Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/152942/Gau-13804.inp" -scrdir="/scratch/webmo-13362/152942/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13805. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 5-Sep-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=2,16=1,25=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; 1/14=-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=2,16=1,25=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; 1/14=-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; ------------- C5H9OBr eq C1 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 2 B12 1 A11 6 D10 0 Br 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.51997 B2 1.40252 B3 1.42799 B4 1.53037 B5 1.53839 B6 1.09587 B7 1.09993 B8 1.09767 B9 1.09721 B10 1.10425 B11 1.0934 B12 1.10697 B13 1.37232 B14 1.09635 B15 1.09629 A1 111.93358 A2 112.29256 A3 111.54563 A4 110.00641 A5 110.37507 A6 109.53001 A7 109.79865 A8 111.06618 A9 109.74373 A10 105.77862 A11 111.54526 A12 109.8477 A13 107.04705 A14 109.52836 D1 61.23722 D2 -60.47426 D3 -56.49753 D4 174.47088 D5 -68.6306 D6 68.63029 D7 -172.68263 D8 61.63745 D9 177.67885 D10 67.05163 D11 -173.96139 D12 63.66121 D13 -179.67953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.52 estimate D2E/DX2 ! ! R2 R(1,6) 1.5384 estimate D2E/DX2 ! ! R3 R(1,15) 1.0964 estimate D2E/DX2 ! ! R4 R(1,16) 1.0963 estimate D2E/DX2 ! ! R5 R(2,3) 1.4025 estimate D2E/DX2 ! ! R6 R(2,13) 1.107 estimate D2E/DX2 ! ! R7 R(2,14) 1.3723 estimate D2E/DX2 ! ! R8 R(3,4) 1.428 estimate D2E/DX2 ! ! R9 R(4,5) 1.5304 estimate D2E/DX2 ! ! R10 R(4,11) 1.1042 estimate D2E/DX2 ! ! R11 R(4,12) 1.0934 estimate D2E/DX2 ! ! R12 R(5,6) 1.5363 estimate D2E/DX2 ! ! R13 R(5,9) 1.0977 estimate D2E/DX2 ! ! R14 R(5,10) 1.0972 estimate D2E/DX2 ! ! R15 R(6,7) 1.0959 estimate D2E/DX2 ! ! R16 R(6,8) 1.0999 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.0064 estimate D2E/DX2 ! ! A2 A(2,1,15) 107.047 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.5284 estimate D2E/DX2 ! ! A4 A(6,1,15) 110.5511 estimate D2E/DX2 ! ! A5 A(6,1,16) 111.7358 estimate D2E/DX2 ! ! A6 A(15,1,16) 107.8364 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.9336 estimate D2E/DX2 ! ! A8 A(1,2,13) 111.5453 estimate D2E/DX2 ! ! A9 A(1,2,14) 109.8477 estimate D2E/DX2 ! ! A10 A(3,2,13) 109.8559 estimate D2E/DX2 ! ! A11 A(3,2,14) 105.9961 estimate D2E/DX2 ! ! A12 A(13,2,14) 107.415 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.2926 estimate D2E/DX2 ! ! A14 A(3,4,5) 111.5456 estimate D2E/DX2 ! ! A15 A(3,4,11) 109.7437 estimate D2E/DX2 ! ! A16 A(3,4,12) 105.7786 estimate D2E/DX2 ! ! A17 A(5,4,11) 109.9563 estimate D2E/DX2 ! ! A18 A(5,4,12) 111.8654 estimate D2E/DX2 ! ! A19 A(11,4,12) 107.8053 estimate D2E/DX2 ! ! A20 A(4,5,6) 110.0199 estimate D2E/DX2 ! ! A21 A(4,5,9) 108.8337 estimate D2E/DX2 ! ! A22 A(4,5,10) 109.6197 estimate D2E/DX2 ! ! A23 A(6,5,9) 109.7986 estimate D2E/DX2 ! ! A24 A(6,5,10) 111.0662 estimate D2E/DX2 ! ! A25 A(9,5,10) 107.4405 estimate D2E/DX2 ! ! A26 A(1,6,5) 110.1112 estimate D2E/DX2 ! ! A27 A(1,6,7) 110.3751 estimate D2E/DX2 ! ! A28 A(1,6,8) 109.53 estimate D2E/DX2 ! ! A29 A(5,6,7) 111.0078 estimate D2E/DX2 ! ! A30 A(5,6,8) 109.2797 estimate D2E/DX2 ! ! A31 A(7,6,8) 106.4581 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -56.4975 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 67.0516 estimate D2E/DX2 ! ! D3 D(6,1,2,14) -173.9614 estimate D2E/DX2 ! ! D4 D(15,1,2,3) 63.6612 estimate D2E/DX2 ! ! D5 D(15,1,2,13) -172.7896 estimate D2E/DX2 ! ! D6 D(15,1,2,14) -53.8026 estimate D2E/DX2 ! ! D7 D(16,1,2,3) -179.6795 estimate D2E/DX2 ! ! D8 D(16,1,2,13) -56.1304 estimate D2E/DX2 ! ! D9 D(16,1,2,14) 62.8566 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 51.5659 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 174.4709 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -68.6306 estimate D2E/DX2 ! ! D13 D(15,1,6,5) -66.4482 estimate D2E/DX2 ! ! D14 D(15,1,6,7) 56.4568 estimate D2E/DX2 ! ! D15 D(15,1,6,8) 173.3553 estimate D2E/DX2 ! ! D16 D(16,1,6,5) 173.4447 estimate D2E/DX2 ! ! D17 D(16,1,6,7) -63.6503 estimate D2E/DX2 ! ! D18 D(16,1,6,8) 53.2482 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 61.2372 estimate D2E/DX2 ! ! D20 D(13,2,3,4) -63.2576 estimate D2E/DX2 ! ! D21 D(14,2,3,4) -179.0143 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -60.4743 estimate D2E/DX2 ! ! D23 D(2,3,4,11) 61.6375 estimate D2E/DX2 ! ! D24 D(2,3,4,12) 177.6788 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 55.063 estimate D2E/DX2 ! ! D26 D(3,4,5,9) -65.2797 estimate D2E/DX2 ! ! D27 D(3,4,5,10) 177.4767 estimate D2E/DX2 ! ! D28 D(11,4,5,6) -66.9261 estimate D2E/DX2 ! ! D29 D(11,4,5,9) 172.7311 estimate D2E/DX2 ! ! D30 D(11,4,5,10) 55.4875 estimate D2E/DX2 ! ! D31 D(12,4,5,6) 173.3218 estimate D2E/DX2 ! ! D32 D(12,4,5,9) 52.9791 estimate D2E/DX2 ! ! D33 D(12,4,5,10) -64.2645 estimate D2E/DX2 ! ! D34 D(4,5,6,1) -51.1278 estimate D2E/DX2 ! ! D35 D(4,5,6,7) -173.6609 estimate D2E/DX2 ! ! D36 D(4,5,6,8) 69.2197 estimate D2E/DX2 ! ! D37 D(9,5,6,1) 68.6303 estimate D2E/DX2 ! ! D38 D(9,5,6,7) -53.9028 estimate D2E/DX2 ! ! D39 D(9,5,6,8) -171.0222 estimate D2E/DX2 ! ! D40 D(10,5,6,1) -172.6826 estimate D2E/DX2 ! ! D41 D(10,5,6,7) 64.7843 estimate D2E/DX2 ! ! D42 D(10,5,6,8) -52.3351 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.519975 3 8 0 1.300998 0.000000 2.043859 4 6 0 2.040956 1.158239 1.656446 5 6 0 2.183499 1.251374 0.135576 6 6 0 0.797908 1.205395 -0.526323 7 1 0 0.885240 1.158002 -1.617676 8 1 0 0.254967 2.134129 -0.297187 9 1 0 2.791515 0.407677 -0.215672 10 1 0 2.716438 2.173321 -0.128734 11 1 0 1.544680 2.065064 2.044702 12 1 0 3.011731 1.070296 2.151802 13 1 0 -0.569026 0.858104 1.926496 14 35 0 -0.595303 -1.145331 1.985906 15 1 0 0.465056 -0.939368 -0.321403 16 1 0 -1.033208 0.005779 -0.366460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519975 0.000000 3 O 2.422799 1.402516 0.000000 4 C 2.872426 2.350669 1.427986 0.000000 5 C 2.520314 2.872310 2.446689 1.530372 0.000000 6 C 1.538392 2.505387 2.883038 2.512344 1.536257 7 H 2.177497 3.459692 3.862727 3.472111 2.183595 8 H 2.169755 2.814532 3.336043 2.821134 2.164665 9 H 2.829359 3.312284 2.737393 2.152095 1.097672 10 H 3.481226 3.849753 3.383334 2.161836 1.097210 11 H 3.291099 2.631704 2.079392 1.104248 2.171393 12 H 3.853091 3.258107 2.020839 1.093397 2.187219 13 H 2.184380 1.106974 2.060851 2.641025 3.307332 14 Br 2.368542 1.372320 2.216101 3.516368 4.109703 15 H 1.096353 2.118812 2.678745 3.285621 2.821564 16 H 1.096287 2.150857 3.355322 3.856267 3.485793 6 7 8 9 10 6 C 0.000000 7 H 1.095867 0.000000 8 H 1.099926 1.758909 0.000000 9 H 2.169638 2.482436 3.069423 0.000000 10 H 2.185341 2.569262 2.467540 1.769377 0.000000 11 H 2.811916 3.830227 2.674430 3.067707 2.471551 12 H 3.477300 4.328813 3.837843 2.468298 2.550432 13 H 2.829388 3.842653 2.692948 4.010611 4.092437 14 Br 3.711905 4.525832 4.085380 4.327739 5.143227 15 H 2.180089 2.501168 3.080764 2.690375 3.846385 16 H 2.194908 2.563904 2.488789 3.848736 4.337580 11 12 13 14 15 11 H 0.000000 12 H 1.775746 0.000000 13 H 2.436899 3.594107 0.000000 14 Br 3.858707 4.236416 2.004488 0.000000 15 H 3.973746 4.079344 3.058313 2.547638 0.000000 16 H 4.086547 4.882251 2.489893 2.655266 1.772041 16 16 H 0.000000 Stoichiometry C5H9BrO Framework group C1[X(C5H9BrO)] Deg. of freedom 42 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 0.424162 1.269480 -0.129391 2 6 0 -0.258586 0.003661 0.362422 3 8 0 0.324276 -1.150720 -0.180469 4 6 0 1.698680 -1.285710 0.182760 5 6 0 2.530578 -0.101778 -0.315528 6 6 0 1.927332 1.216184 0.193546 7 1 0 2.442396 2.078862 -0.243972 8 1 0 2.072347 1.285592 1.281658 9 1 0 2.535304 -0.109023 -1.413166 10 1 0 3.569540 -0.214985 0.018553 11 1 0 1.787664 -1.373642 1.279898 12 1 0 2.030872 -2.230328 -0.256400 13 1 0 -0.254476 -0.057258 1.467710 14 35 0 -1.569096 -0.007130 -0.044649 15 1 0 0.264862 1.320353 -1.212916 16 1 0 -0.057335 2.144706 0.322259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5423439 1.2603790 1.0422822 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 581.7765301838 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 138 RedAO= T EigKep= 7.14D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=47419566. 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) = -2842.57053362 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0056 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.89324 -61.86128 -56.38030 -56.37639 -56.37620 Alpha occ. eigenvalues -- -19.15094 -10.25548 -10.23012 -10.18788 -10.18758 Alpha occ. eigenvalues -- -10.18723 -8.58556 -6.54097 -6.52550 -6.52460 Alpha occ. eigenvalues -- -2.66136 -2.65224 -2.65154 -2.63953 -2.63953 Alpha occ. eigenvalues -- -1.07969 -0.94315 -0.80408 -0.72750 -0.66195 Alpha occ. eigenvalues -- -0.60364 -0.59101 -0.51897 -0.49457 -0.47660 Alpha occ. eigenvalues -- -0.45876 -0.43772 -0.40593 -0.38904 -0.37388 Alpha occ. eigenvalues -- -0.34447 -0.33805 -0.31815 -0.27353 -0.26462 Alpha occ. eigenvalues -- -0.23200 Alpha virt. eigenvalues -- 0.07908 0.09784 0.12243 0.13063 0.13945 Alpha virt. eigenvalues -- 0.14839 0.16517 0.16698 0.17102 0.18209 Alpha virt. eigenvalues -- 0.19387 0.21962 0.23323 0.23615 0.23968 Alpha virt. eigenvalues -- 0.26549 0.32196 0.41142 0.44676 0.48121 Alpha virt. eigenvalues -- 0.50049 0.52199 0.52786 0.54088 0.55263 Alpha virt. eigenvalues -- 0.56915 0.57744 0.60231 0.63510 0.64036 Alpha virt. eigenvalues -- 0.65417 0.69110 0.70261 0.72116 0.75799 Alpha virt. eigenvalues -- 0.79404 0.80591 0.83771 0.86034 0.86262 Alpha virt. eigenvalues -- 0.87868 0.88522 0.91532 0.93484 0.94730 Alpha virt. eigenvalues -- 0.95694 0.99111 1.03529 1.12807 1.16223 Alpha virt. eigenvalues -- 1.18611 1.26892 1.32680 1.39396 1.41460 Alpha virt. eigenvalues -- 1.44308 1.50026 1.54542 1.61078 1.65099 Alpha virt. eigenvalues -- 1.67491 1.71091 1.75845 1.77443 1.85204 Alpha virt. eigenvalues -- 1.90515 1.91313 1.93115 1.95163 2.00066 Alpha virt. eigenvalues -- 2.01613 2.02694 2.12274 2.12728 2.19293 Alpha virt. eigenvalues -- 2.25551 2.29647 2.35144 2.37869 2.40091 Alpha virt. eigenvalues -- 2.41246 2.44411 2.50730 2.61914 2.66215 Alpha virt. eigenvalues -- 2.70262 2.76002 2.78142 2.94592 4.00454 Alpha virt. eigenvalues -- 4.17626 4.21710 4.41195 4.53202 4.56302 Alpha virt. eigenvalues -- 8.74234 74.89920 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.293811 0.376012 -0.053047 -0.013433 -0.039741 0.316618 2 C 0.376012 4.715789 0.179154 -0.013481 -0.019366 -0.040175 3 O -0.053047 0.179154 8.416211 0.214351 -0.041071 -0.007173 4 C -0.013433 -0.013481 0.214351 4.850338 0.364357 -0.045899 5 C -0.039741 -0.019366 -0.041071 0.364357 5.070811 0.378054 6 C 0.316618 -0.040175 -0.007173 -0.045899 0.378054 5.069761 7 H -0.027477 0.004193 -0.000158 0.004647 -0.032069 0.367811 8 H -0.038718 -0.005636 -0.000403 -0.003568 -0.041397 0.372862 9 H -0.002801 -0.001160 0.001617 -0.036261 0.369210 -0.041599 10 H 0.004855 0.000373 0.003078 -0.027633 0.355431 -0.033126 11 H -0.001590 -0.012458 -0.037229 0.360712 -0.054533 -0.008130 12 H -0.000110 0.005296 -0.032435 0.379027 -0.035586 0.004843 13 H -0.082483 0.385336 -0.058286 -0.004923 -0.001633 -0.001663 14 Br -0.141496 0.290926 -0.108577 0.013908 0.000893 0.012895 15 H 0.354569 -0.033592 0.000083 -0.000355 -0.003690 -0.034714 16 H 0.352887 -0.023661 0.003513 0.000147 0.004568 -0.030979 7 8 9 10 11 12 1 C -0.027477 -0.038718 -0.002801 0.004855 -0.001590 -0.000110 2 C 0.004193 -0.005636 -0.001160 0.000373 -0.012458 0.005296 3 O -0.000158 -0.000403 0.001617 0.003078 -0.037229 -0.032435 4 C 0.004647 -0.003568 -0.036261 -0.027633 0.360712 0.379027 5 C -0.032069 -0.041397 0.369210 0.355431 -0.054533 -0.035586 6 C 0.367811 0.372862 -0.041599 -0.033126 -0.008130 0.004843 7 H 0.593738 -0.035716 -0.004585 -0.002231 -0.000126 -0.000148 8 H -0.035716 0.606985 0.005809 -0.004456 0.005265 -0.000093 9 H -0.004585 0.005809 0.591558 -0.032304 0.006288 -0.005686 10 H -0.002231 -0.004456 -0.032304 0.599022 -0.000142 0.000017 11 H -0.000126 0.005265 0.006288 -0.000142 0.644642 -0.039626 12 H -0.000148 -0.000093 -0.005686 0.000017 -0.039626 0.576575 13 H -0.000130 0.004345 0.000231 0.000085 0.013421 -0.000085 14 Br -0.000594 0.000081 -0.000107 -0.000009 0.000603 -0.001152 15 H -0.004269 0.005283 0.004360 0.000015 0.000296 -0.000037 16 H -0.002252 -0.003893 -0.000012 -0.000095 0.000084 0.000016 13 14 15 16 1 C -0.082483 -0.141496 0.354569 0.352887 2 C 0.385336 0.290926 -0.033592 -0.023661 3 O -0.058286 -0.108577 0.000083 0.003513 4 C -0.004923 0.013908 -0.000355 0.000147 5 C -0.001633 0.000893 -0.003690 0.004568 6 C -0.001663 0.012895 -0.034714 -0.030979 7 H -0.000130 -0.000594 -0.004269 -0.002252 8 H 0.004345 0.000081 0.005283 -0.003893 9 H 0.000231 -0.000107 0.004360 -0.000012 10 H 0.000085 -0.000009 0.000015 -0.000095 11 H 0.013421 0.000603 0.000296 0.000084 12 H -0.000085 -0.001152 -0.000037 0.000016 13 H 0.739595 -0.127473 0.007437 0.000087 14 Br -0.127473 35.136681 0.003551 -0.002560 15 H 0.007437 0.003551 0.577247 -0.030595 16 H 0.000087 -0.002560 -0.030595 0.582021 Mulliken charges: 1 1 C -0.297856 2 C 0.192451 3 O -0.479629 4 C -0.041933 5 C -0.274238 6 C -0.279387 7 H 0.139366 8 H 0.133250 9 H 0.145442 10 H 0.137121 11 H 0.122523 12 H 0.149183 13 H 0.126138 14 Br -0.077570 15 H 0.154412 16 H 0.150726 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007282 2 C 0.318590 3 O -0.479629 4 C 0.229773 5 C 0.008325 6 C -0.006771 14 Br -0.077570 Electronic spatial extent (au): = 1096.6070 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9707 Y= 0.9668 Z= 0.8100 Tot= 2.3398 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.8656 YY= -55.0866 ZZ= -54.0778 XY= -1.4061 XZ= -0.2295 YZ= -0.5846 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4777 YY= -0.7433 ZZ= 0.2656 XY= -1.4061 XZ= -0.2295 YZ= -0.5846 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -44.0905 YYY= -3.7438 ZZZ= -1.2457 XYY= -12.8842 XXY= -5.3150 XXZ= -1.9128 XZZ= -15.9433 YZZ= -1.3247 YYZ= -0.5948 XYZ= -0.5021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -873.8917 YYYY= -322.6147 ZZZZ= -105.5166 XXXY= -7.8218 XXXZ= 7.8455 YYYX= -8.0350 YYYZ= 2.2676 ZZZX= -0.2506 ZZZY= -0.0105 XXYY= -199.5313 XXZZ= -166.8807 YYZZ= -72.7331 XXYZ= 0.3107 YYXZ= -1.9467 ZZXY= -0.5441 N-N= 5.817765301838D+02 E-N=-7.928604873155D+03 KE= 2.826709606261D+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 0.018119884 0.037478296 -0.028150019 2 6 0.301915512 0.636165407 -0.259377690 3 8 0.054999472 0.035818809 0.000072736 4 6 0.006983499 0.003923636 0.000289139 5 6 -0.000711023 -0.000706836 0.000825122 6 6 -0.000703756 -0.000162759 -0.006458230 7 1 0.001238098 0.001015816 -0.000929031 8 1 -0.000306258 -0.000582918 0.000182896 9 1 0.000221143 -0.000038367 -0.000028495 10 1 -0.000220852 -0.000062740 -0.000154169 11 1 -0.000101231 -0.000915174 0.000059758 12 1 0.000709741 0.000343195 -0.000324121 13 1 0.015463900 0.026044666 -0.014338368 14 35 -0.398469873 -0.738439182 0.306698065 15 1 -0.000001282 -0.000427362 0.001044920 16 1 0.000863025 0.000545514 0.000587486 ------------------------------------------------------------------- Cartesian Forces: Max 0.738439182 RMS 0.168902298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.893279457 RMS 0.095276517 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00518 0.00668 0.01411 0.02623 0.03071 Eigenvalues --- 0.04059 0.04676 0.04842 0.05113 0.05418 Eigenvalues --- 0.05780 0.06178 0.06355 0.07640 0.07873 Eigenvalues --- 0.07897 0.07925 0.08918 0.11154 0.11699 Eigenvalues --- 0.12107 0.12749 0.14934 0.17046 0.19382 Eigenvalues --- 0.22439 0.28039 0.28294 0.28392 0.30014 Eigenvalues --- 0.32923 0.33217 0.33690 0.33941 0.33993 Eigenvalues --- 0.34089 0.34096 0.34143 0.34423 0.39919 Eigenvalues --- 0.43599 1.23156 RFO step: Lambda=-4.80274278D-01 EMin= 5.17927610D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.02669529 RMS(Int)= 0.00986603 Iteration 2 RMS(Cart)= 0.00953731 RMS(Int)= 0.00009741 Iteration 3 RMS(Cart)= 0.00001254 RMS(Int)= 0.00009677 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87234 0.03469 0.00000 0.02529 0.02536 2.89769 R2 2.90714 0.00236 0.00000 0.00168 0.00169 2.90883 R3 2.07181 0.00006 0.00000 0.00004 0.00004 2.07185 R4 2.07168 -0.00101 0.00000 -0.00069 -0.00069 2.07099 R5 2.65037 0.05729 0.00000 0.03540 0.03546 2.68583 R6 2.09188 0.00698 0.00000 0.00484 0.00484 2.09672 R7 2.59331 0.89328 0.00000 0.29315 0.29315 2.88646 R8 2.69850 0.00599 0.00000 0.00382 0.00382 2.70232 R9 2.89198 -0.00170 0.00000 -0.00160 -0.00166 2.89032 R10 2.08673 -0.00068 0.00000 -0.00047 -0.00047 2.08625 R11 2.06622 0.00046 0.00000 0.00031 0.00031 2.06653 R12 2.90310 0.00027 0.00000 -0.00086 -0.00092 2.90219 R13 2.07430 0.00016 0.00000 0.00011 0.00011 2.07441 R14 2.07343 -0.00013 0.00000 -0.00009 -0.00009 2.07334 R15 2.07089 0.00098 0.00000 0.00067 0.00067 2.07156 R16 2.07856 -0.00031 0.00000 -0.00021 -0.00021 2.07835 A1 1.91997 0.01686 0.00000 0.01477 0.01492 1.93489 A2 1.86832 -0.00424 0.00000 -0.00426 -0.00433 1.86400 A3 1.91163 -0.00698 0.00000 -0.00535 -0.00538 1.90625 A4 1.92948 -0.00459 0.00000 -0.00322 -0.00324 1.92624 A5 1.95016 -0.00432 0.00000 -0.00435 -0.00439 1.94576 A6 1.88210 0.00288 0.00000 0.00207 0.00207 1.88417 A7 1.95361 -0.02840 0.00000 -0.02162 -0.02175 1.93186 A8 1.94683 -0.01680 0.00000 -0.01761 -0.01788 1.92895 A9 1.91720 0.02049 0.00000 0.01831 0.01840 1.93561 A10 1.91735 0.00082 0.00000 -0.00266 -0.00326 1.91409 A11 1.84998 0.02327 0.00000 0.02090 0.02096 1.87094 A12 1.87475 0.00416 0.00000 0.00596 0.00606 1.88081 A13 1.95987 0.01333 0.00000 0.01337 0.01350 1.97337 A14 1.94684 0.00228 0.00000 0.00216 0.00215 1.94898 A15 1.91539 -0.00123 0.00000 -0.00111 -0.00110 1.91429 A16 1.84619 -0.00022 0.00000 -0.00021 -0.00021 1.84598 A17 1.91910 0.00050 0.00000 0.00027 0.00025 1.91935 A18 1.95242 -0.00175 0.00000 -0.00144 -0.00141 1.95101 A19 1.88156 0.00032 0.00000 0.00023 0.00023 1.88179 A20 1.92021 0.00606 0.00000 0.00247 0.00230 1.92251 A21 1.89951 -0.00217 0.00000 -0.00068 -0.00063 1.89888 A22 1.91322 -0.00142 0.00000 -0.00067 -0.00062 1.91260 A23 1.91635 -0.00142 0.00000 -0.00040 -0.00036 1.91599 A24 1.93847 -0.00217 0.00000 -0.00106 -0.00101 1.93746 A25 1.87519 0.00094 0.00000 0.00028 0.00026 1.87545 A26 1.92180 0.00273 0.00000 0.00180 0.00178 1.92358 A27 1.92641 0.00087 0.00000 0.00067 0.00067 1.92708 A28 1.91166 -0.00191 0.00000 -0.00113 -0.00112 1.91054 A29 1.93745 -0.00346 0.00000 -0.00229 -0.00227 1.93518 A30 1.90729 0.00126 0.00000 0.00068 0.00067 1.90796 A31 1.85804 0.00041 0.00000 0.00020 0.00020 1.85825 D1 -0.98607 0.01956 0.00000 0.01877 0.01857 -0.96750 D2 1.17027 -0.01292 0.00000 -0.01384 -0.01366 1.15661 D3 -3.03620 -0.00498 0.00000 -0.00560 -0.00562 -3.04182 D4 1.11110 0.02103 0.00000 0.02070 0.02051 1.13161 D5 -3.01575 -0.01144 0.00000 -0.01191 -0.01172 -3.02747 D6 -0.93903 -0.00351 0.00000 -0.00367 -0.00368 -0.94271 D7 -3.13600 0.01847 0.00000 0.01802 0.01782 -3.11818 D8 -0.97966 -0.01401 0.00000 -0.01460 -0.01441 -0.99407 D9 1.09705 -0.00607 0.00000 -0.00635 -0.00637 1.09069 D10 0.89999 0.00337 0.00000 0.00197 0.00194 0.90194 D11 3.04509 0.00144 0.00000 0.00076 0.00074 3.04583 D12 -1.19783 0.00131 0.00000 0.00073 0.00072 -1.19711 D13 -1.15974 0.00097 0.00000 0.00005 0.00003 -1.15971 D14 0.98536 -0.00096 0.00000 -0.00116 -0.00117 0.98418 D15 3.02562 -0.00109 0.00000 -0.00119 -0.00120 3.02442 D16 3.02718 0.00330 0.00000 0.00250 0.00249 3.02967 D17 -1.11091 0.00138 0.00000 0.00129 0.00129 -1.10961 D18 0.92936 0.00125 0.00000 0.00126 0.00127 0.93062 D19 1.06879 -0.02010 0.00000 -0.01919 -0.01901 1.04978 D20 -1.10405 0.02133 0.00000 0.02100 0.02100 -1.08305 D21 -3.12439 0.00349 0.00000 0.00406 0.00404 -3.12035 D22 -1.05547 -0.00155 0.00000 -0.00111 -0.00105 -1.05652 D23 1.07578 -0.00024 0.00000 -0.00008 -0.00006 1.07572 D24 3.10108 -0.00059 0.00000 -0.00047 -0.00044 3.10064 D25 0.96103 0.00028 0.00000 0.00037 0.00036 0.96139 D26 -1.13935 -0.00032 0.00000 -0.00022 -0.00022 -1.13956 D27 3.09755 0.00060 0.00000 0.00021 0.00019 3.09774 D28 -1.16808 -0.00004 0.00000 0.00013 0.00014 -1.16794 D29 3.01473 -0.00064 0.00000 -0.00045 -0.00043 3.01429 D30 0.96844 0.00028 0.00000 -0.00002 -0.00003 0.96841 D31 3.02504 0.00037 0.00000 0.00059 0.00059 3.02563 D32 0.92466 -0.00024 0.00000 0.00000 0.00002 0.92468 D33 -1.12163 0.00068 0.00000 0.00043 0.00042 -1.12120 D34 -0.89235 0.00063 0.00000 -0.00003 -0.00004 -0.89239 D35 -3.03095 -0.00001 0.00000 -0.00057 -0.00058 -3.03153 D36 1.20811 0.00076 0.00000 0.00012 0.00011 1.20822 D37 1.19782 0.00085 0.00000 0.00042 0.00040 1.19822 D38 -0.94078 0.00021 0.00000 -0.00012 -0.00014 -0.94092 D39 -2.98490 0.00098 0.00000 0.00056 0.00055 -2.98435 D40 -3.01388 -0.00023 0.00000 -0.00015 -0.00014 -3.01402 D41 1.13070 -0.00087 0.00000 -0.00069 -0.00067 1.13003 D42 -0.91342 -0.00010 0.00000 0.00000 0.00001 -0.91341 Item Value Threshold Converged? Maximum Force 0.893279 0.000450 NO RMS Force 0.095277 0.000300 NO Maximum Displacement 0.238058 0.001800 NO RMS Displacement 0.035931 0.001200 NO Predicted change in Energy=-2.162432D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003724 0.009836 -0.003425 2 6 0 -0.012360 -0.005012 1.529811 3 8 0 1.311754 0.012168 2.046010 4 6 0 2.052418 1.169606 1.650195 5 6 0 2.191050 1.258626 0.129601 6 6 0 0.805641 1.212916 -0.531567 7 1 0 0.895084 1.163371 -1.623011 8 1 0 0.263535 2.142642 -0.305026 9 1 0 2.797723 0.413352 -0.220366 10 1 0 2.724297 2.179454 -0.137782 11 1 0 1.558250 2.077656 2.037562 12 1 0 3.025246 1.082382 2.142001 13 1 0 -0.577151 0.866087 1.921310 14 35 0 -0.685608 -1.271306 2.055491 15 1 0 0.469096 -0.929497 -0.324545 16 1 0 -1.027248 0.020399 -0.374953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533392 0.000000 3 O 2.431282 1.421279 0.000000 4 C 2.876921 2.378556 1.430006 0.000000 5 C 2.522215 2.900411 2.449376 1.529493 0.000000 6 C 1.539287 2.530168 2.888226 2.513248 1.535771 7 H 2.179042 3.482651 3.867893 3.471792 2.181800 8 H 2.169637 2.838161 3.341415 2.823082 2.164648 9 H 2.831310 3.336871 2.739619 2.150906 1.097732 10 H 3.482356 3.878408 3.385462 2.160573 1.097164 11 H 3.295157 2.657468 2.080162 1.103997 2.170613 12 H 3.857823 3.283938 2.022529 1.093561 2.185566 13 H 2.185220 1.109537 2.076702 2.660876 3.320729 14 Br 2.521040 1.527450 2.374206 3.690408 4.287747 15 H 1.096374 2.127230 2.686324 3.288274 2.821216 16 H 1.095923 2.158418 3.366312 3.860860 3.485000 6 7 8 9 10 6 C 0.000000 7 H 1.096222 0.000000 8 H 1.099814 1.759236 0.000000 9 H 2.168995 2.479915 3.069156 0.000000 10 H 2.184148 2.565998 2.466713 1.769555 0.000000 11 H 2.813294 3.830862 2.677355 3.066666 2.470253 12 H 3.477306 4.326600 3.839159 2.465795 2.547852 13 H 2.837078 3.849424 2.700539 4.022625 4.106622 14 Br 3.884334 4.685896 4.257693 4.489008 5.324063 15 H 2.178544 2.499516 3.079070 2.690093 3.845307 16 H 2.192283 2.561131 2.484939 3.848208 4.334957 11 12 13 14 15 11 H 0.000000 12 H 1.775825 0.000000 13 H 2.457916 3.615626 0.000000 14 Br 4.031225 4.395198 2.144345 0.000000 15 H 3.976026 4.082329 3.059839 2.667348 0.000000 16 H 4.091129 4.887287 2.488091 2.773496 1.773101 16 16 H 0.000000 Stoichiometry C5H9BrO Framework group C1[X(C5H9BrO)] Deg. of freedom 42 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 0.500336 1.271480 -0.120373 2 6 0 -0.204620 0.004858 0.379625 3 8 0 0.402132 -1.157328 -0.169203 4 6 0 1.783008 -1.286173 0.179362 5 6 0 2.606330 -0.100940 -0.327304 6 6 0 2.007843 1.216990 0.185988 7 1 0 2.519836 2.078078 -0.259089 8 1 0 2.163908 1.288741 1.272306 9 1 0 2.599855 -0.109217 -1.424986 10 1 0 3.648719 -0.212040 -0.003494 11 1 0 1.883212 -1.373858 1.275301 12 1 0 2.114498 -2.229491 -0.263515 13 1 0 -0.174021 -0.045672 1.487589 14 35 0 -1.671217 -0.007044 -0.047053 15 1 0 0.332498 1.321264 -1.202679 16 1 0 0.029664 2.150064 0.335263 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5204777 1.1420374 0.9596731 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 559.3288188943 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 138 RedAO= T EigKep= 7.30D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/152942/Gau-13805.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000442 -0.001458 -0.000042 Ang= 0.17 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=47419566. 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) = -2842.75944550 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0061 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 0.009534369 0.020303443 -0.011474328 2 6 0.139766786 0.290307218 -0.120549477 3 8 0.023128397 0.016571785 -0.000271509 4 6 0.000434774 0.001267198 -0.000199573 5 6 -0.000235968 -0.000587772 0.000398088 6 6 -0.001002657 -0.000652508 -0.001758818 7 1 0.000404408 0.000187538 -0.000325332 8 1 -0.000253704 -0.000233111 0.000187251 9 1 0.000142106 0.000020443 -0.000030735 10 1 0.000047089 0.000005070 -0.000212026 11 1 -0.000158156 -0.000341020 0.000100964 12 1 0.000132084 -0.000354188 0.000028967 13 1 0.011452076 0.011430784 -0.009401324 14 35 -0.183489913 -0.337381438 0.143967699 15 1 -0.000305010 -0.000480901 -0.000149101 16 1 0.000403319 -0.000062541 -0.000310745 ------------------------------------------------------------------- Cartesian Forces: Max 0.337381438 RMS 0.077509362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.410118634 RMS 0.043721741 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.89D-01 DEPred=-2.16D-01 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1269D-01 Trust test= 8.74D-01 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03476371 RMS(Int)= 0.04091905 Iteration 2 RMS(Cart)= 0.02056909 RMS(Int)= 0.01971943 Iteration 3 RMS(Cart)= 0.01896149 RMS(Int)= 0.00057907 Iteration 4 RMS(Cart)= 0.00003000 RMS(Int)= 0.00057863 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89769 0.01510 0.05071 0.00000 0.05110 2.94879 R2 2.90883 -0.00087 0.00338 0.00000 0.00344 2.91227 R3 2.07185 0.00033 0.00008 0.00000 0.00008 2.07193 R4 2.07099 -0.00027 -0.00138 0.00000 -0.00138 2.06962 R5 2.68583 0.02250 0.07092 0.00000 0.07124 2.75707 R6 2.09672 -0.00017 0.00969 0.00000 0.00969 2.10641 R7 2.88646 0.41012 0.58631 0.00000 0.58631 3.47277 R8 2.70232 0.00079 0.00763 0.00000 0.00760 2.70992 R9 2.89032 -0.00112 -0.00332 0.00000 -0.00370 2.88662 R10 2.08625 -0.00017 -0.00095 0.00000 -0.00095 2.08531 R11 2.06653 0.00016 0.00062 0.00000 0.00062 2.06715 R12 2.90219 -0.00056 -0.00184 0.00000 -0.00219 2.90000 R13 2.07441 0.00008 0.00023 0.00000 0.00023 2.07464 R14 2.07334 0.00008 -0.00017 0.00000 -0.00017 2.07317 R15 2.07156 0.00035 0.00134 0.00000 0.00134 2.07290 R16 2.07835 -0.00004 -0.00042 0.00000 -0.00042 2.07793 A1 1.93489 0.00731 0.02984 0.00000 0.03066 1.96556 A2 1.86400 -0.00177 -0.00865 0.00000 -0.00902 1.85498 A3 1.90625 -0.00260 -0.01076 0.00000 -0.01088 1.89537 A4 1.92624 -0.00180 -0.00648 0.00000 -0.00659 1.91965 A5 1.94576 -0.00224 -0.00879 0.00000 -0.00905 1.93672 A6 1.88417 0.00094 0.00414 0.00000 0.00411 1.88829 A7 1.93186 -0.01124 -0.04350 0.00000 -0.04421 1.88765 A8 1.92895 -0.01014 -0.03575 0.00000 -0.03728 1.89167 A9 1.93561 0.01186 0.03680 0.00000 0.03727 1.97288 A10 1.91409 -0.00120 -0.00651 0.00000 -0.01009 1.90400 A11 1.87094 0.00807 0.04192 0.00000 0.04219 1.91313 A12 1.88081 0.00354 0.01212 0.00000 0.01273 1.89353 A13 1.97337 0.00512 0.02700 0.00000 0.02772 2.00109 A14 1.94898 0.00219 0.00429 0.00000 0.00417 1.95316 A15 1.91429 -0.00068 -0.00221 0.00000 -0.00216 1.91212 A16 1.84598 -0.00112 -0.00042 0.00000 -0.00038 1.84560 A17 1.91935 -0.00017 0.00049 0.00000 0.00037 1.91972 A18 1.95101 -0.00061 -0.00281 0.00000 -0.00263 1.94838 A19 1.88179 0.00030 0.00046 0.00000 0.00045 1.88224 A20 1.92251 0.00143 0.00461 0.00000 0.00364 1.92615 A21 1.89888 -0.00054 -0.00125 0.00000 -0.00092 1.89796 A22 1.91260 -0.00023 -0.00125 0.00000 -0.00099 1.91161 A23 1.91599 -0.00006 -0.00071 0.00000 -0.00044 1.91556 A24 1.93746 -0.00080 -0.00203 0.00000 -0.00174 1.93571 A25 1.87545 0.00016 0.00051 0.00000 0.00036 1.87581 A26 1.92358 0.00128 0.00355 0.00000 0.00341 1.92699 A27 1.92708 0.00008 0.00135 0.00000 0.00134 1.92843 A28 1.91054 -0.00081 -0.00223 0.00000 -0.00215 1.90840 A29 1.93518 -0.00125 -0.00453 0.00000 -0.00439 1.93080 A30 1.90796 0.00039 0.00134 0.00000 0.00127 1.90923 A31 1.85825 0.00026 0.00040 0.00000 0.00038 1.85863 D1 -0.96750 0.00871 0.03714 0.00000 0.03587 -0.93163 D2 1.15661 -0.00722 -0.02732 0.00000 -0.02622 1.13039 D3 -3.04182 -0.00173 -0.01123 0.00000 -0.01136 -3.05317 D4 1.13161 0.00962 0.04102 0.00000 0.03981 1.17142 D5 -3.02747 -0.00632 -0.02344 0.00000 -0.02229 -3.04976 D6 -0.94271 -0.00082 -0.00735 0.00000 -0.00742 -0.95013 D7 -3.11818 0.00844 0.03563 0.00000 0.03440 -3.08378 D8 -0.99407 -0.00749 -0.02883 0.00000 -0.02770 -1.02177 D9 1.09069 -0.00200 -0.01274 0.00000 -0.01283 1.07786 D10 0.90194 0.00122 0.00389 0.00000 0.00370 0.90563 D11 3.04583 0.00057 0.00149 0.00000 0.00139 3.04722 D12 -1.19711 0.00045 0.00143 0.00000 0.00135 -1.19576 D13 -1.15971 -0.00002 0.00005 0.00000 -0.00012 -1.15984 D14 0.98418 -0.00068 -0.00235 0.00000 -0.00244 0.98175 D15 3.02442 -0.00080 -0.00240 0.00000 -0.00247 3.02195 D16 3.02967 0.00147 0.00499 0.00000 0.00491 3.03458 D17 -1.10961 0.00081 0.00258 0.00000 0.00259 -1.10702 D18 0.93062 0.00069 0.00253 0.00000 0.00256 0.93318 D19 1.04978 -0.00973 -0.03803 0.00000 -0.03691 1.01286 D20 -1.08305 0.01124 0.04201 0.00000 0.04179 -1.04126 D21 -3.12035 0.00318 0.00808 0.00000 0.00805 -3.11229 D22 -1.05652 -0.00036 -0.00209 0.00000 -0.00173 -1.05825 D23 1.07572 0.00043 -0.00011 0.00000 0.00005 1.07577 D24 3.10064 -0.00015 -0.00087 0.00000 -0.00068 3.09996 D25 0.96139 0.00072 0.00072 0.00000 0.00069 0.96208 D26 -1.13956 0.00026 -0.00043 0.00000 -0.00042 -1.13998 D27 3.09774 0.00051 0.00038 0.00000 0.00024 3.09798 D28 -1.16794 0.00022 0.00028 0.00000 0.00035 -1.16759 D29 3.01429 -0.00023 -0.00087 0.00000 -0.00076 3.01353 D30 0.96841 0.00001 -0.00006 0.00000 -0.00010 0.96831 D31 3.02563 0.00035 0.00119 0.00000 0.00123 3.02687 D32 0.92468 -0.00010 0.00004 0.00000 0.00012 0.92480 D33 -1.12120 0.00014 0.00085 0.00000 0.00078 -1.12043 D34 -0.89239 0.00007 -0.00008 0.00000 -0.00017 -0.89256 D35 -3.03153 -0.00006 -0.00115 0.00000 -0.00123 -3.03276 D36 1.20822 0.00011 0.00021 0.00000 0.00012 1.20834 D37 1.19822 0.00025 0.00080 0.00000 0.00070 1.19892 D38 -0.94092 0.00012 -0.00027 0.00000 -0.00036 -0.94128 D39 -2.98435 0.00030 0.00109 0.00000 0.00099 -2.98337 D40 -3.01402 -0.00008 -0.00027 0.00000 -0.00021 -3.01423 D41 1.13003 -0.00021 -0.00135 0.00000 -0.00127 1.12876 D42 -0.91341 -0.00004 0.00002 0.00000 0.00008 -0.91333 Item Value Threshold Converged? Maximum Force 0.410119 0.000450 NO RMS Force 0.043722 0.000300 NO Maximum Displacement 0.470679 0.001800 NO RMS Displacement 0.072248 0.001200 NO Predicted change in Energy=-4.459399D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012195 0.029442 -0.009811 2 6 0 -0.036722 -0.017207 1.549156 3 8 0 1.333001 0.036448 2.048757 4 6 0 2.075108 1.192343 1.636907 5 6 0 2.206652 1.273498 0.117211 6 6 0 0.821482 1.228215 -0.541794 7 1 0 0.914491 1.174613 -1.633461 8 1 0 0.281014 2.159757 -0.319931 9 1 0 2.810836 0.425324 -0.230412 10 1 0 2.740411 2.192172 -0.156117 11 1 0 1.584795 2.102712 2.022296 12 1 0 3.051679 1.106542 2.122231 13 1 0 -0.591950 0.879265 1.910451 14 35 0 -0.871527 -1.520378 2.197819 15 1 0 0.478306 -0.909557 -0.330981 16 1 0 -1.014320 0.049494 -0.391015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560432 0.000000 3 O 2.445870 1.458980 0.000000 4 C 2.884376 2.435270 1.434028 0.000000 5 C 2.525758 2.957891 2.454471 1.527536 0.000000 6 C 1.541106 2.580632 2.897052 2.513881 1.534612 7 H 2.182153 3.529064 3.876764 3.470253 2.178144 8 H 2.169488 2.886800 3.350493 2.825576 2.164402 9 H 2.835098 3.386929 2.744054 2.148603 1.097852 10 H 3.484534 3.937231 3.389605 2.158060 1.097074 11 H 3.301663 2.710579 2.081718 1.103496 2.168791 12 H 3.865775 3.336084 2.025921 1.093889 2.182212 13 H 2.185085 1.114664 2.105922 2.699267 3.347134 14 Br 2.838404 1.837712 2.702938 4.044272 4.648641 15 H 1.096416 2.143935 2.699737 3.292467 2.820245 16 H 1.095194 2.173571 3.385642 3.868221 3.482978 6 7 8 9 10 6 C 0.000000 7 H 1.096933 0.000000 8 H 1.099591 1.759876 0.000000 9 H 2.167746 2.475097 3.068595 0.000000 10 H 2.181800 2.559679 2.465061 1.769812 0.000000 11 H 2.814596 3.830827 2.681255 3.064556 2.467577 12 H 3.476437 4.321739 3.840574 2.461096 2.542902 13 H 2.851852 3.862112 2.715940 4.045777 4.135102 14 Br 4.233972 5.013137 4.605520 4.820982 5.689477 15 H 2.175380 2.496092 3.075668 2.689371 3.842971 16 H 2.186843 2.555362 2.477125 3.846928 4.329463 11 12 13 14 15 11 H 0.000000 12 H 1.775977 0.000000 13 H 2.499510 3.656849 0.000000 14 Br 4.380766 4.722073 2.432906 0.000000 15 H 3.979447 4.087194 3.060940 2.930867 0.000000 16 H 4.098191 4.895519 2.482673 3.030998 1.775194 16 16 H 0.000000 Stoichiometry C5H9BrO Framework group C1[X(C5H9BrO)] Deg. of freedom 42 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 0.654769 1.274283 -0.106487 2 6 0 -0.097345 0.007089 0.406826 3 8 0 0.560726 -1.169367 -0.151309 4 6 0 1.952725 -1.286361 0.172864 5 6 0 2.760816 -0.099037 -0.347343 6 6 0 2.169378 1.218167 0.172474 7 1 0 2.676193 2.076577 -0.285272 8 1 0 2.343292 1.294162 1.255561 9 1 0 2.736198 -0.109248 -1.444872 10 1 0 3.808614 -0.205871 -0.040300 11 1 0 2.071261 -1.373235 1.266531 12 1 0 2.283965 -2.227316 -0.275998 13 1 0 -0.017194 -0.023208 1.518192 14 35 0 -1.877377 -0.006949 -0.049764 15 1 0 0.474201 1.322365 -1.186862 16 1 0 0.203784 2.159081 0.355244 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4840188 0.9457836 0.8168003 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 522.0150477567 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 138 RedAO= T EigKep= 7.50D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/152942/Gau-13805.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000836 -0.002485 -0.000116 Ang= 0.30 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=47419566. 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) = -2842.86796813 A.U. after 15 cycles NFock= 15 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 -0.003271199 -0.005952814 0.008513463 2 6 0.042353706 0.061733494 -0.028707145 3 8 -0.015395550 -0.007779615 0.001046133 4 6 -0.008392491 -0.000178950 -0.000961064 5 6 0.000459393 -0.000819974 -0.000369738 6 6 -0.000866255 -0.000016985 0.006079531 7 1 -0.001227248 -0.001406919 0.000648357 8 1 -0.000062855 0.000338747 0.000072318 9 1 0.000006267 0.000128750 -0.000075596 10 1 0.000406624 0.000089753 -0.000243233 11 1 -0.000020766 0.000428889 0.000137647 12 1 -0.000868046 -0.001597093 0.000760532 13 1 0.004803688 -0.008662870 0.000297349 14 35 -0.016832652 -0.035086212 0.015846117 15 1 -0.000838847 -0.000172446 -0.001718777 16 1 -0.000253769 -0.001045755 -0.001325894 ------------------------------------------------------------------- Cartesian Forces: Max 0.061733494 RMS 0.013566964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041939046 RMS 0.005865408 Search for a local minimum. Step number 3 out of a maximum of 99 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 --- 0.00514 0.00652 0.01407 0.02651 0.03006 Eigenvalues --- 0.03973 0.04636 0.04833 0.05088 0.05382 Eigenvalues --- 0.05656 0.06162 0.06568 0.07712 0.07926 Eigenvalues --- 0.07951 0.08303 0.09149 0.11006 0.11727 Eigenvalues --- 0.12053 0.12687 0.14807 0.17440 0.19281 Eigenvalues --- 0.22685 0.28062 0.28308 0.28526 0.30162 Eigenvalues --- 0.32925 0.33217 0.33690 0.33941 0.33993 Eigenvalues --- 0.34089 0.34096 0.34143 0.34423 0.39946 Eigenvalues --- 0.44120 0.62166 RFO step: Lambda=-6.16705365D-03 EMin= 5.14253618D-03 Quartic linear search produced a step of 0.28977. Iteration 1 RMS(Cart)= 0.03034248 RMS(Int)= 0.00074808 Iteration 2 RMS(Cart)= 0.00096453 RMS(Int)= 0.00026231 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00026231 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94879 -0.01198 0.01481 -0.04317 -0.02816 2.92063 R2 2.91227 -0.00450 0.00100 -0.01645 -0.01542 2.89685 R3 2.07193 0.00029 0.00002 0.00085 0.00088 2.07280 R4 2.06962 0.00068 -0.00040 0.00222 0.00182 2.07144 R5 2.75707 -0.02128 0.02064 -0.05576 -0.03495 2.72212 R6 2.10641 -0.00926 0.00281 -0.03157 -0.02877 2.07764 R7 3.47277 0.04194 0.16989 0.02583 0.19572 3.66849 R8 2.70992 -0.00550 0.00220 -0.01564 -0.01347 2.69645 R9 2.88662 0.00006 -0.00107 0.00085 -0.00042 2.88621 R10 2.08531 0.00041 -0.00027 0.00133 0.00106 2.08637 R11 2.06715 -0.00031 0.00018 -0.00104 -0.00086 2.06629 R12 2.90000 -0.00135 -0.00063 -0.00125 -0.00207 2.89793 R13 2.07464 -0.00007 0.00007 -0.00025 -0.00018 2.07446 R14 2.07317 0.00033 -0.00005 0.00111 0.00106 2.07423 R15 2.07290 -0.00068 0.00039 -0.00229 -0.00191 2.07100 R16 2.07793 0.00033 -0.00012 0.00112 0.00100 2.07892 A1 1.96556 -0.00781 0.00889 -0.04603 -0.03666 1.92890 A2 1.85498 0.00228 -0.00261 0.02534 0.02249 1.87747 A3 1.89537 0.00389 -0.00315 0.01591 0.01257 1.90794 A4 1.91965 0.00280 -0.00191 0.01405 0.01241 1.93206 A5 1.93672 0.00102 -0.00262 0.00356 0.00071 1.93743 A6 1.88829 -0.00196 0.00119 -0.01101 -0.00997 1.87832 A7 1.88765 0.01268 -0.01281 0.05225 0.03900 1.92665 A8 1.89167 0.00241 -0.01080 0.02131 0.01058 1.90226 A9 1.97288 -0.00328 0.01080 -0.00627 0.00464 1.97751 A10 1.90400 -0.00320 -0.00292 -0.02914 -0.03289 1.87110 A11 1.91313 -0.00890 0.01222 -0.03470 -0.02276 1.89037 A12 1.89353 0.00030 0.00369 -0.00420 -0.00081 1.89272 A13 2.00109 -0.00696 0.00803 -0.05430 -0.04572 1.95536 A14 1.95316 0.00148 0.00121 -0.00225 -0.00118 1.95198 A15 1.91212 0.00039 -0.00063 0.00917 0.00864 1.92077 A16 1.84560 -0.00252 -0.00011 -0.02328 -0.02345 1.82214 A17 1.91972 -0.00069 0.00011 0.00726 0.00710 1.92682 A18 1.94838 0.00111 -0.00076 0.00494 0.00435 1.95274 A19 1.88224 0.00015 0.00013 0.00354 0.00365 1.88589 A20 1.92615 -0.00401 0.00106 -0.01070 -0.01053 1.91562 A21 1.89796 0.00161 -0.00027 0.00412 0.00417 1.90213 A22 1.91161 0.00094 -0.00029 0.00276 0.00269 1.91429 A23 1.91556 0.00148 -0.00013 0.00346 0.00367 1.91923 A24 1.93571 0.00087 -0.00051 0.00190 0.00158 1.93730 A25 1.87581 -0.00076 0.00010 -0.00118 -0.00123 1.87458 A26 1.92699 0.00096 0.00099 0.00064 0.00167 1.92866 A27 1.92843 -0.00222 0.00039 -0.01909 -0.01876 1.90967 A28 1.90840 0.00061 -0.00062 0.00474 0.00416 1.91256 A29 1.93080 0.00176 -0.00127 0.00943 0.00829 1.93909 A30 1.90923 -0.00148 0.00037 0.00120 0.00136 1.91059 A31 1.85863 0.00034 0.00011 0.00331 0.00341 1.86203 D1 -0.93163 -0.00446 0.01039 -0.04742 -0.03745 -0.96907 D2 1.13039 0.00007 -0.00760 -0.04148 -0.04879 1.08160 D3 -3.05317 0.00002 -0.00329 -0.03610 -0.03944 -3.09262 D4 1.17142 -0.00409 0.01154 -0.04042 -0.02942 1.14200 D5 -3.04976 0.00044 -0.00646 -0.03448 -0.04076 -3.09051 D6 -0.95013 0.00040 -0.00215 -0.02910 -0.03141 -0.98154 D7 -3.08378 -0.00328 0.00997 -0.03228 -0.02269 -3.10647 D8 -1.02177 0.00125 -0.00803 -0.02634 -0.03403 -1.05580 D9 1.07786 0.00121 -0.00372 -0.02096 -0.02469 1.05317 D10 0.90563 -0.00164 0.00107 0.00274 0.00340 0.90903 D11 3.04722 -0.00027 0.00040 0.00211 0.00229 3.04951 D12 -1.19576 -0.00080 0.00039 -0.00217 -0.00201 -1.19777 D13 -1.15984 -0.00140 -0.00004 -0.00915 -0.00942 -1.16926 D14 0.98175 -0.00004 -0.00071 -0.00978 -0.01053 0.97122 D15 3.02195 -0.00056 -0.00072 -0.01406 -0.01483 3.00712 D16 3.03458 -0.00142 0.00142 -0.00680 -0.00550 3.02908 D17 -1.10702 -0.00005 0.00075 -0.00743 -0.00661 -1.11363 D18 0.93318 -0.00057 0.00074 -0.01171 -0.01091 0.92228 D19 1.01286 0.00435 -0.01070 0.05194 0.04165 1.05451 D20 -1.04126 -0.00390 0.01211 0.01317 0.02599 -1.01527 D21 -3.11229 0.00289 0.00233 0.05607 0.05793 -3.05436 D22 -1.05825 0.00066 -0.00050 -0.01813 -0.01802 -1.07627 D23 1.07577 0.00105 0.00001 -0.00400 -0.00364 1.07213 D24 3.09996 0.00008 -0.00020 -0.00780 -0.00774 3.09222 D25 0.96208 0.00159 0.00020 0.02520 0.02551 0.98760 D26 -1.13998 0.00121 -0.00012 0.02489 0.02484 -1.11514 D27 3.09798 0.00067 0.00007 0.02240 0.02239 3.12037 D28 -1.16759 0.00057 0.00010 0.00995 0.01022 -1.15736 D29 3.01353 0.00019 -0.00022 0.00964 0.00955 3.02308 D30 0.96831 -0.00035 -0.00003 0.00715 0.00710 0.97540 D31 3.02687 0.00012 0.00036 -0.00250 -0.00201 3.02485 D32 0.92480 -0.00025 0.00004 -0.00281 -0.00269 0.92211 D33 -1.12043 -0.00079 0.00023 -0.00530 -0.00514 -1.12556 D34 -0.89256 -0.00123 -0.00005 -0.01490 -0.01504 -0.90760 D35 -3.03276 -0.00027 -0.00036 0.00243 0.00196 -3.03080 D36 1.20834 -0.00082 0.00003 -0.00786 -0.00796 1.20038 D37 1.19892 -0.00082 0.00020 -0.01432 -0.01418 1.18474 D38 -0.94128 0.00014 -0.00010 0.00301 0.00282 -0.93845 D39 -2.98337 -0.00041 0.00029 -0.00728 -0.00709 -2.99046 D40 -3.01423 -0.00029 -0.00006 -0.01242 -0.01239 -3.02662 D41 1.12876 0.00067 -0.00037 0.00491 0.00461 1.13337 D42 -0.91333 0.00012 0.00002 -0.00538 -0.00531 -0.91864 Item Value Threshold Converged? Maximum Force 0.041939 0.000450 NO RMS Force 0.005865 0.000300 NO Maximum Displacement 0.172916 0.001800 NO RMS Displacement 0.030668 0.001200 NO Predicted change in Energy=-3.913140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020532 0.023810 -0.024293 2 6 0 0.001156 0.003941 1.520989 3 8 0 1.344756 0.022590 2.040014 4 6 0 2.057593 1.191606 1.638378 5 6 0 2.202712 1.275075 0.120267 6 6 0 0.817566 1.229059 -0.536190 7 1 0 0.899835 1.174449 -1.627657 8 1 0 0.271983 2.156344 -0.306535 9 1 0 2.810512 0.429627 -0.227390 10 1 0 2.735719 2.195742 -0.150068 11 1 0 1.554246 2.094120 2.027033 12 1 0 3.027113 1.103397 2.136223 13 1 0 -0.500447 0.912360 1.884221 14 35 0 -0.915862 -1.540364 2.257724 15 1 0 0.477184 -0.914639 -0.361825 16 1 0 -1.009149 0.045563 -0.399585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545532 0.000000 3 O 2.452536 1.440484 0.000000 4 C 2.877124 2.377658 1.426900 0.000000 5 C 2.519617 2.902525 2.447495 1.527314 0.000000 6 C 1.532948 2.529709 2.893151 2.503561 1.533519 7 H 2.160537 3.477310 3.869954 3.465211 2.182396 8 H 2.165778 2.836553 3.348140 2.811017 2.164835 9 H 2.826645 3.336243 2.730429 2.151416 1.097756 10 H 3.479274 3.882558 3.384350 2.160251 1.097636 11 H 3.293388 2.652737 2.082135 1.104057 2.174190 12 H 3.856536 3.277763 2.001931 1.093435 2.184763 13 H 2.168725 1.099441 2.054443 2.584954 3.248102 14 Br 2.920801 1.941283 2.756922 4.085178 4.713908 15 H 1.096880 2.148344 2.720278 3.306777 2.829260 16 H 1.096158 2.170497 3.390139 3.856374 3.478218 6 7 8 9 10 6 C 0.000000 7 H 1.095924 0.000000 8 H 1.100118 1.761726 0.000000 9 H 2.169397 2.483182 3.071148 0.000000 10 H 2.182401 2.568419 2.469014 1.769389 0.000000 11 H 2.803773 3.825024 2.663384 3.071020 2.479108 12 H 3.469825 4.324021 3.829688 2.467296 2.550540 13 H 2.774139 3.789824 2.635063 3.956562 4.032142 14 Br 4.298888 5.075742 4.653177 4.893110 5.752390 15 H 2.177546 2.478963 3.078328 2.696210 3.849714 16 H 2.180875 2.535106 2.470902 3.842782 4.325455 11 12 13 14 15 11 H 0.000000 12 H 1.778424 0.000000 13 H 2.374598 3.541706 0.000000 14 Br 4.400469 4.748820 2.515538 0.000000 15 H 3.989905 4.100593 3.055882 3.032185 0.000000 16 H 4.081183 4.882699 2.495172 3.095992 1.769916 16 16 H 0.000000 Stoichiometry C5H9BrO Framework group C1[X(C5H9BrO)] Deg. of freedom 42 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 0.700050 1.285019 -0.125044 2 6 0 -0.024447 0.017529 0.382148 3 8 0 0.578716 -1.163910 -0.179447 4 6 0 1.953675 -1.286379 0.181850 5 6 0 2.784249 -0.114733 -0.337845 6 6 0 2.200105 1.205024 0.180517 7 1 0 2.709684 2.065276 -0.268199 8 1 0 2.359342 1.274894 1.266805 9 1 0 2.769540 -0.125646 -1.435449 10 1 0 3.828829 -0.233379 -0.022283 11 1 0 2.050888 -1.370542 1.278393 12 1 0 2.267421 -2.236060 -0.260042 13 1 0 0.089165 -0.046847 1.473806 14 35 0 -1.919002 -0.005141 -0.040611 15 1 0 0.527773 1.354695 -1.206066 16 1 0 0.250909 2.170081 0.340249 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4964374 0.9171009 0.7952336 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 516.2331577770 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 138 RedAO= T EigKep= 7.52D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/152942/Gau-13805.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000505 -0.000773 0.002139 Ang= -0.27 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=47419566. 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) = -2842.87454929 A.U. after 12 cycles NFock= 12 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 -0.005387725 -0.009584109 0.009299531 2 6 0.025271269 0.022310853 -0.009439462 3 8 -0.016576920 -0.008943447 -0.003591293 4 6 0.001663218 -0.000258911 0.001239307 5 6 0.000274281 0.000842532 -0.000480757 6 6 0.000930074 0.001243481 0.000416036 7 1 0.000078707 0.000377386 -0.000241604 8 1 0.000086693 -0.000232574 -0.000038594 9 1 -0.000212809 0.000036124 0.000351338 10 1 -0.000035320 -0.000120851 0.000015220 11 1 -0.000368009 -0.000003201 -0.000196487 12 1 0.000543679 0.001263242 -0.000167952 13 1 -0.005636060 -0.004724123 0.002914788 14 35 -0.000821254 -0.002196086 0.000523666 15 1 0.000115838 0.000517743 -0.000749808 16 1 0.000074338 -0.000528059 0.000146071 ------------------------------------------------------------------- Cartesian Forces: Max 0.025271269 RMS 0.006259284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014852339 RMS 0.002454906 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.58D-03 DEPred=-3.91D-04 R= 1.68D+01 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 8.4853D-01 8.0077D-01 Trust test= 1.68D+01 RLast= 2.67D-01 DXMaxT set to 8.01D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00521 0.00668 0.01419 0.02665 0.03070 Eigenvalues --- 0.04093 0.04717 0.04882 0.05109 0.05321 Eigenvalues --- 0.05655 0.06142 0.06378 0.07652 0.07836 Eigenvalues --- 0.07962 0.08004 0.08926 0.11082 0.11762 Eigenvalues --- 0.12041 0.12666 0.14769 0.17314 0.19224 Eigenvalues --- 0.20867 0.24803 0.28223 0.28503 0.28694 Eigenvalues --- 0.31280 0.33216 0.33677 0.33772 0.33942 Eigenvalues --- 0.33998 0.34090 0.34109 0.34173 0.34431 Eigenvalues --- 0.40474 0.45630 RFO step: Lambda=-3.14199206D-03 EMin= 5.20736953D-03 Quartic linear search produced a step of 0.19591. Iteration 1 RMS(Cart)= 0.01508969 RMS(Int)= 0.00057736 Iteration 2 RMS(Cart)= 0.00053690 RMS(Int)= 0.00038161 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00038161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92063 -0.00910 -0.00552 -0.03096 -0.03637 2.88427 R2 2.89685 0.00217 -0.00302 0.01057 0.00757 2.90443 R3 2.07280 -0.00017 0.00017 -0.00068 -0.00051 2.07230 R4 2.07144 -0.00013 0.00036 -0.00077 -0.00042 2.07102 R5 2.72212 -0.01485 -0.00685 -0.03260 -0.03930 2.68282 R6 2.07764 -0.00037 -0.00564 0.00270 -0.00294 2.07471 R7 3.66849 0.00233 0.03834 0.01813 0.05647 3.72496 R8 2.69645 0.00156 -0.00264 0.00686 0.00420 2.70065 R9 2.88621 0.00024 -0.00008 0.00407 0.00388 2.89009 R10 2.08637 0.00009 0.00021 0.00013 0.00033 2.08670 R11 2.06629 0.00030 -0.00017 0.00120 0.00103 2.06732 R12 2.89793 0.00005 -0.00040 0.00580 0.00525 2.90318 R13 2.07446 -0.00025 -0.00004 -0.00084 -0.00088 2.07358 R14 2.07423 -0.00012 0.00021 -0.00056 -0.00036 2.07388 R15 2.07100 0.00023 -0.00037 0.00112 0.00074 2.07174 R16 2.07892 -0.00025 0.00020 -0.00102 -0.00082 2.07810 A1 1.92890 -0.00313 -0.00718 -0.02266 -0.02972 1.89918 A2 1.87747 0.00129 0.00441 0.01135 0.01549 1.89297 A3 1.90794 0.00103 0.00246 0.00249 0.00502 1.91296 A4 1.93206 0.00051 0.00243 -0.00408 -0.00146 1.93060 A5 1.93743 0.00101 0.00014 0.01126 0.01128 1.94871 A6 1.87832 -0.00063 -0.00195 0.00237 0.00031 1.87862 A7 1.92665 0.00530 0.00764 0.00786 0.01385 1.94050 A8 1.90226 0.00341 0.00207 0.04035 0.04104 1.94330 A9 1.97751 -0.00443 0.00091 -0.03447 -0.03348 1.94403 A10 1.87110 0.00166 -0.00644 0.05824 0.04993 1.92103 A11 1.89037 -0.00372 -0.00446 -0.02523 -0.02979 1.86058 A12 1.89272 -0.00204 -0.00016 -0.04260 -0.04207 1.85065 A13 1.95536 -0.00119 -0.00896 -0.01339 -0.02209 1.93327 A14 1.95198 -0.00134 -0.00023 -0.00694 -0.00742 1.94456 A15 1.92077 -0.00011 0.00169 -0.00800 -0.00629 1.91447 A16 1.82214 0.00174 -0.00459 0.02223 0.01769 1.83983 A17 1.92682 0.00008 0.00139 -0.00640 -0.00517 1.92165 A18 1.95274 -0.00011 0.00085 0.00167 0.00268 1.95542 A19 1.88589 -0.00015 0.00072 -0.00122 -0.00051 1.88538 A20 1.91562 -0.00135 -0.00206 0.00674 0.00399 1.91961 A21 1.90213 0.00035 0.00082 -0.00771 -0.00666 1.89547 A22 1.91429 0.00032 0.00053 0.00220 0.00289 1.91718 A23 1.91923 0.00022 0.00072 -0.00433 -0.00339 1.91584 A24 1.93730 0.00065 0.00031 0.00233 0.00279 1.94009 A25 1.87458 -0.00016 -0.00024 0.00040 0.00006 1.87463 A26 1.92866 -0.00074 0.00033 -0.00136 -0.00116 1.92750 A27 1.90967 0.00033 -0.00367 0.00705 0.00338 1.91305 A28 1.91256 0.00028 0.00082 -0.00285 -0.00196 1.91060 A29 1.93909 0.00046 0.00162 -0.00142 0.00037 1.93946 A30 1.91059 -0.00011 0.00027 0.00013 0.00030 1.91089 A31 1.86203 -0.00019 0.00067 -0.00160 -0.00096 1.86107 D1 -0.96907 -0.00390 -0.00734 -0.05260 -0.06042 -1.02950 D2 1.08160 0.00323 -0.00956 0.04687 0.03788 1.11947 D3 -3.09262 0.00013 -0.00773 -0.00147 -0.00932 -3.10193 D4 1.14200 -0.00433 -0.00576 -0.06393 -0.07031 1.07169 D5 -3.09051 0.00281 -0.00798 0.03554 0.02799 -3.06252 D6 -0.98154 -0.00030 -0.00615 -0.01280 -0.01920 -1.00074 D7 -3.10647 -0.00381 -0.00445 -0.05355 -0.05851 3.11820 D8 -1.05580 0.00332 -0.00667 0.04591 0.03979 -1.01601 D9 1.05317 0.00022 -0.00484 -0.00243 -0.00740 1.04577 D10 0.90903 -0.00047 0.00067 0.00861 0.00906 0.91809 D11 3.04951 -0.00017 0.00045 0.01067 0.01103 3.06053 D12 -1.19777 -0.00005 -0.00039 0.01115 0.01069 -1.18709 D13 -1.16926 -0.00040 -0.00185 0.01160 0.00955 -1.15970 D14 0.97122 -0.00010 -0.00206 0.01365 0.01152 0.98274 D15 3.00712 0.00002 -0.00291 0.01414 0.01118 3.01830 D16 3.02908 -0.00061 -0.00108 0.00396 0.00273 3.03181 D17 -1.11363 -0.00031 -0.00129 0.00602 0.00470 -1.10893 D18 0.92228 -0.00019 -0.00214 0.00650 0.00435 0.92663 D19 1.05451 0.00448 0.00816 0.05439 0.06322 1.11773 D20 -1.01527 -0.00354 0.00509 -0.03299 -0.02869 -1.04396 D21 -3.05436 -0.00010 0.01135 -0.00079 0.01080 -3.04356 D22 -1.07627 0.00018 -0.00353 -0.00156 -0.00481 -1.08107 D23 1.07213 -0.00074 -0.00071 -0.02034 -0.02088 1.05125 D24 3.09222 -0.00004 -0.00152 -0.01368 -0.01504 3.07718 D25 0.98760 -0.00109 0.00500 -0.02565 -0.02063 0.96697 D26 -1.11514 -0.00075 0.00487 -0.01969 -0.01478 -1.12992 D27 3.12037 -0.00095 0.00439 -0.01695 -0.01263 3.10774 D28 -1.15736 -0.00006 0.00200 -0.00590 -0.00384 -1.16120 D29 3.02308 0.00028 0.00187 0.00007 0.00201 3.02509 D30 0.97540 0.00008 0.00139 0.00280 0.00416 0.97956 D31 3.02485 0.00015 -0.00039 -0.00109 -0.00145 3.02340 D32 0.92211 0.00049 -0.00053 0.00488 0.00440 0.92651 D33 -1.12556 0.00029 -0.00101 0.00761 0.00655 -1.11901 D34 -0.90760 0.00007 -0.00295 0.01608 0.01310 -0.89450 D35 -3.03080 -0.00015 0.00038 0.00903 0.00935 -3.02144 D36 1.20038 -0.00012 -0.00156 0.01177 0.01013 1.21051 D37 1.18474 -0.00021 -0.00278 0.00808 0.00527 1.19001 D38 -0.93845 -0.00042 0.00055 0.00103 0.00152 -0.93693 D39 -2.99046 -0.00040 -0.00139 0.00377 0.00230 -2.98817 D40 -3.02662 0.00014 -0.00243 0.00728 0.00492 -3.02170 D41 1.13337 -0.00007 0.00090 0.00022 0.00117 1.13454 D42 -0.91864 -0.00005 -0.00104 0.00297 0.00195 -0.91670 Item Value Threshold Converged? Maximum Force 0.014852 0.000450 NO RMS Force 0.002455 0.000300 NO Maximum Displacement 0.075454 0.001800 NO RMS Displacement 0.015098 0.001200 NO Predicted change in Energy=-1.760301D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021710 0.015825 -0.020933 2 6 0 0.017100 0.043869 1.505090 3 8 0 1.338562 0.008867 2.022806 4 6 0 2.063528 1.179823 1.641132 5 6 0 2.201582 1.280492 0.121336 6 6 0 0.814302 1.227493 -0.536579 7 1 0 0.896645 1.175628 -1.628569 8 1 0 0.263432 2.150894 -0.305981 9 1 0 2.811898 0.439483 -0.231176 10 1 0 2.730952 2.204393 -0.144310 11 1 0 1.555686 2.077167 2.036357 12 1 0 3.035054 1.094785 2.136808 13 1 0 -0.513837 0.925724 1.886921 14 35 0 -0.921279 -1.521442 2.249898 15 1 0 0.489642 -0.919897 -0.349599 16 1 0 -1.009528 0.019578 -0.391896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526287 0.000000 3 O 2.431258 1.419689 0.000000 4 C 2.878606 2.344517 1.429121 0.000000 5 C 2.524177 2.866352 2.444876 1.529370 0.000000 6 C 1.536956 2.490965 2.882767 2.511028 1.536297 7 H 2.166829 3.445910 3.858647 3.471682 2.185412 8 H 2.167534 2.789303 3.341771 2.823928 2.167170 9 H 2.829989 3.313914 2.727010 2.147953 1.097291 10 H 3.484974 3.841012 3.384594 2.164025 1.097448 11 H 3.291604 2.604571 2.079709 1.104234 2.172366 12 H 3.860084 3.257535 2.017498 1.093979 2.188902 13 H 2.180512 1.097887 2.071346 2.601497 3.258321 14 Br 2.899843 1.971166 2.738667 4.071425 4.704665 15 H 1.096611 2.142898 2.685437 3.293774 2.827407 16 H 1.095937 2.157107 3.368149 3.863035 3.487770 6 7 8 9 10 6 C 0.000000 7 H 1.096317 0.000000 8 H 1.099683 1.761062 0.000000 9 H 2.169014 2.482501 3.070701 0.000000 10 H 2.186723 2.574113 2.473389 1.768899 0.000000 11 H 2.809198 3.831290 2.676173 3.066233 2.480473 12 H 3.477981 4.330980 3.842456 2.467098 2.554840 13 H 2.779995 3.796127 2.629450 3.972818 4.036032 14 Br 4.281745 5.061773 4.628403 4.892603 5.740459 15 H 2.179827 2.488502 3.079420 2.693475 3.850558 16 H 2.192338 2.549374 2.484012 3.847785 4.338883 11 12 13 14 15 11 H 0.000000 12 H 1.778678 0.000000 13 H 2.372990 3.561693 0.000000 14 Br 4.373893 4.744471 2.507265 0.000000 15 H 3.976383 4.089044 3.068437 3.018268 0.000000 16 H 4.087836 4.889689 2.501963 3.059675 1.769721 16 16 H 0.000000 Stoichiometry C5H9BrO Framework group C1[X(C5H9BrO)] Deg. of freedom 42 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 0.684575 1.278519 -0.137101 2 6 0 0.010070 0.016175 0.393071 3 8 0 0.571090 -1.149473 -0.191769 4 6 0 1.944626 -1.290541 0.176859 5 6 0 2.781593 -0.113643 -0.326498 6 6 0 2.186660 1.208792 0.180879 7 1 0 2.697787 2.069336 -0.266473 8 1 0 2.335115 1.284692 1.267849 9 1 0 2.777964 -0.125467 -1.423719 10 1 0 3.822911 -0.230516 -0.000323 11 1 0 2.028550 -1.373854 1.274742 12 1 0 2.266969 -2.240159 -0.260304 13 1 0 0.075804 -0.042452 1.487419 14 35 0 -1.913053 -0.006691 -0.038866 15 1 0 0.521216 1.330723 -1.220219 16 1 0 0.216689 2.161842 0.312235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5134524 0.9231919 0.8006144 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 517.1810007478 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 138 RedAO= T EigKep= 7.52D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/152942/Gau-13805.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000297 0.000050 -0.000529 Ang= 0.07 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=47419566. 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) = -2842.87655932 A.U. after 12 cycles NFock= 12 Conv=0.28D-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 -0.003162808 -0.002054747 0.003177302 2 6 0.011539674 0.000263289 -0.000421752 3 8 -0.009628898 -0.000646073 -0.001992350 4 6 0.002008952 0.002541195 -0.000037876 5 6 0.000064145 -0.000669732 -0.000260808 6 6 0.000775231 0.000896106 -0.001594707 7 1 0.000509555 0.000497873 0.000030086 8 1 -0.000044459 -0.000077116 -0.000005697 9 1 0.000115535 -0.000028586 -0.000182835 10 1 -0.000280111 -0.000026049 0.000095748 11 1 0.000220679 -0.000252910 0.000238057 12 1 -0.000258418 -0.000014049 -0.000270122 13 1 -0.001547106 -0.001425086 0.001129719 14 35 -0.000808584 0.000080644 0.000013640 15 1 0.000023514 0.000402417 0.000551060 16 1 0.000473097 0.000512825 -0.000469466 ------------------------------------------------------------------- Cartesian Forces: Max 0.011539674 RMS 0.002407857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007840304 RMS 0.001017357 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -2.01D-03 DEPred=-1.76D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 1.3467D+00 6.0480D-01 Trust test= 1.14D+00 RLast= 2.02D-01 DXMaxT set to 8.01D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00520 0.00684 0.01449 0.02657 0.03115 Eigenvalues --- 0.04122 0.04719 0.04956 0.04983 0.05539 Eigenvalues --- 0.05601 0.06002 0.06341 0.07632 0.07825 Eigenvalues --- 0.07886 0.07952 0.09108 0.11100 0.11729 Eigenvalues --- 0.12055 0.12510 0.14681 0.16853 0.18514 Eigenvalues --- 0.20417 0.24707 0.28230 0.28651 0.28668 Eigenvalues --- 0.31353 0.33219 0.33685 0.33830 0.33947 Eigenvalues --- 0.34002 0.34093 0.34134 0.34210 0.34439 Eigenvalues --- 0.40770 0.42443 RFO step: Lambda=-4.02702032D-04 EMin= 5.19909737D-03 Quartic linear search produced a step of 0.21074. Iteration 1 RMS(Cart)= 0.00945334 RMS(Int)= 0.00017177 Iteration 2 RMS(Cart)= 0.00011524 RMS(Int)= 0.00012148 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88427 -0.00176 -0.00766 -0.00349 -0.01112 2.87315 R2 2.90443 0.00209 0.00160 0.00743 0.00902 2.91345 R3 2.07230 -0.00050 -0.00011 -0.00167 -0.00177 2.07052 R4 2.07102 -0.00028 -0.00009 -0.00088 -0.00097 2.07005 R5 2.68282 -0.00784 -0.00828 -0.01836 -0.02660 2.65622 R6 2.07471 0.00000 -0.00062 -0.00104 -0.00166 2.07304 R7 3.72496 0.00033 0.01190 0.00903 0.02093 3.74589 R8 2.70065 0.00243 0.00088 0.00600 0.00689 2.70754 R9 2.89009 0.00037 0.00082 0.00042 0.00120 2.89129 R10 2.08670 -0.00022 0.00007 -0.00080 -0.00073 2.08597 R11 2.06732 -0.00035 0.00022 -0.00136 -0.00114 2.06618 R12 2.90318 -0.00026 0.00111 -0.00105 0.00002 2.90320 R13 2.07358 0.00015 -0.00019 0.00060 0.00042 2.07400 R14 2.07388 -0.00018 -0.00007 -0.00055 -0.00063 2.07325 R15 2.07174 -0.00001 0.00016 -0.00021 -0.00005 2.07169 R16 2.07810 -0.00004 -0.00017 -0.00003 -0.00021 2.07789 A1 1.89918 0.00047 -0.00626 0.00691 0.00061 1.89979 A2 1.89297 -0.00072 0.00327 -0.00822 -0.00497 1.88799 A3 1.91296 0.00065 0.00106 0.00832 0.00939 1.92235 A4 1.93060 -0.00008 -0.00031 -0.00344 -0.00374 1.92687 A5 1.94871 -0.00055 0.00238 -0.00527 -0.00290 1.94581 A6 1.87862 0.00024 0.00006 0.00156 0.00161 1.88023 A7 1.94050 0.00097 0.00292 0.01203 0.01454 1.95504 A8 1.94330 0.00064 0.00865 0.00130 0.00939 1.95269 A9 1.94403 -0.00072 -0.00706 -0.00193 -0.00897 1.93506 A10 1.92103 -0.00024 0.01052 -0.00201 0.00782 1.92885 A11 1.86058 0.00031 -0.00628 0.00646 0.00021 1.86079 A12 1.85065 -0.00106 -0.00887 -0.01701 -0.02569 1.82496 A13 1.93327 0.00122 -0.00466 0.00941 0.00477 1.93804 A14 1.94456 -0.00081 -0.00156 -0.00350 -0.00515 1.93941 A15 1.91447 -0.00005 -0.00133 0.00201 0.00069 1.91517 A16 1.83983 0.00049 0.00373 -0.00330 0.00045 1.84028 A17 1.92165 0.00056 -0.00109 0.00583 0.00475 1.92640 A18 1.95542 -0.00002 0.00057 -0.00139 -0.00081 1.95461 A19 1.88538 -0.00017 -0.00011 0.00011 0.00000 1.88538 A20 1.91961 -0.00044 0.00084 -0.00010 0.00063 1.92024 A21 1.89547 0.00041 -0.00140 0.00374 0.00235 1.89783 A22 1.91718 -0.00007 0.00061 -0.00231 -0.00166 1.91552 A23 1.91584 -0.00008 -0.00072 0.00149 0.00080 1.91664 A24 1.94009 0.00024 0.00059 -0.00306 -0.00244 1.93765 A25 1.87463 -0.00004 0.00001 0.00041 0.00041 1.87504 A26 1.92750 -0.00097 -0.00024 0.00024 -0.00010 1.92740 A27 1.91305 0.00073 0.00071 0.00656 0.00732 1.92037 A28 1.91060 0.00024 -0.00041 -0.00167 -0.00207 1.90853 A29 1.93946 0.00002 0.00008 -0.00371 -0.00361 1.93585 A30 1.91089 0.00021 0.00006 -0.00076 -0.00067 1.91022 A31 1.86107 -0.00019 -0.00020 -0.00071 -0.00093 1.86014 D1 -1.02950 0.00013 -0.01273 0.02706 0.01419 -1.01531 D2 1.11947 0.00097 0.00798 0.03406 0.04222 1.16169 D3 -3.10193 -0.00042 -0.00196 0.01227 0.01030 -3.09163 D4 1.07169 -0.00012 -0.01482 0.02210 0.00712 1.07881 D5 -3.06252 0.00072 0.00590 0.02910 0.03515 -3.02737 D6 -1.00074 -0.00067 -0.00405 0.00731 0.00323 -0.99751 D7 3.11820 0.00011 -0.01233 0.02392 0.01144 3.12964 D8 -1.01601 0.00095 0.00839 0.03092 0.03947 -0.97655 D9 1.04577 -0.00044 -0.00156 0.00913 0.00755 1.05331 D10 0.91809 -0.00064 0.00191 -0.01684 -0.01492 0.90317 D11 3.06053 -0.00077 0.00232 -0.01693 -0.01458 3.04595 D12 -1.18709 -0.00045 0.00225 -0.01498 -0.01270 -1.19979 D13 -1.15970 0.00001 0.00201 -0.00899 -0.00699 -1.16669 D14 0.98274 -0.00012 0.00243 -0.00908 -0.00666 0.97608 D15 3.01830 0.00020 0.00236 -0.00713 -0.00477 3.01353 D16 3.03181 0.00013 0.00058 -0.00517 -0.00461 3.02720 D17 -1.10893 0.00000 0.00099 -0.00525 -0.00428 -1.11321 D18 0.92663 0.00032 0.00092 -0.00331 -0.00239 0.92424 D19 1.11773 0.00003 0.01332 -0.02000 -0.00652 1.11121 D20 -1.04396 -0.00129 -0.00605 -0.02866 -0.03498 -1.07894 D21 -3.04356 -0.00009 0.00228 -0.01117 -0.00879 -3.05235 D22 -1.08107 -0.00012 -0.00101 0.00444 0.00342 -1.07765 D23 1.05125 0.00001 -0.00440 0.01086 0.00646 1.05771 D24 3.07718 0.00006 -0.00317 0.01020 0.00703 3.08421 D25 0.96697 -0.00029 -0.00435 0.00599 0.00163 0.96860 D26 -1.12992 -0.00017 -0.00311 0.00192 -0.00119 -1.13111 D27 3.10774 -0.00032 -0.00266 0.00056 -0.00211 3.10563 D28 -1.16120 -0.00006 -0.00081 0.00178 0.00096 -1.16024 D29 3.02509 0.00005 0.00042 -0.00229 -0.00185 3.02324 D30 0.97956 -0.00010 0.00088 -0.00365 -0.00277 0.97679 D31 3.02340 -0.00022 -0.00031 -0.00142 -0.00174 3.02166 D32 0.92651 -0.00011 0.00093 -0.00549 -0.00456 0.92195 D33 -1.11901 -0.00026 0.00138 -0.00685 -0.00548 -1.12449 D34 -0.89450 -0.00008 0.00276 -0.00199 0.00081 -0.89369 D35 -3.02144 -0.00036 0.00197 -0.00796 -0.00596 -3.02740 D36 1.21051 -0.00027 0.00213 -0.00439 -0.00224 1.20826 D37 1.19001 0.00009 0.00111 0.00349 0.00460 1.19461 D38 -0.93693 -0.00018 0.00032 -0.00249 -0.00217 -0.93910 D39 -2.98817 -0.00009 0.00048 0.00108 0.00155 -2.98662 D40 -3.02170 0.00014 0.00104 0.00305 0.00410 -3.01760 D41 1.13454 -0.00014 0.00025 -0.00293 -0.00267 1.13188 D42 -0.91670 -0.00004 0.00041 0.00064 0.00105 -0.91564 Item Value Threshold Converged? Maximum Force 0.007840 0.000450 NO RMS Force 0.001017 0.000300 NO Maximum Displacement 0.038822 0.001800 NO RMS Displacement 0.009472 0.001200 NO Predicted change in Energy=-2.661603D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015630 0.019395 -0.016442 2 6 0 0.025545 0.045139 1.503711 3 8 0 1.331518 0.015852 2.022677 4 6 0 2.063162 1.187090 1.640932 5 6 0 2.203870 1.277903 0.120118 6 6 0 0.817692 1.227354 -0.540330 7 1 0 0.905887 1.174657 -1.631796 8 1 0 0.270405 2.153849 -0.314167 9 1 0 2.813110 0.434240 -0.228581 10 1 0 2.734485 2.199762 -0.148738 11 1 0 1.558568 2.086479 2.034590 12 1 0 3.033360 1.098920 2.137328 13 1 0 -0.527085 0.905180 1.901650 14 35 0 -0.913740 -1.536179 2.242938 15 1 0 0.478123 -0.917832 -0.345388 16 1 0 -1.015081 0.030873 -0.387196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520403 0.000000 3 O 2.426846 1.405613 0.000000 4 C 2.881455 2.339821 1.432770 0.000000 5 C 2.528021 2.859919 2.444075 1.530007 0.000000 6 C 1.541729 2.490629 2.881105 2.512115 1.536307 7 H 2.176363 3.447059 3.857353 3.471339 2.182802 8 H 2.170125 2.794869 3.340334 2.823298 2.166604 9 H 2.836017 3.304959 2.727330 2.150415 1.097512 10 H 3.487647 3.835537 3.384202 2.163123 1.097115 11 H 3.295486 2.607501 2.083072 1.103849 2.176100 12 H 3.861450 3.249442 2.020507 1.093374 2.188429 13 H 2.181337 1.097008 2.063966 2.618554 3.281904 14 Br 2.896263 1.982241 2.738338 4.079282 4.705838 15 H 1.095673 2.133379 2.684732 3.299774 2.831281 16 H 1.095424 2.158387 3.363665 3.863381 3.489140 6 7 8 9 10 6 C 0.000000 7 H 1.096291 0.000000 8 H 1.099575 1.760341 0.000000 9 H 2.169772 2.480873 3.070786 0.000000 10 H 2.184724 2.567894 2.470054 1.769075 0.000000 11 H 2.813753 3.834032 2.679657 3.070132 2.482445 12 H 3.477863 4.328761 3.841435 2.467354 2.554853 13 H 2.806330 3.822469 2.665523 3.989558 4.064219 14 Br 4.287372 5.066877 4.642983 4.886754 5.743424 15 H 2.180627 2.493259 3.078854 2.700724 3.853471 16 H 2.194100 2.558787 2.482909 3.852649 4.338224 11 12 13 14 15 11 H 0.000000 12 H 1.777875 0.000000 13 H 2.400644 3.573492 0.000000 14 Br 4.390828 4.747051 2.495238 0.000000 15 H 3.982153 4.093947 3.063168 3.003177 0.000000 16 H 4.088305 4.889153 2.498273 3.063254 1.769589 16 16 H 0.000000 Stoichiometry C5H9BrO Framework group C1[X(C5H9BrO)] Deg. of freedom 42 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 0.679597 1.277716 -0.123525 2 6 0 0.018491 0.010677 0.395298 3 8 0 0.571210 -1.146024 -0.181149 4 6 0 1.950842 -1.290587 0.177381 5 6 0 2.780423 -0.112247 -0.336653 6 6 0 2.190316 1.210088 0.176615 7 1 0 2.701640 2.068262 -0.274982 8 1 0 2.349887 1.285360 1.261942 9 1 0 2.767696 -0.124223 -1.434025 10 1 0 3.824193 -0.227021 -0.018796 11 1 0 2.043868 -1.376739 1.273924 12 1 0 2.268667 -2.238780 -0.264643 13 1 0 0.054549 -0.050463 1.490007 14 35 0 -1.914961 -0.006755 -0.041440 15 1 0 0.507056 1.335400 -1.203989 16 1 0 0.218389 2.158954 0.335451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5183365 0.9215130 0.7995035 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 516.9978195876 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 138 RedAO= T EigKep= 7.52D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/152942/Gau-13805.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000600 -0.000266 -0.000209 Ang= -0.08 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=47419566. 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) = -2842.87686845 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 -0.000216957 -0.000171716 -0.000668708 2 6 0.002490348 -0.001192326 0.002091778 3 8 -0.002645764 0.000299083 -0.000535702 4 6 0.001625317 0.000930995 -0.000838671 5 6 -0.000262240 -0.000158661 0.000246099 6 6 0.000067269 0.000212487 -0.000475874 7 1 -0.000048778 -0.000146230 0.000108565 8 1 -0.000036078 0.000000500 0.000051992 9 1 0.000002310 0.000064345 0.000139676 10 1 -0.000006822 0.000102669 -0.000018970 11 1 -0.000115742 -0.000409299 -0.000020004 12 1 -0.000165103 -0.000250406 0.000026412 13 1 -0.001001358 0.000207559 0.000292689 14 35 -0.000072700 0.000320927 -0.000379872 15 1 0.000165399 -0.000112939 -0.000182365 16 1 0.000220898 0.000303011 0.000162955 ------------------------------------------------------------------- Cartesian Forces: Max 0.002645764 RMS 0.000743196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001818418 RMS 0.000322900 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -3.09D-04 DEPred=-2.66D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 1.3467D+00 3.0469D-01 Trust test= 1.16D+00 RLast= 1.02D-01 DXMaxT set to 8.01D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00518 0.00677 0.01339 0.02645 0.03048 Eigenvalues --- 0.04143 0.04746 0.04770 0.04979 0.05454 Eigenvalues --- 0.05596 0.05958 0.06429 0.07597 0.07846 Eigenvalues --- 0.07890 0.07998 0.09149 0.11250 0.11740 Eigenvalues --- 0.12257 0.12969 0.14879 0.17186 0.18326 Eigenvalues --- 0.20805 0.24311 0.28239 0.28313 0.28863 Eigenvalues --- 0.31844 0.33212 0.33695 0.33885 0.33949 Eigenvalues --- 0.34000 0.34068 0.34161 0.34210 0.34442 Eigenvalues --- 0.37627 0.42191 RFO step: Lambda=-5.44229139D-05 EMin= 5.17535163D-03 Quartic linear search produced a step of 0.19790. Iteration 1 RMS(Cart)= 0.00550962 RMS(Int)= 0.00003605 Iteration 2 RMS(Cart)= 0.00003229 RMS(Int)= 0.00001427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87315 0.00092 -0.00220 0.00400 0.00180 2.87494 R2 2.91345 0.00016 0.00179 -0.00121 0.00057 2.91401 R3 2.07052 0.00022 -0.00035 0.00096 0.00061 2.07113 R4 2.07005 -0.00026 -0.00019 -0.00074 -0.00093 2.06912 R5 2.65622 -0.00182 -0.00526 -0.00272 -0.00799 2.64823 R6 2.07304 0.00077 -0.00033 0.00237 0.00204 2.07509 R7 3.74589 -0.00036 0.00414 -0.00168 0.00246 3.74835 R8 2.70754 0.00088 0.00136 0.00193 0.00329 2.71084 R9 2.89129 -0.00031 0.00024 -0.00144 -0.00121 2.89008 R10 2.08597 -0.00029 -0.00014 -0.00090 -0.00104 2.08493 R11 2.06618 -0.00011 -0.00023 -0.00027 -0.00050 2.06568 R12 2.90320 -0.00001 0.00000 -0.00022 -0.00021 2.90299 R13 2.07400 -0.00009 0.00008 -0.00037 -0.00028 2.07371 R14 2.07325 0.00009 -0.00012 0.00038 0.00026 2.07350 R15 2.07169 -0.00010 -0.00001 -0.00038 -0.00039 2.07130 R16 2.07789 0.00003 -0.00004 0.00013 0.00009 2.07799 A1 1.89979 0.00040 0.00012 0.00204 0.00214 1.90193 A2 1.88799 0.00002 -0.00098 0.00264 0.00167 1.88966 A3 1.92235 -0.00018 0.00186 -0.00255 -0.00069 1.92166 A4 1.92687 -0.00025 -0.00074 -0.00109 -0.00183 1.92503 A5 1.94581 -0.00015 -0.00057 -0.00198 -0.00255 1.94326 A6 1.88023 0.00016 0.00032 0.00103 0.00134 1.88158 A7 1.95504 -0.00045 0.00288 -0.00071 0.00212 1.95716 A8 1.95269 -0.00009 0.00186 -0.00075 0.00104 1.95373 A9 1.93506 -0.00025 -0.00178 -0.00310 -0.00488 1.93019 A10 1.92885 0.00042 0.00155 0.00468 0.00616 1.93501 A11 1.86079 0.00059 0.00004 0.00193 0.00200 1.86279 A12 1.82496 -0.00018 -0.00508 -0.00202 -0.00711 1.81785 A13 1.93804 0.00066 0.00094 0.00574 0.00667 1.94471 A14 1.93941 -0.00005 -0.00102 0.00205 0.00100 1.94041 A15 1.91517 -0.00032 0.00014 -0.00384 -0.00369 1.91147 A16 1.84028 0.00001 0.00009 -0.00237 -0.00227 1.83801 A17 1.92640 0.00016 0.00094 -0.00020 0.00075 1.92715 A18 1.95461 0.00013 -0.00016 0.00226 0.00211 1.95671 A19 1.88538 0.00005 0.00000 0.00190 0.00189 1.88727 A20 1.92024 0.00005 0.00013 0.00039 0.00051 1.92076 A21 1.89783 -0.00006 0.00047 -0.00136 -0.00090 1.89693 A22 1.91552 -0.00004 -0.00033 0.00002 -0.00030 1.91522 A23 1.91664 -0.00006 0.00016 0.00078 0.00094 1.91758 A24 1.93765 0.00008 -0.00048 -0.00005 -0.00053 1.93712 A25 1.87504 0.00002 0.00008 0.00018 0.00026 1.87531 A26 1.92740 -0.00032 -0.00002 -0.00084 -0.00087 1.92653 A27 1.92037 -0.00004 0.00145 -0.00264 -0.00118 1.91920 A28 1.90853 0.00013 -0.00041 0.00058 0.00017 1.90870 A29 1.93585 0.00015 -0.00071 0.00092 0.00020 1.93605 A30 1.91022 0.00009 -0.00013 0.00079 0.00066 1.91088 A31 1.86014 -0.00001 -0.00018 0.00128 0.00109 1.86123 D1 -1.01531 0.00012 0.00281 0.00380 0.00660 -1.00871 D2 1.16169 0.00027 0.00836 0.00887 0.01723 1.17893 D3 -3.09163 -0.00016 0.00204 0.00391 0.00596 -3.08567 D4 1.07881 0.00006 0.00141 0.00520 0.00660 1.08542 D5 -3.02737 0.00021 0.00696 0.01027 0.01724 -3.01013 D6 -0.99751 -0.00023 0.00064 0.00532 0.00597 -0.99154 D7 3.12964 0.00016 0.00226 0.00655 0.00881 3.13845 D8 -0.97655 0.00031 0.00781 0.01162 0.01944 -0.95710 D9 1.05331 -0.00013 0.00149 0.00667 0.00817 1.06149 D10 0.90317 0.00007 -0.00295 0.00287 -0.00007 0.90310 D11 3.04595 0.00002 -0.00289 0.00169 -0.00119 3.04475 D12 -1.19979 0.00007 -0.00251 0.00205 -0.00045 -1.20024 D13 -1.16669 -0.00005 -0.00138 -0.00095 -0.00232 -1.16902 D14 0.97608 -0.00010 -0.00132 -0.00213 -0.00345 0.97263 D15 3.01353 -0.00005 -0.00094 -0.00177 -0.00271 3.01082 D16 3.02720 0.00002 -0.00091 -0.00023 -0.00114 3.02607 D17 -1.11321 -0.00003 -0.00085 -0.00141 -0.00226 -1.11547 D18 0.92424 0.00002 -0.00047 -0.00105 -0.00152 0.92272 D19 1.11121 -0.00041 -0.00129 -0.00980 -0.01109 1.10012 D20 -1.07894 -0.00028 -0.00692 -0.01186 -0.01881 -1.09775 D21 -3.05235 -0.00060 -0.00174 -0.01279 -0.01452 -3.06687 D22 -1.07765 -0.00002 0.00068 0.00761 0.00829 -1.06936 D23 1.05771 -0.00006 0.00128 0.00610 0.00738 1.06508 D24 3.08421 -0.00015 0.00139 0.00520 0.00659 3.09080 D25 0.96860 -0.00030 0.00032 -0.00398 -0.00365 0.96494 D26 -1.13111 -0.00022 -0.00024 -0.00432 -0.00456 -1.13567 D27 3.10563 -0.00019 -0.00042 -0.00377 -0.00418 3.10145 D28 -1.16024 0.00002 0.00019 -0.00036 -0.00016 -1.16040 D29 3.02324 0.00010 -0.00037 -0.00070 -0.00106 3.02217 D30 0.97679 0.00013 -0.00055 -0.00015 -0.00069 0.97610 D31 3.02166 -0.00024 -0.00034 -0.00414 -0.00449 3.01718 D32 0.92195 -0.00016 -0.00090 -0.00449 -0.00539 0.91657 D33 -1.12449 -0.00013 -0.00108 -0.00393 -0.00502 -1.12950 D34 -0.89369 -0.00006 0.00016 -0.00227 -0.00209 -0.89578 D35 -3.02740 0.00011 -0.00118 0.00103 -0.00014 -3.02754 D36 1.20826 -0.00003 -0.00044 -0.00157 -0.00200 1.20626 D37 1.19461 -0.00014 0.00091 -0.00321 -0.00230 1.19232 D38 -0.93910 0.00003 -0.00043 0.00008 -0.00034 -0.93944 D39 -2.98662 -0.00011 0.00031 -0.00252 -0.00221 -2.98883 D40 -3.01760 -0.00009 0.00081 -0.00252 -0.00170 -3.01930 D41 1.13188 0.00007 -0.00053 0.00077 0.00025 1.13213 D42 -0.91564 -0.00007 0.00021 -0.00182 -0.00162 -0.91726 Item Value Threshold Converged? Maximum Force 0.001818 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.027155 0.001800 NO RMS Displacement 0.005506 0.001200 NO Predicted change in Energy=-3.630469D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015676 0.021142 -0.014529 2 6 0 0.025355 0.045887 1.506594 3 8 0 1.326410 0.023724 2.026830 4 6 0 2.065505 1.190604 1.639587 5 6 0 2.205002 1.276849 0.119040 6 6 0 0.818544 1.227963 -0.540684 7 1 0 0.905936 1.172226 -1.631854 8 1 0 0.272278 2.155355 -0.315493 9 1 0 2.812628 0.431043 -0.226801 10 1 0 2.737261 2.197114 -0.152571 11 1 0 1.563945 2.091642 2.031807 12 1 0 3.034361 1.096838 2.136996 13 1 0 -0.541454 0.897021 1.906714 14 35 0 -0.908476 -1.544761 2.236140 15 1 0 0.477185 -0.916111 -0.345854 16 1 0 -1.014705 0.036145 -0.384616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521355 0.000000 3 O 2.425938 1.401385 0.000000 4 C 2.881934 2.343134 1.434513 0.000000 5 C 2.527408 2.862068 2.445794 1.529367 0.000000 6 C 1.542029 2.493551 2.881014 2.511949 1.536194 7 H 2.175614 3.448756 3.857696 3.470917 2.182693 8 H 2.170551 2.798361 3.337891 2.822897 2.167028 9 H 2.834788 3.304829 2.730129 2.149076 1.097362 10 H 3.487253 3.838625 3.385840 2.162441 1.097251 11 H 3.297211 2.613087 2.081522 1.103298 2.175665 12 H 3.859877 3.249003 2.020101 1.093110 2.189152 13 H 2.183743 1.098088 2.065428 2.637003 3.298950 14 Br 2.893376 1.983542 2.738370 4.084442 4.705034 15 H 1.095996 2.135685 2.689628 3.301967 2.830292 16 H 1.094931 2.158355 3.360959 3.862366 3.487052 6 7 8 9 10 6 C 0.000000 7 H 1.096083 0.000000 8 H 1.099623 1.760929 0.000000 9 H 2.170248 2.481733 3.071562 0.000000 10 H 2.184344 2.567571 2.470713 1.769236 0.000000 11 H 2.814119 3.834151 2.679977 3.068893 2.481794 12 H 3.478075 4.328985 3.842429 2.465762 2.557537 13 H 2.819374 3.833033 2.680255 4.002361 4.084222 14 Br 4.287348 5.063150 4.647136 4.880215 5.744473 15 H 2.179802 2.489733 3.078442 2.698758 3.851943 16 H 2.192166 2.556393 2.480354 3.850887 4.335998 11 12 13 14 15 11 H 0.000000 12 H 1.778432 0.000000 13 H 2.423938 3.588790 0.000000 14 Br 4.402050 4.746982 2.491090 0.000000 15 H 3.985084 4.093367 3.065801 2.996991 0.000000 16 H 4.088227 4.886567 2.493044 3.062501 1.770319 16 16 H 0.000000 Stoichiometry C5H9BrO Framework group C1[X(C5H9BrO)] Deg. of freedom 42 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 0.677465 1.276032 -0.117774 2 6 0 0.018095 0.006813 0.400722 3 8 0 0.571434 -1.147013 -0.170575 4 6 0 1.956506 -1.289950 0.174351 5 6 0 2.779408 -0.109213 -0.343000 6 6 0 2.189913 1.211131 0.175728 7 1 0 2.696335 2.070924 -0.277802 8 1 0 2.354252 1.285095 1.260483 9 1 0 2.759787 -0.120875 -1.440125 10 1 0 3.825453 -0.221853 -0.031453 11 1 0 2.056450 -1.378269 1.269558 12 1 0 2.269181 -2.236932 -0.273253 13 1 0 0.041979 -0.049509 1.497105 14 35 0 -1.914976 -0.006692 -0.043681 15 1 0 0.502109 1.337723 -1.197890 16 1 0 0.218814 2.155135 0.346652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5172025 0.9211578 0.7993276 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 516.9595198565 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 138 RedAO= T EigKep= 7.52D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/152942/Gau-13805.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000317 -0.000102 -0.000277 Ang= -0.05 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=47419566. 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) = -2842.87691184 A.U. after 10 cycles NFock= 10 Conv=0.50D-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 0.000128515 0.000305337 -0.000698599 2 6 0.000210081 -0.000805783 0.000919629 3 8 -0.000412393 0.000118888 0.000136167 4 6 0.000328607 0.000378665 -0.000418961 5 6 -0.000097138 -0.000034188 0.000168849 6 6 -0.000006856 -0.000074804 -0.000020585 7 1 -0.000022837 -0.000029937 -0.000002684 8 1 0.000054332 0.000004721 0.000012515 9 1 -0.000002154 0.000006855 -0.000064628 10 1 0.000038994 0.000000749 0.000051817 11 1 -0.000004537 -0.000035282 0.000010291 12 1 -0.000063092 -0.000116839 -0.000018653 13 1 -0.000123237 0.000171754 -0.000104050 14 35 0.000050336 0.000074708 -0.000126174 15 1 -0.000007996 0.000009303 0.000057641 16 1 -0.000070624 0.000025852 0.000097426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919629 RMS 0.000247582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529472 RMS 0.000101826 Search for a local minimum. Step number 7 out of a maximum of 99 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 3 4 5 6 7 DE= -4.34D-05 DEPred=-3.63D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.13D-02 DXNew= 1.3467D+00 1.5383D-01 Trust test= 1.20D+00 RLast= 5.13D-02 DXMaxT set to 8.01D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00520 0.00652 0.01155 0.02628 0.02960 Eigenvalues --- 0.04155 0.04753 0.04920 0.04980 0.05595 Eigenvalues --- 0.05650 0.06127 0.06363 0.07780 0.07877 Eigenvalues --- 0.07946 0.08025 0.09122 0.11211 0.11714 Eigenvalues --- 0.12305 0.12788 0.14782 0.16880 0.18381 Eigenvalues --- 0.20505 0.24442 0.28076 0.28295 0.29008 Eigenvalues --- 0.31245 0.32881 0.33243 0.33697 0.33952 Eigenvalues --- 0.34000 0.34112 0.34152 0.34239 0.34455 Eigenvalues --- 0.37578 0.42351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.57693176D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25371 -0.25371 Iteration 1 RMS(Cart)= 0.00310718 RMS(Int)= 0.00000781 Iteration 2 RMS(Cart)= 0.00000845 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87494 0.00053 0.00046 0.00189 0.00235 2.87729 R2 2.91401 -0.00005 0.00014 -0.00043 -0.00029 2.91372 R3 2.07113 -0.00003 0.00015 -0.00021 -0.00006 2.07107 R4 2.06912 0.00003 -0.00024 0.00029 0.00005 2.06917 R5 2.64823 -0.00023 -0.00203 0.00075 -0.00129 2.64695 R6 2.07509 0.00016 0.00052 0.00017 0.00069 2.07578 R7 3.74835 -0.00013 0.00062 -0.00194 -0.00132 3.74703 R8 2.71084 0.00032 0.00084 0.00046 0.00129 2.71213 R9 2.89008 -0.00014 -0.00031 -0.00064 -0.00095 2.88914 R10 2.08493 -0.00002 -0.00026 0.00011 -0.00016 2.08478 R11 2.06568 -0.00006 -0.00013 -0.00011 -0.00024 2.06544 R12 2.90299 -0.00001 -0.00005 -0.00042 -0.00047 2.90251 R13 2.07371 0.00001 -0.00007 0.00010 0.00003 2.07375 R14 2.07350 0.00001 0.00007 -0.00003 0.00004 2.07354 R15 2.07130 0.00000 -0.00010 0.00007 -0.00003 2.07127 R16 2.07799 -0.00002 0.00002 -0.00009 -0.00007 2.07792 A1 1.90193 0.00013 0.00054 0.00122 0.00175 1.90368 A2 1.88966 -0.00005 0.00042 -0.00109 -0.00067 1.88900 A3 1.92166 -0.00012 -0.00017 -0.00119 -0.00136 1.92030 A4 1.92503 -0.00005 -0.00046 0.00007 -0.00039 1.92464 A5 1.94326 0.00004 -0.00065 0.00084 0.00020 1.94345 A6 1.88158 0.00005 0.00034 0.00007 0.00041 1.88199 A7 1.95716 -0.00013 0.00054 0.00068 0.00120 1.95836 A8 1.95373 -0.00023 0.00026 -0.00231 -0.00205 1.95168 A9 1.93019 0.00001 -0.00124 0.00018 -0.00105 1.92913 A10 1.93501 0.00013 0.00156 -0.00047 0.00110 1.93611 A11 1.86279 0.00017 0.00051 0.00031 0.00083 1.86362 A12 1.81785 0.00009 -0.00180 0.00180 -0.00001 1.81784 A13 1.94471 0.00011 0.00169 0.00108 0.00276 1.94747 A14 1.94041 0.00007 0.00025 0.00059 0.00084 1.94125 A15 1.91147 -0.00003 -0.00094 0.00061 -0.00033 1.91115 A16 1.83801 -0.00009 -0.00058 -0.00116 -0.00174 1.83627 A17 1.92715 0.00000 0.00019 0.00018 0.00037 1.92752 A18 1.95671 0.00002 0.00053 -0.00038 0.00016 1.95687 A19 1.88727 0.00003 0.00048 0.00012 0.00059 1.88786 A20 1.92076 0.00002 0.00013 -0.00049 -0.00036 1.92039 A21 1.89693 0.00006 -0.00023 0.00108 0.00085 1.89777 A22 1.91522 -0.00008 -0.00008 -0.00070 -0.00078 1.91444 A23 1.91758 -0.00006 0.00024 -0.00026 -0.00002 1.91756 A24 1.93712 0.00006 -0.00013 0.00056 0.00042 1.93754 A25 1.87531 -0.00001 0.00007 -0.00016 -0.00010 1.87521 A26 1.92653 -0.00004 -0.00022 -0.00019 -0.00041 1.92612 A27 1.91920 -0.00003 -0.00030 -0.00016 -0.00045 1.91874 A28 1.90870 0.00006 0.00004 0.00060 0.00064 1.90934 A29 1.93605 0.00004 0.00005 0.00021 0.00026 1.93631 A30 1.91088 -0.00003 0.00017 -0.00049 -0.00032 1.91056 A31 1.86123 0.00000 0.00028 0.00005 0.00033 1.86155 D1 -1.00871 0.00014 0.00167 0.00401 0.00568 -1.00303 D2 1.17893 0.00003 0.00437 0.00211 0.00648 1.18540 D3 -3.08567 0.00001 0.00151 0.00304 0.00456 -3.08111 D4 1.08542 0.00012 0.00167 0.00416 0.00583 1.09125 D5 -3.01013 0.00001 0.00437 0.00226 0.00663 -3.00351 D6 -0.99154 -0.00001 0.00151 0.00319 0.00471 -0.98683 D7 3.13845 0.00008 0.00223 0.00293 0.00517 -3.13957 D8 -0.95710 -0.00003 0.00493 0.00103 0.00596 -0.95114 D9 1.06149 -0.00005 0.00207 0.00197 0.00405 1.06553 D10 0.90310 0.00000 -0.00002 -0.00026 -0.00028 0.90283 D11 3.04475 0.00000 -0.00030 -0.00023 -0.00053 3.04422 D12 -1.20024 0.00002 -0.00011 0.00009 -0.00003 -1.20027 D13 -1.16902 0.00001 -0.00059 0.00029 -0.00030 -1.16932 D14 0.97263 0.00002 -0.00087 0.00032 -0.00055 0.97208 D15 3.01082 0.00004 -0.00069 0.00063 -0.00005 3.01077 D16 3.02607 -0.00004 -0.00029 -0.00039 -0.00068 3.02538 D17 -1.11547 -0.00003 -0.00057 -0.00036 -0.00094 -1.11641 D18 0.92272 -0.00001 -0.00039 -0.00005 -0.00043 0.92229 D19 1.10012 -0.00028 -0.00281 -0.00509 -0.00790 1.09222 D20 -1.09775 0.00002 -0.00477 -0.00219 -0.00696 -1.10471 D21 -3.06687 -0.00023 -0.00368 -0.00425 -0.00793 -3.07480 D22 -1.06936 0.00002 0.00210 0.00130 0.00341 -1.06595 D23 1.06508 0.00005 0.00187 0.00234 0.00421 1.06930 D24 3.09080 0.00001 0.00167 0.00215 0.00383 3.09463 D25 0.96494 -0.00001 -0.00093 0.00195 0.00102 0.96596 D26 -1.13567 0.00001 -0.00116 0.00189 0.00073 -1.13494 D27 3.10145 0.00003 -0.00106 0.00186 0.00080 3.10225 D28 -1.16040 -0.00001 -0.00004 0.00065 0.00061 -1.15979 D29 3.02217 0.00001 -0.00027 0.00059 0.00032 3.02250 D30 0.97610 0.00002 -0.00018 0.00056 0.00039 0.97649 D31 3.01718 -0.00006 -0.00114 0.00063 -0.00051 3.01667 D32 0.91657 -0.00004 -0.00137 0.00057 -0.00080 0.91577 D33 -1.12950 -0.00003 -0.00127 0.00054 -0.00073 -1.13023 D34 -0.89578 -0.00006 -0.00053 -0.00218 -0.00270 -0.89849 D35 -3.02754 -0.00002 -0.00004 -0.00199 -0.00202 -3.02956 D36 1.20626 -0.00003 -0.00051 -0.00187 -0.00238 1.20388 D37 1.19232 -0.00001 -0.00058 -0.00131 -0.00189 1.19042 D38 -0.93944 0.00003 -0.00009 -0.00113 -0.00121 -0.94065 D39 -2.98883 0.00002 -0.00056 -0.00101 -0.00157 -2.99040 D40 -3.01930 -0.00002 -0.00043 -0.00133 -0.00176 -3.02106 D41 1.13213 0.00002 0.00006 -0.00114 -0.00108 1.13105 D42 -0.91726 0.00001 -0.00041 -0.00103 -0.00144 -0.91870 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.011310 0.001800 NO RMS Displacement 0.003107 0.001200 NO Predicted change in Energy=-5.268269D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015371 0.022589 -0.014169 2 6 0 0.024687 0.044804 1.508239 3 8 0 1.324485 0.027778 2.029976 4 6 0 2.065615 1.192927 1.638898 5 6 0 2.205566 1.275454 0.118691 6 6 0 0.819105 1.228526 -0.540583 7 1 0 0.905869 1.172215 -1.631760 8 1 0 0.274525 2.156805 -0.315147 9 1 0 2.811330 0.427832 -0.226023 10 1 0 2.740035 2.194133 -0.154033 11 1 0 1.565723 2.095570 2.029320 12 1 0 3.033915 1.097347 2.136766 13 1 0 -0.547439 0.893131 1.907754 14 35 0 -0.903806 -1.550416 2.232704 15 1 0 0.475903 -0.914847 -0.346231 16 1 0 -1.015434 0.038834 -0.383098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522599 0.000000 3 O 2.427413 1.400705 0.000000 4 C 2.881983 2.345346 1.435197 0.000000 5 C 2.526713 2.863840 2.446633 1.528865 0.000000 6 C 1.541877 2.495990 2.881836 2.511014 1.535942 7 H 2.175139 3.450672 3.859183 3.470252 2.182648 8 H 2.170858 2.801375 3.336881 2.820525 2.166545 9 H 2.833106 3.304505 2.731352 2.149277 1.097379 10 H 3.486970 3.841338 3.386263 2.161448 1.097272 11 H 3.297983 2.617625 2.081817 1.103216 2.175429 12 H 3.859175 3.249361 2.019290 1.092983 2.188723 13 H 2.183664 1.098453 2.065884 2.643902 3.305444 14 Br 2.892693 1.982845 2.738079 4.086074 4.703487 15 H 1.095965 2.136255 2.693509 3.303125 2.829365 16 H 1.094957 2.158482 3.361290 3.861769 3.486526 6 7 8 9 10 6 C 0.000000 7 H 1.096069 0.000000 8 H 1.099587 1.761103 0.000000 9 H 2.170027 2.482133 3.071265 0.000000 10 H 2.184443 2.567521 2.471051 1.769204 0.000000 11 H 2.813113 3.832950 2.677213 3.069113 2.481079 12 H 3.477181 4.328507 3.840386 2.465880 2.556768 13 H 2.823878 3.836425 2.685850 4.006350 4.092806 14 Br 4.287430 5.061791 4.650107 4.874530 5.744192 15 H 2.179359 2.488631 3.078403 2.696564 3.850843 16 H 2.192191 2.556387 2.480808 3.849690 4.336050 11 12 13 14 15 11 H 0.000000 12 H 1.778646 0.000000 13 H 2.434357 3.594475 0.000000 14 Br 4.408305 4.746104 2.490685 0.000000 15 H 3.986673 4.093608 3.065365 2.993067 0.000000 16 H 4.088067 4.885426 2.489346 3.062776 1.770579 16 16 H 0.000000 Stoichiometry C5H9BrO Framework group C1[X(C5H9BrO)] Deg. of freedom 42 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 0.677147 1.276090 -0.113974 2 6 0 0.016713 0.005551 0.403584 3 8 0 0.571039 -1.148473 -0.164680 4 6 0 1.958697 -1.289216 0.173533 5 6 0 2.777953 -0.108229 -0.347539 6 6 0 2.190288 1.211095 0.175100 7 1 0 2.694807 2.071754 -0.278876 8 1 0 2.358359 1.283052 1.259381 9 1 0 2.753233 -0.118837 -1.444588 10 1 0 3.825492 -0.221096 -0.041062 11 1 0 2.063802 -1.377893 1.268144 12 1 0 2.268944 -2.235752 -0.276386 13 1 0 0.038060 -0.048057 1.500520 14 35 0 -1.914692 -0.006595 -0.044974 15 1 0 0.499148 1.339765 -1.193511 16 1 0 0.219278 2.153927 0.353668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147909 0.9212061 0.7993909 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 516.9556427059 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 138 RedAO= T EigKep= 7.52D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/152942/Gau-13805.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000127 -0.000087 -0.000065 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=47419566. 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) = -2842.87691793 A.U. after 8 cycles NFock= 8 Conv=0.42D-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 0.000162140 0.000166269 -0.000210354 2 6 -0.000114362 -0.000061870 0.000136161 3 8 -0.000016831 0.000044415 0.000129650 4 6 0.000042513 -0.000030055 -0.000120248 5 6 -0.000042804 0.000005936 0.000059332 6 6 -0.000075023 -0.000093177 0.000032290 7 1 -0.000025531 0.000004121 -0.000010699 8 1 0.000004454 0.000013689 -0.000005658 9 1 0.000006603 0.000001435 -0.000010904 10 1 0.000016221 -0.000002131 0.000008665 11 1 -0.000007933 -0.000007801 -0.000006851 12 1 0.000007727 -0.000008269 0.000010886 13 1 0.000062853 0.000037921 -0.000043873 14 35 0.000025111 -0.000038786 -0.000008117 15 1 -0.000014422 -0.000004242 -0.000017493 16 1 -0.000030716 -0.000027454 0.000057211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210354 RMS 0.000065760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124565 RMS 0.000028397 Search for a local minimum. Step number 8 out of a maximum of 99 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 3 4 5 6 7 8 DE= -6.09D-06 DEPred=-5.27D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 1.3467D+00 7.1654D-02 Trust test= 1.16D+00 RLast= 2.39D-02 DXMaxT set to 8.01D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00520 0.00651 0.01097 0.02627 0.02894 Eigenvalues --- 0.04155 0.04746 0.04881 0.04999 0.05504 Eigenvalues --- 0.05603 0.06116 0.06155 0.07723 0.07874 Eigenvalues --- 0.07931 0.08028 0.09313 0.11144 0.11722 Eigenvalues --- 0.12299 0.12435 0.14782 0.17334 0.18578 Eigenvalues --- 0.21157 0.24559 0.27898 0.28563 0.28893 Eigenvalues --- 0.30763 0.33111 0.33309 0.33703 0.33955 Eigenvalues --- 0.34001 0.34110 0.34150 0.34264 0.34472 Eigenvalues --- 0.37431 0.42157 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.15847441D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24176 -0.28209 0.04033 Iteration 1 RMS(Cart)= 0.00069481 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87729 0.00012 0.00050 0.00021 0.00070 2.87800 R2 2.91372 -0.00012 -0.00009 -0.00051 -0.00060 2.91312 R3 2.07107 0.00000 -0.00004 0.00005 0.00001 2.07109 R4 2.06917 0.00001 0.00005 -0.00003 0.00002 2.06919 R5 2.64695 0.00001 0.00001 0.00001 0.00002 2.64697 R6 2.07578 -0.00002 0.00008 -0.00008 0.00000 2.07578 R7 3.74703 0.00002 -0.00042 0.00001 -0.00041 3.74662 R8 2.71213 0.00000 0.00018 -0.00002 0.00016 2.71229 R9 2.88914 -0.00003 -0.00018 -0.00003 -0.00021 2.88893 R10 2.08478 0.00000 0.00000 -0.00003 -0.00003 2.08475 R11 2.06544 0.00001 -0.00004 0.00007 0.00003 2.06547 R12 2.90251 0.00003 -0.00011 0.00008 -0.00003 2.90248 R13 2.07375 0.00001 0.00002 0.00000 0.00002 2.07377 R14 2.07354 0.00000 0.00000 0.00002 0.00001 2.07356 R15 2.07127 0.00001 0.00001 0.00002 0.00003 2.07130 R16 2.07792 0.00001 -0.00002 0.00004 0.00002 2.07794 A1 1.90368 0.00002 0.00034 0.00004 0.00038 1.90406 A2 1.88900 0.00001 -0.00023 0.00041 0.00018 1.88918 A3 1.92030 -0.00005 -0.00030 -0.00058 -0.00088 1.91943 A4 1.92464 0.00000 -0.00002 0.00005 0.00003 1.92467 A5 1.94345 0.00003 0.00015 0.00021 0.00036 1.94381 A6 1.88199 0.00000 0.00004 -0.00014 -0.00009 1.88189 A7 1.95836 0.00001 0.00020 0.00013 0.00034 1.95870 A8 1.95168 -0.00006 -0.00054 -0.00005 -0.00058 1.95110 A9 1.92913 0.00001 -0.00006 -0.00005 -0.00011 1.92902 A10 1.93611 0.00001 0.00002 -0.00031 -0.00029 1.93582 A11 1.86362 -0.00002 0.00012 -0.00022 -0.00010 1.86352 A12 1.81784 0.00006 0.00028 0.00052 0.00080 1.81864 A13 1.94747 -0.00003 0.00040 -0.00001 0.00039 1.94786 A14 1.94125 0.00004 0.00016 0.00039 0.00055 1.94180 A15 1.91115 -0.00001 0.00007 -0.00039 -0.00032 1.91083 A16 1.83627 -0.00003 -0.00033 0.00017 -0.00016 1.83611 A17 1.92752 -0.00003 0.00006 -0.00034 -0.00028 1.92723 A18 1.95687 0.00002 -0.00005 0.00022 0.00018 1.95705 A19 1.88786 0.00001 0.00007 -0.00005 0.00002 1.88788 A20 1.92039 0.00001 -0.00011 0.00011 0.00000 1.92040 A21 1.89777 0.00001 0.00024 -0.00010 0.00015 1.89792 A22 1.91444 -0.00002 -0.00018 -0.00006 -0.00023 1.91421 A23 1.91756 0.00000 -0.00004 0.00010 0.00006 1.91762 A24 1.93754 0.00000 0.00012 0.00001 0.00014 1.93768 A25 1.87521 0.00000 -0.00003 -0.00008 -0.00011 1.87510 A26 1.92612 -0.00001 -0.00006 -0.00040 -0.00047 1.92565 A27 1.91874 -0.00001 -0.00006 0.00003 -0.00003 1.91871 A28 1.90934 0.00002 0.00015 0.00012 0.00027 1.90961 A29 1.93631 0.00003 0.00005 0.00022 0.00028 1.93659 A30 1.91056 -0.00001 -0.00010 0.00013 0.00002 1.91058 A31 1.86155 -0.00001 0.00003 -0.00009 -0.00005 1.86150 D1 -1.00303 0.00000 0.00111 -0.00047 0.00064 -1.00239 D2 1.18540 -0.00003 0.00087 -0.00081 0.00006 1.18546 D3 -3.08111 0.00001 0.00086 -0.00024 0.00062 -3.08049 D4 1.09125 0.00001 0.00114 -0.00014 0.00100 1.09225 D5 -3.00351 -0.00002 0.00091 -0.00048 0.00042 -3.00308 D6 -0.98683 0.00002 0.00090 0.00009 0.00099 -0.98585 D7 -3.13957 -0.00002 0.00089 -0.00039 0.00051 -3.13906 D8 -0.95114 -0.00005 0.00066 -0.00073 -0.00008 -0.95121 D9 1.06553 0.00000 0.00065 -0.00016 0.00049 1.06603 D10 0.90283 0.00000 -0.00006 0.00074 0.00068 0.90350 D11 3.04422 0.00002 -0.00008 0.00077 0.00069 3.04491 D12 -1.20027 0.00002 0.00001 0.00076 0.00077 -1.19950 D13 -1.16932 -0.00002 0.00002 0.00018 0.00021 -1.16911 D14 0.97208 0.00000 0.00000 0.00022 0.00022 0.97230 D15 3.01077 -0.00001 0.00010 0.00020 0.00030 3.01107 D16 3.02538 -0.00003 -0.00012 0.00018 0.00007 3.02545 D17 -1.11641 -0.00001 -0.00014 0.00022 0.00008 -1.11632 D18 0.92229 -0.00002 -0.00004 0.00020 0.00016 0.92245 D19 1.09222 -0.00007 -0.00146 -0.00074 -0.00220 1.09002 D20 -1.10471 -0.00001 -0.00092 -0.00053 -0.00146 -1.10617 D21 -3.07480 -0.00007 -0.00133 -0.00087 -0.00220 -3.07701 D22 -1.06595 0.00004 0.00049 0.00102 0.00151 -1.06444 D23 1.06930 0.00002 0.00072 0.00058 0.00130 1.07060 D24 3.09463 0.00001 0.00066 0.00043 0.00109 3.09572 D25 0.96596 0.00000 0.00039 -0.00029 0.00011 0.96607 D26 -1.13494 -0.00001 0.00036 -0.00042 -0.00005 -1.13499 D27 3.10225 0.00001 0.00036 -0.00023 0.00013 3.10237 D28 -1.15979 0.00001 0.00015 0.00018 0.00033 -1.15946 D29 3.02250 0.00000 0.00012 0.00005 0.00017 3.02267 D30 0.97649 0.00001 0.00012 0.00023 0.00035 0.97684 D31 3.01667 0.00001 0.00006 0.00032 0.00038 3.01705 D32 0.91577 0.00000 0.00003 0.00020 0.00022 0.91599 D33 -1.13023 0.00001 0.00003 0.00038 0.00040 -1.12983 D34 -0.89849 -0.00001 -0.00057 -0.00039 -0.00096 -0.89945 D35 -3.02956 -0.00001 -0.00048 -0.00030 -0.00079 -3.03035 D36 1.20388 -0.00001 -0.00049 -0.00041 -0.00090 1.20298 D37 1.19042 0.00000 -0.00037 -0.00038 -0.00074 1.18968 D38 -0.94065 0.00000 -0.00028 -0.00029 -0.00057 -0.94122 D39 -2.99040 0.00001 -0.00029 -0.00039 -0.00068 -2.99108 D40 -3.02106 0.00000 -0.00036 -0.00040 -0.00076 -3.02182 D41 1.13105 0.00000 -0.00027 -0.00032 -0.00059 1.13046 D42 -0.91870 0.00000 -0.00028 -0.00042 -0.00070 -0.91940 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.002270 0.001800 NO RMS Displacement 0.000695 0.001200 YES Predicted change in Energy=-4.156398D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015683 0.022868 -0.014263 2 6 0 0.024424 0.044703 1.508526 3 8 0 1.323881 0.028745 2.031177 4 6 0 2.065645 1.193153 1.638782 5 6 0 2.205529 1.274962 0.118642 6 6 0 0.819002 1.228748 -0.540508 7 1 0 0.905337 1.172737 -1.631751 8 1 0 0.274716 2.157110 -0.314648 9 1 0 2.810799 0.426907 -0.225912 10 1 0 2.740667 2.193211 -0.154248 11 1 0 1.566100 2.096254 2.028545 12 1 0 3.033864 1.097470 2.136818 13 1 0 -0.548276 0.892925 1.907446 14 35 0 -0.902832 -1.551438 2.231951 15 1 0 0.476236 -0.914476 -0.346578 16 1 0 -1.015324 0.038803 -0.382674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522970 0.000000 3 O 2.428012 1.400717 0.000000 4 C 2.881747 2.345738 1.435282 0.000000 5 C 2.526030 2.864007 2.447070 1.528754 0.000000 6 C 1.541558 2.496369 2.882443 2.510914 1.535927 7 H 2.174845 3.451059 3.860174 3.470320 2.182848 8 H 2.170788 2.801584 3.336702 2.820023 2.166556 9 H 2.832087 3.304276 2.732016 2.149296 1.097391 10 H 3.486477 3.841729 3.386485 2.161187 1.097280 11 H 3.297846 2.618406 2.081651 1.103201 2.175114 12 H 3.858929 3.249584 2.019251 1.092998 2.188762 13 H 2.183578 1.098455 2.065693 2.644787 3.305936 14 Br 2.892678 1.982628 2.737798 4.086133 4.702821 15 H 1.095972 2.136718 2.694789 3.303025 2.828520 16 H 1.094969 2.158182 3.361348 3.861500 3.486159 6 7 8 9 10 6 C 0.000000 7 H 1.096086 0.000000 8 H 1.099598 1.761089 0.000000 9 H 2.170064 2.482626 3.071351 0.000000 10 H 2.184533 2.567649 2.471426 1.769148 0.000000 11 H 2.812606 3.832396 2.676178 3.068970 2.480644 12 H 3.477200 4.328788 3.839977 2.466152 2.556481 13 H 2.823952 3.836301 2.685737 4.006467 4.093711 14 Br 4.287269 5.061502 4.650281 4.872987 5.743816 15 H 2.179107 2.488424 3.078355 2.695192 3.849982 16 H 2.192176 2.556353 2.481140 3.848951 4.336027 11 12 13 14 15 11 H 0.000000 12 H 1.778658 0.000000 13 H 2.435827 3.595299 0.000000 14 Br 4.409383 4.745876 2.491169 0.000000 15 H 3.986666 4.093488 3.065444 2.992718 0.000000 16 H 4.087889 4.885135 2.488435 3.062317 1.770535 16 16 H 0.000000 Stoichiometry C5H9BrO Framework group C1[X(C5H9BrO)] Deg. of freedom 42 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 0.677390 1.276033 -0.113476 2 6 0 0.016435 0.005392 0.404259 3 8 0 0.570637 -1.149122 -0.163160 4 6 0 1.958933 -1.289116 0.173097 5 6 0 2.777403 -0.107986 -0.348560 6 6 0 2.190284 1.211116 0.175207 7 1 0 2.694553 2.072159 -0.278359 8 1 0 2.358846 1.282341 1.259471 9 1 0 2.751575 -0.118213 -1.445599 10 1 0 3.825277 -0.221098 -0.043294 11 1 0 2.065299 -1.377677 1.267582 12 1 0 2.268830 -2.235644 -0.277117 13 1 0 0.038082 -0.047619 1.501221 14 35 0 -1.914528 -0.006500 -0.045241 15 1 0 0.499130 1.340115 -1.192953 16 1 0 0.219131 2.153460 0.354582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5137396 0.9213276 0.7994742 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 516.9650192192 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 138 RedAO= T EigKep= 7.52D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/152942/Gau-13805.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000020 0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=47419566. 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) = -2842.87691843 A.U. after 7 cycles NFock= 7 Conv=0.58D-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 0.000022571 0.000044652 -0.000014076 2 6 -0.000008058 0.000045780 -0.000038597 3 8 0.000052552 -0.000000808 0.000045054 4 6 -0.000042927 -0.000031808 -0.000016558 5 6 0.000005184 0.000007433 0.000006249 6 6 -0.000025582 -0.000040278 0.000019535 7 1 -0.000001748 0.000008925 0.000000446 8 1 0.000004597 0.000007502 -0.000000862 9 1 -0.000003795 -0.000001590 -0.000013679 10 1 0.000007976 -0.000001207 0.000006729 11 1 0.000004392 0.000015689 0.000003749 12 1 0.000001297 -0.000004621 -0.000006771 13 1 0.000009540 -0.000000216 -0.000009780 14 35 -0.000000497 -0.000026555 0.000008085 15 1 -0.000008443 -0.000002443 -0.000001497 16 1 -0.000017058 -0.000020457 0.000011972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052552 RMS 0.000020293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032167 RMS 0.000009823 Search for a local minimum. Step number 9 out of a maximum of 99 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 3 4 5 6 7 8 9 DE= -4.99D-07 DEPred=-4.16D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 5.70D-03 DXMaxT set to 8.01D-01 ITU= 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00511 0.00650 0.01059 0.02619 0.02800 Eigenvalues --- 0.04180 0.04636 0.04821 0.05012 0.05477 Eigenvalues --- 0.05634 0.06107 0.06249 0.07650 0.07873 Eigenvalues --- 0.07971 0.08045 0.09117 0.11310 0.11768 Eigenvalues --- 0.12176 0.12404 0.14800 0.17209 0.18495 Eigenvalues --- 0.20783 0.24438 0.27790 0.28174 0.28720 Eigenvalues --- 0.31608 0.32887 0.33292 0.33699 0.33950 Eigenvalues --- 0.34000 0.34100 0.34157 0.34286 0.34521 Eigenvalues --- 0.37484 0.42521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-2.12144884D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12571 -0.11089 -0.03095 0.01612 Iteration 1 RMS(Cart)= 0.00016662 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87800 -0.00001 0.00009 -0.00007 0.00003 2.87802 R2 2.91312 -0.00003 -0.00009 -0.00006 -0.00015 2.91298 R3 2.07109 0.00000 -0.00001 0.00001 0.00000 2.07109 R4 2.06919 0.00001 0.00002 0.00001 0.00003 2.06923 R5 2.64697 0.00002 0.00011 -0.00003 0.00008 2.64705 R6 2.07578 -0.00001 -0.00002 0.00001 -0.00001 2.07576 R7 3.74662 0.00002 -0.00011 0.00018 0.00007 3.74670 R8 2.71229 -0.00003 -0.00001 -0.00005 -0.00006 2.71223 R9 2.88893 0.00000 -0.00002 -0.00001 -0.00003 2.88889 R10 2.08475 0.00001 0.00001 0.00003 0.00004 2.08479 R11 2.06547 0.00000 0.00001 -0.00001 -0.00001 2.06546 R12 2.90248 0.00001 -0.00001 0.00001 0.00000 2.90248 R13 2.07377 0.00000 0.00001 0.00000 0.00001 2.07378 R14 2.07356 0.00000 0.00000 0.00001 0.00000 2.07356 R15 2.07130 0.00000 0.00001 -0.00001 0.00000 2.07130 R16 2.07794 0.00000 0.00000 0.00001 0.00001 2.07795 A1 1.90406 -0.00001 0.00004 -0.00004 0.00000 1.90405 A2 1.88918 0.00000 -0.00001 0.00002 0.00000 1.88918 A3 1.91943 -0.00001 -0.00012 -0.00006 -0.00018 1.91925 A4 1.92467 0.00001 0.00003 0.00000 0.00002 1.92470 A5 1.94381 0.00002 0.00009 0.00016 0.00025 1.94406 A6 1.88189 -0.00001 -0.00003 -0.00007 -0.00010 1.88179 A7 1.95870 0.00002 0.00003 0.00014 0.00016 1.95886 A8 1.95110 -0.00001 -0.00012 -0.00002 -0.00014 1.95096 A9 1.92902 -0.00001 0.00005 -0.00012 -0.00007 1.92895 A10 1.93582 0.00000 -0.00012 0.00012 0.00000 1.93581 A11 1.86352 -0.00002 -0.00003 -0.00007 -0.00011 1.86341 A12 1.81864 0.00001 0.00022 -0.00007 0.00015 1.81879 A13 1.94786 -0.00002 -0.00002 -0.00007 -0.00008 1.94778 A14 1.94180 0.00001 0.00007 0.00007 0.00014 1.94194 A15 1.91083 0.00001 0.00001 0.00007 0.00008 1.91091 A16 1.83611 -0.00001 -0.00001 -0.00008 -0.00009 1.83602 A17 1.92723 -0.00001 -0.00004 0.00001 -0.00003 1.92720 A18 1.95705 0.00000 -0.00001 -0.00006 -0.00007 1.95698 A19 1.88788 0.00000 -0.00002 -0.00001 -0.00003 1.88785 A20 1.92040 -0.00001 -0.00001 -0.00002 -0.00004 1.92036 A21 1.89792 0.00001 0.00005 0.00005 0.00010 1.89802 A22 1.91421 -0.00001 -0.00004 -0.00006 -0.00009 1.91412 A23 1.91762 0.00000 -0.00001 -0.00006 -0.00007 1.91755 A24 1.93768 0.00001 0.00003 0.00009 0.00012 1.93780 A25 1.87510 0.00000 -0.00002 -0.00001 -0.00002 1.87508 A26 1.92565 0.00000 -0.00005 -0.00005 -0.00010 1.92555 A27 1.91871 0.00000 0.00001 0.00007 0.00007 1.91878 A28 1.90961 0.00000 0.00004 0.00007 0.00011 1.90972 A29 1.93659 0.00000 0.00004 -0.00003 0.00000 1.93659 A30 1.91058 -0.00001 -0.00001 -0.00002 -0.00004 1.91055 A31 1.86150 0.00000 -0.00002 -0.00002 -0.00004 1.86146 D1 -1.00239 -0.00001 0.00006 -0.00004 0.00002 -1.00237 D2 1.18546 0.00000 -0.00017 0.00021 0.00003 1.18549 D3 -3.08049 0.00001 0.00005 0.00004 0.00009 -3.08040 D4 1.09225 0.00000 0.00011 -0.00006 0.00005 1.09230 D5 -3.00308 0.00000 -0.00013 0.00019 0.00006 -3.00302 D6 -0.98585 0.00001 0.00010 0.00002 0.00012 -0.98573 D7 -3.13906 -0.00002 0.00000 -0.00017 -0.00017 -3.13924 D8 -0.95121 -0.00001 -0.00023 0.00008 -0.00016 -0.95137 D9 1.06603 0.00000 -0.00001 -0.00009 -0.00010 1.06592 D10 0.90350 0.00000 0.00008 0.00008 0.00016 0.90367 D11 3.04491 0.00000 0.00010 0.00005 0.00015 3.04506 D12 -1.19950 0.00000 0.00010 0.00010 0.00020 -1.19930 D13 -1.16911 0.00000 0.00006 0.00009 0.00015 -1.16897 D14 0.97230 0.00000 0.00008 0.00005 0.00013 0.97243 D15 3.01107 0.00000 0.00008 0.00010 0.00018 3.01125 D16 3.02545 -0.00001 0.00002 0.00008 0.00010 3.02555 D17 -1.11632 0.00000 0.00003 0.00005 0.00008 -1.11624 D18 0.92245 0.00000 0.00004 0.00010 0.00013 0.92258 D19 1.09002 0.00000 -0.00021 -0.00012 -0.00034 1.08969 D20 -1.10617 0.00000 0.00002 -0.00029 -0.00028 -1.10645 D21 -3.07701 -0.00001 -0.00016 -0.00023 -0.00039 -3.07740 D22 -1.06444 0.00001 0.00011 0.00015 0.00025 -1.06419 D23 1.07060 0.00001 0.00011 0.00026 0.00036 1.07096 D24 3.09572 0.00001 0.00009 0.00023 0.00032 3.09604 D25 0.96607 0.00001 0.00009 0.00004 0.00013 0.96620 D26 -1.13499 0.00001 0.00008 0.00009 0.00017 -1.13482 D27 3.10237 0.00001 0.00010 0.00010 0.00020 3.10257 D28 -1.15946 0.00000 0.00005 -0.00010 -0.00004 -1.15950 D29 3.02267 0.00000 0.00004 -0.00004 0.00000 3.02266 D30 0.97684 0.00000 0.00006 -0.00004 0.00002 0.97687 D31 3.01705 0.00000 0.00011 -0.00005 0.00006 3.01711 D32 0.91599 0.00000 0.00010 0.00000 0.00010 0.91609 D33 -1.12983 0.00000 0.00012 0.00001 0.00013 -1.12970 D34 -0.89945 0.00000 -0.00013 -0.00011 -0.00023 -0.89968 D35 -3.03035 -0.00001 -0.00013 -0.00013 -0.00026 -3.03061 D36 1.20298 0.00000 -0.00012 -0.00007 -0.00018 1.20279 D37 1.18968 0.00000 -0.00008 -0.00009 -0.00017 1.18951 D38 -0.94122 0.00000 -0.00008 -0.00012 -0.00020 -0.94142 D39 -2.99108 0.00001 -0.00007 -0.00005 -0.00012 -2.99121 D40 -3.02182 0.00000 -0.00009 -0.00008 -0.00017 -3.02200 D41 1.13046 0.00000 -0.00009 -0.00010 -0.00020 1.13026 D42 -0.91940 0.00001 -0.00008 -0.00004 -0.00012 -0.91952 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000490 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-3.193335D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.523 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5416 -DE/DX = 0.0 ! ! R3 R(1,15) 1.096 -DE/DX = 0.0 ! ! R4 R(1,16) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4007 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0985 -DE/DX = 0.0 ! ! R7 R(2,14) 1.9826 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5288 -DE/DX = 0.0 ! ! R10 R(4,11) 1.1032 -DE/DX = 0.0 ! ! R11 R(4,12) 1.093 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5359 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0974 -DE/DX = 0.0 ! ! R14 R(5,10) 1.0973 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0961 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.0944 -DE/DX = 0.0 ! ! A2 A(2,1,15) 108.2418 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.9752 -DE/DX = 0.0 ! ! A4 A(6,1,15) 110.2756 -DE/DX = 0.0 ! ! A5 A(6,1,16) 111.3723 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.8246 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.2252 -DE/DX = 0.0 ! ! A8 A(1,2,13) 111.7897 -DE/DX = 0.0 ! ! A9 A(1,2,14) 110.5248 -DE/DX = 0.0 ! ! A10 A(3,2,13) 110.9141 -DE/DX = 0.0 ! ! A11 A(3,2,14) 106.7718 -DE/DX = 0.0 ! ! A12 A(13,2,14) 104.2004 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.6042 -DE/DX = 0.0 ! ! A14 A(3,4,5) 111.2572 -DE/DX = 0.0 ! ! A15 A(3,4,11) 109.4824 -DE/DX = 0.0 ! ! A16 A(3,4,12) 105.2014 -DE/DX = 0.0 ! ! A17 A(5,4,11) 110.4223 -DE/DX = 0.0 ! ! A18 A(5,4,12) 112.1308 -DE/DX = 0.0 ! ! A19 A(11,4,12) 108.1676 -DE/DX = 0.0 ! ! A20 A(4,5,6) 110.0308 -DE/DX = 0.0 ! ! A21 A(4,5,9) 108.7428 -DE/DX = 0.0 ! ! A22 A(4,5,10) 109.6761 -DE/DX = 0.0 ! ! A23 A(6,5,9) 109.8713 -DE/DX = 0.0 ! ! A24 A(6,5,10) 111.0209 -DE/DX = 0.0 ! ! A25 A(9,5,10) 107.4353 -DE/DX = 0.0 ! ! A26 A(1,6,5) 110.3318 -DE/DX = 0.0 ! ! A27 A(1,6,7) 109.9339 -DE/DX = 0.0 ! ! A28 A(1,6,8) 109.4128 -DE/DX = 0.0 ! ! A29 A(5,6,7) 110.9584 -DE/DX = 0.0 ! ! A30 A(5,6,8) 109.4684 -DE/DX = 0.0 ! ! A31 A(7,6,8) 106.6561 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -57.4326 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 67.9219 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -176.4989 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) 62.5815 -DE/DX = 0.0 ! ! D5 D(15,1,2,13) -172.064 -DE/DX = 0.0 ! ! D6 D(15,1,2,14) -56.4848 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -179.855 -DE/DX = 0.0 ! ! D8 D(16,1,2,13) -54.5005 -DE/DX = 0.0 ! ! D9 D(16,1,2,14) 61.0788 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 51.7669 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 174.4608 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -68.7264 -DE/DX = 0.0 ! ! D13 D(15,1,6,5) -66.9852 -DE/DX = 0.0 ! ! D14 D(15,1,6,7) 55.7087 -DE/DX = 0.0 ! ! D15 D(15,1,6,8) 172.5215 -DE/DX = 0.0 ! ! D16 D(16,1,6,5) 173.3456 -DE/DX = 0.0 ! ! D17 D(16,1,6,7) -63.9606 -DE/DX = 0.0 ! ! D18 D(16,1,6,8) 52.8523 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 62.4538 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) -63.3789 -DE/DX = 0.0 ! ! D21 D(14,2,3,4) -176.2995 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -60.988 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 61.3408 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) 177.3716 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 55.3517 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -65.0301 -DE/DX = 0.0 ! ! D27 D(3,4,5,10) 177.7529 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) -66.4322 -DE/DX = 0.0 ! ! D29 D(11,4,5,9) 173.186 -DE/DX = 0.0 ! ! D30 D(11,4,5,10) 55.969 -DE/DX = 0.0 ! ! D31 D(12,4,5,6) 172.8642 -DE/DX = 0.0 ! ! D32 D(12,4,5,9) 52.4824 -DE/DX = 0.0 ! ! D33 D(12,4,5,10) -64.7345 -DE/DX = 0.0 ! ! D34 D(4,5,6,1) -51.5345 -DE/DX = 0.0 ! ! D35 D(4,5,6,7) -173.6263 -DE/DX = 0.0 ! ! D36 D(4,5,6,8) 68.9254 -DE/DX = 0.0 ! ! D37 D(9,5,6,1) 68.1636 -DE/DX = 0.0 ! ! D38 D(9,5,6,7) -53.9282 -DE/DX = 0.0 ! ! D39 D(9,5,6,8) -171.3764 -DE/DX = 0.0 ! ! D40 D(10,5,6,1) -173.1377 -DE/DX = 0.0 ! ! D41 D(10,5,6,7) 64.7705 -DE/DX = 0.0 ! ! D42 D(10,5,6,8) -52.6777 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015683 0.022868 -0.014263 2 6 0 0.024424 0.044703 1.508526 3 8 0 1.323881 0.028745 2.031177 4 6 0 2.065645 1.193153 1.638782 5 6 0 2.205529 1.274962 0.118642 6 6 0 0.819002 1.228748 -0.540508 7 1 0 0.905337 1.172737 -1.631751 8 1 0 0.274716 2.157110 -0.314648 9 1 0 2.810799 0.426907 -0.225912 10 1 0 2.740667 2.193211 -0.154248 11 1 0 1.566100 2.096254 2.028545 12 1 0 3.033864 1.097470 2.136818 13 1 0 -0.548276 0.892925 1.907446 14 35 0 -0.902832 -1.551438 2.231951 15 1 0 0.476236 -0.914476 -0.346578 16 1 0 -1.015324 0.038803 -0.382674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522970 0.000000 3 O 2.428012 1.400717 0.000000 4 C 2.881747 2.345738 1.435282 0.000000 5 C 2.526030 2.864007 2.447070 1.528754 0.000000 6 C 1.541558 2.496369 2.882443 2.510914 1.535927 7 H 2.174845 3.451059 3.860174 3.470320 2.182848 8 H 2.170788 2.801584 3.336702 2.820023 2.166556 9 H 2.832087 3.304276 2.732016 2.149296 1.097391 10 H 3.486477 3.841729 3.386485 2.161187 1.097280 11 H 3.297846 2.618406 2.081651 1.103201 2.175114 12 H 3.858929 3.249584 2.019251 1.092998 2.188762 13 H 2.183578 1.098455 2.065693 2.644787 3.305936 14 Br 2.892678 1.982628 2.737798 4.086133 4.702821 15 H 1.095972 2.136718 2.694789 3.303025 2.828520 16 H 1.094969 2.158182 3.361348 3.861500 3.486159 6 7 8 9 10 6 C 0.000000 7 H 1.096086 0.000000 8 H 1.099598 1.761089 0.000000 9 H 2.170064 2.482626 3.071351 0.000000 10 H 2.184533 2.567649 2.471426 1.769148 0.000000 11 H 2.812606 3.832396 2.676178 3.068970 2.480644 12 H 3.477200 4.328788 3.839977 2.466152 2.556481 13 H 2.823952 3.836301 2.685737 4.006467 4.093711 14 Br 4.287269 5.061502 4.650281 4.872987 5.743816 15 H 2.179107 2.488424 3.078355 2.695192 3.849982 16 H 2.192176 2.556353 2.481140 3.848951 4.336027 11 12 13 14 15 11 H 0.000000 12 H 1.778658 0.000000 13 H 2.435827 3.595299 0.000000 14 Br 4.409383 4.745876 2.491169 0.000000 15 H 3.986666 4.093488 3.065444 2.992718 0.000000 16 H 4.087889 4.885135 2.488435 3.062317 1.770535 16 16 H 0.000000 Stoichiometry C5H9BrO Framework group C1[X(C5H9BrO)] Deg. of freedom 42 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 0.677390 1.276033 -0.113476 2 6 0 0.016435 0.005392 0.404259 3 8 0 0.570637 -1.149122 -0.163160 4 6 0 1.958933 -1.289116 0.173097 5 6 0 2.777403 -0.107986 -0.348560 6 6 0 2.190284 1.211116 0.175207 7 1 0 2.694553 2.072159 -0.278359 8 1 0 2.358846 1.282341 1.259471 9 1 0 2.751575 -0.118213 -1.445599 10 1 0 3.825277 -0.221098 -0.043294 11 1 0 2.065299 -1.377677 1.267582 12 1 0 2.268830 -2.235644 -0.277117 13 1 0 0.038082 -0.047619 1.501221 14 35 0 -1.914528 -0.006500 -0.045241 15 1 0 0.499130 1.340115 -1.192953 16 1 0 0.219131 2.153460 0.354582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5137396 0.9213276 0.7994742 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88924 -61.85172 -56.37255 -56.36873 -56.36867 Alpha occ. eigenvalues -- -19.16377 -10.29047 -10.24369 -10.19939 -10.19693 Alpha occ. eigenvalues -- -10.19539 -8.56334 -6.51700 -6.50465 -6.50444 Alpha occ. eigenvalues -- -2.63271 -2.62927 -2.62911 -2.61926 -2.61925 Alpha occ. eigenvalues -- -1.05434 -0.81353 -0.79950 -0.73035 -0.65548 Alpha occ. eigenvalues -- -0.63132 -0.57899 -0.49783 -0.49569 -0.45870 Alpha occ. eigenvalues -- -0.45651 -0.42942 -0.39399 -0.39240 -0.37143 Alpha occ. eigenvalues -- -0.35038 -0.33482 -0.31347 -0.27533 -0.27125 Alpha occ. eigenvalues -- -0.25967 Alpha virt. eigenvalues -- 0.00309 0.08502 0.10257 0.12113 0.12418 Alpha virt. eigenvalues -- 0.14134 0.15272 0.16142 0.16650 0.16937 Alpha virt. eigenvalues -- 0.17962 0.21572 0.22669 0.24389 0.24463 Alpha virt. eigenvalues -- 0.26010 0.30324 0.43426 0.45706 0.46898 Alpha virt. eigenvalues -- 0.47983 0.48772 0.50589 0.51087 0.52574 Alpha virt. eigenvalues -- 0.53149 0.55887 0.56124 0.58458 0.60505 Alpha virt. eigenvalues -- 0.62144 0.63785 0.67794 0.73140 0.73901 Alpha virt. eigenvalues -- 0.76964 0.80857 0.81627 0.83451 0.84954 Alpha virt. eigenvalues -- 0.86962 0.87961 0.88450 0.90928 0.91730 Alpha virt. eigenvalues -- 0.94218 0.94409 0.98984 1.03026 1.09057 Alpha virt. eigenvalues -- 1.11440 1.18669 1.29838 1.31618 1.38631 Alpha virt. eigenvalues -- 1.39428 1.42687 1.51405 1.57090 1.61191 Alpha virt. eigenvalues -- 1.63611 1.70798 1.73327 1.75002 1.80955 Alpha virt. eigenvalues -- 1.89962 1.90622 1.91917 1.94612 1.99452 Alpha virt. eigenvalues -- 2.00303 2.01553 2.08225 2.10263 2.13989 Alpha virt. eigenvalues -- 2.21190 2.26926 2.34396 2.35864 2.39123 Alpha virt. eigenvalues -- 2.40917 2.42591 2.49897 2.61327 2.66246 Alpha virt. eigenvalues -- 2.67951 2.74623 2.77886 2.93374 3.95310 Alpha virt. eigenvalues -- 4.15748 4.18921 4.38250 4.51402 4.54451 Alpha virt. eigenvalues -- 8.63045 72.91110 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.154025 0.338199 -0.045576 -0.015995 -0.038901 0.343703 2 C 0.338199 4.841173 0.220268 -0.024008 -0.017862 -0.032544 3 O -0.045576 0.220268 8.241267 0.241220 -0.043710 -0.009853 4 C -0.015995 -0.024008 0.241220 4.847760 0.360903 -0.041463 5 C -0.038901 -0.017862 -0.043710 0.360903 5.079411 0.373404 6 C 0.343703 -0.032544 -0.009853 -0.041463 0.373404 5.056154 7 H -0.029948 0.003862 -0.000093 0.004291 -0.031272 0.375621 8 H -0.040227 -0.004258 -0.000478 -0.003646 -0.041643 0.370022 9 H -0.003085 -0.000929 0.001539 -0.035956 0.370055 -0.041015 10 H 0.004670 0.000318 0.003099 -0.027182 0.353504 -0.032819 11 H -0.001237 -0.010015 -0.038812 0.356092 -0.054506 -0.008490 12 H -0.000093 0.005137 -0.033727 0.382426 -0.035802 0.004495 13 H -0.066641 0.355146 -0.045335 -0.008642 -0.000899 -0.005876 14 Br -0.054054 0.279647 -0.044635 0.004877 -0.000137 0.004872 15 H 0.364441 -0.034796 0.000825 -0.000592 -0.003436 -0.037651 16 H 0.356587 -0.027090 0.003438 0.000090 0.004713 -0.033473 7 8 9 10 11 12 1 C -0.029948 -0.040227 -0.003085 0.004670 -0.001237 -0.000093 2 C 0.003862 -0.004258 -0.000929 0.000318 -0.010015 0.005137 3 O -0.000093 -0.000478 0.001539 0.003099 -0.038812 -0.033727 4 C 0.004291 -0.003646 -0.035956 -0.027182 0.356092 0.382426 5 C -0.031272 -0.041643 0.370055 0.353504 -0.054506 -0.035802 6 C 0.375621 0.370022 -0.041015 -0.032819 -0.008490 0.004495 7 H 0.575764 -0.034674 -0.004458 -0.002258 -0.000124 -0.000148 8 H -0.034674 0.604325 0.005735 -0.004345 0.005388 -0.000091 9 H -0.004458 0.005735 0.582782 -0.031768 0.006246 -0.005666 10 H -0.002258 -0.004345 -0.031768 0.595560 -0.000061 0.000233 11 H -0.000124 0.005388 0.006246 -0.000061 0.641636 -0.038281 12 H -0.000148 -0.000091 -0.005666 0.000233 -0.038281 0.562031 13 H -0.000183 0.005060 0.000274 0.000096 0.014077 -0.000191 14 Br -0.000137 -0.000073 -0.000042 0.000010 -0.000089 -0.000215 15 H -0.004657 0.005466 0.004464 0.000000 0.000296 -0.000048 16 H -0.002409 -0.004023 -0.000020 -0.000097 0.000073 0.000016 13 14 15 16 1 C -0.066641 -0.054054 0.364441 0.356587 2 C 0.355146 0.279647 -0.034796 -0.027090 3 O -0.045335 -0.044635 0.000825 0.003438 4 C -0.008642 0.004877 -0.000592 0.000090 5 C -0.000899 -0.000137 -0.003436 0.004713 6 C -0.005876 0.004872 -0.037651 -0.033473 7 H -0.000183 -0.000137 -0.004657 -0.002409 8 H 0.005060 -0.000073 0.005466 -0.004023 9 H 0.000274 -0.000042 0.004464 -0.000020 10 H 0.000096 0.000010 0.000000 -0.000097 11 H 0.014077 -0.000089 0.000296 0.000073 12 H -0.000191 -0.000215 -0.000048 0.000016 13 H 0.633844 -0.044484 0.006425 0.000271 14 Br -0.044484 34.992938 -0.000585 0.001149 15 H 0.006425 -0.000585 0.564807 -0.029303 16 H 0.000271 0.001149 -0.029303 0.574713 Mulliken charges: 1 1 C -0.265867 2 C 0.107754 3 O -0.449436 4 C -0.040172 5 C -0.273821 6 C -0.285087 7 H 0.150823 8 H 0.137463 9 H 0.151844 10 H 0.141041 11 H 0.127808 12 H 0.159924 13 H 0.157059 14 Br -0.139044 15 H 0.164346 16 H 0.155364 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053843 2 C 0.264813 3 O -0.449436 4 C 0.247560 5 C 0.019065 6 C 0.003199 14 Br -0.139044 Electronic spatial extent (au): = 1358.8356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1967 Y= 0.9583 Z= 0.8116 Tot= 3.4345 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.7734 YY= -55.2414 ZZ= -54.5459 XY= -1.1295 XZ= 0.3646 YZ= -0.5944 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4135 YY= -1.0545 ZZ= -0.3590 XY= -1.1295 XZ= 0.3646 YZ= -0.5944 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -48.2295 YYY= -3.7095 ZZZ= -1.3561 XYY= -13.3883 XXY= -6.0112 XXZ= -2.9453 XZZ= -17.0232 YZZ= -1.2287 YYZ= -0.8535 XYZ= -0.5197 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1126.7628 YYYY= -320.3211 ZZZZ= -106.5848 XXXY= -10.6907 XXXZ= 9.1608 YYYX= -8.7900 YYYZ= 2.3580 ZZZX= 1.6481 ZZZY= -0.2466 XXYY= -242.3610 XXZZ= -214.7503 YYZZ= -72.9402 XXYZ= -0.2766 YYXZ= -1.8469 ZZXY= -0.9912 N-N= 5.169650192192D+02 E-N=-7.798377674854D+03 KE= 2.824659464676D+03 B after Tr= 0.237294 0.291683 -0.185233 Rot= 0.999984 0.001802 0.001350 0.005254 Ang= 0.66 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 H,5,B9,6,A8,1,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 H,2,B12,1,A11,6,D10,0 Br,2,B13,1,A12,6,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.52297031 B2=1.4007166 B3=1.43528169 B4=1.5287537 B5=1.5415582 B6=1.09608565 B7=1.09959793 B8=1.09739089 B9=1.09727964 B10=1.10320102 B11=1.09299754 B12=1.09845512 B13=1.98262769 B14=1.09597198 B15=1.09496923 A1=112.22521555 A2=111.60419092 A3=111.2572143 A4=109.0943903 A5=109.93391723 A6=109.41277776 A7=109.87128589 A8=111.0208541 A9=109.48241195 A10=105.20141555 A11=111.78966175 A12=110.52476204 A13=108.24184162 A14=109.97518178 D1=62.45375845 D2=-60.98800763 D3=-57.4326124 D4=174.46075609 D5=-68.72637121 D6=68.16362699 D7=-173.13767104 D8=61.34077329 D9=177.37156566 D10=67.92185034 D11=-176.49888767 D12=62.58150303 D13=-179.85496179 1\1\GINC-COMPUTE-0-15\FOpt\RB3LYP\6-31G(d)\C5H9Br1O1\BESSELMAN\05-Sep- 2017\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H9OBr eq C1\\0 ,1\C,0.0090908456,0.0253363092,-0.0126358684\C,0.0178315948,0.04717114 39,1.5101528294\O,1.3172882167,0.0312133499,2.0328045635\C,2.059052185 5,1.1956212847,1.6404094848\C,2.1989363718,1.2774306296,0.1202688579\C ,0.8124093868,1.2312166767,-0.5388806165\H,0.8987449719,1.1752050429,- 1.6301242231\H,0.2681234153,2.1595785806,-0.3130210275\H,2.8042068946, 0.4293757795,-0.2242849697\H,2.7340747705,2.1956794601,-0.152620486\H, 1.5595072159,2.0987227261,2.0301723659\H,3.0272715433,1.0999380438,2.1 384452423\H,-0.5548684897,0.8953932905,1.9090731859\Br,-0.9094249495,- 1.5489691004,2.2335781269\H,0.4696430155,-0.9120073931,-0.3449505796\H ,-1.0219169417,0.0412714348,-0.3810468306\\Version=EM64L-G09RevD.01\St ate=1-A\HF=-2842.8769184\RMSD=5.768e-09\RMSF=2.029e-05\Dipole=0.384123 9,1.0425186,-0.7690564\Quadrupole=0.1815086,0.63886,-0.8203686,1.04191 28,-0.381064,0.2849552\PG=C01 [X(C5H9Br1O1)]\\@ THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 11 minutes 24.6 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Sep 5 07:20:12 2017. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/152942/Gau-13805.chk" ------------- C5H9OBr eq C1 ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0156833307,0.022867794,-0.014263036 C,0,0.0244240799,0.0447026287,1.5085256618 O,0,1.3238807018,0.0287448348,2.031177396 C,0,2.0656446706,1.1931527695,1.6387823172 C,0,2.2055288569,1.2749621144,0.1186416903 C,0,0.8190018719,1.2287481616,-0.540507784 H,0,0.905337457,1.1727365277,-1.6317513906 H,0,0.2747159004,2.1571100654,-0.3146481951 H,0,2.8107993797,0.4269072644,-0.2259121373 H,0,2.7406672556,2.1932109449,-0.1542476535 H,0,1.5660997011,2.0962542109,2.0285451984 H,0,3.0338640284,1.0974695286,2.1368180747 H,0,-0.5482760046,0.8929247753,1.9074460184 Br,0,-0.9028324644,-1.5514376156,2.2319509594 H,0,0.4762355006,-0.9144759083,-0.3465777472 H,0,-1.0153244566,0.0388029196,-0.3826739981 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.523 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5416 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.096 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.095 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4007 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0985 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.9826 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4353 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5288 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.1032 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.093 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5359 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0974 calculate D2E/DX2 analytically ! ! R14 R(5,10) 1.0973 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0961 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.0944 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 108.2418 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 109.9752 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 110.2756 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 111.3723 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 107.8246 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.2252 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 111.7897 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 110.5248 calculate D2E/DX2 analytically ! ! A10 A(3,2,13) 110.9141 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 106.7718 calculate D2E/DX2 analytically ! ! A12 A(13,2,14) 104.2004 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.6042 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 111.2572 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 109.4824 calculate D2E/DX2 analytically ! ! A16 A(3,4,12) 105.2014 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 110.4223 calculate D2E/DX2 analytically ! ! A18 A(5,4,12) 112.1308 calculate D2E/DX2 analytically ! ! A19 A(11,4,12) 108.1676 calculate D2E/DX2 analytically ! ! A20 A(4,5,6) 110.0308 calculate D2E/DX2 analytically ! ! A21 A(4,5,9) 108.7428 calculate D2E/DX2 analytically ! ! A22 A(4,5,10) 109.6761 calculate D2E/DX2 analytically ! ! A23 A(6,5,9) 109.8713 calculate D2E/DX2 analytically ! ! A24 A(6,5,10) 111.0209 calculate D2E/DX2 analytically ! ! A25 A(9,5,10) 107.4353 calculate D2E/DX2 analytically ! ! A26 A(1,6,5) 110.3318 calculate D2E/DX2 analytically ! ! A27 A(1,6,7) 109.9339 calculate D2E/DX2 analytically ! ! A28 A(1,6,8) 109.4128 calculate D2E/DX2 analytically ! ! A29 A(5,6,7) 110.9584 calculate D2E/DX2 analytically ! ! A30 A(5,6,8) 109.4684 calculate D2E/DX2 analytically ! ! A31 A(7,6,8) 106.6561 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -57.4326 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 67.9219 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -176.4989 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,3) 62.5815 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,13) -172.064 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,14) -56.4848 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) -179.855 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,13) -54.5005 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,14) 61.0788 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 51.7669 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 174.4608 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -68.7264 calculate D2E/DX2 analytically ! ! D13 D(15,1,6,5) -66.9852 calculate D2E/DX2 analytically ! ! D14 D(15,1,6,7) 55.7087 calculate D2E/DX2 analytically ! ! D15 D(15,1,6,8) 172.5215 calculate D2E/DX2 analytically ! ! D16 D(16,1,6,5) 173.3456 calculate D2E/DX2 analytically ! ! D17 D(16,1,6,7) -63.9606 calculate D2E/DX2 analytically ! ! D18 D(16,1,6,8) 52.8523 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 62.4538 calculate D2E/DX2 analytically ! ! D20 D(13,2,3,4) -63.3789 calculate D2E/DX2 analytically ! ! D21 D(14,2,3,4) -176.2995 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -60.988 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,11) 61.3408 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,12) 177.3716 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 55.3517 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) -65.0301 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,10) 177.7529 calculate D2E/DX2 analytically ! ! D28 D(11,4,5,6) -66.4322 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,9) 173.186 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,10) 55.969 calculate D2E/DX2 analytically ! ! D31 D(12,4,5,6) 172.8642 calculate D2E/DX2 analytically ! ! D32 D(12,4,5,9) 52.4824 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,10) -64.7345 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,1) -51.5345 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,7) -173.6263 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,8) 68.9254 calculate D2E/DX2 analytically ! ! D37 D(9,5,6,1) 68.1636 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,7) -53.9282 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,8) -171.3764 calculate D2E/DX2 analytically ! ! D40 D(10,5,6,1) -173.1377 calculate D2E/DX2 analytically ! ! D41 D(10,5,6,7) 64.7705 calculate D2E/DX2 analytically ! ! D42 D(10,5,6,8) -52.6777 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.015683 0.022868 -0.014263 2 6 0 0.024424 0.044703 1.508526 3 8 0 1.323881 0.028745 2.031177 4 6 0 2.065645 1.193153 1.638782 5 6 0 2.205529 1.274962 0.118642 6 6 0 0.819002 1.228748 -0.540508 7 1 0 0.905337 1.172737 -1.631751 8 1 0 0.274716 2.157110 -0.314648 9 1 0 2.810799 0.426907 -0.225912 10 1 0 2.740667 2.193211 -0.154248 11 1 0 1.566100 2.096254 2.028545 12 1 0 3.033864 1.097470 2.136818 13 1 0 -0.548276 0.892925 1.907446 14 35 0 -0.902832 -1.551438 2.231951 15 1 0 0.476236 -0.914476 -0.346578 16 1 0 -1.015324 0.038803 -0.382674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522970 0.000000 3 O 2.428012 1.400717 0.000000 4 C 2.881747 2.345738 1.435282 0.000000 5 C 2.526030 2.864007 2.447070 1.528754 0.000000 6 C 1.541558 2.496369 2.882443 2.510914 1.535927 7 H 2.174845 3.451059 3.860174 3.470320 2.182848 8 H 2.170788 2.801584 3.336702 2.820023 2.166556 9 H 2.832087 3.304276 2.732016 2.149296 1.097391 10 H 3.486477 3.841729 3.386485 2.161187 1.097280 11 H 3.297846 2.618406 2.081651 1.103201 2.175114 12 H 3.858929 3.249584 2.019251 1.092998 2.188762 13 H 2.183578 1.098455 2.065693 2.644787 3.305936 14 Br 2.892678 1.982628 2.737798 4.086133 4.702821 15 H 1.095972 2.136718 2.694789 3.303025 2.828520 16 H 1.094969 2.158182 3.361348 3.861500 3.486159 6 7 8 9 10 6 C 0.000000 7 H 1.096086 0.000000 8 H 1.099598 1.761089 0.000000 9 H 2.170064 2.482626 3.071351 0.000000 10 H 2.184533 2.567649 2.471426 1.769148 0.000000 11 H 2.812606 3.832396 2.676178 3.068970 2.480644 12 H 3.477200 4.328788 3.839977 2.466152 2.556481 13 H 2.823952 3.836301 2.685737 4.006467 4.093711 14 Br 4.287269 5.061502 4.650281 4.872987 5.743816 15 H 2.179107 2.488424 3.078355 2.695192 3.849982 16 H 2.192176 2.556353 2.481140 3.848951 4.336027 11 12 13 14 15 11 H 0.000000 12 H 1.778658 0.000000 13 H 2.435827 3.595299 0.000000 14 Br 4.409383 4.745876 2.491169 0.000000 15 H 3.986666 4.093488 3.065444 2.992718 0.000000 16 H 4.087889 4.885135 2.488435 3.062317 1.770535 16 16 H 0.000000 Stoichiometry C5H9BrO Framework group C1[X(C5H9BrO)] Deg. of freedom 42 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 0.677390 1.276033 -0.113476 2 6 0 0.016435 0.005392 0.404259 3 8 0 0.570637 -1.149122 -0.163160 4 6 0 1.958933 -1.289116 0.173097 5 6 0 2.777403 -0.107986 -0.348560 6 6 0 2.190284 1.211116 0.175207 7 1 0 2.694553 2.072159 -0.278359 8 1 0 2.358846 1.282341 1.259471 9 1 0 2.751575 -0.118213 -1.445599 10 1 0 3.825277 -0.221098 -0.043294 11 1 0 2.065299 -1.377677 1.267582 12 1 0 2.268830 -2.235644 -0.277117 13 1 0 0.038082 -0.047619 1.501221 14 35 0 -1.914528 -0.006500 -0.045241 15 1 0 0.499130 1.340115 -1.192953 16 1 0 0.219131 2.153460 0.354582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5137396 0.9213276 0.7994742 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 516.9650192192 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 138 RedAO= T EigKep= 7.52D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/152942/Gau-13805.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=47419566. 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) = -2842.87691843 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0064 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 138 NBasis= 138 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 138 NOA= 41 NOB= 41 NVA= 97 NVB= 97 **** Warning!!: The largest alpha MO coefficient is 0.19681025D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=47346142. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.80D-15 1.96D-09 XBig12= 6.72D+01 3.68D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.80D-15 1.96D-09 XBig12= 5.28D+00 4.66D-01. 48 vectors produced by pass 2 Test12= 7.80D-15 1.96D-09 XBig12= 1.07D-01 4.26D-02. 48 vectors produced by pass 3 Test12= 7.80D-15 1.96D-09 XBig12= 3.89D-04 2.46D-03. 48 vectors produced by pass 4 Test12= 7.80D-15 1.96D-09 XBig12= 4.93D-07 9.19D-05. 24 vectors produced by pass 5 Test12= 7.80D-15 1.96D-09 XBig12= 3.19D-10 1.88D-06. 3 vectors produced by pass 6 Test12= 7.80D-15 1.96D-09 XBig12= 2.01D-13 5.28D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 267 with 51 vectors. Isotropic polarizability for W= 0.000000 71.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88924 -61.85172 -56.37255 -56.36873 -56.36867 Alpha occ. eigenvalues -- -19.16377 -10.29047 -10.24369 -10.19939 -10.19693 Alpha occ. eigenvalues -- -10.19539 -8.56334 -6.51700 -6.50465 -6.50444 Alpha occ. eigenvalues -- -2.63271 -2.62927 -2.62911 -2.61926 -2.61925 Alpha occ. eigenvalues -- -1.05434 -0.81353 -0.79950 -0.73035 -0.65548 Alpha occ. eigenvalues -- -0.63132 -0.57899 -0.49783 -0.49569 -0.45870 Alpha occ. eigenvalues -- -0.45651 -0.42942 -0.39399 -0.39240 -0.37143 Alpha occ. eigenvalues -- -0.35038 -0.33482 -0.31347 -0.27533 -0.27125 Alpha occ. eigenvalues -- -0.25967 Alpha virt. eigenvalues -- 0.00309 0.08502 0.10257 0.12113 0.12418 Alpha virt. eigenvalues -- 0.14134 0.15272 0.16142 0.16650 0.16937 Alpha virt. eigenvalues -- 0.17962 0.21572 0.22669 0.24389 0.24463 Alpha virt. eigenvalues -- 0.26010 0.30324 0.43426 0.45706 0.46898 Alpha virt. eigenvalues -- 0.47983 0.48772 0.50589 0.51087 0.52574 Alpha virt. eigenvalues -- 0.53149 0.55887 0.56124 0.58458 0.60505 Alpha virt. eigenvalues -- 0.62144 0.63785 0.67794 0.73140 0.73901 Alpha virt. eigenvalues -- 0.76964 0.80857 0.81627 0.83451 0.84954 Alpha virt. eigenvalues -- 0.86962 0.87961 0.88450 0.90928 0.91730 Alpha virt. eigenvalues -- 0.94218 0.94409 0.98984 1.03026 1.09057 Alpha virt. eigenvalues -- 1.11440 1.18669 1.29838 1.31618 1.38631 Alpha virt. eigenvalues -- 1.39428 1.42687 1.51405 1.57090 1.61191 Alpha virt. eigenvalues -- 1.63611 1.70798 1.73327 1.75002 1.80955 Alpha virt. eigenvalues -- 1.89962 1.90622 1.91917 1.94612 1.99452 Alpha virt. eigenvalues -- 2.00303 2.01553 2.08225 2.10263 2.13989 Alpha virt. eigenvalues -- 2.21190 2.26926 2.34396 2.35864 2.39123 Alpha virt. eigenvalues -- 2.40917 2.42591 2.49897 2.61327 2.66246 Alpha virt. eigenvalues -- 2.67951 2.74623 2.77886 2.93374 3.95310 Alpha virt. eigenvalues -- 4.15748 4.18921 4.38250 4.51402 4.54451 Alpha virt. eigenvalues -- 8.63045 72.91110 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.154025 0.338199 -0.045576 -0.015995 -0.038901 0.343703 2 C 0.338199 4.841172 0.220268 -0.024008 -0.017862 -0.032544 3 O -0.045576 0.220268 8.241267 0.241220 -0.043710 -0.009853 4 C -0.015995 -0.024008 0.241220 4.847760 0.360903 -0.041463 5 C -0.038901 -0.017862 -0.043710 0.360903 5.079411 0.373404 6 C 0.343703 -0.032544 -0.009853 -0.041463 0.373404 5.056154 7 H -0.029948 0.003862 -0.000093 0.004291 -0.031272 0.375621 8 H -0.040227 -0.004258 -0.000478 -0.003646 -0.041643 0.370022 9 H -0.003085 -0.000929 0.001539 -0.035956 0.370055 -0.041015 10 H 0.004670 0.000318 0.003099 -0.027182 0.353504 -0.032819 11 H -0.001237 -0.010015 -0.038812 0.356092 -0.054506 -0.008490 12 H -0.000093 0.005137 -0.033727 0.382426 -0.035802 0.004495 13 H -0.066641 0.355146 -0.045335 -0.008642 -0.000899 -0.005876 14 Br -0.054054 0.279647 -0.044635 0.004877 -0.000137 0.004872 15 H 0.364441 -0.034796 0.000825 -0.000592 -0.003436 -0.037651 16 H 0.356587 -0.027090 0.003438 0.000090 0.004713 -0.033473 7 8 9 10 11 12 1 C -0.029948 -0.040227 -0.003085 0.004670 -0.001237 -0.000093 2 C 0.003862 -0.004258 -0.000929 0.000318 -0.010015 0.005137 3 O -0.000093 -0.000478 0.001539 0.003099 -0.038812 -0.033727 4 C 0.004291 -0.003646 -0.035956 -0.027182 0.356092 0.382426 5 C -0.031272 -0.041643 0.370055 0.353504 -0.054506 -0.035802 6 C 0.375621 0.370022 -0.041015 -0.032819 -0.008490 0.004495 7 H 0.575764 -0.034674 -0.004458 -0.002258 -0.000124 -0.000148 8 H -0.034674 0.604325 0.005735 -0.004345 0.005388 -0.000091 9 H -0.004458 0.005735 0.582782 -0.031768 0.006246 -0.005666 10 H -0.002258 -0.004345 -0.031768 0.595560 -0.000061 0.000233 11 H -0.000124 0.005388 0.006246 -0.000061 0.641636 -0.038281 12 H -0.000148 -0.000091 -0.005666 0.000233 -0.038281 0.562031 13 H -0.000183 0.005060 0.000274 0.000096 0.014077 -0.000191 14 Br -0.000137 -0.000073 -0.000042 0.000010 -0.000089 -0.000215 15 H -0.004657 0.005466 0.004464 0.000000 0.000296 -0.000048 16 H -0.002409 -0.004023 -0.000020 -0.000097 0.000073 0.000016 13 14 15 16 1 C -0.066641 -0.054054 0.364441 0.356587 2 C 0.355146 0.279647 -0.034796 -0.027090 3 O -0.045335 -0.044635 0.000825 0.003438 4 C -0.008642 0.004877 -0.000592 0.000090 5 C -0.000899 -0.000137 -0.003436 0.004713 6 C -0.005876 0.004872 -0.037651 -0.033473 7 H -0.000183 -0.000137 -0.004657 -0.002409 8 H 0.005060 -0.000073 0.005466 -0.004023 9 H 0.000274 -0.000042 0.004464 -0.000020 10 H 0.000096 0.000010 0.000000 -0.000097 11 H 0.014077 -0.000089 0.000296 0.000073 12 H -0.000191 -0.000215 -0.000048 0.000016 13 H 0.633844 -0.044484 0.006425 0.000271 14 Br -0.044484 34.992938 -0.000585 0.001149 15 H 0.006425 -0.000585 0.564807 -0.029303 16 H 0.000271 0.001149 -0.029303 0.574713 Mulliken charges: 1 1 C -0.265867 2 C 0.107755 3 O -0.449436 4 C -0.040172 5 C -0.273821 6 C -0.285087 7 H 0.150823 8 H 0.137463 9 H 0.151844 10 H 0.141041 11 H 0.127808 12 H 0.159924 13 H 0.157059 14 Br -0.139044 15 H 0.164346 16 H 0.155364 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053843 2 C 0.264813 3 O -0.449436 4 C 0.247560 5 C 0.019065 6 C 0.003199 14 Br -0.139044 APT charges: 1 1 C -0.029553 2 C 0.860220 3 O -0.788743 4 C 0.550680 5 C 0.047175 6 C 0.121290 7 H -0.052937 8 H -0.043313 9 H -0.033026 10 H -0.038581 11 H -0.077533 12 H -0.043506 13 H -0.101898 14 Br -0.343360 15 H -0.008871 16 H -0.018045 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056469 2 C 0.758322 3 O -0.788743 4 C 0.429642 5 C -0.024432 6 C 0.025040 14 Br -0.343360 Electronic spatial extent (au): = 1358.8356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1967 Y= 0.9583 Z= 0.8116 Tot= 3.4345 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.7734 YY= -55.2414 ZZ= -54.5459 XY= -1.1295 XZ= 0.3646 YZ= -0.5944 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4135 YY= -1.0545 ZZ= -0.3590 XY= -1.1295 XZ= 0.3646 YZ= -0.5944 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -48.2295 YYY= -3.7095 ZZZ= -1.3561 XYY= -13.3883 XXY= -6.0112 XXZ= -2.9453 XZZ= -17.0232 YZZ= -1.2287 YYZ= -0.8535 XYZ= -0.5197 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1126.7628 YYYY= -320.3211 ZZZZ= -106.5848 XXXY= -10.6907 XXXZ= 9.1608 YYYX= -8.7900 YYYZ= 2.3580 ZZZX= 1.6481 ZZZY= -0.2466 XXYY= -242.3610 XXZZ= -214.7503 YYZZ= -72.9402 XXYZ= -0.2766 YYXZ= -1.8469 ZZXY= -0.9912 N-N= 5.169650192192D+02 E-N=-7.798377673635D+03 KE= 2.824659464599D+03 Exact polarizability: 92.863 -1.591 64.145 1.556 0.056 58.196 Approx polarizability: 123.759 -1.865 90.140 5.292 1.575 90.926 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 --- -20.1087 -9.8565 -0.0127 -0.0121 -0.0049 6.3260 Low frequencies --- 118.0253 218.0684 238.8982 Diagonal vibrational polarizability: 13.3472287 2.9657260 2.7956554 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 -- 117.9986 218.0671 238.8967 Red. masses -- 3.6073 4.3218 2.2407 Frc consts -- 0.0296 0.1211 0.0753 IR Inten -- 0.2254 0.3813 2.7295 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.20 0.10 0.20 0.10 0.06 0.03 -0.14 2 6 -0.02 -0.02 0.17 -0.01 0.21 0.01 0.00 0.12 0.00 3 8 -0.03 -0.04 0.23 -0.08 0.22 -0.07 -0.07 0.03 0.14 4 6 0.03 0.02 -0.01 -0.15 0.01 0.05 -0.02 -0.03 -0.12 5 6 -0.10 0.01 -0.22 -0.01 -0.13 -0.01 -0.03 0.02 -0.02 6 6 0.01 -0.01 -0.04 0.15 -0.04 -0.05 -0.01 -0.03 0.13 7 1 -0.07 0.02 -0.07 0.21 -0.12 -0.13 0.13 0.02 0.39 8 1 0.21 -0.09 -0.06 0.26 0.00 -0.07 -0.21 -0.25 0.18 9 1 -0.39 0.03 -0.21 -0.04 -0.19 -0.01 -0.06 0.17 -0.02 10 1 -0.02 0.02 -0.49 -0.02 -0.22 -0.03 -0.02 -0.04 -0.07 11 1 0.24 0.09 -0.02 -0.24 0.09 0.07 0.16 -0.22 -0.15 12 1 -0.03 0.00 -0.01 -0.26 -0.07 0.15 -0.12 0.04 -0.33 13 1 -0.13 -0.01 0.18 0.00 0.14 0.00 0.01 0.28 0.01 14 35 0.03 0.00 -0.06 0.00 -0.08 0.00 0.01 -0.02 0.00 15 1 -0.16 0.10 0.23 0.01 0.37 0.12 0.24 -0.15 -0.18 16 1 0.03 -0.03 0.32 0.29 0.21 0.26 0.01 0.12 -0.35 4 5 6 A A A Frequencies -- 263.0538 326.7504 448.8623 Red. masses -- 8.4925 1.7828 4.2379 Frc consts -- 0.3462 0.1121 0.5031 IR Inten -- 6.6890 1.3468 1.9236 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.02 0.03 -0.02 -0.01 0.04 -0.20 0.04 -0.02 2 6 0.08 0.01 -0.02 0.00 0.01 0.10 -0.03 0.07 0.07 3 8 0.19 0.03 0.09 -0.03 0.03 0.07 0.17 0.20 0.00 4 6 0.26 0.05 0.00 0.00 -0.06 -0.12 0.14 -0.08 0.03 5 6 0.26 0.00 -0.09 0.08 -0.01 0.10 0.07 -0.12 -0.04 6 6 0.25 -0.07 0.04 0.01 0.05 -0.10 -0.22 -0.22 -0.04 7 1 0.22 0.01 0.15 -0.06 -0.03 -0.33 -0.12 -0.13 0.25 8 1 0.25 -0.20 0.05 0.11 0.30 -0.13 -0.38 -0.44 0.00 9 1 0.17 0.03 -0.09 0.40 0.00 0.09 0.15 -0.20 -0.04 10 1 0.28 -0.02 -0.17 0.00 -0.01 0.38 0.07 0.16 0.07 11 1 0.34 0.12 0.00 0.11 -0.38 -0.16 0.16 -0.08 0.02 12 1 0.18 0.01 0.04 -0.08 0.04 -0.41 -0.05 -0.13 0.02 13 1 -0.10 0.05 -0.01 -0.03 0.01 0.11 0.00 0.08 0.06 14 35 -0.22 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.01 0.00 15 1 0.27 0.02 0.02 -0.13 -0.06 0.05 -0.35 0.07 0.01 16 1 0.28 0.02 0.02 0.02 0.02 0.04 -0.02 0.08 0.08 7 8 9 A A A Frequencies -- 473.6565 534.5469 730.3145 Red. masses -- 2.6115 1.8167 2.6931 Frc consts -- 0.3452 0.3058 0.8463 IR Inten -- 3.6557 5.3428 37.9234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 -0.01 -0.02 0.03 0.01 0.02 0.08 -0.03 2 6 0.08 0.03 -0.17 -0.07 0.00 -0.09 0.30 -0.03 0.18 3 8 0.06 -0.11 0.06 -0.08 -0.09 0.06 -0.02 -0.05 -0.03 4 6 0.07 -0.15 0.02 -0.03 0.09 -0.04 -0.06 -0.02 -0.02 5 6 -0.10 -0.02 0.06 0.12 0.02 -0.04 -0.06 0.00 -0.03 6 6 -0.03 0.05 -0.01 -0.01 -0.05 -0.03 -0.03 0.05 -0.04 7 1 0.09 -0.05 -0.07 0.01 0.06 0.21 0.19 0.11 0.31 8 1 -0.04 0.12 -0.01 -0.11 -0.27 0.00 -0.25 -0.27 0.02 9 1 -0.22 -0.05 0.06 0.52 0.01 -0.05 0.25 -0.04 -0.04 10 1 -0.05 0.07 -0.08 0.00 -0.02 0.36 -0.15 -0.01 0.27 11 1 0.13 -0.36 0.00 0.01 0.30 -0.02 -0.13 0.21 0.01 12 1 0.09 -0.04 -0.19 -0.01 0.01 0.15 0.04 -0.09 0.20 13 1 0.07 0.15 -0.17 -0.06 0.08 -0.09 0.48 -0.09 0.18 14 35 -0.01 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 -0.02 15 1 -0.09 0.61 0.03 -0.14 0.37 0.04 -0.18 -0.04 0.00 16 1 -0.02 -0.01 0.38 0.08 -0.07 0.31 -0.04 0.03 0.01 10 11 12 A A A Frequencies -- 837.7038 851.4723 885.5853 Red. masses -- 2.5883 1.6914 2.0333 Frc consts -- 1.0702 0.7225 0.9395 IR Inten -- 4.2208 3.3823 20.8774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.17 0.04 -0.03 -0.02 -0.06 -0.07 -0.11 -0.02 2 6 -0.10 0.03 0.04 -0.04 -0.03 0.05 0.14 0.02 -0.07 3 8 -0.03 -0.08 -0.04 -0.07 0.00 -0.03 -0.02 0.07 0.05 4 6 0.06 -0.15 0.00 -0.01 -0.04 0.08 -0.06 -0.05 -0.04 5 6 0.12 -0.07 -0.10 0.14 0.04 0.02 0.12 -0.04 -0.04 6 6 0.02 0.13 0.07 0.07 0.08 -0.06 -0.03 0.04 0.10 7 1 0.04 0.10 0.03 0.12 0.26 0.35 -0.29 0.05 -0.18 8 1 0.16 0.11 0.05 -0.28 -0.18 0.02 0.04 0.35 0.07 9 1 0.20 0.00 -0.10 -0.27 -0.12 0.03 -0.06 0.20 -0.03 10 1 0.11 0.00 -0.03 0.25 0.02 -0.38 0.16 -0.15 -0.22 11 1 0.01 0.18 0.03 -0.11 -0.35 0.06 -0.08 0.19 -0.01 12 1 -0.02 -0.34 0.32 -0.06 0.06 -0.16 -0.27 -0.22 0.19 13 1 -0.11 -0.09 0.03 0.01 -0.03 0.05 0.22 0.20 -0.06 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.16 -0.25 -0.03 -0.33 0.11 0.00 -0.03 0.15 0.00 16 1 -0.32 0.31 -0.43 0.07 -0.08 0.17 -0.23 -0.32 0.22 13 14 15 A A A Frequencies -- 910.7979 938.8384 1014.4443 Red. masses -- 2.4158 2.1047 1.7537 Frc consts -- 1.1807 1.0930 1.0633 IR Inten -- 20.6414 4.1540 46.2190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 -0.13 0.08 -0.09 -0.11 0.03 0.07 2 6 -0.02 -0.11 -0.07 -0.02 -0.02 0.08 0.10 0.05 -0.05 3 8 0.14 0.07 0.07 0.00 -0.05 -0.01 -0.08 -0.03 -0.02 4 6 -0.10 0.05 -0.01 0.04 0.13 -0.09 0.03 0.11 0.06 5 6 -0.07 -0.10 -0.04 0.01 -0.07 0.10 0.05 -0.02 -0.01 6 6 0.12 0.13 0.00 0.08 -0.08 0.05 0.01 -0.07 0.01 7 1 0.26 0.19 0.26 0.29 -0.32 -0.18 -0.13 -0.02 -0.05 8 1 0.04 -0.20 0.04 -0.07 0.27 0.05 0.36 -0.20 -0.04 9 1 0.15 -0.23 -0.04 -0.27 0.21 0.10 -0.03 -0.37 0.00 10 1 -0.17 -0.45 0.19 0.07 -0.40 -0.21 0.06 0.03 -0.03 11 1 0.07 -0.10 -0.03 0.04 0.25 -0.08 -0.03 -0.28 0.03 12 1 -0.14 0.11 -0.17 0.17 0.12 0.03 0.11 0.32 -0.30 13 1 -0.18 -0.12 -0.07 0.15 -0.03 0.08 0.24 0.09 -0.05 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.07 -0.06 -0.01 -0.31 0.10 -0.06 0.20 -0.17 0.00 16 1 -0.40 -0.14 -0.05 0.00 0.08 0.03 -0.38 0.01 -0.18 16 17 18 A A A Frequencies -- 1061.1897 1073.8678 1108.1716 Red. masses -- 1.7556 2.6486 3.8077 Frc consts -- 1.1648 1.7996 2.7550 IR Inten -- 33.7873 13.9000 150.0220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 -0.03 0.00 -0.14 -0.01 -0.12 -0.09 -0.02 2 6 0.01 -0.04 -0.02 -0.03 0.14 0.03 -0.09 0.24 0.08 3 8 -0.06 0.07 0.01 -0.10 0.02 -0.07 0.19 -0.14 -0.05 4 6 0.05 -0.08 0.03 0.22 -0.02 0.00 -0.19 -0.08 0.02 5 6 -0.06 0.11 0.00 -0.12 -0.09 -0.01 -0.02 0.12 -0.03 6 6 0.13 -0.06 0.00 0.04 0.11 0.03 0.13 -0.05 0.02 7 1 0.49 -0.30 -0.06 0.00 0.19 0.13 -0.26 0.18 0.02 8 1 0.27 -0.14 -0.02 -0.06 -0.01 0.05 0.34 -0.16 -0.01 9 1 0.13 0.25 0.00 0.11 -0.23 0.00 0.11 0.20 -0.03 10 1 -0.06 0.48 0.13 -0.19 -0.34 0.20 -0.07 -0.03 0.09 11 1 0.02 0.04 0.04 0.24 0.15 0.00 -0.15 -0.16 0.03 12 1 -0.09 -0.15 0.10 0.40 0.00 0.08 0.22 0.03 0.03 13 1 -0.02 0.04 -0.01 -0.02 0.36 0.04 0.37 0.42 0.07 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.12 0.00 -0.03 -0.15 0.05 0.03 -0.18 0.02 0.00 16 1 -0.30 -0.18 0.05 -0.08 -0.30 0.22 0.07 -0.04 0.08 19 20 21 A A A Frequencies -- 1137.6534 1203.5014 1236.6814 Red. masses -- 1.8813 1.4166 1.5813 Frc consts -- 1.4346 1.2089 1.4249 IR Inten -- 3.4398 29.3908 27.7264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.13 -0.03 0.01 0.00 0.08 -0.01 -0.01 2 6 0.08 0.13 -0.10 0.07 0.03 -0.05 -0.01 0.08 0.05 3 8 0.01 -0.03 0.03 -0.03 -0.01 -0.02 0.04 -0.06 -0.04 4 6 -0.02 -0.01 -0.09 0.00 -0.01 0.12 -0.05 0.07 0.04 5 6 0.02 0.00 0.10 -0.01 0.03 -0.08 0.03 -0.07 -0.07 6 6 0.01 -0.01 -0.10 0.03 -0.04 0.04 -0.05 0.03 0.05 7 1 0.20 0.00 0.13 -0.10 -0.02 -0.07 0.40 -0.32 -0.10 8 1 -0.28 -0.14 -0.04 -0.16 0.22 0.05 -0.23 0.25 0.06 9 1 -0.22 0.11 0.10 0.20 0.35 -0.09 0.08 -0.08 -0.07 10 1 0.09 0.02 -0.16 -0.10 -0.33 0.11 0.05 0.40 0.02 11 1 -0.14 0.20 -0.05 0.32 -0.18 0.08 0.10 -0.13 0.00 12 1 0.10 -0.08 0.15 -0.10 0.09 -0.15 -0.18 0.11 -0.14 13 1 -0.42 -0.04 -0.11 -0.21 -0.24 -0.07 -0.20 0.05 0.04 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.27 -0.49 0.14 -0.37 -0.23 0.05 -0.11 -0.01 0.03 16 1 -0.15 0.02 -0.12 0.25 0.17 -0.04 -0.36 -0.30 0.11 22 23 24 A A A Frequencies -- 1252.3241 1296.1983 1321.9014 Red. masses -- 1.2286 1.2280 1.1999 Frc consts -- 1.1353 1.2156 1.2354 IR Inten -- 48.5093 5.2313 10.3157 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.08 0.03 0.03 0.02 -0.01 0.00 -0.04 2 6 -0.07 0.01 -0.05 -0.01 -0.01 0.05 0.03 0.03 0.04 3 8 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 -0.04 -0.04 4 6 0.01 0.01 0.02 -0.01 -0.03 0.05 0.00 0.03 0.00 5 6 0.00 -0.02 0.02 0.03 0.04 0.01 -0.01 -0.02 0.08 6 6 0.00 0.02 -0.05 -0.03 -0.04 -0.08 0.01 0.00 -0.02 7 1 0.19 -0.03 0.06 0.05 -0.04 0.00 -0.24 0.18 0.05 8 1 -0.21 0.01 -0.01 -0.14 -0.08 -0.07 0.25 -0.22 -0.04 9 1 -0.03 0.17 0.02 0.03 0.46 0.00 -0.15 0.03 0.08 10 1 0.01 0.01 -0.01 -0.01 -0.45 -0.06 0.02 0.09 0.00 11 1 0.36 0.06 0.00 0.08 -0.06 0.04 0.56 0.17 -0.04 12 1 -0.30 -0.06 -0.04 0.15 0.05 -0.01 -0.51 -0.13 0.00 13 1 0.78 0.00 -0.05 -0.14 0.17 0.06 -0.26 -0.13 0.02 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.05 -0.14 0.06 0.42 0.18 -0.03 0.06 0.13 -0.05 16 1 0.01 0.05 -0.07 -0.43 -0.20 0.00 -0.06 -0.06 0.02 25 26 27 A A A Frequencies -- 1363.6391 1380.0607 1396.5554 Red. masses -- 1.2809 1.3992 1.3454 Frc consts -- 1.4033 1.5701 1.5460 IR Inten -- 12.5243 7.6932 4.2459 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.06 -0.04 0.08 0.02 -0.03 -0.03 -0.02 0.00 2 6 -0.05 0.03 -0.01 -0.03 0.01 -0.01 0.00 0.06 0.01 3 8 -0.01 0.03 0.03 0.01 -0.01 0.00 0.00 0.00 0.01 4 6 -0.02 -0.03 -0.01 0.02 -0.01 0.00 -0.02 -0.04 -0.02 5 6 0.00 -0.02 0.01 0.04 0.08 0.01 0.01 0.14 -0.01 6 6 0.03 -0.05 0.01 -0.13 0.04 0.03 0.02 -0.04 0.01 7 1 -0.34 0.17 0.00 0.22 -0.22 -0.07 0.14 -0.15 -0.06 8 1 0.03 0.01 0.00 0.53 -0.28 -0.06 -0.27 0.20 0.03 9 1 -0.02 0.06 0.01 -0.07 -0.10 0.01 -0.04 -0.64 0.00 10 1 0.01 0.12 0.00 -0.01 -0.47 -0.01 -0.03 -0.27 0.01 11 1 0.10 0.07 0.00 -0.05 -0.07 0.01 0.20 0.11 -0.02 12 1 0.36 0.09 0.00 -0.16 -0.10 0.06 -0.02 -0.08 0.05 13 1 0.22 -0.53 -0.04 0.09 0.01 -0.01 0.01 -0.40 -0.02 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.29 -0.06 0.01 -0.41 -0.17 0.04 0.27 0.11 -0.04 16 1 -0.43 -0.24 0.02 -0.06 -0.09 0.03 -0.05 -0.05 0.04 28 29 30 A A A Frequencies -- 1404.1731 1431.5444 1504.0208 Red. masses -- 1.3884 1.3007 1.0964 Frc consts -- 1.6129 1.5705 1.4612 IR Inten -- 7.5403 8.0149 1.9100 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 0.02 0.01 0.02 0.01 -0.02 0.05 -0.03 2 6 -0.02 -0.07 0.00 0.01 -0.08 -0.01 -0.01 0.00 0.00 3 8 0.01 -0.01 -0.02 -0.01 0.03 -0.02 0.00 0.00 0.00 4 6 0.05 0.01 -0.01 -0.11 -0.06 0.01 0.00 0.00 0.00 5 6 -0.03 0.06 0.00 0.04 0.01 0.01 -0.05 0.00 0.04 6 6 0.07 -0.08 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 7 1 -0.32 0.15 0.01 0.08 -0.04 0.05 -0.02 0.02 0.01 8 1 -0.26 0.23 0.03 0.10 0.08 0.00 0.03 -0.01 0.00 9 1 -0.04 -0.26 0.01 -0.06 -0.20 0.01 0.49 -0.04 0.01 10 1 -0.07 -0.08 0.08 0.06 0.09 -0.03 0.11 -0.01 -0.48 11 1 -0.13 -0.01 0.00 0.57 0.32 -0.02 -0.01 0.05 0.01 12 1 -0.38 -0.14 0.02 0.41 0.17 -0.11 -0.05 0.01 -0.05 13 1 0.00 0.52 0.05 -0.05 0.45 0.02 0.01 -0.02 0.00 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.24 -0.20 0.05 -0.13 -0.14 0.02 0.20 -0.45 -0.09 16 1 -0.28 -0.08 -0.02 0.08 0.06 0.00 0.11 -0.16 0.46 31 32 33 A A A Frequencies -- 1510.9763 1519.8338 1531.4320 Red. masses -- 1.0851 1.0959 1.0964 Frc consts -- 1.4597 1.4915 1.5151 IR Inten -- 6.4396 3.8609 2.8736 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.03 0.01 -0.03 0.01 -0.01 0.02 -0.01 2 6 0.01 -0.01 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 3 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 4 6 -0.01 0.00 0.00 0.03 -0.04 0.03 0.02 -0.05 0.03 5 6 -0.04 0.01 0.03 -0.02 0.00 0.01 0.03 0.00 -0.01 6 6 0.02 0.03 0.03 -0.03 -0.04 -0.02 0.02 0.04 0.02 7 1 -0.11 -0.11 -0.33 0.13 0.11 0.40 -0.10 -0.11 -0.37 8 1 -0.19 -0.30 0.07 0.24 0.36 -0.08 -0.20 -0.36 0.07 9 1 0.42 -0.09 0.02 0.17 0.00 0.00 -0.21 0.04 0.00 10 1 0.10 -0.01 -0.41 0.03 -0.04 -0.15 -0.04 -0.01 0.20 11 1 0.05 0.03 0.00 -0.23 0.41 0.07 -0.21 0.47 0.08 12 1 -0.01 0.01 -0.01 -0.15 0.13 -0.43 -0.11 0.16 -0.47 13 1 -0.01 0.06 0.01 -0.01 -0.06 0.00 0.01 -0.01 0.01 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.22 0.35 0.08 -0.08 0.21 0.03 0.07 -0.13 -0.03 16 1 -0.10 0.13 -0.38 -0.06 0.05 -0.19 0.03 -0.05 0.14 34 35 36 A A A Frequencies -- 2991.2159 3031.6686 3039.7665 Red. masses -- 1.0723 1.0695 1.0836 Frc consts -- 5.6527 5.7913 5.8994 IR Inten -- 48.1450 15.7069 38.5530 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 0.01 2 6 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.01 -0.08 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 -0.02 -0.06 -0.01 -0.01 -0.02 7 1 -0.01 -0.01 0.01 0.14 0.24 -0.15 0.05 0.08 -0.05 8 1 -0.01 0.00 -0.05 0.13 0.05 0.87 0.04 0.02 0.27 9 1 0.00 0.00 -0.07 0.00 0.00 -0.11 0.00 0.00 -0.02 10 1 -0.04 0.01 -0.01 -0.07 0.00 -0.02 -0.06 0.01 -0.02 11 1 0.08 -0.07 0.97 0.00 0.00 0.02 0.01 -0.01 0.07 12 1 0.05 -0.14 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.00 0.01 -0.06 0.00 0.02 -0.31 0.00 -0.06 0.93 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 0.00 -0.04 -0.02 0.01 -0.14 16 1 0.00 0.00 0.00 0.01 -0.03 -0.01 0.02 -0.04 -0.02 37 38 39 A A A Frequencies -- 3049.7381 3068.8790 3087.8367 Red. masses -- 1.0605 1.0625 1.0952 Frc consts -- 5.8112 5.8956 6.1525 IR Inten -- 22.8519 8.5511 29.6999 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.04 -0.04 0.01 -0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.05 -0.01 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.03 6 6 -0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.03 -0.05 0.04 7 1 0.07 0.11 -0.06 0.12 0.21 -0.11 0.35 0.59 -0.32 8 1 -0.01 0.00 -0.03 -0.01 -0.01 -0.06 -0.03 -0.02 -0.18 9 1 0.03 0.00 0.73 0.00 0.00 -0.02 0.00 0.00 0.29 10 1 -0.62 0.06 -0.20 0.01 0.00 0.00 0.48 -0.05 0.14 11 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.05 12 1 0.03 -0.07 -0.04 0.00 0.00 0.00 0.00 -0.02 -0.01 13 1 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.00 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.11 -0.03 0.74 -0.02 0.01 -0.14 16 1 0.00 0.01 0.00 0.24 -0.47 -0.27 -0.07 0.14 0.08 40 41 42 A A A Frequencies -- 3095.4273 3119.3302 3125.2459 Red. masses -- 1.1027 1.1057 1.0937 Frc consts -- 6.2250 6.3390 6.2940 IR Inten -- 48.5684 25.2799 33.1703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.02 0.05 0.08 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.07 -0.05 5 6 -0.04 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 -0.01 6 6 0.01 0.03 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 7 1 -0.22 -0.37 0.20 0.03 0.05 -0.03 -0.01 -0.02 0.01 8 1 0.04 0.02 0.27 -0.02 -0.01 -0.12 0.00 0.00 0.02 9 1 0.01 0.01 0.58 0.00 0.00 -0.05 0.00 0.00 0.11 10 1 0.52 -0.05 0.15 -0.03 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 -0.01 0.06 0.00 0.00 -0.01 0.01 -0.02 0.16 12 1 0.03 -0.08 -0.04 -0.01 0.02 0.01 -0.27 0.84 0.41 13 1 0.00 0.00 0.01 0.00 0.01 -0.11 0.00 0.00 0.00 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.05 -0.10 0.04 -0.61 0.00 0.00 0.01 16 1 0.08 -0.16 -0.09 0.31 -0.61 -0.32 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 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 35 and mass 78.91834 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 163.98368 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.832821958.848422257.41015 X 1.00000 0.00257 -0.00165 Y -0.00259 0.99995 -0.00939 Z 0.00163 0.00939 0.99995 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21663 0.04422 0.03837 Rotational constants (GHZ): 4.51374 0.92133 0.79947 Zero-point vibrational energy 359680.1 (Joules/Mol) 85.96561 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 169.77 313.75 343.72 378.48 470.12 (Kelvin) 645.81 681.49 769.09 1050.76 1205.27 1225.08 1274.16 1310.43 1350.78 1459.56 1526.81 1545.05 1594.41 1636.83 1731.57 1779.31 1801.81 1864.94 1901.92 1961.97 1985.60 2009.33 2020.29 2059.67 2163.95 2173.96 2186.70 2203.39 4303.69 4361.89 4373.54 4387.89 4415.43 4442.70 4453.62 4488.01 4496.53 Zero-point correction= 0.136995 (Hartree/Particle) Thermal correction to Energy= 0.143778 Thermal correction to Enthalpy= 0.144722 Thermal correction to Gibbs Free Energy= 0.104927 Sum of electronic and zero-point Energies= -2842.739924 Sum of electronic and thermal Energies= -2842.733141 Sum of electronic and thermal Enthalpies= -2842.732196 Sum of electronic and thermal Free Energies= -2842.771992 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.222 25.257 83.757 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.192 Rotational 0.889 2.981 28.960 Vibrational 88.444 19.295 13.604 Vibration 1 0.608 1.934 3.133 Vibration 2 0.646 1.814 1.975 Vibration 3 0.657 1.781 1.811 Vibration 4 0.670 1.741 1.641 Vibration 5 0.710 1.622 1.276 Vibration 6 0.808 1.363 0.799 Vibration 7 0.830 1.308 0.727 Vibration 8 0.890 1.174 0.577 Q Log10(Q) Ln(Q) Total Bot 0.546071D-48 -48.262751 -111.129091 Total V=0 0.562867D+15 14.750405 33.964064 Vib (Bot) 0.138996D-61 -61.856999 -142.431003 Vib (Bot) 1 0.173266D+01 0.238713 0.549658 Vib (Bot) 2 0.907810D+00 -0.042005 -0.096720 Vib (Bot) 3 0.821189D+00 -0.085557 -0.197002 Vib (Bot) 4 0.737258D+00 -0.132380 -0.304817 Vib (Bot) 5 0.572970D+00 -0.241868 -0.556921 Vib (Bot) 6 0.382401D+00 -0.417481 -0.961285 Vib (Bot) 7 0.355012D+00 -0.449757 -1.035603 Vib (Bot) 8 0.297917D+00 -0.525904 -1.210939 Vib (V=0) 0.143271D+02 1.156158 2.662152 Vib (V=0) 1 0.230336D+01 0.362362 0.834369 Vib (V=0) 2 0.153640D+01 0.186503 0.429440 Vib (V=0) 3 0.146143D+01 0.164779 0.379417 Vib (V=0) 4 0.139081D+01 0.143269 0.329889 Vib (V=0) 5 0.126046D+01 0.100528 0.231474 Vib (V=0) 6 0.112947D+01 0.052874 0.121747 Vib (V=0) 7 0.111322D+01 0.046579 0.107253 Vib (V=0) 8 0.108203D+01 0.034238 0.078836 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.825384D+08 7.916656 18.228774 Rotational 0.475983D+06 5.677591 13.073137 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022579 0.000044622 -0.000014032 2 6 -0.000008039 0.000045762 -0.000038611 3 8 0.000052509 -0.000000817 0.000045046 4 6 -0.000042919 -0.000031812 -0.000016563 5 6 0.000005192 0.000007438 0.000006235 6 6 -0.000025570 -0.000040274 0.000019519 7 1 -0.000001748 0.000008927 0.000000456 8 1 0.000004595 0.000007504 -0.000000861 9 1 -0.000003801 -0.000001583 -0.000013673 10 1 0.000007972 -0.000001212 0.000006731 11 1 0.000004389 0.000015694 0.000003752 12 1 0.000001299 -0.000004620 -0.000006769 13 1 0.000009539 -0.000000211 -0.000009774 14 35 -0.000000485 -0.000026539 0.000008078 15 1 -0.000008450 -0.000002426 -0.000001499 16 1 -0.000017062 -0.000020454 0.000011966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052509 RMS 0.000020286 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032155 RMS 0.000009820 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 --- 0.00449 0.00507 0.00867 0.02091 0.02321 Eigenvalues --- 0.03933 0.03995 0.04102 0.04492 0.04916 Eigenvalues --- 0.05077 0.05683 0.06129 0.06492 0.06899 Eigenvalues --- 0.07069 0.08461 0.08528 0.10130 0.10341 Eigenvalues --- 0.10723 0.11269 0.14267 0.14734 0.18888 Eigenvalues --- 0.20383 0.23495 0.24697 0.25795 0.26435 Eigenvalues --- 0.28358 0.30181 0.31782 0.32707 0.33035 Eigenvalues --- 0.33228 0.33711 0.33808 0.34003 0.34340 Eigenvalues --- 0.35165 0.35902 Angle between quadratic step and forces= 57.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019025 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87800 -0.00001 0.00000 -0.00002 -0.00002 2.87798 R2 2.91312 -0.00003 0.00000 -0.00017 -0.00017 2.91296 R3 2.07109 0.00000 0.00000 0.00001 0.00001 2.07110 R4 2.06919 0.00001 0.00000 0.00004 0.00004 2.06923 R5 2.64697 0.00002 0.00000 0.00010 0.00010 2.64707 R6 2.07578 -0.00001 0.00000 -0.00003 -0.00003 2.07575 R7 3.74662 0.00002 0.00000 0.00017 0.00017 3.74680 R8 2.71229 -0.00003 0.00000 -0.00011 -0.00011 2.71218 R9 2.88893 0.00000 0.00000 -0.00002 -0.00002 2.88891 R10 2.08475 0.00001 0.00000 0.00005 0.00005 2.08480 R11 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R12 2.90248 0.00001 0.00000 0.00002 0.00002 2.90250 R13 2.07377 0.00000 0.00000 0.00001 0.00001 2.07378 R14 2.07356 0.00000 0.00000 0.00000 0.00000 2.07356 R15 2.07130 0.00000 0.00000 0.00000 0.00000 2.07130 R16 2.07794 0.00000 0.00000 0.00001 0.00001 2.07795 A1 1.90406 -0.00001 0.00000 -0.00001 -0.00001 1.90405 A2 1.88918 0.00000 0.00000 0.00002 0.00002 1.88919 A3 1.91943 -0.00001 0.00000 -0.00020 -0.00020 1.91923 A4 1.92467 0.00001 0.00000 0.00002 0.00002 1.92469 A5 1.94381 0.00002 0.00000 0.00030 0.00030 1.94411 A6 1.88189 -0.00001 0.00000 -0.00014 -0.00014 1.88176 A7 1.95870 0.00002 0.00000 0.00020 0.00020 1.95890 A8 1.95110 -0.00001 0.00000 -0.00008 -0.00008 1.95102 A9 1.92902 -0.00001 0.00000 -0.00008 -0.00008 1.92894 A10 1.93582 0.00000 0.00000 -0.00002 -0.00002 1.93580 A11 1.86352 -0.00002 0.00000 -0.00014 -0.00014 1.86337 A12 1.81864 0.00001 0.00000 0.00011 0.00011 1.81875 A13 1.94786 -0.00002 0.00000 -0.00010 -0.00010 1.94776 A14 1.94180 0.00001 0.00000 0.00017 0.00017 1.94198 A15 1.91083 0.00001 0.00000 0.00009 0.00009 1.91092 A16 1.83611 -0.00001 0.00000 -0.00004 -0.00004 1.83607 A17 1.92723 -0.00001 0.00000 -0.00007 -0.00007 1.92717 A18 1.95705 0.00000 0.00000 -0.00010 -0.00010 1.95695 A19 1.88788 0.00000 0.00000 -0.00006 -0.00006 1.88782 A20 1.92040 -0.00001 0.00000 -0.00002 -0.00002 1.92038 A21 1.89792 0.00001 0.00000 0.00011 0.00011 1.89803 A22 1.91421 -0.00001 0.00000 -0.00012 -0.00012 1.91409 A23 1.91762 0.00000 0.00000 -0.00009 -0.00009 1.91753 A24 1.93768 0.00001 0.00000 0.00013 0.00013 1.93781 A25 1.87510 0.00000 0.00000 -0.00002 -0.00002 1.87508 A26 1.92565 0.00000 0.00000 -0.00014 -0.00014 1.92551 A27 1.91871 0.00000 0.00000 0.00012 0.00012 1.91882 A28 1.90961 0.00000 0.00000 0.00013 0.00013 1.90974 A29 1.93659 0.00000 0.00000 -0.00001 -0.00001 1.93658 A30 1.91058 -0.00001 0.00000 -0.00003 -0.00003 1.91055 A31 1.86150 0.00000 0.00000 -0.00005 -0.00005 1.86145 D1 -1.00239 -0.00001 0.00000 -0.00004 -0.00004 -1.00243 D2 1.18546 0.00000 0.00000 0.00003 0.00003 1.18549 D3 -3.08049 0.00001 0.00000 0.00007 0.00007 -3.08042 D4 1.09225 0.00000 0.00000 -0.00001 -0.00001 1.09224 D5 -3.00308 0.00000 0.00000 0.00006 0.00006 -3.00302 D6 -0.98585 0.00001 0.00000 0.00010 0.00010 -0.98575 D7 -3.13906 -0.00002 0.00000 -0.00028 -0.00028 -3.13934 D8 -0.95121 -0.00001 0.00000 -0.00020 -0.00020 -0.95142 D9 1.06603 0.00000 0.00000 -0.00017 -0.00017 1.06586 D10 0.90350 0.00000 0.00000 0.00021 0.00021 0.90371 D11 3.04491 0.00000 0.00000 0.00018 0.00018 3.04510 D12 -1.19950 0.00000 0.00000 0.00026 0.00026 -1.19924 D13 -1.16911 0.00000 0.00000 0.00018 0.00018 -1.16893 D14 0.97230 0.00000 0.00000 0.00016 0.00016 0.97246 D15 3.01107 0.00000 0.00000 0.00023 0.00023 3.01130 D16 3.02545 -0.00001 0.00000 0.00015 0.00015 3.02560 D17 -1.11632 0.00000 0.00000 0.00012 0.00012 -1.11620 D18 0.92245 0.00000 0.00000 0.00020 0.00020 0.92264 D19 1.09002 0.00000 0.00000 -0.00038 -0.00038 1.08965 D20 -1.10617 0.00000 0.00000 -0.00041 -0.00041 -1.10658 D21 -3.07701 -0.00001 0.00000 -0.00045 -0.00045 -3.07746 D22 -1.06444 0.00001 0.00000 0.00035 0.00035 -1.06409 D23 1.07060 0.00001 0.00000 0.00045 0.00045 1.07105 D24 3.09572 0.00001 0.00000 0.00041 0.00041 3.09613 D25 0.96607 0.00001 0.00000 0.00009 0.00009 0.96616 D26 -1.13499 0.00001 0.00000 0.00014 0.00014 -1.13485 D27 3.10237 0.00001 0.00000 0.00017 0.00017 3.10254 D28 -1.15946 0.00000 0.00000 -0.00010 -0.00010 -1.15956 D29 3.02267 0.00000 0.00000 -0.00005 -0.00005 3.02261 D30 0.97684 0.00000 0.00000 -0.00003 -0.00003 0.97682 D31 3.01705 0.00000 0.00000 0.00009 0.00009 3.01714 D32 0.91599 0.00000 0.00000 0.00014 0.00014 0.91613 D33 -1.12983 0.00000 0.00000 0.00016 0.00016 -1.12967 D34 -0.89945 0.00000 0.00000 -0.00023 -0.00023 -0.89968 D35 -3.03035 -0.00001 0.00000 -0.00028 -0.00028 -3.03063 D36 1.20298 0.00000 0.00000 -0.00019 -0.00019 1.20279 D37 1.18968 0.00000 0.00000 -0.00017 -0.00017 1.18951 D38 -0.94122 0.00000 0.00000 -0.00021 -0.00021 -0.94144 D39 -2.99108 0.00001 0.00000 -0.00012 -0.00012 -2.99120 D40 -3.02182 0.00000 0.00000 -0.00016 -0.00016 -3.02199 D41 1.13046 0.00000 0.00000 -0.00021 -0.00021 1.13025 D42 -0.91940 0.00001 0.00000 -0.00012 -0.00012 -0.91952 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000588 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-3.947164D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.523 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5416 -DE/DX = 0.0 ! ! R3 R(1,15) 1.096 -DE/DX = 0.0 ! ! R4 R(1,16) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4007 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0985 -DE/DX = 0.0 ! ! R7 R(2,14) 1.9826 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5288 -DE/DX = 0.0 ! ! R10 R(4,11) 1.1032 -DE/DX = 0.0 ! ! R11 R(4,12) 1.093 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5359 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0974 -DE/DX = 0.0 ! ! R14 R(5,10) 1.0973 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0961 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.0944 -DE/DX = 0.0 ! ! A2 A(2,1,15) 108.2418 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.9752 -DE/DX = 0.0 ! ! A4 A(6,1,15) 110.2756 -DE/DX = 0.0 ! ! A5 A(6,1,16) 111.3723 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.8246 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.2252 -DE/DX = 0.0 ! ! A8 A(1,2,13) 111.7897 -DE/DX = 0.0 ! ! A9 A(1,2,14) 110.5248 -DE/DX = 0.0 ! ! A10 A(3,2,13) 110.9141 -DE/DX = 0.0 ! ! A11 A(3,2,14) 106.7718 -DE/DX = 0.0 ! ! A12 A(13,2,14) 104.2004 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.6042 -DE/DX = 0.0 ! ! A14 A(3,4,5) 111.2572 -DE/DX = 0.0 ! ! A15 A(3,4,11) 109.4824 -DE/DX = 0.0 ! ! A16 A(3,4,12) 105.2014 -DE/DX = 0.0 ! ! A17 A(5,4,11) 110.4223 -DE/DX = 0.0 ! ! A18 A(5,4,12) 112.1308 -DE/DX = 0.0 ! ! A19 A(11,4,12) 108.1676 -DE/DX = 0.0 ! ! A20 A(4,5,6) 110.0308 -DE/DX = 0.0 ! ! A21 A(4,5,9) 108.7428 -DE/DX = 0.0 ! ! A22 A(4,5,10) 109.6761 -DE/DX = 0.0 ! ! A23 A(6,5,9) 109.8713 -DE/DX = 0.0 ! ! A24 A(6,5,10) 111.0209 -DE/DX = 0.0 ! ! A25 A(9,5,10) 107.4353 -DE/DX = 0.0 ! ! A26 A(1,6,5) 110.3318 -DE/DX = 0.0 ! ! A27 A(1,6,7) 109.9339 -DE/DX = 0.0 ! ! A28 A(1,6,8) 109.4128 -DE/DX = 0.0 ! ! A29 A(5,6,7) 110.9584 -DE/DX = 0.0 ! ! A30 A(5,6,8) 109.4684 -DE/DX = 0.0 ! ! A31 A(7,6,8) 106.6561 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -57.4326 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 67.9219 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -176.4989 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) 62.5815 -DE/DX = 0.0 ! ! D5 D(15,1,2,13) -172.064 -DE/DX = 0.0 ! ! D6 D(15,1,2,14) -56.4848 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -179.855 -DE/DX = 0.0 ! ! D8 D(16,1,2,13) -54.5005 -DE/DX = 0.0 ! ! D9 D(16,1,2,14) 61.0788 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 51.7669 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 174.4608 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -68.7264 -DE/DX = 0.0 ! ! D13 D(15,1,6,5) -66.9852 -DE/DX = 0.0 ! ! D14 D(15,1,6,7) 55.7087 -DE/DX = 0.0 ! ! D15 D(15,1,6,8) 172.5215 -DE/DX = 0.0 ! ! D16 D(16,1,6,5) 173.3456 -DE/DX = 0.0 ! ! D17 D(16,1,6,7) -63.9606 -DE/DX = 0.0 ! ! D18 D(16,1,6,8) 52.8523 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 62.4538 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) -63.3789 -DE/DX = 0.0 ! ! D21 D(14,2,3,4) -176.2995 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -60.988 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 61.3408 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) 177.3716 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 55.3517 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -65.0301 -DE/DX = 0.0 ! ! D27 D(3,4,5,10) 177.7529 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) -66.4322 -DE/DX = 0.0 ! ! D29 D(11,4,5,9) 173.186 -DE/DX = 0.0 ! ! D30 D(11,4,5,10) 55.969 -DE/DX = 0.0 ! ! D31 D(12,4,5,6) 172.8642 -DE/DX = 0.0 ! ! D32 D(12,4,5,9) 52.4824 -DE/DX = 0.0 ! ! D33 D(12,4,5,10) -64.7345 -DE/DX = 0.0 ! ! D34 D(4,5,6,1) -51.5345 -DE/DX = 0.0 ! ! D35 D(4,5,6,7) -173.6263 -DE/DX = 0.0 ! ! D36 D(4,5,6,8) 68.9254 -DE/DX = 0.0 ! ! D37 D(9,5,6,1) 68.1636 -DE/DX = 0.0 ! ! D38 D(9,5,6,7) -53.9282 -DE/DX = 0.0 ! ! D39 D(9,5,6,8) -171.3764 -DE/DX = 0.0 ! ! D40 D(10,5,6,1) -173.1377 -DE/DX = 0.0 ! ! D41 D(10,5,6,7) 64.7705 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Sep 5 07:20:47 2017.