Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/135421/Gau-1981552.inp" -scrdir="/scratch/webmo-1704971/135421/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1981555. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 31-May-2024 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- C5H11Br 2-bromopentane ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 Br 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 2 A9 1 D8 0 H 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 3 D10 0 H 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.54 B5 1.09 B6 1.09 B7 1.09 B8 1.91 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 D1 180. D2 180. D3 180. D4 -60. D5 60. D6 -60. D7 60. D8 -60. D9 60. D10 120. D11 -120. D12 180. D13 -60. D14 60. 15 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,15) 1.09 estimate D2E/DX2 ! ! R3 R(1,16) 1.09 estimate D2E/DX2 ! ! R4 R(1,17) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,13) 1.09 estimate D2E/DX2 ! ! R7 R(2,14) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,11) 1.09 estimate D2E/DX2 ! ! R10 R(3,12) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.54 estimate D2E/DX2 ! ! R12 R(4,9) 1.91 estimate D2E/DX2 ! ! R13 R(4,10) 1.09 estimate D2E/DX2 ! ! R14 R(5,6) 1.09 estimate D2E/DX2 ! ! R15 R(5,7) 1.09 estimate D2E/DX2 ! ! R16 R(5,8) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(15,1,16) 109.4712 estimate D2E/DX2 ! ! A5 A(15,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(16,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,13) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,14) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,13) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,14) 109.4712 estimate D2E/DX2 ! ! A12 A(13,2,14) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,11) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,12) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,11) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,3,12) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,9) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,10) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,10) 109.4712 estimate D2E/DX2 ! ! A24 A(9,4,10) 109.4712 estimate D2E/DX2 ! ! A25 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A26 A(4,5,7) 109.4712 estimate D2E/DX2 ! ! A27 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A28 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A29 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A30 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,13) -60.0 estimate D2E/DX2 ! ! D3 D(15,1,2,14) 60.0 estimate D2E/DX2 ! ! D4 D(16,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(16,1,2,13) 60.0 estimate D2E/DX2 ! ! D6 D(16,1,2,14) 180.0 estimate D2E/DX2 ! ! D7 D(17,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(17,1,2,13) 180.0 estimate D2E/DX2 ! ! D9 D(17,1,2,14) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,11) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 60.0 estimate D2E/DX2 ! ! D13 D(13,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(13,2,3,11) 180.0 estimate D2E/DX2 ! ! D15 D(13,2,3,12) -60.0 estimate D2E/DX2 ! ! D16 D(14,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(14,2,3,11) 60.0 estimate D2E/DX2 ! ! D18 D(14,2,3,12) 180.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,9) -60.0 estimate D2E/DX2 ! ! D21 D(2,3,4,10) 60.0 estimate D2E/DX2 ! ! D22 D(11,3,4,5) 60.0 estimate D2E/DX2 ! ! D23 D(11,3,4,9) 180.0 estimate D2E/DX2 ! ! D24 D(11,3,4,10) -60.0 estimate D2E/DX2 ! ! D25 D(12,3,4,5) -60.0 estimate D2E/DX2 ! ! D26 D(12,3,4,9) 60.0 estimate D2E/DX2 ! ! D27 D(12,3,4,10) 180.0 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D29 D(3,4,5,7) -60.0 estimate D2E/DX2 ! ! D30 D(3,4,5,8) 60.0 estimate D2E/DX2 ! ! D31 D(9,4,5,6) 60.0 estimate D2E/DX2 ! ! D32 D(9,4,5,7) 180.0 estimate D2E/DX2 ! ! D33 D(9,4,5,8) -60.0 estimate D2E/DX2 ! ! D34 D(10,4,5,6) -60.0 estimate D2E/DX2 ! ! D35 D(10,4,5,7) 60.0 estimate D2E/DX2 ! ! D36 D(10,4,5,8) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 1.451926 0.000000 3.593333 5 6 0 2.903852 0.000000 4.106667 6 1 0 2.903852 0.000000 5.196667 7 1 0 3.417683 -0.889981 3.743333 8 1 0 3.417683 0.889981 3.743333 9 35 0 0.551543 1.559508 4.230000 10 1 0 0.938095 -0.889981 3.956667 11 1 0 1.965757 -0.889981 1.690000 12 1 0 1.965757 0.889981 1.690000 13 1 0 -0.513831 0.889981 1.903333 14 1 0 -0.513831 -0.889981 1.903333 15 1 0 -1.027662 0.000000 -0.363333 16 1 0 0.513831 0.889981 -0.363333 17 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.875582 2.514809 1.540000 0.000000 5 C 5.029619 3.875582 2.514809 1.540000 0.000000 6 H 5.952957 4.669429 3.462461 2.163046 1.090000 7 H 5.146374 4.162607 2.740870 2.163046 1.090000 8 H 5.146374 4.162607 2.740870 2.163046 1.090000 9 Br 4.541934 3.157905 2.825001 1.910000 2.825001 10 H 4.162607 2.740870 2.163046 1.090000 2.163046 11 H 2.740870 2.163046 1.090000 2.163046 2.740870 12 H 2.740870 2.163046 1.090000 2.163046 2.740870 13 H 2.163046 1.090000 2.163046 2.740870 4.162607 14 H 2.163046 1.090000 2.163046 2.740870 4.162607 15 H 1.090000 2.163046 3.462461 4.669429 5.952957 16 H 1.090000 2.163046 2.740870 4.162607 5.146374 17 H 1.090000 2.163046 2.740870 4.162607 5.146374 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779963 0.000000 9 Br 2.983264 3.801526 2.983264 0.000000 10 H 2.488748 2.488748 3.059760 2.494821 0.000000 11 H 3.737486 2.514809 3.080996 3.801526 2.488748 12 H 3.737486 3.080996 2.514809 2.983264 3.059760 13 H 4.828941 4.691553 4.340783 2.645121 3.080996 14 H 4.828941 4.340783 4.691553 3.542372 2.514809 15 H 6.809581 6.117015 6.117015 5.101438 4.828941 16 H 6.117015 5.335291 5.029619 4.642025 4.691553 17 H 6.117015 5.029619 5.335291 5.205779 4.340783 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 H 3.059760 2.488748 0.000000 14 H 2.488748 3.059760 1.779963 0.000000 15 H 3.737486 3.737486 2.488748 2.488748 0.000000 16 H 3.080996 2.514809 2.488748 3.059760 1.779963 17 H 2.514809 3.080996 3.059760 2.488748 1.779963 16 17 16 H 0.000000 17 H 1.779963 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.311610 -0.362693 -0.216662 2 6 0 1.891924 -0.354464 0.380015 3 6 0 1.110977 0.853569 -0.169874 4 6 0 -0.308709 0.861798 0.426803 5 6 0 -1.089656 2.069830 -0.123087 6 1 0 -2.094498 2.075654 0.299237 7 1 0 -0.574905 2.990638 0.151222 8 1 0 -1.152312 1.998235 -1.208927 9 35 0 -1.210703 -0.751728 -0.053866 10 1 0 -0.246053 0.933393 1.512643 11 1 0 1.625728 1.774376 0.104434 12 1 0 1.048321 0.781973 -1.255714 13 1 0 1.377174 -1.275271 0.105707 14 1 0 1.954580 -0.282868 1.465855 15 1 0 3.864359 -1.217729 0.172545 16 1 0 3.248954 -0.434288 -1.302502 17 1 0 3.826361 0.558115 0.057646 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2707516 1.3000729 0.9832619 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 267 primitive gaussians, 127 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 431.5512499794 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T EigKep= 7.42D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=34112448. 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) = -2768.87331739 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0064 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.89298 -61.85522 -56.37560 -56.37191 -56.37184 Alpha occ. eigenvalues -- -10.23932 -10.18817 -10.18476 -10.17652 -10.17079 Alpha occ. eigenvalues -- -8.56662 -6.51994 -6.50782 -6.50767 -2.63578 Alpha occ. eigenvalues -- -2.63229 -2.63218 -2.62250 -2.62249 -0.83971 Alpha occ. eigenvalues -- -0.77102 -0.72469 -0.68224 -0.59651 -0.57621 Alpha occ. eigenvalues -- -0.48424 -0.44992 -0.44113 -0.41671 -0.40021 Alpha occ. eigenvalues -- -0.38965 -0.36838 -0.35203 -0.34018 -0.33751 Alpha occ. eigenvalues -- -0.31628 -0.26950 -0.26410 Alpha virt. eigenvalues -- 0.02593 0.08796 0.10768 0.12012 0.14710 Alpha virt. eigenvalues -- 0.15778 0.16582 0.17127 0.17146 0.18484 Alpha virt. eigenvalues -- 0.19717 0.20674 0.21038 0.22630 0.25348 Alpha virt. eigenvalues -- 0.25846 0.31404 0.42847 0.43167 0.45648 Alpha virt. eigenvalues -- 0.47013 0.47625 0.49855 0.52348 0.53400 Alpha virt. eigenvalues -- 0.55350 0.56190 0.57215 0.58632 0.64275 Alpha virt. eigenvalues -- 0.64940 0.68487 0.70603 0.71892 0.76336 Alpha virt. eigenvalues -- 0.79218 0.81163 0.84965 0.86938 0.88946 Alpha virt. eigenvalues -- 0.90046 0.90465 0.91716 0.93548 0.94176 Alpha virt. eigenvalues -- 0.95260 0.96582 0.97510 0.99526 1.00790 Alpha virt. eigenvalues -- 1.09531 1.15915 1.36243 1.42342 1.44428 Alpha virt. eigenvalues -- 1.45615 1.53451 1.57203 1.60785 1.73496 Alpha virt. eigenvalues -- 1.80321 1.83413 1.85315 1.90708 1.95768 Alpha virt. eigenvalues -- 1.97728 1.98596 2.00821 2.01572 2.08178 Alpha virt. eigenvalues -- 2.21467 2.22861 2.23566 2.30600 2.30827 Alpha virt. eigenvalues -- 2.36319 2.42191 2.42669 2.53791 2.54790 Alpha virt. eigenvalues -- 2.70729 2.79851 4.12057 4.20894 4.31554 Alpha virt. eigenvalues -- 4.40005 4.54377 8.65831 73.54718 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.067507 0.365711 -0.048529 0.004695 -0.000146 0.000002 2 C 0.365711 4.996544 0.387164 -0.046087 0.004821 -0.000170 3 C -0.048529 0.387164 5.066473 0.361203 -0.050747 0.005177 4 C 0.004695 -0.046087 0.361203 4.976804 0.359639 -0.030967 5 C -0.000146 0.004821 -0.050747 0.359639 5.134036 0.370211 6 H 0.000002 -0.000170 0.005177 -0.030967 0.370211 0.553261 7 H -0.000007 -0.000013 -0.003195 -0.029112 0.357530 -0.027744 8 H -0.000002 0.000033 -0.006931 -0.034424 0.376908 -0.027375 9 Br 0.000456 -0.020488 -0.060460 0.266617 -0.062637 0.000197 10 H -0.000043 -0.004868 -0.045997 0.371393 -0.044823 -0.003116 11 H -0.003064 -0.037218 0.360104 -0.031716 -0.003505 -0.000066 12 H -0.003728 -0.037695 0.370933 -0.037985 -0.005201 -0.000017 13 H -0.034516 0.382217 -0.038323 -0.008298 0.000201 0.000002 14 H -0.038178 0.377197 -0.042788 -0.003357 0.000078 0.000002 15 H 0.373210 -0.030417 0.004696 -0.000173 0.000002 -0.000000 16 H 0.380312 -0.036137 -0.005580 0.000106 0.000001 0.000000 17 H 0.378114 -0.035963 -0.005357 -0.000003 -0.000005 0.000000 7 8 9 10 11 12 1 C -0.000007 -0.000002 0.000456 -0.000043 -0.003064 -0.003728 2 C -0.000013 0.000033 -0.020488 -0.004868 -0.037218 -0.037695 3 C -0.003195 -0.006931 -0.060460 -0.045997 0.360104 0.370933 4 C -0.029112 -0.034424 0.266617 0.371393 -0.031716 -0.037985 5 C 0.357530 0.376908 -0.062637 -0.044823 -0.003505 -0.005201 6 H -0.027744 -0.027375 0.000197 -0.003116 -0.000066 -0.000017 7 H 0.575019 -0.028143 0.005763 -0.001667 0.003712 -0.000120 8 H -0.028143 0.547695 -0.000138 0.005375 -0.000153 0.005471 9 Br 0.005763 -0.000138 35.035455 -0.044679 0.005505 -0.000209 10 H -0.001667 0.005375 -0.044679 0.588877 -0.002347 0.005923 11 H 0.003712 -0.000153 0.005505 -0.002347 0.598004 -0.033783 12 H -0.000120 0.005471 -0.000209 0.005923 -0.033783 0.582922 13 H -0.000011 0.000011 0.015650 -0.000066 0.005297 -0.004558 14 H -0.000004 0.000008 0.000136 0.005604 -0.004631 0.005663 15 H 0.000000 0.000000 0.000024 0.000001 -0.000023 -0.000014 16 H 0.000000 -0.000002 0.000071 0.000009 -0.000348 0.005204 17 H 0.000001 0.000001 -0.000021 0.000006 0.004852 -0.000362 13 14 15 16 17 1 C -0.034516 -0.038178 0.373210 0.380312 0.378114 2 C 0.382217 0.377197 -0.030417 -0.036137 -0.035963 3 C -0.038323 -0.042788 0.004696 -0.005580 -0.005357 4 C -0.008298 -0.003357 -0.000173 0.000106 -0.000003 5 C 0.000201 0.000078 0.000002 0.000001 -0.000005 6 H 0.000002 0.000002 -0.000000 0.000000 0.000000 7 H -0.000011 -0.000004 0.000000 0.000000 0.000001 8 H 0.000011 0.000008 0.000000 -0.000002 0.000001 9 Br 0.015650 0.000136 0.000024 0.000071 -0.000021 10 H -0.000066 0.005604 0.000001 0.000009 0.000006 11 H 0.005297 -0.004631 -0.000023 -0.000348 0.004852 12 H -0.004558 0.005663 -0.000014 0.005204 -0.000362 13 H 0.552745 -0.033692 -0.002397 -0.004177 0.004804 14 H -0.033692 0.605076 -0.002621 0.005312 -0.004569 15 H -0.002397 -0.002621 0.572513 -0.028972 -0.029710 16 H -0.004177 0.005312 -0.028972 0.571793 -0.031671 17 H 0.004804 -0.004569 -0.029710 -0.031671 0.581133 Mulliken charges: 1 1 C -0.441794 2 C -0.264630 3 C -0.247844 4 C -0.118334 5 C -0.436365 6 H 0.160604 7 H 0.147991 8 H 0.161668 9 Br -0.141243 10 H 0.170419 11 H 0.139381 12 H 0.147555 13 H 0.165111 14 H 0.130764 15 H 0.143882 16 H 0.144081 17 H 0.138751 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015080 2 C 0.031245 3 C 0.039093 4 C 0.052085 5 C 0.033899 9 Br -0.141243 Electronic spatial extent (au): = 1196.1870 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9463 Y= 1.4934 Z= 0.3584 Tot= 1.8039 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.5088 YY= -50.1856 ZZ= -51.0864 XY= -0.4529 XZ= 0.2641 YZ= 0.9225 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9152 YY= 1.4080 ZZ= 0.5072 XY= -0.4529 XZ= 0.2641 YZ= 0.9225 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.2112 YYY= -23.4495 ZZZ= -1.2853 XYY= -13.2558 XXY= -7.4203 XXZ= 0.9174 XZZ= -12.3062 YZZ= -6.4893 YYZ= -0.2291 XYZ= -0.7117 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1025.3138 YYYY= -407.1577 ZZZZ= -104.6237 XXXY= 30.8535 XXXZ= 9.3809 YYYX= 35.4657 YYYZ= 5.9418 ZZZX= 1.5183 ZZZY= 1.9549 XXYY= -227.3595 XXZZ= -184.9026 YYZZ= -88.0437 XXYZ= 2.7440 YYXZ= 3.4458 ZZXY= 8.5672 N-N= 4.315512499794D+02 E-N=-7.452378241391D+03 KE= 2.751300447775D+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 -0.006149887 -0.001044206 0.013528935 2 6 0.014928626 0.000511734 -0.021619225 3 6 -0.027749543 0.002985456 0.014568239 4 6 0.037253346 -0.019002849 -0.019273776 5 6 -0.014019312 0.001973092 0.004267045 6 1 0.004557325 0.000239159 0.002927636 7 1 0.002693660 -0.003211954 -0.000743146 8 1 0.003263897 0.001538290 0.000566488 9 35 -0.011657055 0.018766605 0.015345091 10 1 -0.005561428 0.001961226 0.003279948 11 1 0.004445125 -0.003395981 -0.000400818 12 1 0.004369965 0.001972836 -0.001696181 13 1 -0.002608722 -0.001026398 0.001885784 14 1 -0.004098594 -0.002286781 0.003605447 15 1 -0.001740105 0.000022684 -0.006001775 16 1 0.001021317 0.001946916 -0.004742658 17 1 0.001051386 -0.001949828 -0.005497034 ------------------------------------------------------------------- Cartesian Forces: Max 0.037253346 RMS 0.010172903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027628697 RMS 0.005685534 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.03840 Eigenvalues --- 0.03840 0.04556 0.04896 0.04896 0.05255 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.07655 Eigenvalues --- 0.07655 0.08673 0.11701 0.11701 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16074 0.17771 0.21948 0.21948 0.23246 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 RFO step: Lambda=-1.51967918D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09677801 RMS(Int)= 0.00312603 Iteration 2 RMS(Cart)= 0.00458723 RMS(Int)= 0.00082633 Iteration 3 RMS(Cart)= 0.00001329 RMS(Int)= 0.00082629 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00082629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00271 0.00000 0.00903 0.00903 2.91921 R2 2.05980 0.00364 0.00000 0.01002 0.01002 2.06982 R3 2.05980 0.00365 0.00000 0.01005 0.01005 2.06985 R4 2.05980 0.00392 0.00000 0.01079 0.01079 2.07059 R5 2.91018 0.00401 0.00000 0.01335 0.01335 2.92353 R6 2.05980 0.00102 0.00000 0.00281 0.00281 2.06261 R7 2.05980 0.00500 0.00000 0.01376 0.01376 2.07357 R8 2.91018 0.00637 0.00000 0.02121 0.02121 2.93139 R9 2.05980 0.00500 0.00000 0.01377 0.01377 2.07357 R10 2.05980 0.00424 0.00000 0.01166 0.01166 2.07146 R11 2.91018 -0.00097 0.00000 -0.00322 -0.00322 2.90696 R12 3.60938 0.02593 0.00000 0.13444 0.13444 3.74381 R13 2.05980 0.00211 0.00000 0.00582 0.00582 2.06562 R14 2.05980 0.00293 0.00000 0.00806 0.00806 2.06786 R15 2.05980 0.00414 0.00000 0.01139 0.01139 2.07119 R16 2.05980 0.00261 0.00000 0.00717 0.00717 2.06697 A1 1.91063 0.00571 0.00000 0.03319 0.03277 1.94341 A2 1.91063 0.00334 0.00000 0.01832 0.01805 1.92869 A3 1.91063 0.00461 0.00000 0.02646 0.02609 1.93672 A4 1.91063 -0.00457 0.00000 -0.02639 -0.02669 1.88394 A5 1.91063 -0.00493 0.00000 -0.02666 -0.02715 1.88348 A6 1.91063 -0.00416 0.00000 -0.02492 -0.02512 1.88551 A7 1.91063 0.00996 0.00000 0.05168 0.05133 1.96196 A8 1.91063 -0.00220 0.00000 -0.00109 -0.00149 1.90915 A9 1.91063 -0.00235 0.00000 -0.00581 -0.00589 1.90475 A10 1.91063 -0.00237 0.00000 -0.00346 -0.00397 1.90667 A11 1.91063 -0.00287 0.00000 -0.01088 -0.01111 1.89952 A12 1.91063 -0.00016 0.00000 -0.03044 -0.03063 1.88001 A13 1.91063 0.02763 0.00000 0.13119 0.13011 2.04074 A14 1.91063 -0.00807 0.00000 -0.03773 -0.03562 1.87501 A15 1.91063 -0.00551 0.00000 0.00732 0.00482 1.91546 A16 1.91063 -0.00972 0.00000 -0.05657 -0.05594 1.85470 A17 1.91063 -0.00764 0.00000 -0.01505 -0.01933 1.89130 A18 1.91063 0.00331 0.00000 -0.02915 -0.03069 1.87994 A19 1.91063 0.00644 0.00000 0.04402 0.04322 1.95386 A20 1.91063 0.00651 0.00000 0.05595 0.05592 1.96655 A21 1.91063 -0.00299 0.00000 -0.00973 -0.00921 1.90142 A22 1.91063 -0.00660 0.00000 -0.02328 -0.02575 1.88488 A23 1.91063 -0.00065 0.00000 -0.01138 -0.01171 1.89892 A24 1.91063 -0.00272 0.00000 -0.05558 -0.05599 1.85464 A25 1.91063 0.00604 0.00000 0.03609 0.03587 1.94650 A26 1.91063 -0.00024 0.00000 -0.00279 -0.00280 1.90783 A27 1.91063 0.00251 0.00000 0.01412 0.01393 1.92456 A28 1.91063 -0.00284 0.00000 -0.01585 -0.01589 1.89474 A29 1.91063 -0.00384 0.00000 -0.01910 -0.01949 1.89115 A30 1.91063 -0.00162 0.00000 -0.01246 -0.01243 1.89820 D1 3.14159 -0.00012 0.00000 -0.00244 -0.00243 3.13916 D2 -1.04720 0.00172 0.00000 0.02430 0.02442 -1.02277 D3 1.04720 -0.00126 0.00000 -0.01720 -0.01718 1.03001 D4 -1.04720 -0.00018 0.00000 -0.00322 -0.00323 -1.05043 D5 1.04720 0.00167 0.00000 0.02352 0.02362 1.07082 D6 3.14159 -0.00132 0.00000 -0.01798 -0.01799 3.12361 D7 1.04720 -0.00040 0.00000 -0.00632 -0.00643 1.04076 D8 3.14159 0.00144 0.00000 0.02042 0.02042 -3.12117 D9 -1.04720 -0.00154 0.00000 -0.02108 -0.02119 -1.06839 D10 3.14159 0.00175 0.00000 0.04203 0.04295 -3.09864 D11 -1.04720 0.00182 0.00000 0.02997 0.03000 -1.01720 D12 1.04720 -0.00243 0.00000 -0.02436 -0.02513 1.02206 D13 1.04720 -0.00019 0.00000 0.01383 0.01469 1.06189 D14 3.14159 -0.00012 0.00000 0.00177 0.00173 -3.13986 D15 -1.04720 -0.00438 0.00000 -0.05255 -0.05340 -1.10060 D16 -1.04720 0.00321 0.00000 0.05989 0.06071 -0.98649 D17 1.04720 0.00328 0.00000 0.04784 0.04775 1.09495 D18 3.14159 -0.00098 0.00000 -0.00649 -0.00738 3.13422 D19 3.14159 -0.00209 0.00000 -0.09836 -0.09966 3.04193 D20 -1.04720 -0.00223 0.00000 -0.06566 -0.06543 -1.11263 D21 1.04720 -0.00340 0.00000 -0.10542 -0.10620 0.94100 D22 1.04720 -0.00317 0.00000 -0.09784 -0.09755 0.94965 D23 3.14159 -0.00332 0.00000 -0.06514 -0.06332 3.07827 D24 -1.04720 -0.00449 0.00000 -0.10490 -0.10409 -1.15129 D25 -1.04720 0.00340 0.00000 -0.01828 -0.01932 -1.06652 D26 1.04720 0.00326 0.00000 0.01442 0.01491 1.06211 D27 3.14159 0.00209 0.00000 -0.02534 -0.02586 3.11573 D28 3.14159 0.00278 0.00000 0.02437 0.02420 -3.11740 D29 -1.04720 0.00285 0.00000 0.02535 0.02511 -1.02209 D30 1.04720 0.00225 0.00000 0.01702 0.01665 1.06385 D31 1.04720 -0.00510 0.00000 -0.05685 -0.05616 0.99104 D32 3.14159 -0.00503 0.00000 -0.05587 -0.05525 3.08634 D33 -1.04720 -0.00563 0.00000 -0.06420 -0.06371 -1.11091 D34 -1.04720 0.00267 0.00000 0.03244 0.03219 -1.01501 D35 1.04720 0.00274 0.00000 0.03342 0.03310 1.08030 D36 3.14159 0.00214 0.00000 0.02509 0.02464 -3.11695 Item Value Threshold Converged? Maximum Force 0.027629 0.000450 NO RMS Force 0.005686 0.000300 NO Maximum Displacement 0.470153 0.001800 NO RMS Displacement 0.096580 0.001200 NO Predicted change in Energy=-8.699508D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006657 -0.037390 -0.064419 2 6 0 -0.034654 -0.000799 1.479675 3 6 0 1.383748 0.063999 2.093965 4 6 0 1.480292 0.045621 3.642072 5 6 0 2.938522 -0.027705 4.126377 6 1 0 2.997531 -0.064895 5.218417 7 1 0 3.410279 -0.929951 3.720574 8 1 0 3.496990 0.847003 3.780853 9 35 0 0.636441 1.630782 4.478794 10 1 0 0.939034 -0.825144 4.021052 11 1 0 1.935280 -0.816550 1.741146 12 1 0 1.906441 0.954453 1.725898 13 1 0 -0.610168 0.865362 1.811172 14 1 0 -0.541028 -0.900387 1.851637 15 1 0 -1.018687 -0.085563 -0.480547 16 1 0 0.478731 0.860960 -0.460765 17 1 0 0.548316 -0.910268 -0.425903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544781 0.000000 3 C 2.569461 1.547067 0.000000 4 C 3.994494 2.640678 1.551224 0.000000 5 C 5.122201 3.980644 2.560552 1.538298 0.000000 6 H 6.077356 4.814192 3.518964 2.190683 1.094265 7 H 5.176706 4.213373 2.782197 2.163967 1.096029 8 H 5.276723 4.299616 2.815044 2.174521 1.093795 9 Br 4.882331 3.479532 2.949693 1.981142 2.859082 10 H 4.266845 2.843627 2.168413 1.093078 2.155216 11 H 2.763743 2.148129 1.097286 2.136323 2.705198 12 H 2.801594 2.177379 1.096170 2.163169 2.791437 13 H 2.167263 1.091486 2.167454 2.897274 4.330236 14 H 2.168314 1.097283 2.166456 2.861176 4.247739 15 H 1.095303 2.194988 3.524511 4.822665 6.073434 16 H 1.095319 2.184375 2.825039 4.301299 5.280357 17 H 1.095711 2.190483 2.827875 4.281440 5.216824 6 7 8 9 10 6 H 0.000000 7 H 1.778262 0.000000 8 H 1.774150 1.780090 0.000000 9 Br 2.999518 3.850510 3.046994 0.000000 10 H 2.499814 2.491651 3.065438 2.516478 0.000000 11 H 3.712785 2.471157 3.060515 3.895014 2.488083 12 H 3.798320 3.129095 2.600813 3.106245 3.061139 13 H 5.048781 4.799266 4.555077 3.042385 3.184558 14 H 4.955265 4.371113 4.804252 3.833433 2.627281 15 H 6.971988 6.162641 6.278578 5.502759 4.964277 16 H 6.281295 5.411555 5.205901 5.001674 4.810562 17 H 6.210608 5.038302 5.429500 5.524559 4.464898 11 12 13 14 15 11 H 0.000000 12 H 1.771303 0.000000 13 H 3.051727 2.519629 0.000000 14 H 2.480190 3.073491 1.767566 0.000000 15 H 3.767782 3.808728 2.514582 2.516183 0.000000 16 H 3.127936 2.613158 2.519408 3.080496 1.771597 17 H 2.574598 3.154669 3.082118 2.524670 1.771616 16 17 16 H 0.000000 17 H 1.772937 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.497953 -0.415796 -0.216424 2 6 0 2.069496 -0.428425 0.371537 3 6 0 1.199498 0.731740 -0.167478 4 6 0 -0.239038 0.853387 0.400071 5 6 0 -0.950963 2.120256 -0.104474 6 1 0 -1.955774 2.211821 0.319066 7 1 0 -0.368742 3.002696 0.184662 8 1 0 -1.037435 2.097612 -1.194610 9 35 0 -1.372909 -0.707032 -0.051981 10 1 0 -0.188122 0.888890 1.491385 11 1 0 1.709759 1.669857 0.084725 12 1 0 1.135631 0.670121 -1.260049 13 1 0 1.588471 -1.379055 0.134348 14 1 0 2.129587 -0.348080 1.464224 15 1 0 4.098934 -1.242062 0.178283 16 1 0 3.464910 -0.513458 -1.306879 17 1 0 4.012934 0.520794 0.024773 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3406789 1.1280523 0.8851146 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 267 primitive gaussians, 127 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 417.5719592556 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T EigKep= 7.46D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135421/Gau-1981555.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999764 -0.001451 -0.001784 0.021613 Ang= -2.49 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=34110905. 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) = -2768.87919747 A.U. after 12 cycles NFock= 12 Conv=0.81D-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 0.001332749 0.000419998 0.007572880 2 6 0.006721700 -0.000444178 -0.002003753 3 6 -0.008054332 0.003940544 0.006177766 4 6 0.011236510 -0.011910818 -0.010991846 5 6 -0.006258142 0.002500884 -0.001781537 6 1 -0.000622948 0.000067820 -0.000611672 7 1 0.000741421 -0.000517010 -0.000274992 8 1 0.001320356 0.000002744 0.000020236 9 35 -0.003692104 0.001198981 -0.001669301 10 1 -0.004227565 0.003311049 0.002603263 11 1 0.003491678 -0.000334618 0.000357381 12 1 0.001244408 0.000005584 -0.001392787 13 1 -0.002268003 0.001355027 0.002400000 14 1 -0.001565265 0.000382809 0.001198573 15 1 -0.000103664 0.000040105 0.000556198 16 1 0.000325548 0.000264727 -0.001246989 17 1 0.000377651 -0.000283648 -0.000913420 ------------------------------------------------------------------- Cartesian Forces: Max 0.011910818 RMS 0.003853886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012709038 RMS 0.002617407 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.88D-03 DEPred=-8.70D-03 R= 6.76D-01 TightC=F SS= 1.41D+00 RLast= 3.78D-01 DXNew= 5.0454D-01 1.1327D+00 Trust test= 6.76D-01 RLast= 3.78D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00255 0.03182 Eigenvalues --- 0.03498 0.04103 0.04720 0.04800 0.04856 Eigenvalues --- 0.05409 0.05450 0.05489 0.05657 0.08183 Eigenvalues --- 0.08845 0.09238 0.12112 0.12617 0.15183 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16062 Eigenvalues --- 0.16751 0.17656 0.21951 0.23002 0.23798 Eigenvalues --- 0.28492 0.28519 0.28519 0.34073 0.34390 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.36258 RFO step: Lambda=-2.28300478D-03 EMin= 2.36814131D-03 Quartic linear search produced a step of -0.14273. Iteration 1 RMS(Cart)= 0.04770172 RMS(Int)= 0.00099375 Iteration 2 RMS(Cart)= 0.00133162 RMS(Int)= 0.00024057 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00024057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91921 -0.00594 -0.00129 -0.01492 -0.01620 2.90301 R2 2.06982 -0.00012 -0.00143 0.00282 0.00139 2.07121 R3 2.06985 0.00081 -0.00143 0.00511 0.00367 2.07352 R4 2.07059 0.00072 -0.00154 0.00510 0.00356 2.07416 R5 2.92353 -0.00750 -0.00191 -0.01822 -0.02013 2.90341 R6 2.06261 0.00300 -0.00040 0.00821 0.00780 2.07041 R7 2.07357 0.00082 -0.00196 0.00626 0.00430 2.07786 R8 2.93139 -0.01271 -0.00303 -0.03133 -0.03436 2.89703 R9 2.07357 0.00191 -0.00197 0.00894 0.00697 2.08054 R10 2.07146 0.00107 -0.00166 0.00622 0.00456 2.07602 R11 2.90696 -0.00550 0.00046 -0.01739 -0.01693 2.89003 R12 3.74381 0.00183 -0.01919 0.04954 0.03035 3.77417 R13 2.06562 0.00036 -0.00083 0.00268 0.00185 2.06747 R14 2.06786 -0.00065 -0.00115 0.00092 -0.00023 2.06763 R15 2.07119 0.00085 -0.00163 0.00560 0.00398 2.07517 R16 2.06697 0.00067 -0.00102 0.00386 0.00284 2.06981 A1 1.94341 -0.00125 -0.00468 0.00222 -0.00239 1.94101 A2 1.92869 0.00148 -0.00258 0.01382 0.01124 1.93993 A3 1.93672 0.00095 -0.00372 0.01311 0.00940 1.94612 A4 1.88394 -0.00021 0.00381 -0.00984 -0.00599 1.87796 A5 1.88348 -0.00000 0.00388 -0.00958 -0.00563 1.87785 A6 1.88551 -0.00103 0.00359 -0.01124 -0.00770 1.87781 A7 1.96196 -0.00220 -0.00733 0.00941 0.00211 1.96407 A8 1.90915 0.00137 0.00021 0.00731 0.00758 1.91673 A9 1.90475 0.00098 0.00084 0.00542 0.00626 1.91100 A10 1.90667 0.00027 0.00057 -0.00287 -0.00226 1.90441 A11 1.89952 0.00089 0.00159 0.00136 0.00295 1.90247 A12 1.88001 -0.00130 0.00437 -0.02209 -0.01769 1.86232 A13 2.04074 -0.00837 -0.01857 0.00690 -0.01149 2.02925 A14 1.87501 0.00458 0.00508 0.01889 0.02367 1.89868 A15 1.91546 0.00180 -0.00069 0.00160 0.00125 1.91670 A16 1.85470 0.00097 0.00798 -0.01474 -0.00677 1.84793 A17 1.89130 0.00336 0.00276 0.00166 0.00502 1.89632 A18 1.87994 -0.00211 0.00438 -0.01693 -0.01236 1.86758 A19 1.95386 0.00203 -0.00617 0.02690 0.02025 1.97411 A20 1.96655 -0.00601 -0.00798 -0.02584 -0.03376 1.93279 A21 1.90142 0.00144 0.00132 0.01782 0.01788 1.91930 A22 1.88488 0.00352 0.00368 0.00259 0.00699 1.89187 A23 1.89892 0.00063 0.00167 0.02842 0.02928 1.92820 A24 1.85464 -0.00163 0.00799 -0.05222 -0.04413 1.81051 A25 1.94650 -0.00123 -0.00512 0.00373 -0.00137 1.94514 A26 1.90783 0.00043 0.00040 0.00109 0.00148 1.90932 A27 1.92456 0.00170 -0.00199 0.01400 0.01203 1.93659 A28 1.89474 0.00018 0.00227 -0.00553 -0.00326 1.89148 A29 1.89115 -0.00019 0.00278 -0.00649 -0.00366 1.88748 A30 1.89820 -0.00092 0.00177 -0.00744 -0.00569 1.89251 D1 3.13916 0.00014 0.00035 0.00106 0.00140 3.14057 D2 -1.02277 -0.00002 -0.00349 0.00879 0.00530 -1.01748 D3 1.03001 -0.00023 0.00245 -0.01051 -0.00807 1.02195 D4 -1.05043 0.00004 0.00046 -0.00066 -0.00022 -1.05065 D5 1.07082 -0.00012 -0.00337 0.00707 0.00367 1.07449 D6 3.12361 -0.00033 0.00257 -0.01223 -0.00969 3.11392 D7 1.04076 0.00034 0.00092 0.00284 0.00380 1.04456 D8 -3.12117 0.00019 -0.00291 0.01057 0.00769 -3.11349 D9 -1.06839 -0.00003 0.00302 -0.00873 -0.00567 -1.07406 D10 -3.09864 0.00006 -0.00613 -0.01140 -0.01765 -3.11628 D11 -1.01720 -0.00062 -0.00428 -0.01170 -0.01603 -1.03323 D12 1.02206 0.00041 0.00359 -0.02037 -0.01667 1.00540 D13 1.06189 -0.00042 -0.00210 -0.02492 -0.02710 1.03478 D14 -3.13986 -0.00109 -0.00025 -0.02522 -0.02549 3.11784 D15 -1.10060 -0.00006 0.00762 -0.03388 -0.02613 -1.12672 D16 -0.98649 0.00048 -0.00867 0.00244 -0.00632 -0.99281 D17 1.09495 -0.00019 -0.00682 0.00214 -0.00470 1.09025 D18 3.13422 0.00084 0.00105 -0.00653 -0.00534 3.12887 D19 3.04193 0.00141 0.01422 0.06682 0.08144 3.12337 D20 -1.11263 0.00311 0.00934 0.07122 0.08042 -1.03221 D21 0.94100 -0.00162 0.01516 0.00231 0.01752 0.95852 D22 0.94965 0.00006 0.01392 0.04931 0.06337 1.01302 D23 3.07827 0.00175 0.00904 0.05371 0.06235 3.14062 D24 -1.15129 -0.00298 0.01486 -0.01520 -0.00055 -1.15183 D25 -1.06652 0.00039 0.00276 0.07559 0.07870 -0.98782 D26 1.06211 0.00208 -0.00213 0.07999 0.07767 1.13978 D27 3.11573 -0.00265 0.00369 0.01108 0.01478 3.13051 D28 -3.11740 -0.00234 -0.00345 -0.02724 -0.03087 3.13492 D29 -1.02209 -0.00261 -0.00358 -0.03107 -0.03482 -1.05691 D30 1.06385 -0.00243 -0.00238 -0.03096 -0.03348 1.03036 D31 0.99104 0.00143 0.00802 -0.01436 -0.00650 0.98453 D32 3.08634 0.00116 0.00789 -0.01818 -0.01045 3.07589 D33 -1.11091 0.00134 0.00909 -0.01808 -0.00912 -1.12003 D34 -1.01501 0.00116 -0.00459 0.03100 0.02671 -0.98830 D35 1.08030 0.00090 -0.00472 0.02718 0.02276 1.10306 D36 -3.11695 0.00107 -0.00352 0.02728 0.02410 -3.09285 Item Value Threshold Converged? Maximum Force 0.012709 0.000450 NO RMS Force 0.002617 0.000300 NO Maximum Displacement 0.152593 0.001800 NO RMS Displacement 0.047966 0.001200 NO Predicted change in Energy=-1.307331D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012272 -0.013868 -0.045423 2 6 0 -0.017402 0.003523 1.490675 3 6 0 1.399714 0.020310 2.084034 4 6 0 1.494872 0.003552 3.614029 5 6 0 2.936051 -0.003909 4.125720 6 1 0 2.972326 -0.009050 5.219250 7 1 0 3.448898 -0.902669 3.758139 8 1 0 3.482490 0.876352 3.770442 9 35 0 0.555692 1.581993 4.398429 10 1 0 0.942493 -0.852234 4.013366 11 1 0 1.939266 -0.875164 1.738847 12 1 0 1.950963 0.892696 1.707273 13 1 0 -0.567395 0.880138 1.850435 14 1 0 -0.552192 -0.880946 1.865831 15 1 0 -1.032689 -0.026693 -0.445280 16 1 0 0.491347 0.873209 -0.449708 17 1 0 0.508248 -0.897713 -0.436060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536205 0.000000 3 C 2.555281 1.536416 0.000000 4 C 3.957699 2.606838 1.533043 0.000000 5 C 5.107950 3.958081 2.555269 1.529340 0.000000 6 H 6.051829 4.779215 3.507641 2.181688 1.094143 7 H 5.218884 4.240025 2.802441 2.158754 1.098133 8 H 5.250398 4.267131 2.813314 2.176435 1.095297 9 Br 4.755752 3.357832 2.916787 1.997203 2.873250 10 H 4.253024 2.831553 2.166266 1.094058 2.169459 11 H 2.780998 2.159220 1.100975 2.118003 2.729438 12 H 2.783540 2.170715 1.098582 2.152746 2.761012 13 H 2.168338 1.095616 2.159488 2.851598 4.269965 14 H 2.167079 1.099558 2.160975 2.833550 4.247839 15 H 1.096038 2.186239 3.509447 4.781994 6.053549 16 H 1.097261 2.186382 2.823547 4.275199 5.261222 17 H 1.097597 2.191082 2.826367 4.264848 5.244326 6 7 8 9 10 6 H 0.000000 7 H 1.777785 0.000000 8 H 1.772921 1.779380 0.000000 9 Br 3.007537 3.867060 3.075458 0.000000 10 H 2.507057 2.519871 3.081980 2.494664 0.000000 11 H 3.732368 2.521366 3.094629 3.876245 2.483450 12 H 3.767002 3.110176 2.569534 3.108734 3.062655 13 H 4.966809 4.790443 4.481965 2.871619 3.155811 14 H 4.942453 4.426062 4.795237 3.702368 2.616642 15 H 6.937388 6.206504 6.242967 5.345310 4.945947 16 H 6.250658 5.441216 5.172680 4.900097 4.806217 17 H 6.232490 5.122378 5.448677 5.433551 4.470798 11 12 13 14 15 11 H 0.000000 12 H 1.768181 0.000000 13 H 3.062171 2.522455 0.000000 14 H 2.494699 3.071926 1.761216 0.000000 15 H 3.784551 3.792221 2.511802 2.510350 0.000000 16 H 3.153260 2.604502 2.532122 3.086706 1.769895 17 H 2.603563 3.143385 3.089631 2.534466 1.770098 16 17 16 H 0.000000 17 H 1.771054 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.428655 -0.406770 -0.215238 2 6 0 2.003179 -0.402151 0.357409 3 6 0 1.171755 0.789289 -0.142369 4 6 0 -0.256557 0.896703 0.404081 5 6 0 -1.009245 2.120507 -0.119986 6 1 0 -2.026120 2.166865 0.281217 7 1 0 -0.476610 3.032555 0.180624 8 1 0 -1.074392 2.101886 -1.213185 9 35 0 -1.312882 -0.735839 -0.051772 10 1 0 -0.238977 0.897652 1.497997 11 1 0 1.677384 1.722323 0.150776 12 1 0 1.128104 0.778708 -1.240032 13 1 0 1.492260 -1.333636 0.089694 14 1 0 2.049034 -0.371215 1.455575 15 1 0 4.002230 -1.263961 0.155618 16 1 0 3.414987 -0.465711 -1.310830 17 1 0 3.976253 0.503424 0.061173 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2385732 1.1874065 0.9127469 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 267 primitive gaussians, 127 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 420.5127599571 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T EigKep= 7.45D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135421/Gau-1981555.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999967 -0.000815 0.001172 -0.007944 Ang= -0.92 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=34111243. 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) = -2768.88072297 A.U. after 11 cycles NFock= 11 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 0.000395199 -0.000136806 0.001515183 2 6 0.001362829 -0.000907551 -0.000565331 3 6 -0.001354927 0.002043272 0.001856846 4 6 0.003584062 -0.004679435 -0.003347317 5 6 -0.002702481 0.000555396 -0.000225995 6 1 -0.000386245 -0.000203920 -0.000513011 7 1 0.000042866 0.000204566 -0.000051952 8 1 -0.000282432 -0.000390466 -0.000156215 9 35 -0.000838347 0.001479830 0.000540771 10 1 -0.000579481 0.001702740 0.000880764 11 1 0.000978247 0.000523857 -0.000659709 12 1 0.000181815 -0.000532534 -0.000466030 13 1 -0.000052420 -0.000252734 0.000294969 14 1 -0.000399663 0.000519571 0.000043126 15 1 0.000180038 0.000037205 0.000438131 16 1 -0.000064010 -0.000222492 0.000178454 17 1 -0.000065051 0.000259501 0.000237315 ------------------------------------------------------------------- Cartesian Forces: Max 0.004679435 RMS 0.001250237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003455490 RMS 0.000798931 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.53D-03 DEPred=-1.31D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 8.4853D-01 6.8595D-01 Trust test= 1.17D+00 RLast= 2.29D-01 DXMaxT set to 6.86D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00278 0.03188 Eigenvalues --- 0.03443 0.03676 0.04739 0.04778 0.04919 Eigenvalues --- 0.05368 0.05402 0.05408 0.05614 0.08248 Eigenvalues --- 0.08851 0.09785 0.12122 0.12638 0.14681 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16069 Eigenvalues --- 0.16406 0.17959 0.21912 0.22904 0.23606 Eigenvalues --- 0.27675 0.28519 0.28524 0.30157 0.34681 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34896 0.35170 RFO step: Lambda=-6.09577459D-04 EMin= 2.36764802D-03 Quartic linear search produced a step of 0.18624. Iteration 1 RMS(Cart)= 0.05576047 RMS(Int)= 0.00109953 Iteration 2 RMS(Cart)= 0.00191857 RMS(Int)= 0.00007591 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00007590 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90301 -0.00237 -0.00302 -0.00953 -0.01255 2.89046 R2 2.07121 -0.00033 0.00026 -0.00125 -0.00099 2.07022 R3 2.07352 -0.00027 0.00068 -0.00114 -0.00045 2.07307 R4 2.07416 -0.00032 0.00066 -0.00131 -0.00065 2.07351 R5 2.90341 -0.00207 -0.00375 -0.00818 -0.01192 2.89148 R6 2.07041 -0.00008 0.00145 -0.00056 0.00090 2.07131 R7 2.07786 -0.00021 0.00080 -0.00095 -0.00015 2.07771 R8 2.89703 -0.00292 -0.00640 -0.01133 -0.01773 2.87930 R9 2.08054 0.00026 0.00130 0.00059 0.00189 2.08243 R10 2.07602 -0.00017 0.00085 -0.00082 0.00003 2.07605 R11 2.89003 -0.00346 -0.00315 -0.01405 -0.01721 2.87283 R12 3.77417 0.00178 0.00565 0.00993 0.01559 3.78975 R13 2.06747 -0.00072 0.00034 -0.00259 -0.00225 2.06522 R14 2.06763 -0.00052 -0.00004 -0.00186 -0.00190 2.06573 R15 2.07517 -0.00013 0.00074 -0.00065 0.00009 2.07526 R16 2.06981 -0.00040 0.00053 -0.00155 -0.00102 2.06879 A1 1.94101 -0.00044 -0.00045 -0.00350 -0.00394 1.93707 A2 1.93993 -0.00001 0.00209 -0.00070 0.00139 1.94132 A3 1.94612 -0.00009 0.00175 -0.00117 0.00057 1.94670 A4 1.87796 0.00023 -0.00111 0.00207 0.00096 1.87891 A5 1.87785 0.00028 -0.00105 0.00256 0.00152 1.87937 A6 1.87781 0.00007 -0.00143 0.00108 -0.00037 1.87744 A7 1.96407 -0.00072 0.00039 -0.00371 -0.00333 1.96074 A8 1.91673 0.00045 0.00141 0.00255 0.00396 1.92069 A9 1.91100 0.00011 0.00117 0.00098 0.00215 1.91315 A10 1.90441 0.00003 -0.00042 -0.00136 -0.00178 1.90263 A11 1.90247 0.00051 0.00055 0.00503 0.00557 1.90804 A12 1.86232 -0.00036 -0.00329 -0.00347 -0.00676 1.85555 A13 2.02925 -0.00265 -0.00214 -0.01379 -0.01589 2.01336 A14 1.89868 0.00072 0.00441 0.00175 0.00617 1.90485 A15 1.91670 0.00087 0.00023 0.00585 0.00611 1.92282 A16 1.84793 0.00093 -0.00126 0.00573 0.00449 1.85242 A17 1.89632 0.00110 0.00093 0.00882 0.00978 1.90610 A18 1.86758 -0.00089 -0.00230 -0.00843 -0.01077 1.85682 A19 1.97411 0.00047 0.00377 0.00281 0.00632 1.98043 A20 1.93279 -0.00069 -0.00629 -0.00784 -0.01407 1.91872 A21 1.91930 0.00065 0.00333 0.01212 0.01506 1.93436 A22 1.89187 0.00005 0.00130 -0.00376 -0.00237 1.88951 A23 1.92820 -0.00020 0.00545 0.00387 0.00893 1.93713 A24 1.81051 -0.00036 -0.00822 -0.00842 -0.01654 1.79397 A25 1.94514 -0.00047 -0.00025 -0.00342 -0.00368 1.94146 A26 1.90932 0.00018 0.00028 0.00093 0.00121 1.91052 A27 1.93659 -0.00019 0.00224 -0.00193 0.00031 1.93690 A28 1.89148 0.00014 -0.00061 0.00120 0.00059 1.89207 A29 1.88748 0.00042 -0.00068 0.00422 0.00353 1.89102 A30 1.89251 -0.00006 -0.00106 -0.00085 -0.00192 1.89059 D1 3.14057 0.00013 0.00026 0.00352 0.00378 -3.13883 D2 -1.01748 -0.00000 0.00099 0.00107 0.00206 -1.01542 D3 1.02195 -0.00011 -0.00150 -0.00108 -0.00258 1.01936 D4 -1.05065 0.00012 -0.00004 0.00333 0.00329 -1.04736 D5 1.07449 -0.00002 0.00068 0.00088 0.00156 1.07605 D6 3.11392 -0.00012 -0.00181 -0.00127 -0.00308 3.11083 D7 1.04456 0.00013 0.00071 0.00344 0.00415 1.04871 D8 -3.11349 -0.00000 0.00143 0.00099 0.00242 -3.11106 D9 -1.07406 -0.00011 -0.00106 -0.00116 -0.00222 -1.07628 D10 -3.11628 0.00015 -0.00329 0.02574 0.02246 -3.09382 D11 -1.03323 0.00013 -0.00299 0.02531 0.02231 -1.01092 D12 1.00540 -0.00004 -0.00310 0.01947 0.01637 1.02177 D13 1.03478 0.00003 -0.00505 0.02594 0.02090 1.05568 D14 3.11784 0.00002 -0.00475 0.02551 0.02075 3.13859 D15 -1.12672 -0.00015 -0.00487 0.01967 0.01481 -1.11192 D16 -0.99281 0.00017 -0.00118 0.02805 0.02688 -0.96592 D17 1.09025 0.00015 -0.00088 0.02762 0.02673 1.11698 D18 3.12887 -0.00002 -0.00099 0.02178 0.02079 -3.13352 D19 3.12337 -0.00008 0.01517 -0.11001 -0.09474 3.02863 D20 -1.03221 -0.00019 0.01498 -0.11868 -0.10370 -1.13591 D21 0.95852 -0.00065 0.00326 -0.12632 -0.12313 0.83539 D22 1.01302 -0.00003 0.01180 -0.10787 -0.09599 0.91703 D23 3.14062 -0.00014 0.01161 -0.11655 -0.10494 3.03568 D24 -1.15183 -0.00060 -0.00010 -0.12419 -0.12437 -1.27620 D25 -0.98782 0.00002 0.01466 -0.10514 -0.09041 -1.07823 D26 1.13978 -0.00010 0.01447 -0.11382 -0.09937 1.04041 D27 3.13051 -0.00055 0.00275 -0.12146 -0.11880 3.01172 D28 3.13492 -0.00047 -0.00575 0.00376 -0.00205 3.13287 D29 -1.05691 -0.00048 -0.00649 0.00370 -0.00285 -1.05976 D30 1.03036 -0.00055 -0.00624 0.00204 -0.00426 1.02611 D31 0.98453 0.00007 -0.00121 0.01464 0.01341 0.99795 D32 3.07589 0.00006 -0.00195 0.01458 0.01262 3.08851 D33 -1.12003 -0.00002 -0.00170 0.01292 0.01121 -1.10882 D34 -0.98830 0.00058 0.00497 0.02468 0.02974 -0.95856 D35 1.10306 0.00057 0.00424 0.02462 0.02894 1.13200 D36 -3.09285 0.00049 0.00449 0.02296 0.02753 -3.06532 Item Value Threshold Converged? Maximum Force 0.003455 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 0.170533 0.001800 NO RMS Displacement 0.055861 0.001200 NO Predicted change in Energy=-3.481084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009119 -0.032117 -0.031326 2 6 0 -0.006680 -0.013863 1.498130 3 6 0 1.407365 0.070489 2.076564 4 6 0 1.493988 0.027398 3.597148 5 6 0 2.919499 -0.043318 4.120629 6 1 0 2.939483 -0.063697 5.213392 7 1 0 3.401314 -0.957052 3.747880 8 1 0 3.504762 0.817372 3.781254 9 35 0 0.617646 1.653338 4.378287 10 1 0 0.888821 -0.789634 3.997888 11 1 0 1.998585 -0.784922 1.711770 12 1 0 1.912762 0.974911 1.711175 13 1 0 -0.593721 0.836096 1.864689 14 1 0 -0.502112 -0.918546 1.878843 15 1 0 -1.031209 -0.089929 -0.421380 16 1 0 0.452158 0.875372 -0.440154 17 1 0 0.546869 -0.892369 -0.424788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529566 0.000000 3 C 2.541683 1.530106 0.000000 4 C 3.927938 2.580617 1.523659 0.000000 5 C 5.080911 3.929490 2.545133 1.520235 0.000000 6 H 6.016836 4.741891 3.493577 2.170253 1.093135 7 H 5.173872 4.191110 2.797315 2.151686 1.098179 8 H 5.254023 4.270109 2.804082 2.168217 1.094759 9 Br 4.762172 3.385949 2.902929 2.005451 2.871159 10 H 4.196987 2.766322 2.167992 1.092868 2.166957 11 H 2.763326 2.158995 1.101973 2.114032 2.683405 12 H 2.782812 2.169636 1.098596 2.151754 2.802816 13 H 2.165739 1.096090 2.152996 2.830890 4.266773 14 H 2.162763 1.099476 2.159487 2.798535 4.183186 15 H 1.095515 2.177146 3.494582 4.747521 6.019976 16 H 1.097021 2.181333 2.809648 4.254912 5.266166 17 H 1.097255 2.185361 2.815015 4.233081 5.197218 6 7 8 9 10 6 H 0.000000 7 H 1.777384 0.000000 8 H 1.773934 1.777750 0.000000 9 Br 3.006083 3.867862 3.064429 0.000000 10 H 2.491916 2.530445 3.077750 2.487237 0.000000 11 H 3.696865 2.478512 3.019715 3.868128 2.541247 12 H 3.794520 3.177488 2.616201 3.041558 3.064495 13 H 4.950452 4.766770 4.524504 2.907486 3.064550 14 H 4.867706 4.327992 4.763152 3.757082 2.538044 15 H 6.893311 6.146697 6.249829 5.366052 4.868885 16 H 6.247497 5.440122 5.209802 4.883645 4.760162 17 H 6.180645 5.056006 5.418776 5.436466 4.437066 11 12 13 14 15 11 H 0.000000 12 H 1.761924 0.000000 13 H 3.061231 2.515014 0.000000 14 H 2.509831 3.073257 1.757088 0.000000 15 H 3.770013 3.787961 2.505001 2.501515 0.000000 16 H 3.127105 2.602209 2.531345 3.083265 1.769898 17 H 2.585325 3.148768 3.087109 2.531355 1.770382 16 17 16 H 0.000000 17 H 1.770344 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.422123 -0.425282 -0.208780 2 6 0 2.012739 -0.386799 0.384286 3 6 0 1.168527 0.749996 -0.195564 4 6 0 -0.228560 0.892278 0.395573 5 6 0 -0.971316 2.124341 -0.095801 6 1 0 -1.970461 2.185744 0.343385 7 1 0 -0.412020 3.025998 0.187397 8 1 0 -1.074149 2.111258 -1.185640 9 35 0 -1.328053 -0.724225 -0.051490 10 1 0 -0.193021 0.866185 1.487551 11 1 0 1.678426 1.709258 -0.010731 12 1 0 1.090580 0.645549 -1.286403 13 1 0 1.502257 -1.339483 0.202042 14 1 0 2.074715 -0.273513 1.476153 15 1 0 4.005525 -1.247897 0.219123 16 1 0 3.391842 -0.569192 -1.295899 17 1 0 3.967073 0.506765 -0.013112 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2732558 1.1825326 0.9138647 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 267 primitive gaussians, 127 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 420.9380470155 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T EigKep= 7.45D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135421/Gau-1981555.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999978 0.004855 -0.001318 0.004212 Ang= 0.75 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=34111259. 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) = -2768.88095947 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 -0.000904282 0.000098305 -0.001120872 2 6 -0.000358865 0.000258874 0.000072727 3 6 0.000525368 -0.000607043 -0.000035867 4 6 0.000661722 -0.000722726 -0.000186022 5 6 0.000371676 0.000163051 0.001184646 6 1 0.000416388 0.000042681 0.000167890 7 1 0.000024932 0.000011432 0.000102033 8 1 0.000085883 -0.000106361 -0.000011055 9 35 -0.000776951 0.000999803 0.000511696 10 1 0.000113310 0.000100650 -0.000108440 11 1 -0.000210439 0.000058973 -0.000581215 12 1 -0.000091003 -0.000300593 0.000257284 13 1 -0.000015075 0.000073560 -0.000016535 14 1 0.000235702 -0.000051554 0.000005245 15 1 0.000028209 0.000012498 -0.000435332 16 1 -0.000065009 -0.000062812 0.000056899 17 1 -0.000041566 0.000031263 0.000136918 ------------------------------------------------------------------- Cartesian Forces: Max 0.001184646 RMS 0.000407398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001696350 RMS 0.000491964 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.36D-04 DEPred=-3.48D-04 R= 6.79D-01 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 1.1536D+00 1.0073D+00 Trust test= 6.79D-01 RLast= 3.36D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00236 0.00237 0.00237 0.00364 0.02863 Eigenvalues --- 0.03382 0.03452 0.04719 0.04778 0.04905 Eigenvalues --- 0.05373 0.05417 0.05420 0.05618 0.08223 Eigenvalues --- 0.08777 0.09956 0.12110 0.12612 0.13363 Eigenvalues --- 0.16000 0.16000 0.16008 0.16014 0.16152 Eigenvalues --- 0.16322 0.18003 0.21960 0.22715 0.23942 Eigenvalues --- 0.28459 0.28519 0.29020 0.33912 0.34673 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34846 0.35074 0.35678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.28004694D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.73383 0.26617 Iteration 1 RMS(Cart)= 0.02086135 RMS(Int)= 0.00014486 Iteration 2 RMS(Cart)= 0.00025061 RMS(Int)= 0.00000862 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89046 0.00136 0.00334 -0.00094 0.00240 2.89287 R2 2.07022 0.00013 0.00026 0.00015 0.00042 2.07064 R3 2.07307 -0.00010 0.00012 -0.00019 -0.00007 2.07300 R4 2.07351 -0.00010 0.00017 -0.00024 -0.00006 2.07345 R5 2.89148 0.00151 0.00317 -0.00009 0.00308 2.89456 R6 2.07131 0.00006 -0.00024 0.00051 0.00027 2.07158 R7 2.07771 -0.00006 0.00004 0.00013 0.00017 2.07788 R8 2.87930 0.00170 0.00472 -0.00162 0.00310 2.88240 R9 2.08243 0.00003 -0.00050 0.00119 0.00069 2.08312 R10 2.07605 -0.00037 -0.00001 -0.00060 -0.00061 2.07544 R11 2.87283 0.00133 0.00458 -0.00335 0.00123 2.87406 R12 3.78975 0.00135 -0.00415 0.01629 0.01214 3.80190 R13 2.06522 -0.00018 0.00060 -0.00123 -0.00064 2.06458 R14 2.06573 0.00017 0.00051 -0.00016 0.00035 2.06607 R15 2.07526 -0.00003 -0.00002 0.00024 0.00021 2.07547 R16 2.06879 -0.00003 0.00027 -0.00034 -0.00007 2.06872 A1 1.93707 0.00065 0.00105 0.00303 0.00408 1.94115 A2 1.94132 -0.00011 -0.00037 0.00019 -0.00018 1.94114 A3 1.94670 -0.00026 -0.00015 -0.00076 -0.00091 1.94579 A4 1.87891 -0.00023 -0.00025 -0.00099 -0.00125 1.87766 A5 1.87937 -0.00017 -0.00040 -0.00059 -0.00099 1.87837 A6 1.87744 0.00010 0.00010 -0.00103 -0.00093 1.87651 A7 1.96074 0.00134 0.00089 0.00527 0.00616 1.96690 A8 1.92069 -0.00047 -0.00106 -0.00009 -0.00114 1.91955 A9 1.91315 -0.00029 -0.00057 0.00009 -0.00048 1.91267 A10 1.90263 -0.00036 0.00047 -0.00188 -0.00141 1.90122 A11 1.90804 -0.00056 -0.00148 -0.00056 -0.00204 1.90600 A12 1.85555 0.00027 0.00180 -0.00333 -0.00153 1.85402 A13 2.01336 0.00004 0.00423 -0.00287 0.00135 2.01470 A14 1.90485 -0.00028 -0.00164 0.00201 0.00035 1.90520 A15 1.92282 0.00002 -0.00163 -0.00038 -0.00202 1.92080 A16 1.85242 0.00056 -0.00120 0.00759 0.00638 1.85880 A17 1.90610 -0.00029 -0.00260 -0.00085 -0.00345 1.90264 A18 1.85682 -0.00004 0.00287 -0.00553 -0.00265 1.85416 A19 1.98043 0.00163 -0.00168 0.01055 0.00889 1.98932 A20 1.91872 -0.00059 0.00374 -0.00623 -0.00249 1.91623 A21 1.93436 -0.00053 -0.00401 0.00427 0.00029 1.93465 A22 1.88951 -0.00039 0.00063 -0.00279 -0.00216 1.88735 A23 1.93713 -0.00047 -0.00238 0.00245 0.00011 1.93724 A24 1.79397 0.00018 0.00440 -0.01074 -0.00636 1.78761 A25 1.94146 0.00058 0.00098 0.00273 0.00371 1.94517 A26 1.91052 -0.00002 -0.00032 0.00010 -0.00022 1.91030 A27 1.93690 0.00002 -0.00008 0.00038 0.00029 1.93719 A28 1.89207 -0.00025 -0.00016 -0.00123 -0.00139 1.89068 A29 1.89102 -0.00027 -0.00094 0.00001 -0.00094 1.89008 A30 1.89059 -0.00008 0.00051 -0.00214 -0.00163 1.88896 D1 -3.13883 -0.00005 -0.00101 0.00130 0.00029 -3.13854 D2 -1.01542 0.00007 -0.00055 0.00243 0.00188 -1.01354 D3 1.01936 -0.00004 0.00069 -0.00161 -0.00092 1.01844 D4 -1.04736 0.00002 -0.00087 0.00219 0.00132 -1.04605 D5 1.07605 0.00015 -0.00042 0.00332 0.00291 1.07896 D6 3.11083 0.00003 0.00082 -0.00071 0.00011 3.11094 D7 1.04871 -0.00011 -0.00110 0.00050 -0.00060 1.04811 D8 -3.11106 0.00002 -0.00065 0.00163 0.00099 -3.11007 D9 -1.07628 -0.00009 0.00059 -0.00240 -0.00181 -1.07809 D10 -3.09382 -0.00037 -0.00598 -0.01137 -0.01735 -3.11117 D11 -1.01092 0.00017 -0.00594 -0.00199 -0.00793 -1.01885 D12 1.02177 -0.00002 -0.00436 -0.00772 -0.01208 1.00969 D13 1.05568 -0.00042 -0.00556 -0.01345 -0.01901 1.03667 D14 3.13859 0.00012 -0.00552 -0.00408 -0.00960 3.12899 D15 -1.11192 -0.00007 -0.00394 -0.00980 -0.01374 -1.12566 D16 -0.96592 -0.00023 -0.00716 -0.00812 -0.01528 -0.98120 D17 1.11698 0.00031 -0.00711 0.00126 -0.00586 1.11112 D18 -3.13352 0.00011 -0.00553 -0.00447 -0.01001 3.13966 D19 3.02863 0.00021 0.02522 0.00868 0.03389 3.06252 D20 -1.13591 0.00040 0.02760 0.00781 0.03541 -1.10050 D21 0.83539 -0.00001 0.03277 -0.00628 0.02650 0.86190 D22 0.91703 0.00014 0.02555 0.00239 0.02792 0.94496 D23 3.03568 0.00033 0.02793 0.00153 0.02945 3.06512 D24 -1.27620 -0.00008 0.03310 -0.01257 0.02054 -1.25566 D25 -1.07823 0.00003 0.02407 0.00532 0.02938 -1.04885 D26 1.04041 0.00023 0.02645 0.00446 0.03091 1.07132 D27 3.01172 -0.00018 0.03162 -0.00964 0.02200 3.03372 D28 3.13287 -0.00008 0.00055 -0.01530 -0.01475 3.11812 D29 -1.05976 -0.00004 0.00076 -0.01506 -0.01430 -1.07405 D30 1.02611 -0.00015 0.00113 -0.01741 -0.01628 1.00983 D31 0.99795 -0.00013 -0.00357 -0.01236 -0.01592 0.98202 D32 3.08851 -0.00010 -0.00336 -0.01211 -0.01546 3.07304 D33 -1.10882 -0.00020 -0.00298 -0.01447 -0.01745 -1.12627 D34 -0.95856 0.00010 -0.00792 0.00066 -0.00726 -0.96582 D35 1.13200 0.00014 -0.00770 0.00091 -0.00680 1.12520 D36 -3.06532 0.00004 -0.00733 -0.00145 -0.00878 -3.07411 Item Value Threshold Converged? Maximum Force 0.001696 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.064310 0.001800 NO RMS Displacement 0.020797 0.001200 NO Predicted change in Energy=-6.472061D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018300 -0.020264 -0.035700 2 6 0 -0.004507 -0.014796 1.495066 3 6 0 1.412587 0.048123 2.073086 4 6 0 1.501172 0.014846 3.595448 5 6 0 2.923930 -0.030833 4.130958 6 1 0 2.939885 -0.029666 5.224159 7 1 0 3.417855 -0.946604 3.779324 8 1 0 3.503618 0.828085 3.777926 9 35 0 0.593646 1.636547 4.366250 10 1 0 0.903442 -0.804396 4.001878 11 1 0 1.991401 -0.815573 1.706814 12 1 0 1.930432 0.943579 1.704030 13 1 0 -0.580513 0.838424 1.871840 14 1 0 -0.508986 -0.916384 1.871478 15 1 0 -1.042459 -0.062522 -0.422933 16 1 0 0.451844 0.884559 -0.440221 17 1 0 0.525363 -0.883599 -0.439405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530838 0.000000 3 C 2.549332 1.531738 0.000000 4 C 3.936403 2.584483 1.525300 0.000000 5 C 5.100771 3.940041 2.554452 1.520887 0.000000 6 H 6.034656 4.751399 3.502563 2.173609 1.093318 7 H 5.217248 4.218846 2.814574 2.152178 1.098292 8 H 5.259976 4.269524 2.808421 2.168974 1.094720 9 Br 4.743065 3.365771 2.907293 2.011877 2.875020 10 H 4.215034 2.780638 2.169391 1.092531 2.167356 11 H 2.776288 2.160956 1.102339 2.120580 2.713282 12 H 2.784459 2.169363 1.098275 2.150412 2.797587 13 H 2.166135 1.096233 2.153491 2.825335 4.259147 14 H 2.163593 1.099566 2.159482 2.807133 4.204088 15 H 1.095735 2.181363 3.502800 4.756410 6.039136 16 H 1.096986 2.182300 2.817689 4.259592 5.276820 17 H 1.097221 2.185808 2.822744 4.247287 5.231495 6 7 8 9 10 6 H 0.000000 7 H 1.776732 0.000000 8 H 1.773449 1.776761 0.000000 9 Br 3.002851 3.872119 3.076958 0.000000 10 H 2.498255 2.528246 3.078322 2.487356 0.000000 11 H 3.726792 2.519372 3.045966 3.878041 2.539902 12 H 3.789130 3.176801 2.605628 3.058532 3.064349 13 H 4.938099 4.776166 4.507038 2.870144 3.072140 14 H 4.890956 4.365875 4.772704 3.735925 2.558534 15 H 6.910122 6.191523 6.253576 5.338534 4.890385 16 H 6.253907 5.473111 5.206657 4.867007 4.773758 17 H 6.215711 5.115481 5.439278 5.426796 4.458050 11 12 13 14 15 11 H 0.000000 12 H 1.760210 0.000000 13 H 3.062300 2.518742 0.000000 14 H 2.507830 3.072175 1.756266 0.000000 15 H 3.782488 3.791344 2.508203 2.505593 0.000000 16 H 3.141727 2.605287 2.532493 3.083917 1.769238 17 H 2.600029 3.147556 3.087099 2.532021 1.769888 16 17 16 H 0.000000 17 H 1.769686 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.416554 -0.421650 -0.211001 2 6 0 2.005157 -0.375737 0.380028 3 6 0 1.166379 0.776245 -0.181765 4 6 0 -0.239286 0.905580 0.396094 5 6 0 -1.003370 2.122075 -0.103316 6 1 0 -2.011630 2.161453 0.317643 7 1 0 -0.469930 3.035599 0.191913 8 1 0 -1.086869 2.111859 -1.194799 9 35 0 -1.313405 -0.735704 -0.051236 10 1 0 -0.214648 0.879934 1.488046 11 1 0 1.678489 1.730493 0.023915 12 1 0 1.097728 0.693963 -1.274799 13 1 0 1.486374 -1.321531 0.184928 14 1 0 2.066423 -0.278773 1.473596 15 1 0 3.993624 -1.255261 0.204594 16 1 0 3.386960 -0.549540 -1.300105 17 1 0 3.970044 0.502379 -0.001926 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2370734 1.1908827 0.9156352 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 267 primitive gaussians, 127 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 420.7735292633 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T EigKep= 7.45D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135421/Gau-1981555.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999994 -0.000371 0.000427 -0.003475 Ang= -0.40 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=34111201. 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) = -2768.88101183 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095332 -0.000041131 -0.000671590 2 6 -0.000913361 -0.000044445 0.000416286 3 6 0.000808163 0.000079208 -0.000344378 4 6 -0.000610925 -0.000069554 0.000306966 5 6 0.000412359 0.000049543 0.000099305 6 1 -0.000097475 -0.000027736 -0.000061668 7 1 -0.000025535 -0.000017206 -0.000043703 8 1 0.000012172 0.000027708 -0.000007740 9 35 0.000148214 0.000250962 0.000151866 10 1 0.000091768 -0.000156968 -0.000119231 11 1 -0.000235865 0.000037936 0.000128290 12 1 -0.000045964 0.000055040 0.000102022 13 1 0.000180737 -0.000063628 -0.000185702 14 1 0.000168444 -0.000061450 -0.000077130 15 1 0.000043479 -0.000008952 0.000151759 16 1 -0.000018103 0.000009471 0.000105600 17 1 -0.000013437 -0.000018797 0.000049047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913361 RMS 0.000254953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000510007 RMS 0.000131604 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.24D-05 DEPred=-6.47D-05 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.6941D+00 3.1658D-01 Trust test= 8.09D-01 RLast= 1.06D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00235 0.00237 0.00237 0.00393 0.03165 Eigenvalues --- 0.03409 0.03658 0.04737 0.04777 0.05045 Eigenvalues --- 0.05376 0.05393 0.05414 0.05621 0.08282 Eigenvalues --- 0.08772 0.10064 0.12177 0.12562 0.13247 Eigenvalues --- 0.15965 0.16000 0.16002 0.16009 0.16133 Eigenvalues --- 0.16423 0.18134 0.22160 0.23077 0.23694 Eigenvalues --- 0.28496 0.28520 0.28733 0.32693 0.34658 Eigenvalues --- 0.34794 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34872 0.35047 0.35240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.24121726D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80231 0.21541 -0.01773 Iteration 1 RMS(Cart)= 0.00561542 RMS(Int)= 0.00001256 Iteration 2 RMS(Cart)= 0.00001735 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89287 0.00037 -0.00070 0.00213 0.00143 2.89430 R2 2.07064 -0.00009 -0.00010 -0.00017 -0.00026 2.07037 R3 2.07300 -0.00004 0.00000 -0.00016 -0.00015 2.07285 R4 2.07345 -0.00001 0.00000 -0.00009 -0.00009 2.07336 R5 2.89456 0.00051 -0.00082 0.00251 0.00169 2.89625 R6 2.07158 -0.00021 -0.00004 -0.00038 -0.00042 2.07117 R7 2.07788 -0.00005 -0.00004 -0.00020 -0.00024 2.07764 R8 2.88240 0.00032 -0.00093 0.00206 0.00114 2.88354 R9 2.08312 -0.00020 -0.00010 -0.00050 -0.00061 2.08251 R10 2.07544 -0.00001 0.00012 -0.00027 -0.00015 2.07528 R11 2.87406 0.00028 -0.00055 0.00212 0.00157 2.87563 R12 3.80190 0.00019 -0.00212 0.00118 -0.00095 3.80095 R13 2.06458 0.00002 0.00009 0.00001 0.00010 2.06468 R14 2.06607 -0.00006 -0.00010 -0.00004 -0.00014 2.06593 R15 2.07547 0.00002 -0.00004 -0.00002 -0.00006 2.07541 R16 2.06872 0.00003 -0.00000 0.00007 0.00006 2.06878 A1 1.94115 -0.00016 -0.00088 -0.00010 -0.00098 1.94017 A2 1.94114 -0.00010 0.00006 -0.00066 -0.00060 1.94053 A3 1.94579 -0.00001 0.00019 -0.00045 -0.00026 1.94552 A4 1.87766 0.00012 0.00026 0.00034 0.00060 1.87827 A5 1.87837 0.00008 0.00022 0.00029 0.00051 1.87889 A6 1.87651 0.00008 0.00018 0.00067 0.00084 1.87735 A7 1.96690 -0.00010 -0.00128 0.00034 -0.00093 1.96597 A8 1.91955 -0.00002 0.00030 -0.00050 -0.00020 1.91935 A9 1.91267 0.00002 0.00013 -0.00041 -0.00028 1.91238 A10 1.90122 0.00006 0.00025 0.00025 0.00050 1.90172 A11 1.90600 -0.00003 0.00050 -0.00133 -0.00082 1.90517 A12 1.85402 0.00008 0.00018 0.00172 0.00191 1.85593 A13 2.01470 0.00023 -0.00055 0.00005 -0.00049 2.01421 A14 1.90520 -0.00019 0.00004 -0.00142 -0.00138 1.90383 A15 1.92080 0.00004 0.00051 0.00044 0.00095 1.92175 A16 1.85880 -0.00008 -0.00118 0.00052 -0.00066 1.85814 A17 1.90264 -0.00011 0.00086 -0.00083 0.00003 1.90267 A18 1.85416 0.00011 0.00033 0.00135 0.00169 1.85585 A19 1.98932 -0.00021 -0.00165 0.00015 -0.00149 1.98782 A20 1.91623 0.00030 0.00024 0.00038 0.00062 1.91685 A21 1.93465 -0.00003 0.00021 -0.00093 -0.00072 1.93392 A22 1.88735 -0.00021 0.00039 -0.00104 -0.00065 1.88670 A23 1.93724 0.00008 0.00014 -0.00037 -0.00023 1.93701 A24 1.78761 0.00011 0.00096 0.00199 0.00296 1.79057 A25 1.94517 -0.00013 -0.00080 -0.00005 -0.00085 1.94432 A26 1.91030 -0.00005 0.00007 -0.00035 -0.00029 1.91001 A27 1.93719 0.00003 -0.00005 0.00031 0.00026 1.93745 A28 1.89068 0.00007 0.00029 -0.00000 0.00028 1.89096 A29 1.89008 0.00006 0.00025 0.00009 0.00033 1.89041 A30 1.88896 0.00002 0.00029 0.00001 0.00030 1.88926 D1 -3.13854 -0.00003 0.00001 -0.00145 -0.00144 -3.13998 D2 -1.01354 -0.00003 -0.00034 -0.00125 -0.00158 -1.01512 D3 1.01844 0.00006 0.00014 0.00031 0.00045 1.01889 D4 -1.04605 -0.00005 -0.00020 -0.00153 -0.00173 -1.04778 D5 1.07896 -0.00005 -0.00055 -0.00133 -0.00188 1.07708 D6 3.11094 0.00004 -0.00008 0.00023 0.00015 3.11109 D7 1.04811 -0.00002 0.00019 -0.00144 -0.00125 1.04686 D8 -3.11007 -0.00002 -0.00015 -0.00124 -0.00139 -3.11147 D9 -1.07809 0.00007 0.00032 0.00032 0.00064 -1.07746 D10 -3.11117 0.00007 0.00383 -0.00169 0.00214 -3.10903 D11 -1.01885 -0.00003 0.00196 -0.00204 -0.00008 -1.01893 D12 1.00969 0.00002 0.00268 -0.00098 0.00170 1.01139 D13 1.03667 0.00011 0.00413 -0.00146 0.00266 1.03933 D14 3.12899 0.00001 0.00226 -0.00182 0.00045 3.12944 D15 -1.12566 0.00006 0.00298 -0.00075 0.00222 -1.12343 D16 -0.98120 0.00000 0.00350 -0.00293 0.00057 -0.98063 D17 1.11112 -0.00010 0.00163 -0.00328 -0.00165 1.10947 D18 3.13966 -0.00005 0.00235 -0.00222 0.00013 3.13978 D19 3.06252 -0.00012 -0.00838 -0.00144 -0.00981 3.05270 D20 -1.10050 -0.00031 -0.00884 -0.00239 -0.01123 -1.11173 D21 0.86190 -0.00003 -0.00742 -0.00029 -0.00772 0.85418 D22 0.94496 0.00005 -0.00722 -0.00004 -0.00726 0.93770 D23 3.06512 -0.00015 -0.00768 -0.00099 -0.00867 3.05645 D24 -1.25566 0.00013 -0.00627 0.00111 -0.00516 -1.26082 D25 -1.04885 0.00001 -0.00741 -0.00148 -0.00889 -1.05774 D26 1.07132 -0.00018 -0.00787 -0.00243 -0.01031 1.06101 D27 3.03372 0.00010 -0.00646 -0.00033 -0.00679 3.02693 D28 3.11812 0.00010 0.00288 -0.00010 0.00278 3.12090 D29 -1.07405 0.00008 0.00278 -0.00036 0.00241 -1.07164 D30 1.00983 0.00009 0.00314 -0.00038 0.00276 1.01259 D31 0.98202 0.00001 0.00339 0.00007 0.00346 0.98548 D32 3.07304 -0.00001 0.00328 -0.00019 0.00309 3.07613 D33 -1.12627 0.00000 0.00365 -0.00021 0.00344 -1.12283 D34 -0.96582 -0.00004 0.00196 -0.00154 0.00042 -0.96539 D35 1.12520 -0.00007 0.00186 -0.00181 0.00005 1.12525 D36 -3.07411 -0.00005 0.00222 -0.00183 0.00040 -3.07371 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.017158 0.001800 NO RMS Displacement 0.005617 0.001200 NO Predicted change in Energy=-6.208347D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017705 -0.022489 -0.036565 2 6 0 -0.005624 -0.015862 1.494969 3 6 0 1.411923 0.053432 2.073520 4 6 0 1.499839 0.018686 3.596491 5 6 0 2.923747 -0.034250 4.130637 6 1 0 2.939919 -0.036742 5.223757 7 1 0 3.413387 -0.950976 3.775616 8 1 0 3.506604 0.823528 3.779955 9 35 0 0.602726 1.644773 4.368931 10 1 0 0.899455 -0.799479 4.001315 11 1 0 1.992987 -0.808404 1.707399 12 1 0 1.926310 0.951333 1.705814 13 1 0 -0.585399 0.835198 1.870208 14 1 0 -0.505050 -0.920208 1.871131 15 1 0 -1.041431 -0.070764 -0.423842 16 1 0 0.447621 0.884956 -0.440568 17 1 0 0.531103 -0.883203 -0.438769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531595 0.000000 3 C 2.549913 1.532632 0.000000 4 C 3.937478 2.585345 1.525902 0.000000 5 C 5.100769 3.940596 2.554414 1.521718 0.000000 6 H 6.034793 4.751896 3.502413 2.173683 1.093243 7 H 5.212217 4.214905 2.812796 2.152672 1.098259 8 H 5.263300 4.273345 2.809388 2.169916 1.094753 9 Br 4.751115 3.374531 2.907934 2.011377 2.874551 10 H 4.213000 2.777588 2.169440 1.092583 2.167962 11 H 2.775240 2.160485 1.102017 2.120364 2.708821 12 H 2.786290 2.170781 1.098193 2.150899 2.801074 13 H 2.166491 1.096014 2.154481 2.827537 4.263752 14 H 2.163957 1.099440 2.159565 2.806772 4.200825 15 H 1.095595 2.181226 3.503025 4.757009 6.038812 16 H 1.096906 2.182477 2.818147 4.260920 5.279399 17 H 1.097173 2.186252 2.822184 4.246785 5.227326 6 7 8 9 10 6 H 0.000000 7 H 1.776826 0.000000 8 H 1.773630 1.776956 0.000000 9 Br 3.003447 3.871661 3.074711 0.000000 10 H 2.497925 2.528586 3.079023 2.489490 0.000000 11 H 3.722488 2.513043 3.041336 3.877455 2.541248 12 H 3.792046 3.180291 2.610694 3.053675 3.064163 13 H 4.943120 4.776116 4.515723 2.882824 3.068970 14 H 4.887579 4.356852 4.772588 3.747706 2.554386 15 H 6.909970 6.185113 6.257499 5.349485 4.886724 16 H 6.256650 5.471985 5.212866 4.871619 4.771981 17 H 6.211529 5.106191 5.437294 5.432290 4.456123 11 12 13 14 15 11 H 0.000000 12 H 1.761000 0.000000 13 H 3.062026 2.519761 0.000000 14 H 2.505892 3.072704 1.757245 0.000000 15 H 3.780740 3.793100 2.508265 2.505227 0.000000 16 H 3.141558 2.607276 2.531658 3.083854 1.769450 17 H 2.597833 3.148232 3.087208 2.531920 1.770069 16 17 16 H 0.000000 17 H 1.770130 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.420575 -0.423018 -0.211410 2 6 0 2.009725 -0.376532 0.382832 3 6 0 1.167402 0.770559 -0.186059 4 6 0 -0.236886 0.902755 0.396072 5 6 0 -0.998118 2.122754 -0.101677 6 1 0 -2.004175 2.166235 0.323927 7 1 0 -0.459405 3.034031 0.190787 8 1 0 -1.086392 2.112019 -1.192813 9 35 0 -1.317675 -0.733534 -0.051241 10 1 0 -0.208250 0.878132 1.488002 11 1 0 1.679075 1.726156 0.012603 12 1 0 1.094987 0.680228 -1.278133 13 1 0 1.493088 -1.324757 0.195212 14 1 0 2.073534 -0.269991 1.475235 15 1 0 4.000242 -1.251618 0.210178 16 1 0 3.388190 -0.560201 -1.299222 17 1 0 3.971538 0.504356 -0.010897 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2434397 1.1869034 0.9139803 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 267 primitive gaussians, 127 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 420.5790150511 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T EigKep= 7.45D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135421/Gau-1981555.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000401 -0.000178 0.000670 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=34111187. 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) = -2768.88101837 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028123 0.000003387 -0.000137874 2 6 -0.000193679 -0.000005294 0.000106178 3 6 0.000182236 0.000041627 -0.000046992 4 6 0.000031266 -0.000080441 -0.000028702 5 6 0.000008225 0.000014839 0.000033646 6 1 -0.000023528 -0.000000797 -0.000002777 7 1 -0.000006396 -0.000017612 -0.000016819 8 1 -0.000031362 -0.000004256 -0.000010833 9 35 -0.000030942 0.000096417 0.000036258 10 1 0.000032788 -0.000006387 0.000000046 11 1 -0.000064591 -0.000004717 0.000007829 12 1 -0.000026421 -0.000010242 0.000027832 13 1 0.000057074 -0.000003904 -0.000038080 14 1 0.000054486 -0.000014231 -0.000018622 15 1 -0.000006029 -0.000003883 0.000032088 16 1 -0.000005150 -0.000003388 0.000032393 17 1 -0.000006099 -0.000001119 0.000024427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193679 RMS 0.000053750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105228 RMS 0.000024558 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.54D-06 DEPred=-6.21D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.83D-02 DXNew= 1.6941D+00 8.4810D-02 Trust test= 1.05D+00 RLast= 2.83D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00234 0.00237 0.00237 0.00394 0.03195 Eigenvalues --- 0.03417 0.03582 0.04588 0.04750 0.05011 Eigenvalues --- 0.05378 0.05396 0.05410 0.05626 0.08270 Eigenvalues --- 0.08776 0.10038 0.12131 0.12351 0.13217 Eigenvalues --- 0.15626 0.16000 0.16002 0.16005 0.16086 Eigenvalues --- 0.16358 0.17984 0.22166 0.22991 0.23493 Eigenvalues --- 0.28223 0.28544 0.29021 0.32794 0.34662 Eigenvalues --- 0.34774 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34968 0.35009 0.35141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-4.32787537D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21637 -0.18146 -0.03713 0.00222 Iteration 1 RMS(Cart)= 0.00071726 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89430 0.00005 0.00042 -0.00017 0.00025 2.89455 R2 2.07037 -0.00001 -0.00004 0.00002 -0.00002 2.07035 R3 2.07285 -0.00002 -0.00003 -0.00002 -0.00005 2.07280 R4 2.07336 -0.00001 -0.00002 -0.00002 -0.00004 2.07332 R5 2.89625 0.00007 0.00050 -0.00018 0.00032 2.89657 R6 2.07117 -0.00005 -0.00008 -0.00007 -0.00015 2.07102 R7 2.07764 -0.00002 -0.00005 -0.00002 -0.00007 2.07757 R8 2.88354 0.00001 0.00039 -0.00035 0.00005 2.88358 R9 2.08251 -0.00003 -0.00011 -0.00000 -0.00011 2.08240 R10 2.07528 -0.00003 -0.00005 -0.00005 -0.00011 2.07518 R11 2.87563 -0.00005 0.00042 -0.00058 -0.00015 2.87548 R12 3.80095 0.00011 0.00018 0.00064 0.00082 3.80177 R13 2.06468 -0.00001 0.00000 -0.00005 -0.00004 2.06464 R14 2.06593 -0.00000 -0.00001 0.00000 -0.00001 2.06592 R15 2.07541 0.00002 -0.00001 0.00007 0.00006 2.07547 R16 2.06878 -0.00002 0.00001 -0.00007 -0.00005 2.06873 A1 1.94017 -0.00004 -0.00006 -0.00021 -0.00027 1.93990 A2 1.94053 -0.00003 -0.00014 -0.00006 -0.00020 1.94033 A3 1.94552 -0.00002 -0.00009 -0.00002 -0.00011 1.94541 A4 1.87827 0.00003 0.00008 0.00012 0.00020 1.87847 A5 1.87889 0.00003 0.00007 0.00009 0.00016 1.87905 A6 1.87735 0.00003 0.00015 0.00011 0.00026 1.87761 A7 1.96597 0.00000 0.00002 -0.00011 -0.00009 1.96588 A8 1.91935 -0.00001 -0.00009 0.00000 -0.00009 1.91926 A9 1.91238 0.00000 -0.00008 0.00006 -0.00002 1.91236 A10 1.90172 -0.00000 0.00006 -0.00015 -0.00009 1.90163 A11 1.90517 -0.00002 -0.00026 -0.00007 -0.00033 1.90484 A12 1.85593 0.00003 0.00037 0.00028 0.00066 1.85658 A13 2.01421 -0.00005 -0.00002 -0.00044 -0.00046 2.01375 A14 1.90383 -0.00002 -0.00030 -0.00012 -0.00042 1.90341 A15 1.92175 0.00003 0.00012 0.00014 0.00026 1.92201 A16 1.85814 0.00003 0.00007 0.00008 0.00015 1.85829 A17 1.90267 0.00000 -0.00014 0.00019 0.00005 1.90272 A18 1.85585 0.00001 0.00030 0.00020 0.00049 1.85634 A19 1.98782 0.00004 -0.00003 0.00026 0.00023 1.98806 A20 1.91685 -0.00001 0.00008 -0.00022 -0.00014 1.91672 A21 1.93392 -0.00000 -0.00018 0.00024 0.00006 1.93399 A22 1.88670 -0.00002 -0.00021 0.00005 -0.00016 1.88654 A23 1.93701 -0.00003 -0.00007 -0.00016 -0.00022 1.93679 A24 1.79057 0.00002 0.00046 -0.00025 0.00021 1.79078 A25 1.94432 -0.00002 -0.00005 -0.00011 -0.00015 1.94416 A26 1.91001 -0.00001 -0.00007 -0.00003 -0.00011 1.90990 A27 1.93745 -0.00003 0.00007 -0.00028 -0.00021 1.93723 A28 1.89096 0.00002 0.00001 0.00016 0.00017 1.89113 A29 1.89041 0.00003 0.00003 0.00017 0.00020 1.89061 A30 1.88926 0.00002 0.00001 0.00012 0.00013 1.88939 D1 -3.13998 -0.00000 -0.00031 -0.00007 -0.00038 -3.14037 D2 -1.01512 -0.00001 -0.00028 -0.00033 -0.00061 -1.01574 D3 1.01889 0.00002 0.00007 0.00005 0.00012 1.01901 D4 -1.04778 -0.00001 -0.00034 -0.00011 -0.00045 -1.04823 D5 1.07708 -0.00002 -0.00031 -0.00037 -0.00068 1.07640 D6 3.11109 0.00001 0.00004 0.00001 0.00005 3.11115 D7 1.04686 -0.00000 -0.00030 -0.00003 -0.00033 1.04653 D8 -3.11147 -0.00001 -0.00027 -0.00029 -0.00056 -3.11203 D9 -1.07746 0.00002 0.00008 0.00009 0.00017 -1.07729 D10 -3.10903 -0.00000 -0.00019 -0.00021 -0.00040 -3.10943 D11 -1.01893 -0.00001 -0.00034 -0.00049 -0.00083 -1.01976 D12 1.01139 0.00001 -0.00009 -0.00024 -0.00034 1.01105 D13 1.03933 0.00001 -0.00013 -0.00004 -0.00017 1.03916 D14 3.12944 0.00000 -0.00028 -0.00032 -0.00060 3.12883 D15 -1.12343 0.00002 -0.00003 -0.00007 -0.00011 -1.12354 D16 -0.98063 -0.00001 -0.00047 -0.00025 -0.00072 -0.98136 D17 1.10947 -0.00002 -0.00062 -0.00053 -0.00115 1.10832 D18 3.13978 -0.00000 -0.00037 -0.00029 -0.00066 3.13913 D19 3.05270 -0.00002 -0.00073 -0.00003 -0.00076 3.05194 D20 -1.11173 -0.00002 -0.00096 0.00006 -0.00090 -1.11264 D21 0.85418 -0.00000 -0.00047 -0.00023 -0.00070 0.85349 D22 0.93770 0.00002 -0.00038 0.00035 -0.00004 0.93766 D23 3.05645 0.00001 -0.00062 0.00043 -0.00018 3.05627 D24 -1.26082 0.00003 -0.00012 0.00015 0.00002 -1.26080 D25 -1.05774 -0.00001 -0.00070 -0.00001 -0.00071 -1.05845 D26 1.06101 -0.00002 -0.00093 0.00007 -0.00086 1.06015 D27 3.02693 -0.00000 -0.00044 -0.00021 -0.00065 3.02628 D28 3.12090 -0.00000 0.00009 0.00018 0.00027 3.12117 D29 -1.07164 0.00000 0.00003 0.00028 0.00031 -1.07133 D30 1.01259 -0.00000 0.00004 0.00023 0.00027 1.01285 D31 0.98548 -0.00000 0.00016 0.00024 0.00040 0.98589 D32 3.07613 0.00000 0.00010 0.00034 0.00044 3.07657 D33 -1.12283 0.00000 0.00011 0.00029 0.00040 -1.12243 D34 -0.96539 0.00000 -0.00023 0.00059 0.00036 -0.96504 D35 1.12525 0.00000 -0.00029 0.00069 0.00040 1.12565 D36 -3.07371 0.00000 -0.00028 0.00064 0.00036 -3.07335 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002568 0.001800 NO RMS Displacement 0.000717 0.001200 YES Predicted change in Energy=-2.161701D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017937 -0.022396 -0.036634 2 6 0 -0.005518 -0.016201 1.495032 3 6 0 1.412329 0.053609 2.073230 4 6 0 1.499998 0.018987 3.596244 5 6 0 2.923598 -0.034528 4.130919 6 1 0 2.939167 -0.037168 5.224041 7 1 0 3.412981 -0.951418 3.775865 8 1 0 3.506700 0.823146 3.780475 9 35 0 0.603475 1.646132 4.368273 10 1 0 0.899268 -0.798869 4.001116 11 1 0 1.993030 -0.808415 1.707155 12 1 0 1.926502 0.951559 1.705518 13 1 0 -0.585395 0.834577 1.870523 14 1 0 -0.503967 -0.921120 1.871010 15 1 0 -1.041800 -0.071439 -0.423414 16 1 0 0.446489 0.885642 -0.440261 17 1 0 0.531490 -0.882572 -0.439091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531729 0.000000 3 C 2.550091 1.532800 0.000000 4 C 3.937466 2.585132 1.525927 0.000000 5 C 5.101105 3.940553 2.554562 1.521637 0.000000 6 H 6.034847 4.751538 3.502439 2.173495 1.093236 7 H 5.212430 4.214614 2.812766 2.152546 1.098292 8 H 5.263870 4.273574 2.809495 2.169669 1.094726 9 Br 4.751141 3.374869 2.908195 2.011812 2.874705 10 H 4.212790 2.776989 2.169491 1.092560 2.167713 11 H 2.775358 2.160276 1.101957 2.120455 2.709149 12 H 2.786489 2.171075 1.098136 2.150916 2.801631 13 H 2.166486 1.095935 2.154507 2.827042 4.263539 14 H 2.164032 1.099404 2.159439 2.806441 4.200171 15 H 1.095582 2.181138 3.503087 4.756739 6.038848 16 H 1.096877 2.182428 2.818291 4.260792 5.280007 17 H 1.097152 2.186277 2.822069 4.246733 5.227461 6 7 8 9 10 6 H 0.000000 7 H 1.776954 0.000000 8 H 1.773730 1.777043 0.000000 9 Br 3.003547 3.871891 3.074334 0.000000 10 H 2.497382 2.528391 3.078687 2.490046 0.000000 11 H 3.722698 2.513220 3.041685 3.877785 2.541390 12 H 3.792502 3.180768 2.611314 3.053375 3.064144 13 H 4.942525 4.775680 4.515893 2.882844 3.067865 14 H 4.886651 4.355672 4.772208 3.748805 2.553697 15 H 6.909632 6.184932 6.257940 5.349509 4.886038 16 H 6.256943 5.472713 5.213771 4.870831 4.771626 17 H 6.211496 5.106231 5.437471 5.432336 4.456199 11 12 13 14 15 11 H 0.000000 12 H 1.761231 0.000000 13 H 3.061762 2.520027 0.000000 14 H 2.504903 3.072701 1.757585 0.000000 15 H 3.780562 3.793375 2.508250 2.505115 0.000000 16 H 3.142135 2.607518 2.531228 3.083785 1.769546 17 H 2.597686 3.147927 3.087126 2.531842 1.770148 16 17 16 H 0.000000 17 H 1.770256 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.420553 -0.423505 -0.211525 2 6 0 2.009869 -0.376027 0.383377 3 6 0 1.167487 0.770664 -0.186685 4 6 0 -0.236623 0.903046 0.395899 5 6 0 -0.998199 2.122828 -0.101605 6 1 0 -2.003934 2.166228 0.324750 7 1 0 -0.459206 3.034158 0.190301 8 1 0 -1.087088 2.111623 -1.192659 9 35 0 -1.317745 -0.733617 -0.051197 10 1 0 -0.207688 0.878704 1.487804 11 1 0 1.679368 1.726179 0.011502 12 1 0 1.094721 0.679391 -1.278599 13 1 0 1.493009 -1.324274 0.196945 14 1 0 2.074230 -0.267624 1.475529 15 1 0 4.000162 -1.251513 0.211270 16 1 0 3.387418 -0.562492 -1.299056 17 1 0 3.971551 0.504180 -0.012664 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2428478 1.1868238 0.9139141 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 267 primitive gaussians, 127 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 420.5549998552 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T EigKep= 7.45D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135421/Gau-1981555.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000121 -0.000022 0.000010 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=34111187. 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) = -2768.88101858 A.U. after 7 cycles NFock= 7 Conv=0.32D-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 0.000006848 0.000000359 -0.000016702 2 6 -0.000030964 0.000002461 0.000015073 3 6 0.000023581 0.000010315 0.000002540 4 6 0.000006583 -0.000023639 -0.000017224 5 6 0.000005025 0.000018117 0.000006619 6 1 0.000000751 0.000000536 -0.000002502 7 1 -0.000004169 0.000002157 0.000000515 8 1 0.000005101 -0.000003235 0.000000979 9 35 0.000005369 -0.000004576 -0.000003570 10 1 -0.000011329 0.000006450 0.000003956 11 1 -0.000003886 -0.000002720 0.000005325 12 1 -0.000008172 -0.000004897 0.000001725 13 1 0.000003994 -0.000001644 -0.000006662 14 1 0.000008437 0.000005097 -0.000003077 15 1 -0.000002327 -0.000001550 0.000003293 16 1 -0.000001599 -0.000004104 0.000005141 17 1 -0.000003241 0.000000873 0.000004572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030964 RMS 0.000009084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014773 RMS 0.000004285 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.04D-07 DEPred=-2.16D-07 R= 9.45D-01 Trust test= 9.45D-01 RLast= 3.59D-03 DXMaxT set to 1.01D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00234 0.00237 0.00238 0.00393 0.03161 Eigenvalues --- 0.03409 0.03665 0.04210 0.04746 0.05017 Eigenvalues --- 0.05378 0.05398 0.05415 0.05630 0.08279 Eigenvalues --- 0.08773 0.10099 0.12057 0.12575 0.13395 Eigenvalues --- 0.15254 0.15996 0.16000 0.16003 0.16260 Eigenvalues --- 0.16556 0.17927 0.22189 0.22974 0.23250 Eigenvalues --- 0.27915 0.28568 0.29403 0.32876 0.34565 Eigenvalues --- 0.34767 0.34801 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34868 0.35012 0.35049 0.35180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-8.10796935D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01790 -0.00242 -0.00734 -0.00672 -0.00142 Iteration 1 RMS(Cart)= 0.00008230 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89455 0.00000 0.00003 0.00000 0.00003 2.89458 R2 2.07035 0.00000 -0.00000 0.00000 0.00000 2.07035 R3 2.07280 -0.00000 -0.00000 -0.00001 -0.00002 2.07278 R4 2.07332 -0.00000 -0.00000 -0.00001 -0.00001 2.07330 R5 2.89657 0.00001 0.00004 0.00003 0.00007 2.89664 R6 2.07102 -0.00001 -0.00001 -0.00002 -0.00003 2.07099 R7 2.07757 -0.00001 -0.00000 -0.00003 -0.00003 2.07754 R8 2.88358 -0.00001 0.00002 -0.00004 -0.00002 2.88356 R9 2.08240 -0.00000 -0.00000 -0.00001 -0.00001 2.08239 R10 2.07518 -0.00001 -0.00001 -0.00002 -0.00003 2.07515 R11 2.87548 0.00001 0.00001 0.00001 0.00001 2.87549 R12 3.80177 -0.00001 0.00012 -0.00010 0.00002 3.80179 R13 2.06464 0.00000 -0.00001 0.00001 0.00001 2.06465 R14 2.06592 -0.00000 -0.00000 -0.00000 -0.00001 2.06591 R15 2.07547 -0.00000 0.00000 -0.00001 -0.00001 2.07546 R16 2.06873 -0.00000 -0.00000 -0.00000 -0.00000 2.06873 A1 1.93990 -0.00000 0.00001 -0.00004 -0.00003 1.93987 A2 1.94033 -0.00000 -0.00001 -0.00002 -0.00004 1.94030 A3 1.94541 -0.00000 -0.00001 -0.00000 -0.00001 1.94540 A4 1.87847 0.00000 0.00000 0.00003 0.00003 1.87850 A5 1.87905 0.00000 0.00000 0.00001 0.00002 1.87907 A6 1.87761 0.00000 0.00001 0.00002 0.00003 1.87764 A7 1.96588 -0.00000 0.00003 -0.00006 -0.00003 1.96585 A8 1.91926 -0.00000 -0.00001 -0.00001 -0.00002 1.91924 A9 1.91236 0.00000 -0.00001 0.00000 -0.00001 1.91236 A10 1.90163 0.00000 -0.00001 0.00004 0.00003 1.90166 A11 1.90484 -0.00000 -0.00003 -0.00002 -0.00005 1.90479 A12 1.85658 0.00000 0.00002 0.00006 0.00008 1.85666 A13 2.01375 -0.00000 -0.00003 -0.00001 -0.00004 2.01371 A14 1.90341 0.00000 -0.00002 -0.00000 -0.00002 1.90339 A15 1.92201 -0.00000 0.00001 -0.00002 -0.00001 1.92200 A16 1.85829 -0.00000 0.00005 -0.00007 -0.00002 1.85827 A17 1.90272 0.00000 -0.00001 0.00003 0.00002 1.90274 A18 1.85634 0.00000 -0.00000 0.00007 0.00007 1.85641 A19 1.98806 0.00001 0.00006 0.00002 0.00008 1.98814 A20 1.91672 -0.00000 -0.00003 -0.00003 -0.00006 1.91665 A21 1.93399 -0.00000 0.00001 0.00003 0.00004 1.93403 A22 1.88654 -0.00001 -0.00003 -0.00006 -0.00009 1.88644 A23 1.93679 0.00000 0.00001 0.00008 0.00009 1.93688 A24 1.79078 -0.00000 -0.00003 -0.00006 -0.00008 1.79069 A25 1.94416 -0.00000 0.00001 -0.00001 -0.00001 1.94416 A26 1.90990 -0.00001 -0.00001 -0.00004 -0.00005 1.90985 A27 1.93723 0.00001 0.00000 0.00006 0.00006 1.93729 A28 1.89113 0.00000 -0.00000 -0.00000 -0.00001 1.89112 A29 1.89061 -0.00000 0.00001 0.00000 0.00001 1.89062 A30 1.88939 -0.00000 -0.00001 0.00000 -0.00001 1.88938 D1 -3.14037 -0.00000 -0.00002 -0.00005 -0.00007 -3.14044 D2 -1.01574 -0.00000 -0.00002 -0.00005 -0.00007 -1.01581 D3 1.01901 0.00000 -0.00000 0.00001 0.00001 1.01902 D4 -1.04823 -0.00000 -0.00002 -0.00006 -0.00008 -1.04830 D5 1.07640 -0.00000 -0.00002 -0.00006 -0.00007 1.07633 D6 3.11115 0.00000 -0.00000 0.00001 0.00001 3.11115 D7 1.04653 -0.00000 -0.00002 -0.00004 -0.00007 1.04646 D8 -3.11203 -0.00000 -0.00002 -0.00005 -0.00007 -3.11210 D9 -1.07729 0.00000 -0.00001 0.00002 0.00001 -1.07727 D10 -3.10943 0.00000 -0.00008 0.00010 0.00001 -3.10942 D11 -1.01976 -0.00000 -0.00005 0.00000 -0.00005 -1.01981 D12 1.01105 0.00000 -0.00005 0.00008 0.00002 1.01107 D13 1.03916 0.00000 -0.00009 0.00013 0.00004 1.03920 D14 3.12883 -0.00000 -0.00005 0.00003 -0.00002 3.12881 D15 -1.12354 0.00000 -0.00006 0.00011 0.00005 -1.12349 D16 -0.98136 -0.00000 -0.00009 0.00005 -0.00004 -0.98140 D17 1.10832 -0.00000 -0.00006 -0.00005 -0.00011 1.10821 D18 3.13913 -0.00000 -0.00006 0.00002 -0.00004 3.13909 D19 3.05194 0.00001 -0.00002 0.00008 0.00006 3.05200 D20 -1.11264 0.00000 -0.00005 -0.00000 -0.00005 -1.11269 D21 0.85349 -0.00000 -0.00009 -0.00007 -0.00016 0.85333 D22 0.93766 0.00001 -0.00002 0.00014 0.00012 0.93778 D23 3.05627 0.00000 -0.00005 0.00005 0.00001 3.05627 D24 -1.26080 -0.00000 -0.00009 -0.00001 -0.00010 -1.26090 D25 -1.05845 0.00000 -0.00004 0.00008 0.00004 -1.05842 D26 1.06015 -0.00000 -0.00006 -0.00001 -0.00007 1.06008 D27 3.02628 -0.00001 -0.00011 -0.00008 -0.00018 3.02609 D28 3.12117 -0.00000 -0.00008 -0.00006 -0.00013 3.12103 D29 -1.07133 -0.00000 -0.00008 -0.00010 -0.00018 -1.07151 D30 1.01285 -0.00000 -0.00009 -0.00009 -0.00018 1.01267 D31 0.98589 0.00000 -0.00005 0.00001 -0.00004 0.98584 D32 3.07657 -0.00000 -0.00005 -0.00003 -0.00009 3.07648 D33 -1.12243 -0.00000 -0.00007 -0.00003 -0.00009 -1.12252 D34 -0.96504 0.00000 -0.00000 0.00006 0.00006 -0.96498 D35 1.12565 0.00000 -0.00001 0.00002 0.00002 1.12567 D36 -3.07335 0.00000 -0.00002 0.00003 0.00001 -3.07334 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000342 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-7.072076D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5317 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0956 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0972 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5328 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0959 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0994 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5259 -DE/DX = 0.0 ! ! R9 R(3,11) 1.102 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0981 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5216 -DE/DX = 0.0 ! ! R12 R(4,9) 2.0118 -DE/DX = 0.0 ! ! R13 R(4,10) 1.0926 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0932 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0983 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0947 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.1481 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.1728 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.464 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.6281 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.6618 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.5789 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6366 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.9657 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.5704 -DE/DX = 0.0 ! ! A10 A(3,2,13) 108.9556 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.1392 -DE/DX = 0.0 ! ! A12 A(13,2,14) 106.3744 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.3793 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.0571 -DE/DX = 0.0 ! ! A15 A(2,3,12) 110.1231 -DE/DX = 0.0 ! ! A16 A(4,3,11) 106.4719 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.0179 -DE/DX = 0.0 ! ! A18 A(11,3,12) 106.3606 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.9074 -DE/DX = 0.0 ! ! A20 A(3,4,9) 109.8197 -DE/DX = 0.0 ! ! A21 A(3,4,10) 110.8093 -DE/DX = 0.0 ! ! A22 A(5,4,9) 108.0907 -DE/DX = 0.0 ! ! A23 A(5,4,10) 110.9696 -DE/DX = 0.0 ! ! A24 A(9,4,10) 102.6039 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.3924 -DE/DX = 0.0 ! ! A26 A(4,5,7) 109.4293 -DE/DX = 0.0 ! ! A27 A(4,5,8) 110.9953 -DE/DX = 0.0 ! ! A28 A(6,5,7) 108.3537 -DE/DX = 0.0 ! ! A29 A(6,5,8) 108.3242 -DE/DX = 0.0 ! ! A30 A(7,5,8) 108.2541 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -179.9297 -DE/DX = 0.0 ! ! D2 D(15,1,2,13) -58.1974 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 58.3848 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) -60.059 -DE/DX = 0.0 ! ! D5 D(16,1,2,13) 61.6733 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) 178.2555 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 59.9615 -DE/DX = 0.0 ! ! D8 D(17,1,2,13) -178.3062 -DE/DX = 0.0 ! ! D9 D(17,1,2,14) -61.724 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -178.1575 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -58.4279 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 57.929 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) 59.5395 -DE/DX = 0.0 ! ! D14 D(13,2,3,11) 179.269 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -64.374 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -56.2278 -DE/DX = 0.0 ! ! D17 D(14,2,3,11) 63.5018 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 179.8587 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 174.8635 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -63.7493 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 48.9012 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) 53.724 -DE/DX = 0.0 ! ! D23 D(11,3,4,9) 175.1112 -DE/DX = 0.0 ! ! D24 D(11,3,4,10) -72.2383 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -60.645 -DE/DX = 0.0 ! ! D26 D(12,3,4,9) 60.7423 -DE/DX = 0.0 ! ! D27 D(12,3,4,10) 173.3928 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 178.8297 -DE/DX = 0.0 ! ! D29 D(3,4,5,7) -61.3829 -DE/DX = 0.0 ! ! D30 D(3,4,5,8) 58.0322 -DE/DX = 0.0 ! ! D31 D(9,4,5,6) 56.4871 -DE/DX = 0.0 ! ! D32 D(9,4,5,7) 176.2745 -DE/DX = 0.0 ! ! D33 D(9,4,5,8) -64.3105 -DE/DX = 0.0 ! ! D34 D(10,4,5,6) -55.2925 -DE/DX = 0.0 ! ! D35 D(10,4,5,7) 64.4949 -DE/DX = 0.0 ! ! D36 D(10,4,5,8) -176.09 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017937 -0.022396 -0.036634 2 6 0 -0.005518 -0.016201 1.495032 3 6 0 1.412329 0.053609 2.073230 4 6 0 1.499998 0.018987 3.596244 5 6 0 2.923598 -0.034528 4.130919 6 1 0 2.939167 -0.037168 5.224041 7 1 0 3.412981 -0.951418 3.775865 8 1 0 3.506700 0.823146 3.780475 9 35 0 0.603475 1.646132 4.368273 10 1 0 0.899268 -0.798869 4.001116 11 1 0 1.993030 -0.808415 1.707155 12 1 0 1.926502 0.951559 1.705518 13 1 0 -0.585395 0.834577 1.870523 14 1 0 -0.503967 -0.921120 1.871010 15 1 0 -1.041800 -0.071439 -0.423414 16 1 0 0.446489 0.885642 -0.440261 17 1 0 0.531490 -0.882572 -0.439091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531729 0.000000 3 C 2.550091 1.532800 0.000000 4 C 3.937466 2.585132 1.525927 0.000000 5 C 5.101105 3.940553 2.554562 1.521637 0.000000 6 H 6.034847 4.751538 3.502439 2.173495 1.093236 7 H 5.212430 4.214614 2.812766 2.152546 1.098292 8 H 5.263870 4.273574 2.809495 2.169669 1.094726 9 Br 4.751141 3.374869 2.908195 2.011812 2.874705 10 H 4.212790 2.776989 2.169491 1.092560 2.167713 11 H 2.775358 2.160276 1.101957 2.120455 2.709149 12 H 2.786489 2.171075 1.098136 2.150916 2.801631 13 H 2.166486 1.095935 2.154507 2.827042 4.263539 14 H 2.164032 1.099404 2.159439 2.806441 4.200171 15 H 1.095582 2.181138 3.503087 4.756739 6.038848 16 H 1.096877 2.182428 2.818291 4.260792 5.280007 17 H 1.097152 2.186277 2.822069 4.246733 5.227461 6 7 8 9 10 6 H 0.000000 7 H 1.776954 0.000000 8 H 1.773730 1.777043 0.000000 9 Br 3.003547 3.871891 3.074334 0.000000 10 H 2.497382 2.528391 3.078687 2.490046 0.000000 11 H 3.722698 2.513220 3.041685 3.877785 2.541390 12 H 3.792502 3.180768 2.611314 3.053375 3.064144 13 H 4.942525 4.775680 4.515893 2.882844 3.067865 14 H 4.886651 4.355672 4.772208 3.748805 2.553697 15 H 6.909632 6.184932 6.257940 5.349509 4.886038 16 H 6.256943 5.472713 5.213771 4.870831 4.771626 17 H 6.211496 5.106231 5.437471 5.432336 4.456199 11 12 13 14 15 11 H 0.000000 12 H 1.761231 0.000000 13 H 3.061762 2.520027 0.000000 14 H 2.504903 3.072701 1.757585 0.000000 15 H 3.780562 3.793375 2.508250 2.505115 0.000000 16 H 3.142135 2.607518 2.531228 3.083785 1.769546 17 H 2.597686 3.147927 3.087126 2.531842 1.770148 16 17 16 H 0.000000 17 H 1.770256 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.420553 -0.423505 -0.211525 2 6 0 2.009869 -0.376027 0.383377 3 6 0 1.167487 0.770664 -0.186685 4 6 0 -0.236623 0.903046 0.395899 5 6 0 -0.998199 2.122828 -0.101605 6 1 0 -2.003934 2.166228 0.324750 7 1 0 -0.459206 3.034158 0.190301 8 1 0 -1.087088 2.111623 -1.192659 9 35 0 -1.317745 -0.733617 -0.051197 10 1 0 -0.207688 0.878704 1.487804 11 1 0 1.679368 1.726179 0.011502 12 1 0 1.094721 0.679391 -1.278599 13 1 0 1.493009 -1.324274 0.196945 14 1 0 2.074230 -0.267624 1.475529 15 1 0 4.000162 -1.251513 0.211270 16 1 0 3.387418 -0.562492 -1.299056 17 1 0 3.971551 0.504180 -0.012664 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2428478 1.1868238 0.9139141 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88613 -61.84830 -56.36866 -56.36511 -56.36501 Alpha occ. eigenvalues -- -10.24755 -10.19422 -10.19064 -10.18360 -10.17670 Alpha occ. eigenvalues -- -8.55923 -6.51237 -6.50055 -6.50048 -2.62809 Alpha occ. eigenvalues -- -2.62481 -2.62475 -2.61533 -2.61532 -0.83155 Alpha occ. eigenvalues -- -0.77094 -0.72173 -0.68826 -0.60298 -0.57699 Alpha occ. eigenvalues -- -0.47951 -0.45375 -0.43780 -0.42260 -0.40396 Alpha occ. eigenvalues -- -0.38935 -0.37087 -0.34550 -0.33819 -0.33301 Alpha occ. eigenvalues -- -0.32688 -0.26535 -0.26370 Alpha virt. eigenvalues -- 0.00311 0.08644 0.10541 0.11785 0.14131 Alpha virt. eigenvalues -- 0.14951 0.16327 0.16664 0.16855 0.18262 Alpha virt. eigenvalues -- 0.19174 0.19449 0.21073 0.23766 0.25466 Alpha virt. eigenvalues -- 0.25919 0.31273 0.42608 0.43283 0.45742 Alpha virt. eigenvalues -- 0.46971 0.47643 0.50414 0.51975 0.52599 Alpha virt. eigenvalues -- 0.54682 0.55954 0.56638 0.57432 0.64138 Alpha virt. eigenvalues -- 0.64996 0.67450 0.69284 0.72448 0.75725 Alpha virt. eigenvalues -- 0.78486 0.79788 0.84200 0.85859 0.87993 Alpha virt. eigenvalues -- 0.89175 0.89332 0.90911 0.92305 0.93048 Alpha virt. eigenvalues -- 0.94276 0.95805 0.96700 0.98732 1.00889 Alpha virt. eigenvalues -- 1.07690 1.11503 1.33996 1.40378 1.42864 Alpha virt. eigenvalues -- 1.47284 1.51961 1.56663 1.60806 1.71143 Alpha virt. eigenvalues -- 1.78792 1.80145 1.88060 1.89508 1.93752 Alpha virt. eigenvalues -- 1.95465 1.98189 1.99532 1.99847 2.08516 Alpha virt. eigenvalues -- 2.18438 2.20706 2.24073 2.29823 2.31530 Alpha virt. eigenvalues -- 2.36801 2.40849 2.42390 2.57083 2.57229 Alpha virt. eigenvalues -- 2.73210 2.77217 4.10683 4.20221 4.30687 Alpha virt. eigenvalues -- 4.40599 4.53300 8.65839 73.38250 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.063333 0.369581 -0.042089 0.003711 -0.000119 0.000001 2 C 0.369581 4.966659 0.386835 -0.034938 0.003902 -0.000122 3 C -0.042089 0.386835 5.049937 0.360281 -0.043839 0.004439 4 C 0.003711 -0.034938 0.360281 4.977253 0.357594 -0.027506 5 C -0.000119 0.003902 -0.043839 0.357594 5.127312 0.372872 6 H 0.000001 -0.000122 0.004439 -0.027506 0.372872 0.541168 7 H -0.000004 -0.000055 -0.003147 -0.029866 0.354503 -0.027990 8 H -0.000000 0.000018 -0.005616 -0.033533 0.375755 -0.028105 9 Br 0.000168 -0.011339 -0.051877 0.255315 -0.055932 -0.000170 10 H -0.000009 -0.004263 -0.046943 0.371632 -0.044337 -0.003281 11 H -0.003017 -0.039643 0.357025 -0.037484 -0.003503 -0.000044 12 H -0.003038 -0.037314 0.368448 -0.037839 -0.004285 -0.000074 13 H -0.034681 0.379152 -0.039234 -0.005762 0.000128 0.000003 14 H -0.038282 0.375847 -0.042775 -0.003595 0.000051 0.000000 15 H 0.374002 -0.027575 0.004064 -0.000124 0.000001 -0.000000 16 H 0.378470 -0.035035 -0.004721 0.000062 0.000001 0.000000 17 H 0.376667 -0.034693 -0.004672 -0.000011 -0.000003 0.000000 7 8 9 10 11 12 1 C -0.000004 -0.000000 0.000168 -0.000009 -0.003017 -0.003038 2 C -0.000055 0.000018 -0.011339 -0.004263 -0.039643 -0.037314 3 C -0.003147 -0.005616 -0.051877 -0.046943 0.357025 0.368448 4 C -0.029866 -0.033533 0.255315 0.371632 -0.037484 -0.037839 5 C 0.354503 0.375755 -0.055932 -0.044337 -0.003503 -0.004285 6 H -0.027990 -0.028105 -0.000170 -0.003281 -0.000044 -0.000074 7 H 0.577899 -0.028598 0.005333 -0.001974 0.003914 -0.000082 8 H -0.028598 0.545374 -0.000886 0.005203 -0.000121 0.004751 9 Br 0.005333 -0.000886 35.060315 -0.045099 0.005168 -0.001410 10 H -0.001974 0.005203 -0.045099 0.583532 -0.002006 0.005966 11 H 0.003914 -0.000121 0.005168 -0.002006 0.611470 -0.035369 12 H -0.000082 0.004751 -0.001410 0.005966 -0.035369 0.584203 13 H -0.000009 0.000005 0.014040 -0.000184 0.005597 -0.004687 14 H -0.000002 0.000007 0.000046 0.005571 -0.004872 0.005640 15 H 0.000000 0.000000 0.000009 -0.000000 -0.000029 -0.000034 16 H 0.000000 -0.000001 0.000030 0.000009 -0.000345 0.004665 17 H 0.000000 0.000000 -0.000006 0.000004 0.004660 -0.000336 13 14 15 16 17 1 C -0.034681 -0.038282 0.374002 0.378470 0.376667 2 C 0.379152 0.375847 -0.027575 -0.035035 -0.034693 3 C -0.039234 -0.042775 0.004064 -0.004721 -0.004672 4 C -0.005762 -0.003595 -0.000124 0.000062 -0.000011 5 C 0.000128 0.000051 0.000001 0.000001 -0.000003 6 H 0.000003 0.000000 -0.000000 0.000000 0.000000 7 H -0.000009 -0.000002 0.000000 0.000000 0.000000 8 H 0.000005 0.000007 0.000000 -0.000001 0.000000 9 Br 0.014040 0.000046 0.000009 0.000030 -0.000006 10 H -0.000184 0.005571 -0.000000 0.000009 0.000004 11 H 0.005597 -0.004872 -0.000029 -0.000345 0.004660 12 H -0.004687 0.005640 -0.000034 0.004665 -0.000336 13 H 0.561350 -0.036409 -0.002466 -0.004122 0.004726 14 H -0.036409 0.610104 -0.002754 0.005183 -0.004459 15 H -0.002466 -0.002754 0.569001 -0.030363 -0.031081 16 H -0.004122 0.005183 -0.030363 0.573421 -0.033027 17 H 0.004726 -0.004459 -0.031081 -0.033027 0.581985 Mulliken charges: 1 1 C -0.444695 2 C -0.257017 3 C -0.246116 4 C -0.115190 5 C -0.440102 6 H 0.168806 7 H 0.150078 8 H 0.165746 9 Br -0.173705 10 H 0.176181 11 H 0.138602 12 H 0.150794 13 H 0.162554 14 H 0.130699 15 H 0.147347 16 H 0.145772 17 H 0.140246 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011330 2 C 0.036236 3 C 0.043280 4 C 0.060991 5 C 0.044528 9 Br -0.173705 Electronic spatial extent (au): = 1270.0493 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3143 Y= 1.7648 Z= 0.3683 Tot= 2.2310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.8687 YY= -49.9624 ZZ= -51.2964 XY= -1.0124 XZ= 0.1338 YZ= 0.6943 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4929 YY= 1.4134 ZZ= 0.0795 XY= -1.0124 XZ= 0.1338 YZ= 0.6943 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.4416 YYY= -21.0106 ZZZ= -1.2488 XYY= -15.0901 XXY= -7.4655 XXZ= 0.3045 XZZ= -13.2961 YZZ= -6.2273 YYZ= -0.2690 XYZ= -0.6888 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.6022 YYYY= -414.2066 ZZZZ= -104.5220 XXXY= 29.3595 XXXZ= 7.4390 YYYX= 34.2429 YYYZ= 4.5319 ZZZX= 1.3406 ZZZY= 1.5129 XXYY= -239.7357 XXZZ= -198.4318 YYZZ= -89.4121 XXYZ= 2.2699 YYXZ= 3.3144 ZZXY= 8.3861 N-N= 4.205549998552D+02 E-N=-7.430385904148D+03 KE= 2.751129124316D+03 B after Tr= 0.039398 -0.099496 -0.129797 Rot= 0.999961 0.000198 0.005264 -0.007096 Ang= 1.01 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 Br,4,B8,3,A7,2,D6,0 H,4,B9,3,A8,2,D7,0 H,3,B10,2,A9,1,D8,0 H,3,B11,2,A10,1,D9,0 H,2,B12,1,A11,3,D10,0 H,2,B13,1,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.53172867 B2=1.53280031 B3=1.52592728 B4=1.52163656 B5=1.09323604 B6=1.09829195 B7=1.09472561 B8=2.01181164 B9=1.09255956 B10=1.10195688 B11=1.09813572 B12=1.09593522 B13=1.09940397 B14=1.09558204 B15=1.09687707 B16=1.09715232 A1=112.63662177 A2=115.37925792 A3=113.90743052 A4=111.39237976 A5=109.42932884 A6=110.99526252 A7=109.8197174 A8=110.80931173 A9=109.05714775 A10=110.12311292 A11=109.96570328 A12=109.57036935 A13=111.14806349 A14=111.17283635 A15=111.46395597 D1=-178.15748248 D2=174.86346827 D3=178.82972864 D4=-61.38286692 D5=58.03219501 D6=-63.74929439 D7=48.90123675 D8=-58.42794961 D9=57.92901725 D10=121.73227125 D11=-121.68551569 D12=-179.92967226 D13=-60.05899285 D14=59.9614944 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C5H11Br1\ANZOVINO\31-May-202 4\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H11Br 2-bromopent ane\\0,1\C,-0.0179366451,-0.0223960861,-0.0366338714\C,-0.0055181716,- 0.0162008691,1.4950319289\C,1.4123287342,0.0536085438,2.0732304886\C,1 .4999984257,0.0189868331,3.5962437637\C,2.9235983525,-0.0345281976,4.1 309186363\H,2.9391668445,-0.0371678677,5.2240406254\H,3.4129813058,-0. 9514179257,3.7758654462\H,3.5067000481,0.8231464364,3.7804749376\Br,0. 6034750387,1.6461324698,4.3682728882\H,0.8992683367,-0.7988689848,4.00 11161019\H,1.9930296432,-0.8084146984,1.7071548836\H,1.9265020586,0.95 15590537,1.7055176554\H,-0.5853947765,0.8345773389,1.8705230339\H,-0.5 039666498,-0.9211201642,1.8710096777\H,-1.04179997,-0.0714391184,-0.42 34137533\H,0.446488872,0.8856420194,-0.4402612303\H,0.5314897825,-0.88 25715868,-0.4390912124\\Version=ES64L-G16RevC.01\State=1-A\HF=-2768.88 10186\RMSD=3.171e-09\RMSF=9.084e-06\Dipole=0.3920513,-0.6764985,-0.398 8737\Quadrupole=0.5118805,0.4381272,-0.9500077,-0.5512588,0.5800061,-0 .8332165\PG=C01 [X(C5H11Br1)]\\@ The archive entry for this job was punched. IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 3 minutes 41.4 seconds. Elapsed time: 0 days 0 hours 3 minutes 43.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri May 31 16:03:20 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/135421/Gau-1981555.chk" ---------------------- C5H11Br 2-bromopentane ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0179366451,-0.0223960861,-0.0366338714 C,0,-0.0055181716,-0.0162008691,1.4950319289 C,0,1.4123287342,0.0536085438,2.0732304886 C,0,1.4999984257,0.0189868331,3.5962437637 C,0,2.9235983525,-0.0345281976,4.1309186363 H,0,2.9391668445,-0.0371678677,5.2240406254 H,0,3.4129813058,-0.9514179257,3.7758654462 H,0,3.5067000481,0.8231464364,3.7804749376 Br,0,0.6034750387,1.6461324698,4.3682728882 H,0,0.8992683367,-0.7988689848,4.0011161019 H,0,1.9930296432,-0.8084146984,1.7071548836 H,0,1.9265020586,0.9515590537,1.7055176554 H,0,-0.5853947765,0.8345773389,1.8705230339 H,0,-0.5039666498,-0.9211201642,1.8710096777 H,0,-1.04179997,-0.0714391184,-0.4234137533 H,0,0.446488872,0.8856420194,-0.4402612303 H,0,0.5314897825,-0.8825715868,-0.4390912124 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5317 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0956 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0969 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0972 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5328 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0959 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0994 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5259 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.102 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.0981 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5216 calculate D2E/DX2 analytically ! ! R12 R(4,9) 2.0118 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.0926 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0932 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0983 calculate D2E/DX2 analytically ! ! R16 R(5,8) 1.0947 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 111.1481 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 111.1728 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 111.464 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 107.6281 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 107.6618 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.5789 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.6366 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 109.9657 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 109.5704 calculate D2E/DX2 analytically ! ! A10 A(3,2,13) 108.9556 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 109.1392 calculate D2E/DX2 analytically ! ! A12 A(13,2,14) 106.3744 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 115.3793 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 109.0571 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 110.1231 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 106.4719 calculate D2E/DX2 analytically ! ! A17 A(4,3,12) 109.0179 calculate D2E/DX2 analytically ! ! A18 A(11,3,12) 106.3606 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.9074 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 109.8197 calculate D2E/DX2 analytically ! ! A21 A(3,4,10) 110.8093 calculate D2E/DX2 analytically ! ! A22 A(5,4,9) 108.0907 calculate D2E/DX2 analytically ! ! A23 A(5,4,10) 110.9696 calculate D2E/DX2 analytically ! ! A24 A(9,4,10) 102.6039 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.3924 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 109.4293 calculate D2E/DX2 analytically ! ! A27 A(4,5,8) 110.9953 calculate D2E/DX2 analytically ! ! A28 A(6,5,7) 108.3537 calculate D2E/DX2 analytically ! ! A29 A(6,5,8) 108.3242 calculate D2E/DX2 analytically ! ! A30 A(7,5,8) 108.2541 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -179.9297 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,13) -58.1974 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,14) 58.3848 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,3) -60.059 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,13) 61.6733 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,14) 178.2555 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) 59.9615 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,13) -178.3062 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,14) -61.724 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -178.1575 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,11) -58.4279 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 57.929 calculate D2E/DX2 analytically ! ! D13 D(13,2,3,4) 59.5395 calculate D2E/DX2 analytically ! ! D14 D(13,2,3,11) 179.269 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,12) -64.374 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,4) -56.2278 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,11) 63.5018 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,12) 179.8587 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 174.8635 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,9) -63.7493 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 48.9012 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,5) 53.724 calculate D2E/DX2 analytically ! ! D23 D(11,3,4,9) 175.1112 calculate D2E/DX2 analytically ! ! D24 D(11,3,4,10) -72.2383 calculate D2E/DX2 analytically ! ! D25 D(12,3,4,5) -60.645 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,9) 60.7423 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,10) 173.3928 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 178.8297 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,7) -61.3829 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,8) 58.0322 calculate D2E/DX2 analytically ! ! D31 D(9,4,5,6) 56.4871 calculate D2E/DX2 analytically ! ! D32 D(9,4,5,7) 176.2745 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,8) -64.3105 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,6) -55.2925 calculate D2E/DX2 analytically ! ! D35 D(10,4,5,7) 64.4949 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,8) -176.09 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017937 -0.022396 -0.036634 2 6 0 -0.005518 -0.016201 1.495032 3 6 0 1.412329 0.053609 2.073230 4 6 0 1.499998 0.018987 3.596244 5 6 0 2.923598 -0.034528 4.130919 6 1 0 2.939167 -0.037168 5.224041 7 1 0 3.412981 -0.951418 3.775865 8 1 0 3.506700 0.823146 3.780475 9 35 0 0.603475 1.646132 4.368273 10 1 0 0.899268 -0.798869 4.001116 11 1 0 1.993030 -0.808415 1.707155 12 1 0 1.926502 0.951559 1.705518 13 1 0 -0.585395 0.834577 1.870523 14 1 0 -0.503967 -0.921120 1.871010 15 1 0 -1.041800 -0.071439 -0.423414 16 1 0 0.446489 0.885642 -0.440261 17 1 0 0.531490 -0.882572 -0.439091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531729 0.000000 3 C 2.550091 1.532800 0.000000 4 C 3.937466 2.585132 1.525927 0.000000 5 C 5.101105 3.940553 2.554562 1.521637 0.000000 6 H 6.034847 4.751538 3.502439 2.173495 1.093236 7 H 5.212430 4.214614 2.812766 2.152546 1.098292 8 H 5.263870 4.273574 2.809495 2.169669 1.094726 9 Br 4.751141 3.374869 2.908195 2.011812 2.874705 10 H 4.212790 2.776989 2.169491 1.092560 2.167713 11 H 2.775358 2.160276 1.101957 2.120455 2.709149 12 H 2.786489 2.171075 1.098136 2.150916 2.801631 13 H 2.166486 1.095935 2.154507 2.827042 4.263539 14 H 2.164032 1.099404 2.159439 2.806441 4.200171 15 H 1.095582 2.181138 3.503087 4.756739 6.038848 16 H 1.096877 2.182428 2.818291 4.260792 5.280007 17 H 1.097152 2.186277 2.822069 4.246733 5.227461 6 7 8 9 10 6 H 0.000000 7 H 1.776954 0.000000 8 H 1.773730 1.777043 0.000000 9 Br 3.003547 3.871891 3.074334 0.000000 10 H 2.497382 2.528391 3.078687 2.490046 0.000000 11 H 3.722698 2.513220 3.041685 3.877785 2.541390 12 H 3.792502 3.180768 2.611314 3.053375 3.064144 13 H 4.942525 4.775680 4.515893 2.882844 3.067865 14 H 4.886651 4.355672 4.772208 3.748805 2.553697 15 H 6.909632 6.184932 6.257940 5.349509 4.886038 16 H 6.256943 5.472713 5.213771 4.870831 4.771626 17 H 6.211496 5.106231 5.437471 5.432336 4.456199 11 12 13 14 15 11 H 0.000000 12 H 1.761231 0.000000 13 H 3.061762 2.520027 0.000000 14 H 2.504903 3.072701 1.757585 0.000000 15 H 3.780562 3.793375 2.508250 2.505115 0.000000 16 H 3.142135 2.607518 2.531228 3.083785 1.769546 17 H 2.597686 3.147927 3.087126 2.531842 1.770148 16 17 16 H 0.000000 17 H 1.770256 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.420553 -0.423505 -0.211525 2 6 0 2.009869 -0.376027 0.383377 3 6 0 1.167487 0.770664 -0.186685 4 6 0 -0.236623 0.903046 0.395899 5 6 0 -0.998199 2.122828 -0.101605 6 1 0 -2.003934 2.166228 0.324750 7 1 0 -0.459206 3.034158 0.190301 8 1 0 -1.087088 2.111623 -1.192659 9 35 0 -1.317745 -0.733617 -0.051197 10 1 0 -0.207688 0.878704 1.487804 11 1 0 1.679368 1.726179 0.011502 12 1 0 1.094721 0.679391 -1.278599 13 1 0 1.493009 -1.324274 0.196945 14 1 0 2.074230 -0.267624 1.475529 15 1 0 4.000162 -1.251513 0.211270 16 1 0 3.387418 -0.562492 -1.299056 17 1 0 3.971551 0.504180 -0.012664 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2428478 1.1868238 0.9139141 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 267 primitive gaussians, 127 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 420.5549998552 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T EigKep= 7.45D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135421/Gau-1981555.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=34111187. 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) = -2768.88101858 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 127 NBasis= 127 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 127 NOA= 38 NOB= 38 NVA= 89 NVB= 89 **** Warning!!: The largest alpha MO coefficient is 0.19724188D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=34116469. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.26D-15 1.85D-09 XBig12= 5.42D+01 2.98D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.26D-15 1.85D-09 XBig12= 4.19D+00 4.67D-01. 51 vectors produced by pass 2 Test12= 6.26D-15 1.85D-09 XBig12= 6.57D-02 3.02D-02. 51 vectors produced by pass 3 Test12= 6.26D-15 1.85D-09 XBig12= 1.52D-04 1.58D-03. 51 vectors produced by pass 4 Test12= 6.26D-15 1.85D-09 XBig12= 1.77D-07 6.22D-05. 19 vectors produced by pass 5 Test12= 6.26D-15 1.85D-09 XBig12= 1.01D-10 1.22D-06. 3 vectors produced by pass 6 Test12= 6.26D-15 1.85D-09 XBig12= 5.84D-14 3.04D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 277 with 54 vectors. Isotropic polarizability for W= 0.000000 70.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88613 -61.84830 -56.36866 -56.36511 -56.36501 Alpha occ. eigenvalues -- -10.24755 -10.19422 -10.19064 -10.18360 -10.17670 Alpha occ. eigenvalues -- -8.55923 -6.51237 -6.50055 -6.50048 -2.62809 Alpha occ. eigenvalues -- -2.62481 -2.62475 -2.61533 -2.61532 -0.83155 Alpha occ. eigenvalues -- -0.77094 -0.72173 -0.68826 -0.60298 -0.57699 Alpha occ. eigenvalues -- -0.47951 -0.45375 -0.43780 -0.42260 -0.40396 Alpha occ. eigenvalues -- -0.38935 -0.37087 -0.34550 -0.33819 -0.33301 Alpha occ. eigenvalues -- -0.32688 -0.26535 -0.26370 Alpha virt. eigenvalues -- 0.00311 0.08644 0.10541 0.11785 0.14131 Alpha virt. eigenvalues -- 0.14951 0.16327 0.16664 0.16855 0.18262 Alpha virt. eigenvalues -- 0.19174 0.19449 0.21073 0.23766 0.25466 Alpha virt. eigenvalues -- 0.25919 0.31273 0.42608 0.43283 0.45742 Alpha virt. eigenvalues -- 0.46971 0.47643 0.50414 0.51975 0.52599 Alpha virt. eigenvalues -- 0.54682 0.55954 0.56638 0.57432 0.64138 Alpha virt. eigenvalues -- 0.64996 0.67450 0.69284 0.72448 0.75725 Alpha virt. eigenvalues -- 0.78486 0.79788 0.84200 0.85859 0.87993 Alpha virt. eigenvalues -- 0.89175 0.89332 0.90911 0.92305 0.93048 Alpha virt. eigenvalues -- 0.94276 0.95805 0.96700 0.98732 1.00889 Alpha virt. eigenvalues -- 1.07690 1.11503 1.33996 1.40378 1.42864 Alpha virt. eigenvalues -- 1.47284 1.51961 1.56663 1.60806 1.71143 Alpha virt. eigenvalues -- 1.78792 1.80145 1.88060 1.89508 1.93752 Alpha virt. eigenvalues -- 1.95465 1.98189 1.99532 1.99847 2.08516 Alpha virt. eigenvalues -- 2.18438 2.20706 2.24073 2.29823 2.31530 Alpha virt. eigenvalues -- 2.36801 2.40849 2.42390 2.57083 2.57229 Alpha virt. eigenvalues -- 2.73210 2.77217 4.10683 4.20221 4.30687 Alpha virt. eigenvalues -- 4.40599 4.53300 8.65839 73.38250 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.063333 0.369581 -0.042089 0.003711 -0.000119 0.000001 2 C 0.369581 4.966660 0.386835 -0.034938 0.003902 -0.000122 3 C -0.042089 0.386835 5.049937 0.360281 -0.043839 0.004439 4 C 0.003711 -0.034938 0.360281 4.977253 0.357594 -0.027506 5 C -0.000119 0.003902 -0.043839 0.357594 5.127312 0.372872 6 H 0.000001 -0.000122 0.004439 -0.027506 0.372872 0.541168 7 H -0.000004 -0.000055 -0.003147 -0.029866 0.354503 -0.027990 8 H -0.000000 0.000018 -0.005616 -0.033533 0.375755 -0.028105 9 Br 0.000168 -0.011339 -0.051877 0.255315 -0.055932 -0.000170 10 H -0.000009 -0.004263 -0.046943 0.371632 -0.044337 -0.003281 11 H -0.003017 -0.039643 0.357025 -0.037484 -0.003503 -0.000044 12 H -0.003038 -0.037314 0.368448 -0.037839 -0.004285 -0.000074 13 H -0.034681 0.379152 -0.039234 -0.005762 0.000128 0.000003 14 H -0.038282 0.375847 -0.042775 -0.003595 0.000051 0.000000 15 H 0.374002 -0.027575 0.004064 -0.000124 0.000001 -0.000000 16 H 0.378470 -0.035035 -0.004721 0.000062 0.000001 0.000000 17 H 0.376667 -0.034693 -0.004672 -0.000011 -0.000003 0.000000 7 8 9 10 11 12 1 C -0.000004 -0.000000 0.000168 -0.000009 -0.003017 -0.003038 2 C -0.000055 0.000018 -0.011339 -0.004263 -0.039643 -0.037314 3 C -0.003147 -0.005616 -0.051877 -0.046943 0.357025 0.368448 4 C -0.029866 -0.033533 0.255315 0.371632 -0.037484 -0.037839 5 C 0.354503 0.375755 -0.055932 -0.044337 -0.003503 -0.004285 6 H -0.027990 -0.028105 -0.000170 -0.003281 -0.000044 -0.000074 7 H 0.577899 -0.028598 0.005333 -0.001974 0.003914 -0.000082 8 H -0.028598 0.545374 -0.000886 0.005203 -0.000121 0.004751 9 Br 0.005333 -0.000886 35.060315 -0.045099 0.005168 -0.001410 10 H -0.001974 0.005203 -0.045099 0.583532 -0.002006 0.005966 11 H 0.003914 -0.000121 0.005168 -0.002006 0.611470 -0.035369 12 H -0.000082 0.004751 -0.001410 0.005966 -0.035369 0.584203 13 H -0.000009 0.000005 0.014040 -0.000184 0.005597 -0.004687 14 H -0.000002 0.000007 0.000046 0.005571 -0.004872 0.005640 15 H 0.000000 0.000000 0.000009 -0.000000 -0.000029 -0.000034 16 H 0.000000 -0.000001 0.000030 0.000009 -0.000345 0.004665 17 H 0.000000 0.000000 -0.000006 0.000004 0.004660 -0.000336 13 14 15 16 17 1 C -0.034681 -0.038282 0.374002 0.378470 0.376667 2 C 0.379152 0.375847 -0.027575 -0.035035 -0.034693 3 C -0.039234 -0.042775 0.004064 -0.004721 -0.004672 4 C -0.005762 -0.003595 -0.000124 0.000062 -0.000011 5 C 0.000128 0.000051 0.000001 0.000001 -0.000003 6 H 0.000003 0.000000 -0.000000 0.000000 0.000000 7 H -0.000009 -0.000002 0.000000 0.000000 0.000000 8 H 0.000005 0.000007 0.000000 -0.000001 0.000000 9 Br 0.014040 0.000046 0.000009 0.000030 -0.000006 10 H -0.000184 0.005571 -0.000000 0.000009 0.000004 11 H 0.005597 -0.004872 -0.000029 -0.000345 0.004660 12 H -0.004687 0.005640 -0.000034 0.004665 -0.000336 13 H 0.561350 -0.036409 -0.002466 -0.004122 0.004726 14 H -0.036409 0.610104 -0.002754 0.005183 -0.004459 15 H -0.002466 -0.002754 0.569001 -0.030363 -0.031081 16 H -0.004122 0.005183 -0.030363 0.573421 -0.033027 17 H 0.004726 -0.004459 -0.031081 -0.033027 0.581985 Mulliken charges: 1 1 C -0.444695 2 C -0.257017 3 C -0.246116 4 C -0.115190 5 C -0.440101 6 H 0.168806 7 H 0.150078 8 H 0.165746 9 Br -0.173705 10 H 0.176181 11 H 0.138602 12 H 0.150795 13 H 0.162554 14 H 0.130699 15 H 0.147347 16 H 0.145772 17 H 0.140246 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011330 2 C 0.036236 3 C 0.043280 4 C 0.060991 5 C 0.044528 9 Br -0.173705 APT charges: 1 1 C 0.099948 2 C 0.109956 3 C 0.024404 4 C 0.440854 5 C -0.002506 6 H -0.003241 7 H -0.021928 8 H 0.005095 9 Br -0.346914 10 H -0.067552 11 H -0.049388 12 H -0.021751 13 H -0.013610 14 H -0.055361 15 H -0.036919 16 H -0.027687 17 H -0.033400 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001942 2 C 0.040986 3 C -0.046736 4 C 0.373302 5 C -0.022580 9 Br -0.346914 Electronic spatial extent (au): = 1270.0493 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3143 Y= 1.7648 Z= 0.3683 Tot= 2.2310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.8687 YY= -49.9624 ZZ= -51.2964 XY= -1.0124 XZ= 0.1338 YZ= 0.6943 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4929 YY= 1.4134 ZZ= 0.0795 XY= -1.0124 XZ= 0.1338 YZ= 0.6943 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.4416 YYY= -21.0106 ZZZ= -1.2488 XYY= -15.0901 XXY= -7.4655 XXZ= 0.3045 XZZ= -13.2961 YZZ= -6.2273 YYZ= -0.2690 XYZ= -0.6888 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.6022 YYYY= -414.2066 ZZZZ= -104.5220 XXXY= 29.3596 XXXZ= 7.4390 YYYX= 34.2430 YYYZ= 4.5319 ZZZX= 1.3406 ZZZY= 1.5130 XXYY= -239.7357 XXZZ= -198.4318 YYZZ= -89.4121 XXYZ= 2.2699 YYXZ= 3.3144 ZZXY= 8.3861 N-N= 4.205549998552D+02 E-N=-7.430385903783D+03 KE= 2.751129124003D+03 Exact polarizability: 79.270 3.434 74.834 0.893 1.169 57.929 Approx polarizability: 100.189 13.921 110.289 3.055 4.460 88.533 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 --- -3.4175 -0.0177 -0.0096 0.0086 3.3491 3.9794 Low frequencies --- 78.5371 110.1766 161.5803 Diagonal vibrational polarizability: 4.1003467 4.0660017 1.0194103 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 -- 78.5363 110.1765 161.5801 Red. masses -- 1.9270 2.4846 2.7332 Frc consts -- 0.0070 0.0178 0.0420 IR Inten -- 0.2356 0.5252 0.1839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.12 -0.10 -0.12 -0.09 -0.04 0.03 0.11 -0.14 2 6 0.02 0.11 0.15 -0.13 -0.07 -0.06 0.11 -0.03 0.07 3 6 -0.01 0.03 0.04 -0.01 0.11 0.12 0.05 -0.01 0.21 4 6 -0.02 0.02 0.03 -0.05 0.07 0.02 -0.01 -0.04 0.06 5 6 -0.04 0.01 0.03 -0.08 0.01 -0.10 0.11 -0.04 -0.15 6 1 -0.05 -0.03 -0.01 -0.10 -0.00 -0.15 0.03 0.02 -0.35 7 1 -0.07 0.01 0.06 -0.13 0.05 -0.13 0.08 -0.04 -0.11 8 1 -0.00 0.02 0.02 -0.02 -0.07 -0.10 0.32 -0.12 -0.16 9 35 0.03 -0.00 -0.02 0.07 -0.00 0.01 -0.05 -0.00 -0.00 10 1 -0.04 0.00 0.03 -0.13 0.12 0.02 -0.16 0.02 0.07 11 1 -0.04 0.07 -0.04 0.03 0.04 0.35 0.01 -0.02 0.34 12 1 -0.02 -0.07 0.05 0.07 0.33 0.09 0.13 0.11 0.19 13 1 -0.07 0.10 0.44 -0.20 0.01 -0.27 0.13 -0.04 0.05 14 1 0.22 0.34 0.11 -0.15 -0.29 -0.04 0.24 -0.11 0.07 15 1 -0.05 -0.03 0.02 -0.23 -0.27 -0.22 0.15 0.10 -0.32 16 1 -0.31 -0.42 -0.06 -0.11 0.18 -0.07 -0.14 0.22 -0.15 17 1 -0.01 -0.10 -0.46 -0.01 -0.21 0.20 -0.00 0.13 -0.13 4 5 6 A A A Frequencies -- 244.4193 248.5680 265.5251 Red. masses -- 1.3876 1.1779 1.7241 Frc consts -- 0.0488 0.0429 0.0716 IR Inten -- 0.0957 0.3393 0.2270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 -0.00 -0.02 0.00 0.00 0.10 -0.08 0.02 2 6 -0.07 -0.08 -0.03 -0.01 0.04 0.02 0.06 0.04 -0.08 3 6 -0.05 -0.04 0.01 -0.02 -0.01 -0.05 0.08 0.11 0.02 4 6 -0.03 0.01 0.01 -0.01 0.01 -0.02 0.03 -0.00 -0.02 5 6 0.06 0.06 -0.01 0.05 0.06 0.01 -0.07 -0.05 -0.00 6 1 -0.03 0.02 -0.20 -0.10 -0.12 -0.34 -0.19 -0.34 -0.25 7 1 0.01 0.02 0.21 -0.12 0.03 0.44 -0.33 0.01 0.29 8 1 0.28 0.18 -0.03 0.45 0.34 -0.03 0.20 0.12 -0.03 9 35 0.02 -0.00 0.00 0.00 -0.02 0.01 -0.03 0.00 0.01 10 1 -0.04 0.02 0.01 -0.01 -0.00 -0.02 0.02 -0.02 -0.02 11 1 0.01 -0.07 0.03 -0.03 0.01 -0.15 0.02 0.10 0.20 12 1 -0.06 -0.01 0.01 -0.06 -0.11 -0.03 0.14 0.28 -0.00 13 1 -0.03 -0.08 -0.11 -0.01 0.03 0.08 0.00 0.08 -0.15 14 1 -0.11 -0.14 -0.03 0.00 0.10 0.01 0.02 -0.04 -0.07 15 1 0.17 0.38 0.32 -0.13 -0.19 -0.22 0.05 0.01 0.28 16 1 -0.01 -0.36 0.05 -0.05 0.28 -0.03 0.20 -0.36 0.05 17 1 -0.31 0.28 -0.35 0.10 -0.12 0.23 0.10 -0.05 -0.16 7 8 9 A A A Frequencies -- 291.5227 424.4119 435.6146 Red. masses -- 2.7132 2.6572 3.1155 Frc consts -- 0.1359 0.2820 0.3483 IR Inten -- 2.6522 2.3718 0.3620 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 -0.01 -0.02 0.03 0.20 -0.08 -0.02 2 6 0.02 -0.09 0.04 -0.05 0.14 -0.11 0.12 -0.03 -0.06 3 6 -0.04 -0.15 -0.02 -0.12 0.07 -0.03 -0.15 -0.08 0.06 4 6 -0.00 -0.06 0.05 -0.02 -0.11 0.19 -0.18 0.09 0.11 5 6 -0.15 -0.18 -0.02 0.15 -0.15 -0.02 -0.09 0.16 -0.03 6 1 -0.26 -0.49 -0.23 0.08 0.08 -0.21 -0.10 0.31 -0.07 7 1 -0.47 -0.05 0.15 0.23 -0.15 -0.16 -0.00 0.13 -0.09 8 1 0.07 -0.16 -0.04 0.33 -0.39 -0.04 -0.05 0.09 -0.03 9 35 0.04 0.08 -0.00 0.01 0.02 -0.01 0.01 -0.01 -0.01 10 1 0.03 0.00 0.05 0.02 -0.11 0.19 -0.28 0.15 0.12 11 1 0.01 -0.13 -0.20 -0.19 0.12 -0.13 -0.12 -0.05 -0.17 12 1 -0.14 -0.31 0.00 -0.34 0.05 -0.01 -0.35 -0.20 0.08 13 1 0.08 -0.14 0.08 -0.07 0.14 -0.08 0.20 -0.08 -0.03 14 1 0.04 -0.05 0.03 -0.08 0.15 -0.10 0.19 -0.07 -0.06 15 1 0.07 0.02 -0.12 -0.19 -0.08 0.17 0.07 -0.12 0.09 16 1 -0.04 0.13 -0.03 0.12 -0.10 0.04 0.32 -0.14 -0.02 17 1 -0.05 0.04 0.05 0.10 -0.09 0.05 0.28 -0.13 0.01 10 11 12 A A A Frequencies -- 533.2086 757.0544 878.1236 Red. masses -- 3.0910 1.1118 1.3433 Frc consts -- 0.5178 0.3754 0.6103 IR Inten -- 19.9213 6.0602 3.5831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 -0.00 -0.01 -0.01 0.01 0.05 0.03 2 6 -0.02 -0.03 0.00 -0.02 -0.05 -0.05 0.01 0.04 0.01 3 6 0.08 0.02 -0.02 -0.03 -0.03 -0.03 -0.09 -0.11 -0.02 4 6 0.21 0.26 0.22 0.02 0.02 0.03 0.06 0.03 0.00 5 6 -0.01 0.02 -0.01 -0.00 0.01 0.00 0.02 0.02 0.00 6 1 -0.06 -0.17 -0.10 -0.02 -0.01 -0.03 0.02 -0.15 0.01 7 1 -0.30 0.26 -0.21 -0.05 0.05 -0.04 -0.14 0.14 -0.06 8 1 0.06 -0.29 -0.01 0.02 -0.05 0.00 -0.03 -0.07 0.01 9 35 -0.03 -0.04 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 0.19 0.20 0.21 0.07 0.01 0.02 0.18 0.05 0.00 11 1 0.30 -0.01 -0.39 0.05 -0.14 0.33 -0.11 -0.17 0.39 12 1 -0.23 -0.23 0.02 0.04 0.35 -0.06 0.09 0.28 -0.06 13 1 -0.07 0.01 -0.06 -0.04 -0.14 0.50 0.32 -0.11 -0.13 14 1 -0.04 -0.07 0.01 0.23 0.46 -0.11 -0.26 0.02 0.02 15 1 0.03 0.05 -0.01 0.03 0.06 0.07 -0.21 -0.14 -0.05 16 1 -0.04 0.02 0.00 0.26 0.10 -0.03 -0.30 -0.14 0.06 17 1 -0.09 0.05 0.00 -0.17 0.05 0.21 0.37 -0.11 -0.24 13 14 15 A A A Frequencies -- 884.5094 940.5319 1002.1593 Red. masses -- 1.6463 2.1509 1.4245 Frc consts -- 0.7589 1.1210 0.8429 IR Inten -- 1.8077 6.0880 3.1085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 -0.03 -0.14 0.05 0.01 0.04 -0.04 -0.03 2 6 -0.00 0.07 -0.07 0.07 0.05 -0.07 -0.03 0.02 0.03 3 6 -0.03 -0.07 0.14 0.15 -0.08 -0.00 -0.07 0.00 0.03 4 6 0.06 0.04 -0.07 -0.03 -0.11 0.06 0.06 -0.07 -0.05 5 6 0.06 -0.03 -0.03 -0.09 0.12 0.01 0.04 0.11 0.02 6 1 0.16 -0.33 0.25 -0.21 0.31 -0.26 -0.01 -0.25 -0.08 7 1 -0.07 -0.01 0.13 -0.06 0.16 -0.20 -0.34 0.42 -0.26 8 1 -0.22 0.21 -0.01 0.13 -0.16 -0.01 -0.04 -0.26 0.02 9 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.15 0.17 -0.06 0.07 -0.32 0.05 0.14 -0.38 -0.06 11 1 -0.02 -0.04 -0.06 0.17 -0.09 -0.01 -0.33 0.15 -0.01 12 1 -0.09 -0.23 0.16 0.25 -0.15 -0.01 0.02 -0.09 0.04 13 1 -0.01 0.06 -0.00 0.14 0.01 -0.09 -0.20 0.12 -0.04 14 1 0.27 -0.02 -0.08 0.17 -0.01 -0.07 0.04 -0.12 0.04 15 1 -0.39 -0.02 0.31 -0.44 -0.04 0.24 0.16 0.06 -0.01 16 1 0.33 -0.09 -0.03 0.05 -0.09 0.03 0.16 0.06 -0.05 17 1 0.04 -0.07 0.15 0.03 -0.07 0.08 -0.13 0.04 0.07 16 17 18 A A A Frequencies -- 1051.3966 1068.8426 1091.8950 Red. masses -- 1.8276 1.9940 1.4099 Frc consts -- 1.1903 1.3422 0.9904 IR Inten -- 3.8725 3.0838 0.3997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.05 0.11 -0.12 -0.01 0.02 0.00 -0.04 -0.02 2 6 0.15 -0.01 -0.09 0.17 -0.07 0.04 -0.00 0.06 0.02 3 6 0.01 0.02 -0.01 -0.11 0.08 -0.06 -0.02 -0.06 -0.01 4 6 0.01 -0.08 0.05 -0.01 0.09 -0.06 0.07 -0.07 0.08 5 6 0.03 0.06 -0.07 0.01 -0.05 0.06 -0.07 0.02 -0.07 6 1 0.12 -0.25 0.17 -0.04 0.08 -0.08 -0.02 0.20 0.04 7 1 -0.18 0.13 0.06 0.09 -0.07 -0.04 0.10 -0.14 0.14 8 1 -0.28 0.23 -0.05 0.19 -0.19 0.04 -0.08 0.31 -0.07 9 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.24 0.04 0.06 0.32 0.11 -0.07 0.49 0.42 0.10 11 1 -0.10 0.09 -0.05 -0.33 0.18 0.02 -0.31 0.06 0.16 12 1 -0.34 0.18 0.00 0.11 0.08 -0.07 0.19 -0.04 -0.02 13 1 0.14 -0.01 -0.02 0.25 -0.09 -0.08 -0.19 0.19 -0.12 14 1 0.02 0.13 -0.10 0.45 -0.37 0.05 -0.01 -0.11 0.04 15 1 0.20 0.02 -0.16 -0.16 0.02 0.15 0.12 0.06 0.00 16 1 -0.41 0.12 0.10 0.04 -0.01 0.02 0.11 0.07 -0.04 17 1 -0.29 0.09 -0.01 -0.18 -0.01 0.16 -0.16 0.04 0.08 19 20 21 A A A Frequencies -- 1144.8798 1177.6300 1241.7689 Red. masses -- 2.1111 2.1224 1.4519 Frc consts -- 1.6303 1.7342 1.3190 IR Inten -- 2.3279 19.7764 28.3658 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 -0.02 0.01 -0.05 0.07 0.03 0.04 0.07 2 6 -0.04 -0.13 0.05 0.02 0.06 -0.10 -0.04 -0.06 -0.10 3 6 -0.06 0.14 0.01 -0.07 -0.06 0.14 0.02 0.05 0.08 4 6 0.15 -0.12 0.02 0.14 0.07 -0.12 -0.05 -0.05 -0.04 5 6 -0.07 0.04 -0.08 -0.10 -0.03 0.04 0.02 0.02 0.04 6 1 -0.02 0.18 0.01 -0.16 0.38 -0.16 -0.03 -0.05 -0.07 7 1 0.07 -0.08 0.06 0.27 -0.21 -0.06 -0.07 0.11 -0.07 8 1 -0.10 0.32 -0.08 0.28 -0.04 0.00 0.03 -0.17 0.04 9 35 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 0.19 -0.27 0.01 0.09 -0.37 -0.13 0.44 0.53 -0.03 11 1 0.07 0.10 -0.16 -0.00 -0.06 -0.01 -0.05 0.12 -0.13 12 1 -0.43 0.11 0.04 -0.25 -0.06 0.15 0.10 -0.27 0.09 13 1 0.17 -0.27 0.19 -0.04 0.07 0.00 -0.09 -0.09 0.20 14 1 0.10 -0.03 0.04 -0.04 0.17 -0.11 0.18 0.16 -0.13 15 1 -0.27 -0.07 0.09 0.22 -0.00 -0.16 -0.02 -0.09 -0.13 16 1 0.06 -0.16 0.01 -0.26 0.11 0.05 -0.26 -0.05 0.08 17 1 0.32 -0.10 -0.06 -0.15 0.08 -0.07 0.17 0.00 -0.18 22 23 24 A A A Frequencies -- 1296.8967 1311.1946 1349.3298 Red. masses -- 1.2721 1.2757 1.0926 Frc consts -- 1.2606 1.2922 1.1721 IR Inten -- 22.6727 3.2143 4.4140 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.05 0.01 -0.04 0.03 0.01 0.02 0.03 2 6 0.02 0.05 0.04 -0.04 0.06 -0.02 0.01 0.02 0.03 3 6 -0.01 0.03 0.04 -0.07 0.05 0.01 -0.02 -0.03 -0.04 4 6 -0.01 -0.07 -0.06 -0.05 0.01 0.04 0.00 -0.03 -0.03 5 6 0.00 0.02 0.04 0.02 -0.00 -0.06 0.00 0.01 0.02 6 1 -0.06 -0.01 -0.11 0.09 -0.11 0.11 -0.04 -0.01 -0.06 7 1 -0.02 0.07 -0.09 -0.02 -0.03 0.11 0.00 0.03 -0.05 8 1 0.03 -0.12 0.04 -0.11 0.10 -0.04 -0.00 -0.04 0.02 9 35 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 0.19 0.40 -0.04 0.36 -0.35 0.02 -0.01 0.15 -0.02 11 1 0.39 -0.17 -0.04 0.47 -0.24 -0.01 0.36 -0.26 0.08 12 1 -0.33 0.08 0.06 0.32 -0.19 0.00 -0.34 0.26 -0.04 13 1 0.40 -0.13 -0.10 0.26 -0.10 -0.02 -0.43 0.28 -0.06 14 1 -0.34 0.04 0.07 0.29 -0.15 -0.02 0.43 -0.30 0.03 15 1 0.07 0.09 0.09 0.16 0.01 -0.08 -0.00 -0.02 -0.02 16 1 0.19 0.09 -0.07 -0.04 0.09 0.01 -0.10 -0.01 0.04 17 1 -0.18 0.00 0.14 -0.07 0.03 -0.05 0.09 -0.00 -0.06 25 26 27 A A A Frequencies -- 1381.9562 1426.1922 1440.4413 Red. masses -- 1.3457 1.5990 1.2314 Frc consts -- 1.5142 1.9163 1.5054 IR Inten -- 0.5771 1.9533 2.7982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 -0.03 0.02 -0.02 0.01 0.06 -0.00 -0.02 2 6 0.10 -0.05 0.01 -0.12 0.05 0.01 0.01 -0.00 -0.00 3 6 0.02 -0.01 0.04 0.15 -0.07 0.00 -0.02 0.01 0.00 4 6 -0.10 0.05 -0.01 -0.07 0.05 -0.01 -0.01 0.01 -0.00 5 6 0.02 -0.00 -0.04 0.02 -0.03 -0.01 0.06 -0.10 0.04 6 1 0.07 -0.12 0.09 0.02 0.06 -0.01 -0.03 0.43 -0.21 7 1 0.02 -0.06 0.13 -0.07 0.01 0.05 -0.39 0.26 -0.24 8 1 -0.07 -0.03 -0.03 -0.07 0.04 -0.00 -0.20 0.45 0.04 9 35 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 0.59 -0.31 -0.03 0.31 -0.16 -0.03 0.01 -0.02 -0.01 11 1 0.08 -0.03 -0.04 -0.36 0.20 0.00 0.06 -0.04 0.00 12 1 -0.22 0.08 0.04 -0.51 0.25 0.02 0.06 -0.04 0.00 13 1 -0.36 0.20 -0.01 0.34 -0.19 -0.02 -0.04 0.02 0.01 14 1 -0.38 0.19 0.02 0.33 -0.17 0.01 -0.03 0.01 0.00 15 1 -0.15 -0.01 0.10 0.04 -0.01 0.01 -0.20 -0.08 0.16 16 1 -0.04 -0.07 -0.01 -0.02 0.09 -0.01 -0.26 -0.00 -0.01 17 1 -0.01 -0.00 0.11 -0.05 0.03 -0.06 -0.20 0.11 0.13 28 29 30 A A A Frequencies -- 1443.2799 1501.0559 1516.8087 Red. masses -- 1.2513 1.0820 1.0459 Frc consts -- 1.5357 1.4364 1.4177 IR Inten -- 2.3741 0.6055 6.8466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 6 0.03 -0.01 -0.00 -0.00 -0.02 0.01 0.00 -0.01 0.01 3 6 0.00 -0.00 0.01 0.03 0.05 -0.05 -0.01 0.01 -0.01 4 6 -0.02 0.02 -0.01 -0.01 0.01 -0.00 0.02 -0.00 -0.02 5 6 0.03 -0.06 0.02 -0.01 -0.00 0.00 0.03 0.00 -0.04 6 1 -0.01 0.22 -0.10 0.02 -0.11 0.07 0.07 0.45 0.05 7 1 -0.20 0.13 -0.11 0.06 0.01 -0.15 -0.33 0.01 0.60 8 1 -0.10 0.23 0.02 0.13 0.10 -0.01 -0.17 -0.47 -0.00 9 35 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 1 0.08 -0.05 -0.01 0.00 -0.03 -0.00 -0.07 0.03 -0.02 11 1 -0.00 -0.01 0.03 -0.04 -0.08 0.65 0.01 -0.03 0.14 12 1 -0.05 -0.02 0.02 -0.31 -0.58 0.04 -0.06 -0.13 0.01 13 1 -0.06 0.04 -0.02 0.01 0.02 -0.18 -0.00 0.02 -0.07 14 1 -0.06 0.06 -0.01 0.08 0.16 -0.01 0.03 0.06 -0.01 15 1 0.37 0.16 -0.30 -0.02 -0.01 0.02 0.00 0.00 0.01 16 1 0.51 -0.02 0.02 -0.02 0.01 -0.00 -0.01 0.01 -0.00 17 1 0.39 -0.22 -0.22 -0.02 0.01 0.00 -0.00 -0.00 0.00 31 32 33 A A A Frequencies -- 1523.2283 1524.9870 1530.6646 Red. masses -- 1.0547 1.0472 1.0409 Frc consts -- 1.4418 1.4349 1.4369 IR Inten -- 0.8786 3.5210 6.0171 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.00 0.00 -0.01 -0.02 -0.03 -0.03 2 6 0.03 0.02 -0.03 -0.01 -0.00 0.01 -0.00 -0.01 -0.02 3 6 0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 5 6 -0.01 -0.01 -0.01 -0.04 -0.02 -0.03 0.00 0.00 0.00 6 1 0.06 0.05 0.15 0.24 0.15 0.58 -0.02 -0.02 -0.05 7 1 -0.08 0.04 -0.00 -0.28 0.17 -0.11 0.03 -0.01 0.00 8 1 0.15 -0.01 -0.02 0.61 0.05 -0.07 -0.05 0.00 0.01 9 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.00 0.01 0.04 -0.01 -0.01 -0.00 0.00 11 1 -0.00 -0.01 0.11 0.03 0.00 -0.11 -0.02 0.01 0.00 12 1 -0.06 -0.09 0.00 0.02 0.10 -0.01 0.03 -0.02 -0.00 13 1 -0.07 -0.04 0.51 0.01 0.01 -0.09 -0.04 -0.01 0.04 14 1 -0.26 -0.43 0.05 0.06 0.06 -0.01 0.02 -0.01 -0.02 15 1 -0.19 -0.09 0.12 0.08 0.06 0.01 0.22 0.42 0.52 16 1 0.14 0.37 -0.04 -0.07 -0.08 0.01 -0.33 0.38 -0.06 17 1 -0.04 0.11 -0.40 0.05 -0.06 0.13 0.38 -0.27 0.09 34 35 36 A A A Frequencies -- 1539.2212 3008.7253 3032.5974 Red. masses -- 1.0799 1.0663 1.0691 Frc consts -- 1.5074 5.6870 5.7931 IR Inten -- 3.6735 20.0308 18.7894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.01 2 6 0.01 0.05 -0.05 0.00 0.01 0.00 0.01 0.01 -0.07 3 6 0.01 0.01 -0.01 -0.03 -0.06 0.01 0.00 0.01 0.01 4 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 6 1 -0.01 0.01 -0.02 0.03 0.00 -0.01 0.00 0.00 -0.00 7 1 0.00 -0.01 0.02 -0.05 -0.07 -0.02 0.01 0.01 0.00 8 1 -0.03 -0.02 0.00 0.00 0.00 0.04 0.00 -0.00 0.00 9 35 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 11 1 -0.02 -0.01 0.14 0.44 0.80 0.18 -0.03 -0.05 -0.01 12 1 -0.07 -0.12 0.01 -0.03 -0.05 -0.32 -0.01 -0.01 -0.17 13 1 0.02 -0.06 0.43 -0.04 -0.06 -0.01 -0.14 -0.26 -0.07 14 1 -0.16 -0.40 0.02 0.00 -0.00 -0.01 0.06 0.10 0.92 15 1 0.22 0.10 -0.16 -0.01 0.02 -0.01 -0.02 0.03 -0.01 16 1 -0.16 -0.46 0.05 0.00 0.00 0.03 -0.00 -0.02 -0.11 17 1 0.05 -0.12 0.48 -0.02 -0.03 -0.01 0.01 0.01 0.00 37 38 39 A A A Frequencies -- 3042.2714 3045.6851 3065.4608 Red. masses -- 1.0366 1.0416 1.0901 Frc consts -- 5.6529 5.6928 6.0355 IR Inten -- 31.9671 27.8462 13.5808 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 -0.00 3 6 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.03 -0.08 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 5 6 -0.00 -0.01 0.00 -0.00 -0.05 0.01 0.00 0.00 0.00 6 1 -0.04 -0.00 0.02 -0.35 0.00 0.15 -0.01 0.00 0.01 7 1 0.05 0.08 0.03 0.40 0.66 0.22 -0.01 -0.01 -0.00 8 1 -0.00 -0.00 -0.05 -0.04 -0.02 -0.44 0.00 -0.00 -0.01 9 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.16 11 1 -0.02 -0.05 -0.01 0.05 0.08 0.02 0.13 0.23 0.04 12 1 -0.00 -0.00 -0.04 -0.00 -0.00 -0.03 0.06 0.08 0.88 13 1 0.01 0.02 0.00 -0.01 -0.01 -0.00 -0.15 -0.27 -0.06 14 1 0.00 0.01 0.05 -0.00 -0.00 -0.02 0.01 0.01 0.08 15 1 -0.24 0.37 -0.19 0.03 -0.04 0.02 -0.04 0.05 -0.03 16 1 0.03 0.08 0.58 -0.00 -0.01 -0.07 -0.00 0.00 0.03 17 1 -0.31 -0.54 -0.12 0.04 0.06 0.01 -0.01 -0.01 -0.00 40 41 42 A A A Frequencies -- 3086.8842 3108.2137 3110.7022 Red. masses -- 1.0974 1.0919 1.1010 Frc consts -- 6.1610 6.2151 6.2769 IR Inten -- 0.8910 7.3926 42.2761 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.03 0.01 0.02 0.03 -0.02 -0.04 -0.05 2 6 -0.03 -0.05 -0.03 0.01 0.01 0.01 -0.02 -0.03 -0.03 3 6 -0.01 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 4 6 -0.00 -0.00 0.01 -0.00 0.00 -0.06 -0.00 0.00 -0.02 5 6 0.00 0.00 -0.00 0.02 0.02 0.04 0.02 0.01 0.02 6 1 -0.02 0.00 0.01 -0.10 0.01 0.05 -0.10 0.01 0.05 7 1 -0.00 -0.00 -0.00 -0.15 -0.24 -0.07 -0.09 -0.15 -0.04 8 1 0.00 -0.00 -0.00 -0.03 -0.01 -0.48 -0.02 -0.00 -0.26 9 35 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 1 -0.00 0.00 -0.09 0.01 -0.03 0.72 0.00 -0.01 0.20 11 1 0.06 0.11 0.02 0.00 0.00 -0.00 0.04 0.07 0.01 12 1 0.01 0.02 0.19 0.00 0.01 0.06 0.01 0.01 0.13 13 1 0.35 0.64 0.13 -0.08 -0.14 -0.03 0.21 0.39 0.08 14 1 0.01 0.02 0.24 -0.00 -0.01 -0.06 0.01 0.02 0.24 15 1 0.06 -0.08 0.06 -0.02 0.03 -0.01 0.00 -0.02 -0.01 16 1 -0.02 -0.04 -0.38 -0.01 -0.03 -0.26 0.02 0.06 0.54 17 1 -0.20 -0.35 -0.07 -0.11 -0.19 -0.04 0.25 0.43 0.09 43 44 45 A A A Frequencies -- 3115.4666 3120.9765 3147.1241 Red. masses -- 1.1012 1.0924 1.1027 Frc consts -- 6.2976 6.2692 6.4350 IR Inten -- 36.6761 36.8592 19.4064 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.05 -0.00 -0.00 -0.01 0.00 -0.00 0.00 2 6 -0.01 -0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 -0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.00 -0.00 0.02 5 6 -0.00 -0.00 -0.00 -0.06 -0.03 -0.03 -0.06 -0.00 0.07 6 1 0.01 -0.00 -0.00 0.42 -0.02 -0.19 0.73 -0.02 -0.30 7 1 0.01 0.02 0.00 0.22 0.37 0.12 0.02 0.04 0.03 8 1 0.00 0.00 0.03 0.02 -0.00 0.43 -0.06 -0.01 -0.56 9 35 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 10 1 0.00 0.00 -0.02 0.01 -0.02 0.60 -0.00 0.01 -0.23 11 1 0.00 0.01 0.00 0.03 0.06 0.01 -0.00 -0.01 -0.00 12 1 -0.00 0.00 -0.01 0.01 0.01 0.13 -0.00 -0.00 -0.03 13 1 0.07 0.12 0.02 0.03 0.06 0.01 -0.00 0.00 0.00 14 1 -0.00 -0.00 -0.04 0.01 0.00 0.06 -0.00 -0.00 -0.01 15 1 -0.45 0.65 -0.33 0.01 -0.01 0.01 -0.00 0.00 -0.00 16 1 -0.01 -0.06 -0.35 0.00 0.01 0.06 0.00 -0.00 -0.00 17 1 0.17 0.26 0.07 0.02 0.04 0.01 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 35 and mass 78.91834 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 150.00441 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 556.529723 1520.647943 1974.738324 X 0.997721 -0.067332 -0.004320 Y 0.067290 0.997692 -0.009113 Z 0.004924 0.008802 0.999949 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15563 0.05696 0.04386 Rotational constants (GHZ): 3.24285 1.18682 0.91391 Zero-point vibrational energy 398964.9 (Joules/Mol) 95.35489 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 113.00 158.52 232.48 351.66 357.63 (Kelvin) 382.03 419.44 610.63 626.75 767.17 1089.23 1263.42 1272.61 1353.22 1441.88 1512.73 1537.83 1570.99 1647.23 1694.35 1786.63 1865.95 1886.52 1941.38 1988.33 2051.97 2072.47 2076.56 2159.68 2182.35 2191.59 2194.12 2202.28 2214.60 4328.88 4363.23 4377.15 4382.06 4410.51 4441.34 4472.03 4475.61 4482.46 4490.39 4528.01 Zero-point correction= 0.151958 (Hartree/Particle) Thermal correction to Energy= 0.160061 Thermal correction to Enthalpy= 0.161005 Thermal correction to Gibbs Free Energy= 0.118357 Sum of electronic and zero-point Energies= -2768.729061 Sum of electronic and thermal Energies= -2768.720958 Sum of electronic and thermal Enthalpies= -2768.720014 Sum of electronic and thermal Free Energies= -2768.762662 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.440 28.092 89.760 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.927 Rotational 0.889 2.981 28.904 Vibrational 98.662 22.131 19.930 Vibration 1 0.600 1.964 3.927 Vibration 2 0.606 1.941 3.266 Vibration 3 0.622 1.890 2.531 Vibration 4 0.660 1.772 1.770 Vibration 5 0.662 1.765 1.741 Vibration 6 0.671 1.736 1.625 Vibration 7 0.687 1.690 1.465 Vibration 8 0.786 1.417 0.877 Vibration 9 0.796 1.393 0.841 Vibration 10 0.888 1.177 0.580 Q Log10(Q) Ln(Q) Total Bot 0.362776D-54 -54.440361 -125.353564 Total V=0 0.285276D+16 15.455265 35.587062 Vib (Bot) 0.108560D-67 -67.964330 -156.493653 Vib (Bot) 1 0.262286D+01 0.418775 0.964265 Vib (Bot) 2 0.185887D+01 0.269249 0.619969 Vib (Bot) 3 0.125057D+01 0.097107 0.223597 Vib (Bot) 4 0.800602D+00 -0.096583 -0.222391 Vib (Bot) 5 0.785715D+00 -0.104735 -0.241161 Vib (Bot) 6 0.729494D+00 -0.136978 -0.315404 Vib (Bot) 7 0.655434D+00 -0.183471 -0.422457 Vib (Bot) 8 0.412324D+00 -0.384761 -0.885945 Vib (Bot) 9 0.398225D+00 -0.399871 -0.920738 Vib (Bot) 10 0.299039D+00 -0.524272 -1.207181 Vib (V=0) 0.853681D+02 1.931296 4.446973 Vib (V=0) 1 0.317009D+01 0.501072 1.153760 Vib (V=0) 2 0.242494D+01 0.384701 0.885807 Vib (V=0) 3 0.184682D+01 0.266424 0.613464 Vib (V=0) 4 0.144391D+01 0.159540 0.367354 Vib (V=0) 5 0.143132D+01 0.155735 0.358594 Vib (V=0) 6 0.138440D+01 0.141261 0.325266 Vib (V=0) 7 0.132438D+01 0.122011 0.280941 Vib (V=0) 8 0.114808D+01 0.059973 0.138093 Vib (V=0) 9 0.113921D+01 0.056602 0.130331 Vib (V=0) 10 0.108260D+01 0.034469 0.079367 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.722121D+08 7.858610 18.095118 Rotational 0.462763D+06 5.665359 13.044971 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006851 0.000000355 -0.000016709 2 6 -0.000030969 0.000002458 0.000015059 3 6 0.000023593 0.000010309 0.000002539 4 6 0.000006604 -0.000023646 -0.000017207 5 6 0.000005025 0.000018113 0.000006616 6 1 0.000000750 0.000000536 -0.000002507 7 1 -0.000004173 0.000002163 0.000000516 8 1 0.000005098 -0.000003237 0.000000980 9 35 0.000005363 -0.000004571 -0.000003571 10 1 -0.000011333 0.000006450 0.000003952 11 1 -0.000003891 -0.000002715 0.000005326 12 1 -0.000008174 -0.000004895 0.000001724 13 1 0.000003990 -0.000001638 -0.000006657 14 1 0.000008436 0.000005095 -0.000003074 15 1 -0.000002328 -0.000001550 0.000003295 16 1 -0.000001599 -0.000004103 0.000005143 17 1 -0.000003243 0.000000876 0.000004575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030969 RMS 0.000009085 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014783 RMS 0.000004286 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 --- 0.00208 0.00265 0.00297 0.00397 0.03182 Eigenvalues --- 0.03387 0.03821 0.03986 0.04100 0.04587 Eigenvalues --- 0.04746 0.04781 0.04789 0.04907 0.07193 Eigenvalues --- 0.07690 0.08744 0.10087 0.12515 0.12634 Eigenvalues --- 0.12840 0.13347 0.13761 0.14394 0.15387 Eigenvalues --- 0.16343 0.17044 0.19851 0.21364 0.23057 Eigenvalues --- 0.27937 0.29403 0.30255 0.32222 0.32357 Eigenvalues --- 0.32975 0.33461 0.33481 0.33684 0.33732 Eigenvalues --- 0.34168 0.34306 0.34472 0.34646 0.35026 Angle between quadratic step and forces= 46.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89455 0.00000 0.00000 0.00003 0.00003 2.89458 R2 2.07035 0.00000 0.00000 0.00000 0.00000 2.07035 R3 2.07280 -0.00000 0.00000 -0.00002 -0.00002 2.07278 R4 2.07332 -0.00000 0.00000 -0.00002 -0.00002 2.07330 R5 2.89657 0.00001 0.00000 0.00007 0.00007 2.89664 R6 2.07102 -0.00001 0.00000 -0.00003 -0.00003 2.07099 R7 2.07757 -0.00001 0.00000 -0.00003 -0.00003 2.07754 R8 2.88358 -0.00001 0.00000 -0.00004 -0.00004 2.88355 R9 2.08240 -0.00000 0.00000 -0.00001 -0.00001 2.08239 R10 2.07518 -0.00001 0.00000 -0.00003 -0.00003 2.07515 R11 2.87548 0.00001 0.00000 0.00001 0.00001 2.87549 R12 3.80177 -0.00001 0.00000 0.00004 0.00004 3.80181 R13 2.06464 0.00000 0.00000 0.00001 0.00001 2.06464 R14 2.06592 -0.00000 0.00000 -0.00001 -0.00001 2.06591 R15 2.07547 -0.00000 0.00000 -0.00000 -0.00000 2.07547 R16 2.06873 -0.00000 0.00000 -0.00001 -0.00001 2.06873 A1 1.93990 -0.00000 0.00000 -0.00003 -0.00003 1.93987 A2 1.94033 -0.00000 0.00000 -0.00004 -0.00004 1.94030 A3 1.94541 -0.00000 0.00000 -0.00001 -0.00001 1.94540 A4 1.87847 0.00000 0.00000 0.00003 0.00003 1.87850 A5 1.87905 0.00000 0.00000 0.00002 0.00002 1.87907 A6 1.87761 0.00000 0.00000 0.00003 0.00003 1.87764 A7 1.96588 -0.00000 0.00000 -0.00005 -0.00005 1.96583 A8 1.91926 -0.00000 0.00000 -0.00002 -0.00002 1.91924 A9 1.91236 0.00000 0.00000 0.00000 0.00000 1.91237 A10 1.90163 0.00000 0.00000 0.00002 0.00002 1.90166 A11 1.90484 -0.00000 0.00000 -0.00003 -0.00003 1.90481 A12 1.85658 0.00000 0.00000 0.00008 0.00008 1.85666 A13 2.01375 -0.00000 0.00000 -0.00003 -0.00003 2.01372 A14 1.90341 0.00000 0.00000 -0.00002 -0.00002 1.90339 A15 1.92201 -0.00000 0.00000 -0.00003 -0.00003 1.92199 A16 1.85829 -0.00000 0.00000 -0.00001 -0.00001 1.85827 A17 1.90272 0.00000 0.00000 0.00002 0.00002 1.90275 A18 1.85634 0.00000 0.00000 0.00007 0.00007 1.85641 A19 1.98806 0.00001 0.00000 0.00008 0.00008 1.98814 A20 1.91672 -0.00000 0.00000 -0.00005 -0.00005 1.91667 A21 1.93399 -0.00000 0.00000 0.00004 0.00004 1.93403 A22 1.88654 -0.00001 0.00000 -0.00008 -0.00008 1.88646 A23 1.93679 0.00000 0.00000 0.00008 0.00008 1.93687 A24 1.79078 -0.00000 0.00000 -0.00009 -0.00009 1.79068 A25 1.94416 -0.00000 0.00000 -0.00001 -0.00001 1.94415 A26 1.90990 -0.00001 0.00000 -0.00003 -0.00003 1.90987 A27 1.93723 0.00001 0.00000 0.00005 0.00005 1.93728 A28 1.89113 0.00000 0.00000 -0.00001 -0.00001 1.89112 A29 1.89061 -0.00000 0.00000 0.00001 0.00001 1.89062 A30 1.88939 -0.00000 0.00000 -0.00001 -0.00001 1.88938 D1 -3.14037 -0.00000 0.00000 -0.00004 -0.00004 -3.14041 D2 -1.01574 -0.00000 0.00000 -0.00006 -0.00006 -1.01579 D3 1.01901 0.00000 0.00000 0.00003 0.00003 1.01903 D4 -1.04823 -0.00000 0.00000 -0.00005 -0.00005 -1.04828 D5 1.07640 -0.00000 0.00000 -0.00006 -0.00006 1.07634 D6 3.11115 0.00000 0.00000 0.00002 0.00002 3.11117 D7 1.04653 -0.00000 0.00000 -0.00004 -0.00004 1.04649 D8 -3.11203 -0.00000 0.00000 -0.00005 -0.00005 -3.11208 D9 -1.07729 0.00000 0.00000 0.00003 0.00003 -1.07726 D10 -3.10943 0.00000 0.00000 0.00001 0.00001 -3.10943 D11 -1.01976 -0.00000 0.00000 -0.00005 -0.00005 -1.01981 D12 1.01105 0.00000 0.00000 0.00002 0.00002 1.01107 D13 1.03916 0.00000 0.00000 0.00004 0.00004 1.03920 D14 3.12883 -0.00000 0.00000 -0.00001 -0.00001 3.12883 D15 -1.12354 0.00000 0.00000 0.00005 0.00005 -1.12349 D16 -0.98136 -0.00000 0.00000 -0.00004 -0.00004 -0.98140 D17 1.10832 -0.00000 0.00000 -0.00009 -0.00009 1.10822 D18 3.13913 -0.00000 0.00000 -0.00003 -0.00003 3.13909 D19 3.05194 0.00001 0.00000 0.00011 0.00011 3.05205 D20 -1.11264 0.00000 0.00000 0.00002 0.00002 -1.11261 D21 0.85349 -0.00000 0.00000 -0.00010 -0.00010 0.85339 D22 0.93766 0.00001 0.00000 0.00016 0.00016 0.93782 D23 3.05627 0.00000 0.00000 0.00007 0.00007 3.05634 D24 -1.26080 -0.00000 0.00000 -0.00005 -0.00005 -1.26084 D25 -1.05845 0.00000 0.00000 0.00007 0.00007 -1.05838 D26 1.06015 -0.00000 0.00000 -0.00001 -0.00001 1.06014 D27 3.02628 -0.00001 0.00000 -0.00013 -0.00013 3.02614 D28 3.12117 -0.00000 0.00000 -0.00008 -0.00008 3.12109 D29 -1.07133 -0.00000 0.00000 -0.00012 -0.00012 -1.07145 D30 1.01285 -0.00000 0.00000 -0.00012 -0.00012 1.01273 D31 0.98589 0.00000 0.00000 -0.00001 -0.00001 0.98587 D32 3.07657 -0.00000 0.00000 -0.00005 -0.00005 3.07652 D33 -1.12243 -0.00000 0.00000 -0.00005 -0.00005 -1.12248 D34 -0.96504 0.00000 0.00000 0.00010 0.00010 -0.96494 D35 1.12565 0.00000 0.00000 0.00006 0.00006 1.12571 D36 -3.07335 0.00000 0.00000 0.00006 0.00006 -3.07329 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000244 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-6.571439D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5317 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0956 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0972 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5328 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0959 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0994 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5259 -DE/DX = 0.0 ! ! R9 R(3,11) 1.102 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0981 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5216 -DE/DX = 0.0 ! ! R12 R(4,9) 2.0118 -DE/DX = 0.0 ! ! R13 R(4,10) 1.0926 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0932 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0983 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0947 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.1481 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.1728 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.464 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.6281 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.6618 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.5789 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6366 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.9657 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.5704 -DE/DX = 0.0 ! ! A10 A(3,2,13) 108.9556 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.1392 -DE/DX = 0.0 ! ! A12 A(13,2,14) 106.3744 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.3793 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.0571 -DE/DX = 0.0 ! ! A15 A(2,3,12) 110.1231 -DE/DX = 0.0 ! ! A16 A(4,3,11) 106.4719 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.0179 -DE/DX = 0.0 ! ! A18 A(11,3,12) 106.3606 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.9074 -DE/DX = 0.0 ! ! A20 A(3,4,9) 109.8197 -DE/DX = 0.0 ! ! A21 A(3,4,10) 110.8093 -DE/DX = 0.0 ! ! A22 A(5,4,9) 108.0907 -DE/DX = 0.0 ! ! A23 A(5,4,10) 110.9696 -DE/DX = 0.0 ! ! A24 A(9,4,10) 102.6039 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.3924 -DE/DX = 0.0 ! ! A26 A(4,5,7) 109.4293 -DE/DX = 0.0 ! ! A27 A(4,5,8) 110.9953 -DE/DX = 0.0 ! ! A28 A(6,5,7) 108.3537 -DE/DX = 0.0 ! ! A29 A(6,5,8) 108.3242 -DE/DX = 0.0 ! ! A30 A(7,5,8) 108.2541 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -179.9297 -DE/DX = 0.0 ! ! D2 D(15,1,2,13) -58.1974 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 58.3848 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) -60.059 -DE/DX = 0.0 ! ! D5 D(16,1,2,13) 61.6733 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) 178.2555 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 59.9615 -DE/DX = 0.0 ! ! D8 D(17,1,2,13) -178.3062 -DE/DX = 0.0 ! ! D9 D(17,1,2,14) -61.724 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -178.1575 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -58.4279 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 57.929 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) 59.5395 -DE/DX = 0.0 ! ! D14 D(13,2,3,11) 179.269 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -64.374 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -56.2278 -DE/DX = 0.0 ! ! D17 D(14,2,3,11) 63.5018 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 179.8587 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 174.8635 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -63.7493 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 48.9012 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) 53.724 -DE/DX = 0.0 ! ! D23 D(11,3,4,9) 175.1112 -DE/DX = 0.0 ! ! D24 D(11,3,4,10) -72.2383 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -60.645 -DE/DX = 0.0 ! ! D26 D(12,3,4,9) 60.7423 -DE/DX = 0.0 ! ! D27 D(12,3,4,10) 173.3928 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 178.8297 -DE/DX = 0.0 ! ! D29 D(3,4,5,7) -61.3829 -DE/DX = 0.0 ! ! D30 D(3,4,5,8) 58.0322 -DE/DX = 0.0 ! ! D31 D(9,4,5,6) 56.4871 -DE/DX = 0.0 ! ! D32 D(9,4,5,7) 176.2745 -DE/DX = 0.0 ! ! D33 D(9,4,5,8) -64.3105 -DE/DX = 0.0 ! ! D34 D(10,4,5,6) -55.2925 -DE/DX = 0.0 ! ! D35 D(10,4,5,7) 64.4949 -DE/DX = 0.0 ! ! D36 D(10,4,5,8) -176.09 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.877756D+00 0.223103D+01 0.744192D+01 x 0.392052D+00 0.996496D+00 0.332395D+01 y -0.676499D+00 -0.171949D+01 -0.573559D+01 z -0.398874D+00 -0.101384D+01 -0.338179D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.706775D+02 0.104733D+02 0.116531D+02 aniso 0.205501D+02 0.304521D+01 0.338825D+01 xx 0.683567D+02 0.101294D+02 0.112705D+02 yx -0.704605D+01 -0.104412D+01 -0.116174D+01 yy 0.685423D+02 0.101569D+02 0.113011D+02 zx 0.245192D+01 0.363338D+00 0.404268D+00 zy 0.837913D+01 0.124166D+01 0.138153D+01 zz 0.751334D+02 0.111336D+02 0.123878D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.07018399 -0.02029486 0.04893798 6 1.24563859 2.19800205 -1.26490222 6 4.07671751 2.32790820 -0.66636201 6 5.48967925 4.54557664 -1.84980878 6 8.23824298 4.74738995 -1.02942282 1 9.18509707 6.33544272 -1.95114270 1 8.32641048 5.03642201 1.02393220 1 9.27682213 3.01735311 -1.48546690 35 5.40728690 4.25191970 -5.63932790 1 4.48610697 6.31825489 -1.51337754 1 4.32901739 2.49870524 1.39362566 1 5.00634584 0.55852338 -1.22441479 1 0.99760033 2.05312075 -3.31590187 1 0.34550899 3.98018167 -0.69052466 1 -2.08800995 -0.07084447 -0.41168363 1 0.75252780 -1.83101363 -0.53495527 1 0.10124067 0.10943690 2.11107965 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.877756D+00 0.223103D+01 0.744192D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.877756D+00 0.223103D+01 0.744192D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.706775D+02 0.104733D+02 0.116531D+02 aniso 0.205501D+02 0.304521D+01 0.338825D+01 xx 0.705026D+02 0.104474D+02 0.116243D+02 yx 0.698392D+01 0.103491D+01 0.115149D+01 yy 0.619384D+02 0.917833D+01 0.102123D+02 zx -0.172650D+01 -0.255840D+00 -0.284661D+00 zy -0.332913D+01 -0.493326D+00 -0.548899D+00 zz 0.795914D+02 0.117942D+02 0.131228D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C5H11Br1\ANZOVINO\31-May-202 4\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C5H11Br 2-bromopentane\\0,1\C,-0.0179366451,-0.0223960861,-0.0366 338714\C,-0.0055181716,-0.0162008691,1.4950319289\C,1.4123287342,0.053 6085438,2.0732304886\C,1.4999984257,0.0189868331,3.5962437637\C,2.9235 983525,-0.0345281976,4.1309186363\H,2.9391668445,-0.0371678677,5.22404 06254\H,3.4129813058,-0.9514179257,3.7758654462\H,3.5067000481,0.82314 64364,3.7804749376\Br,0.6034750387,1.6461324698,4.3682728882\H,0.89926 83367,-0.7988689848,4.0011161019\H,1.9930296432,-0.8084146984,1.707154 8836\H,1.9265020586,0.9515590537,1.7055176554\H,-0.5853947765,0.834577 3389,1.8705230339\H,-0.5039666498,-0.9211201642,1.8710096777\H,-1.0417 9997,-0.0714391184,-0.4234137533\H,0.446488872,0.8856420194,-0.4402612 303\H,0.5314897825,-0.8825715868,-0.4390912124\\Version=ES64L-G16RevC. 01\State=1-A\HF=-2768.8810186\RMSD=1.129e-09\RMSF=9.085e-06\ZeroPoint= 0.1519577\Thermal=0.1600608\ETot=-2768.7209577\HTot=-2768.7200136\GTot =-2768.7626616\Dipole=0.3920515,-0.6764987,-0.3988736\DipoleDeriv=0.09 21469,-0.0180161,-0.0733808,-0.0158599,0.1315807,-0.0072888,-0.0016031 ,0.0071146,0.0761164,0.101535,0.0460202,0.0432519,0.0332293,0.1516943, 0.0017142,-0.02606,-0.0217303,0.0766401,0.0282639,0.0635852,0.0300425, 0.0558873,0.0461749,-0.0876346,-0.0329699,0.0135065,-0.0012277,0.34675 75,-0.3235159,-0.2000798,-0.3350633,0.6034567,0.3000955,-0.1173559,0.2 582186,0.3723471,0.0044844,0.0132491,-0.0223844,0.0975709,0.0099593,-0 .0360054,-0.0321605,-0.0575442,-0.0219606,0.0322756,-0.0042095,-0.0088 059,-0.0115008,0.0781052,-0.0043547,-0.0429382,0.010168,-0.1201046,-0. 0426321,0.1058826,0.02463,0.0885193,-0.0763083,-0.0563038,0.0263516,-0 .0640414,0.0531574,0.0099137,-0.0355909,0.0080792,-0.0916168,-0.034082 3,0.0475071,0.0371146,0.063738,0.0394523,-0.3126769,0.1628312,0.077807 5,0.197462,-0.4164805,-0.1709679,0.0788601,-0.142033,-0.3115834,-0.057 4917,-0.0032102,0.0501241,-0.007489,-0.1300748,-0.0112695,0.0245004,-0 .0257263,-0.0150896,-0.0320031,0.0755738,0.0137916,0.1004334,-0.067800 2,-0.0525125,0.0516658,-0.1000027,-0.0483614,-0.0234294,-0.0711062,0.0 008764,-0.085599,-0.0520008,0.0628723,0.0089513,0.0301255,0.0101762,-0 .0072671,0.0538283,0.0308472,0.0689386,-0.0441653,-0.0475124,0.0430736 ,-0.0415486,0.0106028,-0.0247935,-0.0670451,0.0060206,-0.0960124,-0.09 48107,0.0670592,0.0303039,0.0802624,-0.046479,-0.1335211,-0.014167,-0. 1098444,-0.0098321,0.0664123,-0.0071537,-0.0805655,-0.0116676,-0.04364 85,0.0181635,-0.0827534,0.0604774,-0.0727855,-0.0909461,0.0780658,0.01 83557,0.037371,-0.0102776,0.0002744,0.0986438,0.0685468,0.0837179,-0.0 807144,-0.0763108,0.0144762,-0.0362106,-0.0197601\Polar=68.3566865,-7. 0460468,68.5423253,2.4519234,8.379128,75.1334086\Quadrupole=0.5118802, 0.4381266,-0.9500068,-0.5512592,0.5800061,-0.8332161\PG=C01 [X(C5H11Br 1)]\NImag=0\\0.58041077,0.00065989,0.57226668,0.00239981,0.00007688,0. 47765035,-0.08060120,0.00005296,0.00145146,0.50853102,0.00010111,-0.08 176605,-0.00040194,-0.00797368,0.59971633,0.00310122,-0.00059093,-0.19 534242,-0.04059883,0.00093048,0.49082549,-0.00030859,0.00025383,-0.006 18576,-0.17642235,-0.00591873,-0.03089423,0.51426060,-0.00013794,-0.00 020556,-0.00025703,-0.00409164,-0.08234134,-0.00095497,0.00390229,0.58 944820,-0.03529369,-0.00152701,-0.01686196,-0.03042798,-0.00089640,-0. 08988270,-0.02541521,-0.01548445,0.47901718,-0.00747069,0.00018376,-0. 00048581,0.00265275,0.00007566,-0.03378899,-0.08046197,-0.00902322,-0. 00667065,0.46622648,0.00027646,-0.00087356,-0.00009032,-0.00163996,-0. 00156028,-0.00202070,-0.00737817,-0.07149736,0.01494197,0.11795687,0.4 0830113,-0.00068398,0.00010499,0.00023553,-0.00730499,-0.00114329,-0.0 1564161,-0.00420716,0.01099056,-0.18679971,0.00425946,-0.08833485,0.44 386803,0.00060321,0.00005697,0.00023697,0.00000694,-0.00017153,0.00147 649,-0.00062330,-0.00082850,-0.00673480,-0.18673160,-0.00838301,-0.041 20672,0.48663590,-0.00009353,0.00045781,0.00000862,-0.00003468,-0.0002 1665,-0.00007239,0.00078381,0.00159197,0.00128849,-0.00632406,-0.07149 285,0.00763218,0.01730340,0.57520417,-0.00224055,-0.00015551,0.0000529 2,0.00252669,0.00060734,-0.00593768,-0.03514532,0.00049294,-0.01405124 ,-0.04116462,0.00593324,-0.09531511,-0.02868655,0.00045620,0.58592382, -0.00077435,-0.00004798,-0.00002376,0.00092119,0.00009653,-0.00200372, -0.00664914,0.00023182,0.00002198,-0.00037217,0.00085348,-0.03527955,- 0.04854123,-0.00075264,0.00257681,0.05339001,0.00007063,-0.00000908,0. 00000379,-0.00011142,0.00068406,0.00016471,0.00045240,0.00029824,-0.00 018429,0.00124431,-0.00198033,0.00167333,-0.00157837,-0.04954479,0.000 25411,0.00011586,0.04818484,-0.00035044,0.00002442,0.00003482,0.000766 52,0.00012693,-0.00034779,-0.00315938,-0.00020805,0.00057971,0.0012427 0,-0.00067482,-0.01051071,-0.00137975,0.00149354,-0.32106241,0.0020086 2,-0.00035821,0.34625705,0.00009358,-0.00004549,-0.00001243,-0.0000855 5,-0.00033867,-0.00003142,0.00078031,0.00029929,0.00115709,-0.01353983 ,0.02547056,0.00962877,-0.09890597,0.09397088,0.03656869,-0.00022186,- 0.00113554,0.00023473,0.10630029,0.00005147,-0.00001362,0.00000533,-0. 00005464,0.00034142,0.00036340,-0.00018838,-0.00019880,-0.00078045,0.0 0132568,-0.00249114,-0.00029909,0.09278914,-0.22952038,-0.07008989,-0. 00135559,0.00101939,0.00017920,-0.10509309,0.24806537,0.00006668,0.000 01173,-0.00001272,-0.00001664,-0.00009236,0.00011896,-0.00000102,0.000 35319,0.00006349,-0.00353223,0.00907433,0.00196360,0.03605847,-0.07016 763,-0.07723868,0.01445589,-0.02829787,-0.00830397,-0.03935625,0.07877 946,0.07900465,0.00003558,0.00008609,-0.00002099,-0.00006931,0.0002341 7,-0.00007609,0.00105926,-0.00010326,0.00178513,-0.01995264,-0.0269719 5,0.01098987,-0.12051340,-0.10843184,0.04504798,0.00016322,0.00115305, 0.00012166,0.00893835,0.01184127,-0.00602043,0.13367982,-0.00005669,-0 .00003073,0.00000226,0.00009303,0.00025354,-0.00023928,0.00040686,0.00 003747,0.00004327,0.00217780,0.00078417,-0.00137492,-0.11159065,-0.215 59075,0.06873371,0.00149568,0.00076659,-0.00046707,-0.01436481,-0.0200 0058,0.00934575,0.12116071,0.23062240,0.00008366,0.00001162,-0.0000133 4,-0.00014629,-0.00001978,-0.00003054,-0.00002781,-0.00105453,0.001042 82,-0.00602702,-0.01079376,0.00402334,0.04574271,0.06939155,-0.0792650 3,0.01757740,0.02680427,-0.00889428,-0.00718840,-0.00920793,0.00341657 ,-0.04764186,-0.07583943,0.08021104,0.00055028,-0.00055951,-0.00006404 ,-0.00089049,-0.00036660,-0.00183699,-0.00435216,0.00748316,0.00446434 ,-0.03000535,0.01218904,0.00432314,-0.01494254,0.02737628,0.01092713,0 .00075437,-0.00023402,0.00067199,-0.00480451,0.00055784,-0.00152854,0. 00164597,-0.00006063,0.00013735,0.04802217,-0.00014992,0.00006223,0.00 008303,0.00084510,0.00032742,-0.00006694,0.00735411,-0.01318303,-0.008 11098,0.01141729,-0.05875972,-0.00979724,0.01004830,-0.01524456,-0.006 05275,-0.00056417,0.00022337,0.00009779,0.00269355,0.00169019,0.000885 63,-0.00043294,0.00160970,0.00004251,-0.04505197,0.10047675,0.00036537 ,-0.00052460,-0.00001545,-0.00000738,-0.00051546,-0.00130754,0.0130833 6,-0.02491843,-0.01148132,0.00461507,-0.01088812,-0.02869617,0.0003557 8,0.00015020,0.00026806,-0.00004303,0.00058761,0.00122069,-0.00062426, 0.00035969,0.00104217,-0.00014327,0.00009920,-0.00015351,-0.01614120,0 .03885976,0.04428653,0.00009906,0.00006102,-0.00006267,0.00064473,0.00 119738,-0.00018267,0.00191209,0.00075473,-0.00123948,-0.12969672,-0.11 517226,0.05245544,-0.01725684,-0.02462984,0.01085701,0.00122876,0.0002 7229,-0.00021913,0.00100569,0.00045757,0.00041885,-0.00552420,0.000957 45,-0.00252836,0.00189649,0.01594905,0.00012451,0.14475970,0.00015046, 0.00032233,-0.00008022,0.00015532,-0.00002092,-0.00067719,-0.00118298, 0.00173978,0.00055145,-0.12068198,-0.19714887,0.08257085,0.00161268,0. 00409853,-0.00036706,-0.00002439,-0.00012156,-0.00025561,-0.00087113,0 .00043087,0.00004073,0.00078815,0.00141878,0.00025683,0.00010024,-0.02 069810,-0.00140610,0.12007907,0.20814135,-0.00012440,-0.00028157,-0.00 006823,0.00176627,0.00088591,0.00150827,0.01702533,0.02712368,-0.01298 156,0.05271437,0.07866792,-0.08687271,-0.00790295,-0.00932843,0.005102 96,0.00069353,-0.00060178,0.00059022,0.00041479,0.00027069,0.00035475, -0.00302765,0.00011438,-0.00022924,-0.00078105,-0.01299921,0.00058204, -0.05910232,-0.08173083,0.09741039,0.00113908,0.00035949,0.00157137,-0 .01926634,0.02617343,0.00925825,-0.11288277,0.09977373,0.04272167,-0.0 0110815,0.00064431,0.00149469,-0.00020894,-0.00012068,-0.00091687,0.00 003425,-0.00023559,0.00013133,0.00023421,-0.00017771,-0.00047420,0.000 03795,-0.00015765,-0.00002567,0.00101979,-0.00081159,-0.00098017,0.000 08565,-0.00028264,0.00001766,0.12648767,-0.00017809,0.00012582,-0.0001 1381,-0.00104439,0.00116487,0.00045235,0.09848945,-0.20243582,-0.06209 477,0.00047766,-0.00221762,-0.00101396,0.00051983,0.00008195,0.0005998 0,-0.00031162,0.00028069,0.00008836,-0.00046016,0.00064314,-0.00004967 ,0.00005850,-0.00008100,-0.00008075,-0.00015234,0.00184777,-0.00027610 ,-0.00006139,0.00025918,-0.00062087,-0.11163209,0.21872865,-0.00045261 ,0.00108479,0.00120807,-0.00686027,0.01013117,0.00344373,0.04366652,-0 .06341371,-0.07582336,0.01525946,-0.02593174,-0.01333493,0.00050188,-0 .00058286,0.00105392,0.00020514,0.00040684,0.00039870,-0.00098544,0.00 053429,-0.00045472,-0.00003610,-0.00005516,-0.00006025,0.00134993,-0.0 0235554,-0.00509822,0.00001487,0.00092576,0.00103050,-0.04401106,0.071 54942,0.08435085,0.00119877,-0.00026579,0.00158066,-0.01597420,-0.0272 1035,0.00974046,-0.10299000,-0.09608062,0.03789704,-0.00042507,0.00115 115,0.00156892,0.00052278,0.00088978,-0.00016193,0.00000113,-0.0000179 6,0.00012284,0.00000225,0.00006362,-0.00011327,0.00025823,-0.00022501, -0.00010959,0.00017447,-0.00035132,-0.00044481,0.00054588,-0.00031696, -0.00031751,0.00823756,0.01426039,-0.00669518,0.11255874,0.00025421,0. 00019322,0.00014859,-0.00065795,-0.00073848,0.00006320,-0.09630576,-0. 22398018,0.07094112,0.00041532,-0.00166300,-0.00131582,0.00003078,-0.0 0010041,-0.00020820,0.00026781,0.00026137,-0.00003562,-0.00005942,0.00 001665,0.00008919,0.00045331,0.00024262,0.00038575,0.00003476,0.001745 52,0.00005282,0.00034893,0.00143559,-0.00045672,-0.01142031,-0.0212218 6,0.00886688,0.10686797,0.24108884,-0.00024237,-0.00105688,0.00120158, -0.00551416,-0.01071573,0.00355020,0.03783207,0.06772872,-0.07616545,0 .01639770,0.03033303,-0.01543023,0.00145783,0.00007898,0.00118894,-0.0 0000653,-0.00047066,0.00022744,0.00003781,-0.00005800,0.00002294,-0.00 099091,-0.00043063,0.00001500,-0.00056832,0.00034183,0.00162706,-0.000 76549,-0.00008802,-0.00665298,-0.00572179,-0.00938095,0.00404751,-0.03 997956,-0.07720629,0.08685055,0.00068025,-0.00142285,-0.00023512,-0.12 118195,0.10486313,0.04624976,-0.01902633,0.02597372,0.00910080,-0.0002 2181,0.00166612,0.00189586,-0.00006820,-0.00021960,-0.00014736,0.00001 585,-0.00008778,-0.00016313,0.00026551,-0.00020890,0.00002316,-0.00000 912,0.00003447,0.00005650,0.00092604,-0.00099246,0.00000311,0.00004174 ,-0.00001651,-0.00024356,-0.00566853,-0.00042841,-0.00289194,0.0011122 5,-0.00018998,0.00060186,0.13327866,-0.00144159,0.00167528,0.00047114, 0.10608915,-0.21206480,-0.06652681,-0.00045182,0.00160713,0.00147359,0 .00070292,-0.00042719,-0.00028384,0.00000892,0.00000880,0.00017305,0.0 0007859,-0.00004862,0.00003887,-0.00004533,0.00002688,0.00001681,-0.00 000243,-0.00001205,-0.00002318,-0.00130033,-0.00026499,-0.00141422,0.0 0010121,-0.00001249,-0.00000783,-0.00065467,0.00155295,-0.00037278,0.0 0024266,0.00076431,0.00044383,-0.11671347,0.22651887,0.01778296,-0.027 48185,-0.01331387,0.04712586,-0.06721421,-0.07721271,-0.00646094,0.010 37711,0.00386414,-0.00020163,0.00114095,0.00107766,0.00002532,-0.00022 264,-0.00002423,0.00002052,-0.00003373,-0.00006289,0.00015959,-0.00010 356,0.00000416,0.00000225,0.00000899,0.00002979,-0.00071375,-0.0010725 6,-0.00213307,-0.00001324,0.00006627,-0.00007324,-0.00275105,-0.000187 33,-0.00091677,0.00056163,-0.00037442,0.00019167,-0.04828250,0.0750011 8,0.08839998,0.00034793,0.00098528,-0.00002357,-0.09942349,-0.09066151 ,0.03781347,-0.01685091,-0.02830815,0.00966814,0.00084449,-0.00068093, 0.00184067,0.00002242,0.00026159,-0.00013759,0.00002715,0.00009587,-0. 00007105,-0.00004985,-0.00001504,0.00002442,0.00026354,0.00013788,0.00 009626,0.00001355,0.00009326,-0.00000916,0.00037169,0.00054615,-0.0010 4298,0.00123123,0.00038812,0.00062364,-0.00576174,0.00006404,-0.002789 19,0.00859863,0.01423167,-0.00681649,0.10919930,0.00088015,0.00104094, -0.00052563,-0.09154459,-0.22478661,0.06893550,-0.00027273,-0.00126691 ,-0.00010245,-0.00001362,0.00001998,0.00070226,0.00015630,0.00034387,- 0.00036177,-0.00007345,-0.00001533,-0.00005031,-0.00000292,-0.00002893 ,0.00001821,0.00016560,-0.00002752,0.00010810,-0.00001281,0.00002024,- 0.00042352,-0.00024830,0.00021849,-0.00082236,-0.00041314,0.00094061,- 0.00033503,-0.00006439,0.00159127,-0.00002407,-0.01197713,-0.02169281, 0.00927692,0.10269185,0.24103626,0.01524549,0.02965917,-0.01353886,0.0 3807647,0.06871390,-0.07667419,-0.00608819,-0.01103168,0.00319848,-0.0 0040772,-0.00122732,0.00136570,-0.00013444,0.00001206,0.00007233,0.000 06244,0.00003939,-0.00000615,0.00001224,-0.00000812,-0.00000666,0.0000 6661,0.00008417,-0.00008006,0.00009204,0.00014857,-0.00001750,0.000184 11,0.00033404,-0.00006295,0.00063700,0.00033510,0.00014398,-0.00266350 ,-0.00010317,-0.00063753,-0.00572159,-0.00896119,0.00399742,-0.0390122 0,-0.07695616,0.08640352,-0.28304261,-0.01113524,-0.08492070,0.0022945 7,0.00012089,0.00141006,0.00113076,0.00001795,-0.00033952,-0.00001886, 0.00012916,0.00048069,0.00005744,-0.00002022,-0.00006506,-0.00002396,- 0.00000165,-0.00001157,0.00000352,-0.00000403,0.00001511,-0.00000372,0 .00000265,0.00001614,0.00004847,-0.00011623,-0.00013511,0.00000708,-0. 00000749,-0.00009354,0.00022922,-0.00013577,0.00015859,0.00018055,0.00 013647,0.00017615,0.00047490,-0.00026203,-0.00046175,0.00042559,0.0003 3922,-0.00047816,0.30530234,-0.01109072,-0.05032109,-0.00411666,0.0000 7072,-0.00133388,0.00013892,0.00004389,0.00023520,-0.00005704,-0.00001 048,0.00058261,0.00005049,0.00001673,-0.00003861,-0.00003163,-0.000010 38,-0.00000484,-0.00000204,0.00000660,0.00000275,-0.00000054,-0.000004 16,0.00000233,0.00000830,0.00000378,0.00001282,0.00005931,-0.00000512, -0.00001863,-0.00007548,-0.00044584,0.00021000,-0.00007125,0.00044737, 0.00023652,0.00010734,-0.00038988,0.00001598,-0.00002414,0.00040851,0. 00009577,-0.00006007,0.01227846,0.04865520,-0.08404087,-0.00405145,-0. 07885559,-0.03340520,-0.00172424,-0.01099094,0.00266587,0.00006167,-0. 00696748,-0.00252512,0.00010593,0.00021521,0.00023934,-0.00005800,-0.0 0084281,-0.00028486,0.00002010,-0.00013056,0.00003326,0.00001951,0.000 03623,0.00000653,-0.00001962,0.00003096,0.00011278,-0.00011148,-0.0000 1844,0.00006012,0.00002234,0.00000127,0.00018781,0.00028316,0.00006981 ,0.00018009,-0.00023924,0.00009227,0.00025058,-0.00045533,0.00139387,0 .00022764,0.00053011,0.00136912,0.09299385,0.00451522,0.08657069,-0.09 719045,-0.09158734,0.03906731,-0.00067317,0.00058398,0.00016470,0.0006 6352,0.00105757,-0.00032103,0.00014208,-0.00001649,-0.00017129,-0.0000 2792,0.00003060,0.00008239,0.00002419,-0.00000934,0.00002668,-0.000011 29,0.00000418,-0.00000887,-0.00000692,-0.00000923,-0.00000820,-0.00002 300,0.00007774,0.00003450,-0.00010721,-0.00003959,-0.00003160,0.000017 73,0.00004842,0.00000316,0.00033736,-0.00018598,0.00008151,-0.00015047 ,-0.00016251,0.00022699,0.00091896,0.00034945,-0.00013229,-0.01230233, -0.02691159,0.01174682,0.10034406,-0.09162128,-0.23100364,0.07670487,0 .00073285,0.00129385,-0.00008074,-0.00011707,0.00011102,-0.00032144,0. 00030378,0.00031217,-0.00007380,-0.00001662,-0.00001465,0.00007914,0.0 0002793,0.00000214,0.00000769,-0.00000715,-0.00000799,0.00000090,0.000 00721,0.00001651,0.00001470,0.00005097,0.00001027,0.00006416,-0.000063 04,-0.00002989,-0.00017573,-0.00007559,-0.00007809,0.00004344,0.000526 97,0.00020974,0.00043859,0.00017595,0.00077463,0.00041353,0.00002840,0 .00164138,-0.00049509,0.00001728,-0.00035647,-0.00073079,0.10194994,0. 24828311,0.03884386,0.07625302,-0.08139011,0.01487640,0.02996775,-0.01 306271,0.00158814,0.00098535,0.00158343,0.00001149,-0.00021672,-0.0000 5102,-0.00004168,-0.00010391,0.00004544,0.00001188,-0.00000310,-0.0000 0244,0.00000798,0.00000394,-0.00000068,-0.00006008,-0.00000371,-0.0000 3128,-0.00004241,-0.00006012,0.00002350,-0.00002366,-0.00015989,0.0003 2079,-0.00011549,-0.00005558,-0.00004619,-0.00100142,-0.00063880,-0.00 008078,0.00014489,-0.00035712,0.00155043,-0.00048540,-0.00042261,-0.00 707742,-0.00390187,-0.01053568,0.00403800,-0.04343444,-0.08494170,0.09 002004,-0.11577060,0.10236493,0.04572727,-0.00046314,-0.00080521,0.000 19853,0.00076098,-0.00092093,-0.00037381,0.00013906,-0.00009439,-0.000 08382,-0.00002876,0.00001076,0.00007914,0.00002261,0.00000728,0.000027 40,-0.00000485,0.00000662,-0.00001111,-0.00000258,-0.00000184,-0.00000 684,-0.00003353,-0.00000779,-0.00005330,-0.00001359,-0.00000838,0.0000 3562,0.00038039,0.00016190,0.00014941,0.00002104,-0.00005419,-0.000006 62,0.00093257,-0.00042095,-0.00020378,-0.00017850,0.00004051,0.0002616 8,-0.01476294,0.02559210,0.01155136,0.00804485,-0.01192054,-0.00637819 ,0.12095699,0.10232538,-0.21192101,-0.07191891,-0.00088618,0.00104754, 0.00018137,0.00012899,0.00003997,0.00031939,-0.00022768,0.00011185,-0. 00008784,0.00002565,-0.00002345,-0.00006274,-0.00002747,0.00000385,-0. 00000508,-0.00001718,0.00002479,-0.00000787,-0.00000148,-0.00001149,-0 .00000425,-0.00005784,0.00012410,0.00013379,0.00000128,-0.00001443,0.0 0003823,-0.00052346,0.00019875,-0.00042453,0.00008250,-0.00008171,-0.0 0004109,-0.00006643,0.00157812,0.00042948,-0.00026698,0.00086931,-0.00 048360,-0.00135942,0.00202433,0.00183209,0.01482020,-0.02116410,-0.009 71111,-0.11394988,0.22719360,0.04553987,-0.07155684,-0.08097072,0.0176 9208,-0.02864005,-0.01301581,0.00172373,-0.00079037,0.00166552,0.00030 355,-0.00001902,-0.00009687,-0.00000790,0.00002405,0.00002881,0.000007 25,-0.00000452,0.00001256,-0.00005673,0.00003152,-0.00001009,-0.000002 64,-0.00000191,-0.00001201,-0.00040239,0.00016769,-0.00012884,0.000022 11,-0.00000335,0.00003972,-0.00102350,0.00056559,-0.00001263,-0.000164 88,0.00003072,-0.00004817,-0.00064132,0.00078383,-0.00677232,0.0000933 8,0.00045280,0.00155078,-0.00484332,0.01009495,0.00398839,-0.00732636, 0.00905225,0.00416100,-0.05091295,0.07981267,0.08962066\\-0.00000685,- 0.00000035,0.00001671,0.00003097,-0.00000246,-0.00001506,-0.00002359,- 0.00001031,-0.00000254,-0.00000660,0.00002365,0.00001721,-0.00000503,- 0.00001811,-0.00000662,-0.00000075,-0.00000054,0.00000251,0.00000417,- 0.00000216,-0.00000052,-0.00000510,0.00000324,-0.00000098,-0.00000536, 0.00000457,0.00000357,0.00001133,-0.00000645,-0.00000395,0.00000389,0. 00000271,-0.00000533,0.00000817,0.00000490,-0.00000172,-0.00000399,0.0 0000164,0.00000666,-0.00000844,-0.00000509,0.00000307,0.00000233,0.000 00155,-0.00000330,0.00000160,0.00000410,-0.00000514,0.00000324,-0.0000 0088,-0.00000458\\\@ The archive entry for this job was punched. IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 4 minutes 6.6 seconds. Elapsed time: 0 days 0 hours 4 minutes 7.6 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri May 31 16:07:28 2024.