02 0.07 0.07 0.14 0.02 2 6 0.09 -0.02 -0.07 0.31 -0.18 -0.18 -0.02 -0.04 -0.08 3 6 0.04 0.03 -0.03 0.03 0.06 -0.02 -0.08 -0.07 -0.05 4 6 -0.02 0.02 -0.01 -0.00 -0.01 -0.01 -0.08 -0.19 -0.02 5 6 -0.01 0.00 0.03 -0.01 -0.01 -0.03 0.04 -0.14 0.05 6 1 0.13 -0.03 0.52 -0.07 0.01 -0.26 0.01 -0.26 0.23 7 1 -0.43 0.16 -0.02 0.20 -0.06 0.00 -0.18 -0.04 0.03 8 1 -0.03 0.05 0.05 -0.00 -0.02 0.04 -0.16 0.05 0.07 9 1 -0.07 0.01 -0.05 -0.02 -0.03 -0.01 -0.26 -0.31 -0.07 10 1 0.08 0.14 -0.02 0.14 0.54 -0.06 -0.09 0.06 -0.10 11 1 -0.05 0.02 0.02 -0.37 -0.02 0.15 -0.11 -0.04 0.12 12 35 -0.03 0.01 0.03 -0.04 0.02 0.03 0.00 -0.00 0.00 13 1 0.05 0.04 -0.06 0.28 -0.22 -0.16 -0.03 -0.22 -0.04 14 6 -0.06 -0.02 0.01 0.02 -0.04 -0.02 0.10 0.31 0.04 15 1 -0.18 0.12 0.14 0.04 -0.10 -0.05 0.13 0.28 0.01 16 1 -0.05 0.21 0.12 0.04 -0.14 -0.06 0.12 0.28 0.02 17 1 -0.29 -0.33 -0.01 0.11 0.12 -0.05 0.14 0.35 0.05 10 11 12 A A A Frequencies -- 651.8749 773.7237 851.5892 Red. masses -- 2.0907 2.1279 1.9320 Frc consts -- 0.5234 0.7506 0.8255 IR Inten -- 8.5614 20.2229 7.7278 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.08 -0.11 0.04 -0.02 -0.02 -0.00 -0.05 2 6 -0.01 -0.11 -0.10 -0.02 0.00 -0.13 -0.10 -0.07 0.00 3 6 -0.10 -0.12 0.10 -0.07 -0.04 0.09 0.09 -0.14 0.06 4 6 0.03 0.06 0.11 0.05 0.03 0.03 0.10 0.01 0.04 5 6 -0.05 0.07 -0.03 0.21 -0.01 0.01 -0.02 0.13 -0.07 6 1 0.01 0.21 -0.20 0.18 -0.23 0.46 -0.03 0.09 -0.02 7 1 0.02 -0.21 -0.09 -0.18 0.39 0.03 -0.08 0.12 -0.09 8 1 0.16 -0.23 -0.29 -0.01 0.37 -0.06 0.01 0.17 0.40 9 1 0.42 0.24 0.29 -0.09 -0.17 0.10 -0.24 -0.04 -0.21 10 1 0.01 -0.29 0.28 -0.02 -0.17 0.18 -0.04 0.36 -0.25 11 1 0.02 -0.15 -0.17 0.08 -0.02 -0.06 -0.28 -0.15 0.51 12 35 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 13 1 0.07 -0.11 -0.14 0.00 0.13 -0.17 -0.16 0.02 0.01 14 6 0.03 0.08 -0.01 -0.06 -0.06 -0.01 -0.00 0.03 -0.00 15 1 0.00 0.10 0.02 -0.02 -0.26 -0.04 0.02 0.03 -0.02 16 1 0.02 0.16 0.02 0.03 -0.11 -0.01 0.00 0.01 -0.01 17 1 -0.03 0.00 0.00 0.10 0.12 0.03 0.01 0.05 -0.00 13 14 15 A A A Frequencies -- 870.8651 908.6590 928.8276 Red. masses -- 3.0546 2.3853 1.8944 Frc consts -- 1.3649 1.1604 0.9629 IR Inten -- 2.0966 8.4244 5.6590 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 -0.01 -0.02 -0.00 -0.05 -0.00 -0.08 2 6 -0.14 0.05 -0.21 -0.07 -0.09 0.03 0.11 0.04 0.10 3 6 0.04 0.01 -0.14 0.04 0.12 -0.14 -0.05 -0.11 -0.02 4 6 0.03 -0.02 0.12 0.11 0.14 0.16 0.03 0.10 -0.01 5 6 0.07 -0.02 0.26 -0.02 -0.12 -0.07 0.00 -0.10 0.09 6 1 0.14 0.27 -0.19 -0.03 -0.23 0.15 0.06 0.04 -0.06 7 1 0.36 -0.38 0.23 -0.35 -0.22 -0.16 0.02 -0.30 0.04 8 1 0.05 -0.07 0.09 0.10 0.09 0.30 0.01 0.22 -0.07 9 1 0.08 0.19 -0.03 0.02 -0.01 0.21 -0.04 0.20 -0.16 10 1 0.02 0.24 -0.24 0.09 0.04 -0.05 -0.17 0.03 -0.20 11 1 0.03 0.09 0.18 -0.11 0.02 -0.39 -0.34 -0.21 -0.08 12 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.29 -0.02 -0.15 -0.16 -0.37 0.13 -0.00 0.37 0.10 14 6 -0.01 -0.07 -0.02 -0.03 0.04 0.02 -0.03 0.04 -0.05 15 1 -0.05 -0.06 0.03 0.05 -0.07 -0.06 -0.09 -0.36 0.06 16 1 -0.04 -0.01 0.01 0.04 -0.10 -0.03 0.22 0.28 0.13 17 1 -0.08 -0.16 -0.02 0.12 0.22 0.02 0.10 0.08 0.14 16 17 18 A A A Frequencies -- 958.5783 1006.2559 1021.3149 Red. masses -- 1.4017 1.3722 1.6798 Frc consts -- 0.7589 0.8186 1.0323 IR Inten -- 11.5473 11.6248 6.2284 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.03 0.05 -0.02 0.03 0.03 -0.02 -0.01 2 6 -0.02 -0.01 0.01 0.04 0.05 -0.06 -0.08 -0.01 -0.04 3 6 0.08 0.00 0.01 -0.05 -0.04 -0.01 0.04 0.02 0.10 4 6 -0.09 -0.01 -0.03 0.03 0.03 0.01 0.03 0.11 -0.11 5 6 0.04 -0.00 -0.01 -0.04 -0.03 -0.01 -0.05 -0.09 0.04 6 1 0.28 0.27 0.14 -0.07 -0.07 -0.04 -0.10 -0.10 -0.10 7 1 -0.04 0.01 -0.02 -0.11 -0.18 -0.06 -0.03 -0.29 0.00 8 1 -0.00 -0.28 -0.21 0.01 0.12 0.01 -0.02 0.35 -0.16 9 1 0.19 0.18 0.04 -0.05 0.01 -0.04 -0.09 0.13 -0.23 10 1 0.18 0.17 0.08 -0.08 -0.03 -0.06 -0.02 -0.02 0.05 11 1 -0.00 0.01 0.14 -0.11 -0.08 -0.07 0.27 0.13 0.30 12 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 13 1 -0.17 0.10 0.06 -0.15 0.53 -0.07 0.45 -0.35 -0.22 14 6 -0.09 0.06 0.05 0.02 -0.02 0.11 -0.02 0.01 0.03 15 1 0.10 -0.20 -0.16 0.18 0.39 -0.14 0.05 -0.02 -0.06 16 1 0.12 -0.26 -0.05 -0.23 -0.46 -0.16 0.01 -0.12 -0.03 17 1 0.25 0.50 0.04 -0.01 0.14 -0.18 0.06 0.13 -0.01 19 20 21 A A A Frequencies -- 1039.9523 1091.8337 1157.7226 Red. masses -- 1.4262 1.6045 1.2170 Frc consts -- 0.9088 1.1269 0.9610 IR Inten -- 17.4945 14.5904 17.1640 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.04 -0.04 0.08 0.04 0.04 -0.03 -0.03 2 6 0.03 0.04 0.01 -0.01 0.09 0.03 -0.06 0.07 0.01 3 6 -0.08 0.02 -0.04 0.03 -0.09 -0.05 0.04 -0.05 -0.04 4 6 0.05 -0.08 0.04 -0.08 0.02 0.06 -0.02 0.01 0.02 5 6 -0.02 0.08 0.01 0.06 -0.03 -0.07 -0.01 0.01 0.02 6 1 0.06 0.21 -0.04 0.23 0.08 0.22 -0.28 -0.31 -0.12 7 1 0.07 0.02 0.01 -0.34 -0.14 -0.18 0.26 0.26 0.14 8 1 0.02 -0.12 0.34 -0.01 -0.18 -0.13 -0.01 0.06 -0.11 9 1 -0.11 -0.10 -0.07 0.14 0.24 0.04 0.06 -0.19 0.27 10 1 -0.33 -0.24 -0.25 -0.08 0.13 -0.25 0.28 0.22 0.15 11 1 0.08 0.05 -0.12 -0.14 -0.09 0.15 -0.34 -0.20 -0.18 12 35 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 13 1 0.51 -0.11 -0.17 0.51 -0.22 -0.13 0.35 0.00 -0.16 14 6 -0.08 0.00 0.02 0.03 -0.06 0.01 -0.02 0.01 0.01 15 1 0.04 -0.21 -0.10 -0.02 0.13 0.05 0.04 -0.04 -0.05 16 1 0.09 -0.18 -0.02 -0.13 -0.06 -0.04 0.04 -0.05 0.00 17 1 0.14 0.28 0.03 -0.09 -0.17 -0.05 0.02 0.07 -0.00 22 23 24 A A A Frequencies -- 1177.0335 1245.6116 1261.3452 Red. masses -- 1.6344 1.2674 1.5622 Frc consts -- 1.3341 1.1586 1.4644 IR Inten -- 3.3383 7.6173 5.5466 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.13 -0.01 -0.04 0.04 -0.02 -0.11 -0.11 -0.06 2 6 0.06 0.04 0.03 -0.04 0.01 0.02 0.01 -0.03 0.05 3 6 -0.03 -0.05 -0.03 -0.00 0.03 0.04 0.03 0.03 -0.07 4 6 0.01 -0.06 0.02 0.06 -0.06 -0.08 0.02 -0.06 0.06 5 6 -0.02 0.08 0.00 -0.01 0.01 0.04 -0.02 0.04 0.02 6 1 -0.17 -0.07 -0.12 0.29 0.41 0.07 0.15 0.29 0.02 7 1 -0.22 -0.28 -0.13 -0.15 -0.26 -0.06 -0.03 -0.04 0.00 8 1 -0.04 0.36 -0.36 0.01 0.04 0.13 -0.04 0.53 -0.48 9 1 -0.03 -0.19 0.11 -0.09 -0.14 -0.14 0.03 -0.27 0.26 10 1 0.11 0.06 0.10 0.31 0.10 0.38 -0.04 0.01 -0.14 11 1 0.07 0.02 0.15 -0.32 -0.16 -0.38 0.17 0.11 0.11 12 35 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 13 1 -0.28 -0.35 0.27 0.10 -0.07 -0.02 0.16 0.10 -0.04 14 6 -0.07 -0.07 -0.00 0.02 -0.02 0.01 0.05 0.04 0.02 15 1 -0.02 -0.27 -0.06 -0.00 0.07 0.02 0.05 0.25 0.00 16 1 0.01 -0.18 -0.03 -0.08 -0.04 -0.02 -0.05 0.09 0.02 17 1 0.04 0.08 0.00 -0.03 -0.04 -0.04 -0.01 0.01 -0.06 25 26 27 A A A Frequencies -- 1280.9719 1314.8885 1343.0444 Red. masses -- 1.5845 2.1256 1.4675 Frc consts -- 1.5319 2.1653 1.5596 IR Inten -- 4.7434 19.8659 2.2529 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.17 -0.04 0.05 -0.11 -0.05 -0.06 -0.03 2 6 -0.04 -0.03 -0.03 -0.04 -0.14 0.07 0.02 0.03 0.04 3 6 -0.02 -0.01 -0.05 0.06 0.08 0.02 -0.12 -0.03 -0.10 4 6 0.01 0.01 -0.03 -0.07 -0.05 -0.02 0.03 -0.03 0.05 5 6 -0.01 0.05 -0.02 0.14 0.11 0.09 0.04 0.02 -0.01 6 1 -0.03 0.00 0.01 -0.36 -0.44 -0.22 -0.09 -0.17 0.00 7 1 -0.29 -0.34 -0.18 -0.31 -0.37 -0.13 0.01 0.01 -0.02 8 1 0.01 -0.02 0.04 -0.05 -0.16 -0.01 0.03 -0.02 0.11 9 1 0.00 -0.22 0.18 0.05 0.14 -0.09 -0.05 0.40 -0.42 10 1 0.17 0.10 0.12 -0.11 -0.11 -0.11 0.41 0.15 0.46 11 1 0.13 0.08 0.11 -0.07 0.01 -0.13 0.24 0.16 0.24 12 35 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 13 1 0.20 0.52 -0.25 0.17 0.28 -0.10 0.10 -0.02 0.02 14 6 -0.02 0.02 -0.08 0.01 -0.01 0.03 0.01 0.01 0.01 15 1 -0.14 -0.18 0.10 0.08 0.01 -0.06 0.04 0.09 -0.02 16 1 0.18 0.15 0.04 -0.09 -0.04 -0.02 -0.01 0.06 0.03 17 1 0.08 -0.05 0.22 -0.06 0.02 -0.13 -0.00 0.04 -0.05 28 29 30 A A A Frequencies -- 1370.5779 1423.9596 1432.5554 Red. masses -- 1.5461 1.2458 2.2055 Frc consts -- 1.7112 1.4883 2.6668 IR Inten -- 5.9898 7.3616 49.0724 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.08 -0.01 -0.06 0.02 0.08 0.20 -0.02 2 6 0.03 -0.01 0.04 0.01 0.06 -0.03 -0.05 -0.15 0.07 3 6 -0.05 -0.06 -0.05 0.01 -0.01 0.03 0.00 0.02 -0.04 4 6 -0.00 0.11 -0.10 -0.01 0.00 -0.01 0.00 -0.02 0.04 5 6 0.02 -0.01 0.06 0.02 0.04 0.01 -0.07 -0.09 -0.04 6 1 0.06 0.08 -0.02 -0.07 -0.12 0.06 0.14 0.15 0.06 7 1 -0.02 -0.06 0.04 -0.01 -0.19 -0.05 0.23 0.30 0.12 8 1 0.04 -0.32 0.37 0.00 -0.06 0.02 -0.01 0.13 -0.10 9 1 0.06 -0.45 0.48 -0.01 -0.04 0.02 0.01 0.12 -0.07 10 1 0.08 0.04 0.07 -0.06 -0.01 -0.05 0.09 -0.00 0.07 11 1 0.25 0.11 0.33 -0.06 -0.05 -0.07 0.08 0.08 0.11 12 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.01 -0.05 0.07 -0.08 -0.17 0.05 0.19 0.45 -0.14 14 6 0.02 -0.02 0.03 -0.01 -0.09 -0.02 -0.03 -0.13 -0.00 15 1 0.06 0.06 -0.04 -0.14 0.41 0.09 -0.05 0.06 -0.00 16 1 -0.12 0.01 0.00 -0.12 0.48 0.21 -0.22 0.29 0.13 17 1 -0.04 0.04 -0.16 0.37 0.48 -0.05 0.17 0.33 -0.23 31 32 33 A A A Frequencies -- 1458.8523 1481.8415 1489.4371 Red. masses -- 1.0804 1.0780 1.0882 Frc consts -- 1.3548 1.3947 1.4224 IR Inten -- 14.2322 28.9044 4.5404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 -0.01 0.03 -0.05 -0.00 0.02 -0.03 2 6 0.00 -0.01 0.00 0.01 -0.02 0.01 -0.01 -0.02 0.02 3 6 0.01 0.01 -0.01 0.01 0.02 -0.03 -0.03 -0.04 0.04 4 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 5 6 -0.03 0.05 -0.04 -0.00 -0.00 0.01 -0.01 0.01 -0.00 6 1 0.03 -0.20 0.62 -0.01 -0.04 0.06 -0.01 -0.06 0.12 7 1 0.52 -0.43 -0.02 0.11 -0.02 0.03 0.14 -0.07 0.01 8 1 0.01 -0.03 -0.04 -0.01 0.01 0.04 0.03 -0.08 -0.07 9 1 -0.04 -0.04 0.00 0.04 0.01 0.03 -0.10 -0.04 -0.04 10 1 -0.01 -0.11 0.02 0.03 -0.27 0.10 -0.03 0.58 -0.20 11 1 -0.09 -0.00 0.08 -0.18 0.01 0.23 0.47 0.03 -0.42 12 35 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 13 1 0.01 0.02 -0.01 0.01 0.02 0.01 0.02 0.03 0.01 14 6 0.01 0.02 0.01 0.00 -0.00 -0.03 0.01 0.00 -0.01 15 1 0.05 -0.17 -0.03 -0.31 0.30 0.34 -0.15 0.07 0.19 16 1 -0.08 0.01 -0.02 0.01 -0.36 -0.18 -0.07 -0.17 -0.11 17 1 -0.10 -0.03 -0.14 0.26 -0.02 0.51 0.10 0.00 0.19 34 35 36 A A A Frequencies -- 1510.3437 1528.2197 3005.3477 Red. masses -- 1.1012 1.0873 1.0724 Frc consts -- 1.4801 1.4962 5.7066 IR Inten -- 10.4608 13.9596 12.7760 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.03 -0.06 -0.05 0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.06 0.05 0.01 6 1 0.02 -0.02 0.11 -0.00 -0.03 0.06 0.77 -0.54 -0.25 7 1 0.08 -0.07 0.00 0.05 -0.04 -0.01 -0.05 -0.02 0.14 8 1 0.00 -0.03 -0.01 -0.21 0.46 0.47 -0.01 -0.00 -0.01 9 1 -0.02 -0.02 0.00 0.60 0.28 0.22 -0.02 0.02 0.03 10 1 -0.00 0.05 -0.02 -0.01 0.10 -0.04 -0.01 0.00 0.01 11 1 0.05 0.01 -0.03 0.08 -0.01 -0.08 0.00 -0.01 0.00 12 35 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 13 1 0.00 0.01 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 14 6 -0.06 -0.05 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 15 1 0.24 0.44 -0.41 0.00 -0.01 -0.00 0.03 -0.00 0.02 16 1 0.65 -0.01 0.21 0.01 -0.00 0.00 0.01 0.01 -0.04 17 1 -0.04 -0.17 0.21 -0.00 0.00 0.00 -0.12 0.09 0.06 37 38 39 A A A Frequencies -- 3037.3283 3038.1822 3105.6665 Red. masses -- 1.0515 1.0722 1.0653 Frc consts -- 5.7153 5.8310 6.0539 IR Inten -- 10.5559 3.1022 3.1809 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 6 0.01 -0.00 -0.01 -0.05 0.00 0.05 -0.00 0.01 -0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.05 5 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 6 1 0.13 -0.09 -0.04 0.02 -0.02 -0.01 -0.01 0.01 0.01 7 1 -0.01 -0.00 0.02 0.00 -0.00 -0.00 0.03 0.03 -0.13 8 1 -0.00 0.00 -0.00 -0.02 -0.01 -0.00 0.44 0.09 0.05 9 1 -0.00 0.00 0.00 -0.03 0.04 0.04 -0.48 0.49 0.54 10 1 -0.07 0.02 0.06 0.72 -0.22 -0.61 -0.02 0.01 0.02 11 1 0.01 -0.02 0.00 -0.07 0.19 -0.03 0.03 -0.09 0.02 12 35 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 -0.00 0.02 0.00 0.00 0.00 14 6 -0.03 0.05 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 15 1 -0.23 -0.01 -0.17 -0.02 -0.00 -0.02 -0.00 -0.00 -0.00 16 1 -0.08 -0.11 0.26 -0.01 -0.01 0.03 -0.00 -0.00 0.01 17 1 0.67 -0.48 -0.34 0.07 -0.05 -0.03 -0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3124.1406 3129.9802 3143.3934 Red. masses -- 1.0831 1.0885 1.0926 Frc consts -- 6.2287 6.2830 6.3606 IR Inten -- 0.9359 1.0067 0.1354 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 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.08 0.01 4 6 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 5 6 -0.01 -0.00 0.02 0.02 0.01 -0.08 0.00 0.00 -0.00 6 1 0.02 -0.02 -0.00 -0.10 0.08 0.02 0.00 -0.00 -0.00 7 1 0.06 0.06 -0.27 -0.19 -0.21 0.89 -0.00 -0.00 0.02 8 1 -0.03 -0.01 -0.00 0.10 0.02 0.01 0.13 0.03 0.02 9 1 0.02 -0.02 -0.03 -0.05 0.05 0.05 -0.02 0.02 0.02 10 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.13 0.03 0.12 11 1 -0.01 0.02 -0.00 0.01 -0.03 0.01 -0.29 0.91 -0.19 12 35 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.03 14 6 0.07 0.01 -0.04 0.02 0.00 -0.01 -0.00 -0.00 0.00 15 1 -0.36 -0.03 -0.31 -0.12 -0.01 -0.10 0.00 0.00 0.00 16 1 -0.16 -0.30 0.66 -0.05 -0.09 0.19 0.00 0.00 -0.01 17 1 -0.27 0.21 0.13 -0.08 0.06 0.04 0.00 -0.00 -0.00 43 44 45 A A A Frequencies -- 3161.5748 3175.9019 3212.8440 Red. masses -- 1.1039 1.1061 1.0925 Frc consts -- 6.5014 6.5735 6.6444 IR Inten -- 1.1569 0.5254 4.8248 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 -0.04 -0.01 -0.08 3 6 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.09 0.00 0.01 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 1 0.03 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 7 1 0.01 0.01 -0.04 -0.00 -0.00 0.02 0.00 0.00 -0.01 8 1 0.85 0.20 0.12 0.00 0.00 0.00 -0.01 -0.00 -0.00 9 1 0.24 -0.26 -0.28 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 0.04 -0.01 -0.04 0.00 -0.00 -0.00 -0.01 0.00 0.01 11 1 0.03 -0.09 0.02 0.00 -0.00 0.00 0.01 -0.03 0.01 12 35 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.40 0.17 0.90 14 6 -0.00 -0.00 0.00 -0.05 0.02 -0.08 -0.00 0.00 -0.00 15 1 0.00 0.00 0.00 0.64 0.05 0.51 0.01 0.00 0.01 16 1 0.00 0.00 -0.00 -0.14 -0.23 0.49 -0.00 -0.00 0.00 17 1 0.00 -0.00 -0.00 0.05 -0.03 -0.04 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 35 and mass 78.91834 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 160.99659 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 750.079535 1090.524377 1440.803326 X 0.994265 0.103887 0.025394 Y -0.103667 0.994563 -0.009847 Z -0.026279 0.007159 0.999629 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 0.07942 0.06012 Rotational constants (GHZ): 2.40607 1.65493 1.25259 Zero-point vibrational energy 386031.4 (Joules/Mol) 92.26372 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 222.37 258.41 282.12 321.85 385.97 (Kelvin) 486.01 605.14 681.91 821.02 937.90 1113.22 1225.25 1252.98 1307.36 1336.38 1379.18 1447.78 1469.44 1496.26 1570.91 1665.70 1693.49 1792.16 1814.79 1843.03 1891.83 1932.34 1971.96 2048.76 2061.13 2098.96 2132.04 2142.97 2173.05 2198.77 4324.03 4370.04 4371.27 4468.36 4494.94 4503.34 4522.64 4548.80 4569.41 4622.57 Zero-point correction= 0.147032 (Hartree/Particle) Thermal correction to Energy= 0.154492 Thermal correction to Enthalpy= 0.155436 Thermal correction to Gibbs Free Energy= 0.114737 Sum of electronic and zero-point Energies= -2805.941681 Sum of electronic and thermal Energies= -2805.934220 Sum of electronic and thermal Enthalpies= -2805.933276 Sum of electronic and thermal Free Energies= -2805.973975 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 96.945 27.909 85.658 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.138 Rotational 0.889 2.981 28.557 Vibrational 95.168 21.948 15.963 Vibration 1 0.620 1.898 2.615 Vibration 2 0.629 1.867 2.333 Vibration 3 0.636 1.845 2.170 Vibration 4 0.649 1.805 1.929 Vibration 5 0.673 1.731 1.607 Vibration 6 0.718 1.600 1.223 Vibration 7 0.783 1.425 0.890 Vibration 8 0.831 1.308 0.727 Vibration 9 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.167702D-52 -52.775463 -121.519994 Total V=0 0.715014D+15 14.854314 34.203323 Vib (Bot) 0.537451D-66 -66.269661 -152.591534 Vib (Bot) 1 0.131022D+01 0.117346 0.270198 Vib (Bot) 2 0.111847D+01 0.048625 0.111963 Vib (Bot) 3 0.101840D+01 0.007917 0.018230 Vib (Bot) 4 0.882883D+00 -0.054097 -0.124563 Vib (Bot) 5 0.721051D+00 -0.142034 -0.327045 Vib (Bot) 6 0.550464D+00 -0.259271 -0.596995 Vib (Bot) 7 0.417287D+00 -0.379565 -0.873982 Vib (Bot) 8 0.354705D+00 -0.450133 -1.036469 Vib (Bot) 9 0.269538D+00 -0.569380 -1.311047 Vib (V=0) 0.229148D+02 1.360116 3.131783 Vib (V=0) 1 0.190239D+01 0.279299 0.643109 Vib (V=0) 2 0.172514D+01 0.236825 0.545311 Vib (V=0) 3 0.163452D+01 0.213390 0.491348 Vib (V=0) 4 0.151463D+01 0.180308 0.415174 Vib (V=0) 5 0.137745D+01 0.139075 0.320232 Vib (V=0) 6 0.124365D+01 0.094697 0.218048 Vib (V=0) 7 0.115125D+01 0.061170 0.140849 Vib (V=0) 8 0.111304D+01 0.046510 0.107093 Vib (V=0) 9 0.106802D+01 0.028581 0.065810 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.802932D+08 7.904679 18.201196 Rotational 0.388615D+06 5.589519 12.870344 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000086 -0.000011869 -0.000011172 2 6 -0.000009302 -0.000003911 0.000027280 3 6 0.000004816 -0.000002479 -0.000006846 4 6 -0.000004375 -0.000005042 -0.000002519 5 6 0.000004737 0.000022068 0.000007181 6 1 0.000003826 0.000000630 -0.000001407 7 1 -0.000001582 -0.000004785 -0.000001260 8 1 -0.000002421 0.000001809 -0.000002146 9 1 0.000005489 -0.000002955 -0.000002314 10 1 0.000003697 0.000004671 0.000004860 11 1 -0.000007226 -0.000002174 -0.000002728 12 35 0.000001418 0.000008938 -0.000002617 13 1 0.000002143 -0.000000486 -0.000006027 14 6 -0.000001664 -0.000004894 -0.000004389 15 1 0.000001340 -0.000001523 -0.000000784 16 1 -0.000000621 -0.000002640 0.000003362 17 1 -0.000000191 0.000004642 0.000001527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027280 RMS 0.000006640 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009434 RMS 0.000002636 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 --- 0.00192 0.00300 0.00586 0.00841 0.01577 Eigenvalues --- 0.02563 0.02894 0.03714 0.03794 0.04079 Eigenvalues --- 0.04178 0.04325 0.04590 0.05076 0.05737 Eigenvalues --- 0.06203 0.06428 0.06957 0.07657 0.08674 Eigenvalues --- 0.09104 0.09451 0.11087 0.12860 0.13610 Eigenvalues --- 0.14541 0.16762 0.18583 0.21801 0.23054 Eigenvalues --- 0.24100 0.28720 0.30123 0.31302 0.32340 Eigenvalues --- 0.32539 0.33046 0.33561 0.34348 0.34731 Eigenvalues --- 0.34854 0.35005 0.35260 0.35449 0.36351 Angle between quadratic step and forces= 70.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016987 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77903 0.00001 0.00000 0.00004 0.00004 2.77907 R2 2.83871 0.00000 0.00000 -0.00001 -0.00001 2.83870 R3 4.24947 0.00001 0.00000 0.00008 0.00008 4.24955 R4 2.81029 0.00000 0.00000 -0.00000 -0.00000 2.81029 R5 2.85098 0.00000 0.00000 0.00000 0.00000 2.85098 R6 3.90568 0.00001 0.00000 0.00007 0.00007 3.90575 R7 2.05513 -0.00001 0.00000 -0.00002 -0.00002 2.05511 R8 2.92133 0.00000 0.00000 0.00002 0.00002 2.92135 R9 2.08097 -0.00000 0.00000 -0.00001 -0.00001 2.08096 R10 2.06484 -0.00001 0.00000 -0.00001 -0.00001 2.06483 R11 2.91885 -0.00001 0.00000 -0.00002 -0.00002 2.91883 R12 2.06240 -0.00000 0.00000 -0.00000 -0.00000 2.06240 R13 2.06680 -0.00000 0.00000 -0.00001 -0.00001 2.06679 R14 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 R15 2.06697 -0.00000 0.00000 -0.00000 -0.00000 2.06697 R16 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06307 R17 2.06657 -0.00000 0.00000 -0.00001 -0.00001 2.06655 R18 2.08140 -0.00001 0.00000 -0.00001 -0.00001 2.08138 A1 1.88971 0.00000 0.00000 0.00001 0.00001 1.88972 A2 2.18720 -0.00000 0.00000 -0.00002 -0.00002 2.18718 A3 1.89497 -0.00000 0.00000 -0.00009 -0.00009 1.89488 A4 2.16308 0.00000 0.00000 0.00002 0.00002 2.16310 A5 1.90088 0.00000 0.00000 0.00004 0.00004 1.90092 A6 1.90418 -0.00000 0.00000 0.00000 0.00000 1.90418 A7 2.11530 -0.00000 0.00000 -0.00003 -0.00003 2.11527 A8 1.94122 -0.00000 0.00000 -0.00006 -0.00006 1.94116 A9 2.13453 0.00001 0.00000 0.00005 0.00005 2.13458 A10 1.85410 0.00000 0.00000 0.00001 0.00001 1.85410 A11 1.82251 0.00000 0.00000 0.00004 0.00004 1.82256 A12 1.84523 0.00000 0.00000 0.00008 0.00008 1.84531 A13 1.97817 -0.00000 0.00000 -0.00010 -0.00010 1.97807 A14 1.94423 0.00000 0.00000 0.00004 0.00004 1.94427 A15 2.00105 0.00000 0.00000 -0.00000 -0.00000 2.00105 A16 1.86791 -0.00000 0.00000 -0.00005 -0.00005 1.86785 A17 1.82003 0.00000 0.00000 0.00005 0.00005 1.82007 A18 1.96010 0.00000 0.00000 -0.00003 -0.00003 1.96007 A19 1.92536 0.00000 0.00000 0.00006 0.00006 1.92542 A20 1.95990 -0.00000 0.00000 -0.00006 -0.00006 1.95984 A21 1.92095 -0.00000 0.00000 0.00004 0.00004 1.92099 A22 1.87787 -0.00000 0.00000 -0.00005 -0.00005 1.87782 A23 1.85357 0.00000 0.00000 0.00005 0.00005 1.85362 A24 1.81584 -0.00000 0.00000 0.00002 0.00002 1.81586 A25 1.98124 -0.00000 0.00000 -0.00002 -0.00002 1.98122 A26 1.93632 -0.00000 0.00000 -0.00002 -0.00002 1.93630 A27 2.01660 0.00000 0.00000 0.00004 0.00004 2.01663 A28 1.85098 -0.00000 0.00000 -0.00007 -0.00007 1.85091 A29 1.97142 -0.00000 0.00000 -0.00001 -0.00001 1.97142 A30 1.94736 0.00000 0.00000 0.00002 0.00002 1.94738 A31 1.86399 -0.00000 0.00000 -0.00002 -0.00002 1.86397 A32 1.92052 -0.00000 0.00000 0.00001 0.00001 1.92053 A33 1.88906 -0.00000 0.00000 -0.00002 -0.00002 1.88904 A34 1.86666 0.00000 0.00000 0.00002 0.00002 1.86667 D1 -0.10620 -0.00000 0.00000 -0.00004 -0.00004 -0.10624 D2 -2.73382 -0.00000 0.00000 -0.00010 -0.00010 -2.73392 D3 2.73237 -0.00000 0.00000 0.00001 0.00001 2.73237 D4 0.10474 -0.00000 0.00000 -0.00005 -0.00005 0.10470 D5 -0.20617 0.00000 0.00000 0.00020 0.00020 -0.20597 D6 1.83850 0.00000 0.00000 0.00021 0.00021 1.83871 D7 -2.44078 -0.00000 0.00000 0.00013 0.00013 -2.44065 D8 0.97029 0.00000 0.00000 0.00019 0.00019 0.97047 D9 3.01496 -0.00000 0.00000 0.00020 0.00020 3.01516 D10 -1.26432 -0.00000 0.00000 0.00011 0.00011 -1.26421 D11 -3.04989 0.00000 0.00000 0.00016 0.00016 -3.04973 D12 -1.00522 0.00000 0.00000 0.00017 0.00017 -1.00505 D13 0.99868 -0.00000 0.00000 0.00008 0.00008 0.99877 D14 0.43909 0.00000 0.00000 0.00022 0.00022 0.43931 D15 2.61350 0.00000 0.00000 0.00023 0.00023 2.61374 D16 -1.63560 0.00000 0.00000 0.00026 0.00026 -1.63534 D17 -3.05106 0.00000 0.00000 0.00028 0.00028 -3.05079 D18 -0.87665 0.00000 0.00000 0.00029 0.00029 -0.87636 D19 1.15743 0.00000 0.00000 0.00032 0.00032 1.15775 D20 -0.79049 -0.00000 0.00000 0.00019 0.00019 -0.79029 D21 1.38393 -0.00000 0.00000 0.00021 0.00021 1.38414 D22 -2.86518 -0.00000 0.00000 0.00023 0.00023 -2.86494 D23 0.37240 -0.00000 0.00000 -0.00014 -0.00014 0.37227 D24 -1.68059 -0.00000 0.00000 -0.00024 -0.00024 -1.68083 D25 2.56197 0.00000 0.00000 -0.00017 -0.00017 2.56180 D26 -1.07530 0.00000 0.00000 -0.00012 -0.00012 -1.07542 D27 -3.12830 0.00000 0.00000 -0.00022 -0.00022 -3.12852 D28 1.11426 0.00000 0.00000 -0.00016 -0.00016 1.11411 D29 2.99326 -0.00000 0.00000 -0.00011 -0.00011 2.99315 D30 0.94026 -0.00000 0.00000 -0.00021 -0.00021 0.94005 D31 -1.10036 -0.00000 0.00000 -0.00014 -0.00014 -1.10051 D32 -0.48331 0.00000 0.00000 0.00025 0.00025 -0.48306 D33 -2.60980 -0.00000 0.00000 0.00031 0.00031 -2.60948 D34 1.57869 -0.00000 0.00000 0.00035 0.00035 1.57904 D35 1.50042 0.00000 0.00000 0.00039 0.00039 1.50080 D36 -0.62607 0.00000 0.00000 0.00045 0.00045 -0.62562 D37 -2.72077 0.00000 0.00000 0.00048 0.00048 -2.72029 D38 -2.65835 0.00000 0.00000 0.00035 0.00035 -2.65800 D39 1.49835 0.00000 0.00000 0.00041 0.00041 1.49876 D40 -0.59635 0.00000 0.00000 0.00045 0.00045 -0.59590 D41 0.42722 -0.00000 0.00000 -0.00028 -0.00028 0.42694 D42 -1.53522 -0.00000 0.00000 -0.00032 -0.00032 -1.53555 D43 2.64074 0.00000 0.00000 -0.00024 -0.00024 2.64050 D44 2.55384 -0.00000 0.00000 -0.00032 -0.00032 2.55352 D45 0.59140 -0.00000 0.00000 -0.00037 -0.00037 0.59103 D46 -1.51582 0.00000 0.00000 -0.00028 -0.00028 -1.51610 D47 -1.63780 -0.00000 0.00000 -0.00039 -0.00039 -1.63819 D48 2.68295 -0.00000 0.00000 -0.00044 -0.00044 2.68251 D49 0.57572 -0.00000 0.00000 -0.00035 -0.00035 0.57538 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000634 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-8.373292D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4706 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5022 -DE/DX = 0.0 ! ! R3 R(1,12) 2.2487 -DE/DX = 0.0 ! ! R4 R(1,14) 1.4871 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5087 -DE/DX = 0.0 ! ! R6 R(2,12) 2.0668 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0875 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5459 -DE/DX = 0.0 ! ! R9 R(3,10) 1.1012 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0927 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5446 -DE/DX = 0.0 ! ! R12 R(4,8) 1.0914 -DE/DX = 0.0 ! ! R13 R(4,9) 1.0937 -DE/DX = 0.0 ! ! R14 R(5,6) 1.1045 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0938 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0917 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0936 -DE/DX = 0.0 ! ! R18 R(14,17) 1.1014 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.2725 -DE/DX = 0.0 ! ! A2 A(2,1,14) 125.3173 -DE/DX = 0.0 ! ! A3 A(5,1,12) 108.5738 -DE/DX = 0.0 ! ! A4 A(5,1,14) 123.9355 -DE/DX = 0.0 ! ! A5 A(12,1,14) 108.9126 -DE/DX = 0.0 ! ! A6 A(1,2,3) 109.1012 -DE/DX = 0.0 ! ! A7 A(1,2,13) 121.1979 -DE/DX = 0.0 ! ! A8 A(3,2,12) 111.2238 -DE/DX = 0.0 ! ! A9 A(3,2,13) 122.2997 -DE/DX = 0.0 ! ! A10 A(12,2,13) 106.232 -DE/DX = 0.0 ! ! A11 A(2,3,4) 104.4223 -DE/DX = 0.0 ! ! A12 A(2,3,10) 105.7238 -DE/DX = 0.0 ! ! A13 A(2,3,11) 113.3407 -DE/DX = 0.0 ! ! A14 A(4,3,10) 111.3961 -DE/DX = 0.0 ! ! A15 A(4,3,11) 114.6518 -DE/DX = 0.0 ! ! A16 A(10,3,11) 107.0231 -DE/DX = 0.0 ! ! A17 A(3,4,5) 104.2799 -DE/DX = 0.0 ! ! A18 A(3,4,8) 112.3055 -DE/DX = 0.0 ! ! A19 A(3,4,9) 110.3151 -DE/DX = 0.0 ! ! A20 A(5,4,8) 112.2939 -DE/DX = 0.0 ! ! A21 A(5,4,9) 110.0624 -DE/DX = 0.0 ! ! A22 A(8,4,9) 107.594 -DE/DX = 0.0 ! ! A23 A(1,5,4) 106.2019 -DE/DX = 0.0 ! ! A24 A(1,5,6) 104.0402 -DE/DX = 0.0 ! ! A25 A(1,5,7) 113.5165 -DE/DX = 0.0 ! ! A26 A(4,5,6) 110.9427 -DE/DX = 0.0 ! ! A27 A(4,5,7) 115.5424 -DE/DX = 0.0 ! ! A28 A(6,5,7) 106.0536 -DE/DX = 0.0 ! ! A29 A(1,14,15) 112.9542 -DE/DX = 0.0 ! ! A30 A(1,14,16) 111.5758 -DE/DX = 0.0 ! ! A31 A(1,14,17) 106.7988 -DE/DX = 0.0 ! ! A32 A(15,14,16) 110.0379 -DE/DX = 0.0 ! ! A33 A(15,14,17) 108.2353 -DE/DX = 0.0 ! ! A34 A(16,14,17) 106.9516 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -6.0846 -DE/DX = 0.0 ! ! D2 D(5,1,2,13) -156.6363 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 156.553 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 6.0013 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -11.8129 -DE/DX = 0.0 ! ! D6 D(2,1,5,6) 105.3384 -DE/DX = 0.0 ! ! D7 D(2,1,5,7) -139.8464 -DE/DX = 0.0 ! ! D8 D(12,1,5,4) 55.5933 -DE/DX = 0.0 ! ! D9 D(12,1,5,6) 172.7446 -DE/DX = 0.0 ! ! D10 D(12,1,5,7) -72.4402 -DE/DX = 0.0 ! ! D11 D(14,1,5,4) -174.7461 -DE/DX = 0.0 ! ! D12 D(14,1,5,6) -57.5948 -DE/DX = 0.0 ! ! D13 D(14,1,5,7) 57.2204 -DE/DX = 0.0 ! ! D14 D(2,1,14,15) 25.158 -DE/DX = 0.0 ! ! D15 D(2,1,14,16) 149.7427 -DE/DX = 0.0 ! ! D16 D(2,1,14,17) -93.7131 -DE/DX = 0.0 ! ! D17 D(5,1,14,15) -174.813 -DE/DX = 0.0 ! ! D18 D(5,1,14,16) -50.2283 -DE/DX = 0.0 ! ! D19 D(5,1,14,17) 66.3159 -DE/DX = 0.0 ! ! D20 D(12,1,14,15) -45.2915 -DE/DX = 0.0 ! ! D21 D(12,1,14,16) 79.2933 -DE/DX = 0.0 ! ! D22 D(12,1,14,17) -164.1625 -DE/DX = 0.0 ! ! D23 D(1,2,3,4) 21.3371 -DE/DX = 0.0 ! ! D24 D(1,2,3,10) -96.291 -DE/DX = 0.0 ! ! D25 D(1,2,3,11) 146.79 -DE/DX = 0.0 ! ! D26 D(12,2,3,4) -61.6103 -DE/DX = 0.0 ! ! D27 D(12,2,3,10) -179.2384 -DE/DX = 0.0 ! ! D28 D(12,2,3,11) 63.8426 -DE/DX = 0.0 ! ! D29 D(13,2,3,4) 171.5009 -DE/DX = 0.0 ! ! D30 D(13,2,3,10) 53.8728 -DE/DX = 0.0 ! ! D31 D(13,2,3,11) -63.0463 -DE/DX = 0.0 ! ! D32 D(2,3,4,5) -27.6916 -DE/DX = 0.0 ! ! D33 D(2,3,4,8) -149.5303 -DE/DX = 0.0 ! ! D34 D(2,3,4,9) 90.4522 -DE/DX = 0.0 ! ! D35 D(10,3,4,5) 85.9675 -DE/DX = 0.0 ! ! D36 D(10,3,4,8) -35.8711 -DE/DX = 0.0 ! ! D37 D(10,3,4,9) -155.8886 -DE/DX = 0.0 ! ! D38 D(11,3,4,5) -152.3121 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) 85.8493 -DE/DX = 0.0 ! ! D40 D(11,3,4,9) -34.1682 -DE/DX = 0.0 ! ! D41 D(3,4,5,1) 24.4779 -DE/DX = 0.0 ! ! D42 D(3,4,5,6) -87.9617 -DE/DX = 0.0 ! ! D43 D(3,4,5,7) 151.3035 -DE/DX = 0.0 ! ! D44 D(8,4,5,1) 146.3243 -DE/DX = 0.0 ! ! D45 D(8,4,5,6) 33.8847 -DE/DX = 0.0 ! ! D46 D(8,4,5,7) -86.8502 -DE/DX = 0.0 ! ! D47 D(9,4,5,1) -93.8389 -DE/DX = 0.0 ! ! D48 D(9,4,5,6) 153.7214 -DE/DX = 0.0 ! ! D49 D(9,4,5,7) 32.9866 -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 0.140794D+01 0.357862D+01 0.119370D+02 x 0.827273D-01 0.210272D+00 0.701391D+00 y -0.140122D+01 -0.356155D+01 -0.118801D+02 z -0.109659D+00 -0.278725D+00 -0.929726D+00 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 0.760264D+02 0.112660D+02 0.125351D+02 aniso 0.201250D+02 0.298222D+01 0.331816D+01 xx 0.737335D+02 0.109262D+02 0.121570D+02 yx -0.677779D+01 -0.100436D+01 -0.111751D+01 yy 0.835771D+02 0.123848D+02 0.137800D+02 zx 0.440582D+01 0.652875D+00 0.726421D+00 zy 0.496972D+01 0.736437D+00 0.819397D+00 zz 0.707686D+02 0.104868D+02 0.116682D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.06213140 0.46341596 0.75860430 6 -0.06779211 3.14962557 0.05831101 6 2.51151033 4.32216986 0.37517744 6 4.35577618 2.05831840 0.28661663 6 2.77722440 -0.19486791 1.26182670 1 2.88655093 -0.33790026 3.34120354 1 3.32522536 -2.04932391 0.53172203 1 6.04562605 2.38035015 1.42425178 1 4.96799754 1.70710810 -1.65593228 1 2.49735232 5.21678348 2.25397790 1 2.90813546 5.81045901 -1.00004216 35 -0.37771593 1.32265775 -3.37977978 1 -1.80101215 4.22852736 0.29382570 6 -2.11395398 -1.10327607 1.59993499 1 -3.92619184 -0.40101353 0.90790717 1 -1.87332238 -3.08587990 1.06882277 1 -2.13872908 -1.03092461 3.67992486 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.140794D+01 0.357862D+01 0.119370D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.140794D+01 0.357862D+01 0.119370D+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 0.760264D+02 0.112660D+02 0.125351D+02 aniso 0.201250D+02 0.298222D+01 0.331816D+01 xx 0.723536D+02 0.107217D+02 0.119295D+02 yx 0.528775D+01 0.783564D+00 0.871832D+00 yy 0.707374D+02 0.104822D+02 0.116630D+02 zx 0.596910D+01 0.884529D+00 0.984171D+00 zy -0.324438D+01 -0.480767D+00 -0.534925D+00 zz 0.849882D+02 0.125940D+02 0.140127D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\Freq\RB3LYP\6-31G(d)\C6H10Br1(1+)\BESSELMAN\14-O ct-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq\\C6H10Br(+1) R,S-bromonium of 1-methylcyclopentene\\1,1\C,0. 0718945056,-0.415617675,0.2108611316\C,0.0717705477,-0.1565577238,1.65 84632158\C,1.4807697061,-0.2828821935,2.1827280887\C,2.3743337066,-0.0 855299146,0.9367705909\C,1.4968361761,-0.5636989727,-0.24098742\H,1.61 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HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 16 minutes 14.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 21.9 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 14 17:52:39 2020.