Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402267/Gau-20260.inp" -scrdir="/scratch/webmo-13362/402267/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 20261. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 27-Aug-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- C5H9Br 1-bromo-3-methyl-2-butene -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 Br 8 B8 7 A7 2 D6 0 H 8 B9 7 A8 2 D7 0 H 8 B10 7 A9 2 D8 0 H 7 B11 8 A10 9 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.309 B7 1.54 B8 1.91 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 A1 120. A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 120. A7 109.47122 A8 109.47122 A9 109.47122 A10 120. A11 109.47122 A12 109.47122 A13 109.47122 D1 180. D2 -60. D3 60. D4 180. D5 180. D6 60. D7 180. D8 -60. D9 -120. D10 180. D11 -60. D12 60. 9 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(1,13) 1.09 estimate D2E/DX2 ! ! R3 R(1,14) 1.09 estimate D2E/DX2 ! ! R4 R(1,15) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,7) 1.309 estimate D2E/DX2 ! ! R7 R(3,4) 1.09 estimate D2E/DX2 ! ! R8 R(3,5) 1.09 estimate D2E/DX2 ! ! R9 R(3,6) 1.09 estimate D2E/DX2 ! ! R10 R(7,8) 1.54 estimate D2E/DX2 ! ! R11 R(7,12) 1.09 estimate D2E/DX2 ! ! R12 R(8,9) 1.91 estimate D2E/DX2 ! ! R13 R(8,10) 1.09 estimate D2E/DX2 ! ! R14 R(8,11) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A4 A(13,1,14) 109.4712 estimate D2E/DX2 ! ! A5 A(13,1,15) 109.4712 estimate D2E/DX2 ! ! A6 A(14,1,15) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A11 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A12 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A13 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A14 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A15 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A17 A(2,7,12) 120.0 estimate D2E/DX2 ! ! A18 A(8,7,12) 120.0 estimate D2E/DX2 ! ! A19 A(7,8,9) 109.4712 estimate D2E/DX2 ! ! A20 A(7,8,10) 109.4712 estimate D2E/DX2 ! ! A21 A(7,8,11) 109.4712 estimate D2E/DX2 ! ! A22 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! A23 A(9,8,11) 109.4712 estimate D2E/DX2 ! ! A24 A(10,8,11) 109.4712 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(14,1,2,7) 120.0 estimate D2E/DX2 ! ! D5 D(15,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(15,1,2,7) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D10 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,3,5) 120.0 estimate D2E/DX2 ! ! D12 D(7,2,3,6) -120.0 estimate D2E/DX2 ! ! D13 D(1,2,7,8) 180.0 estimate D2E/DX2 ! ! D14 D(1,2,7,12) 0.0 estimate D2E/DX2 ! ! D15 D(3,2,7,8) 0.0 estimate D2E/DX2 ! ! D16 D(3,2,7,12) 180.0 estimate D2E/DX2 ! ! D17 D(2,7,8,9) 60.0 estimate D2E/DX2 ! ! D18 D(2,7,8,10) 180.0 estimate D2E/DX2 ! ! D19 D(2,7,8,11) -60.0 estimate D2E/DX2 ! ! D20 D(12,7,8,9) -120.0 estimate D2E/DX2 ! ! D21 D(12,7,8,10) 0.0 estimate D2E/DX2 ! ! D22 D(12,7,8,11) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 70 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.333679 0.000000 2.310000 4 1 0 1.134504 0.000000 3.381648 5 1 0 1.905250 -0.889981 2.046676 6 1 0 1.905250 0.889981 2.046676 7 6 0 -1.133627 0.000000 2.194500 8 6 0 -1.133627 0.000000 3.734500 9 35 0 -0.233245 1.559508 4.371167 10 1 0 -2.161289 0.000000 4.097833 11 1 0 -0.619796 -0.889981 4.097833 12 1 0 -2.077595 0.000000 1.649500 13 1 0 -1.027662 0.000000 -0.363333 14 1 0 0.513831 0.889981 -0.363333 15 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 2.667358 1.540000 0.000000 4 H 3.566881 2.163046 1.090000 0.000000 5 H 2.934438 2.163046 1.090000 1.779963 0.000000 6 H 2.934438 2.163046 1.090000 1.779963 1.779963 7 C 2.470008 1.309000 2.470008 2.560027 3.169968 8 C 3.902768 2.470008 2.849000 2.295414 3.588258 9 Br 4.646888 3.240675 3.022536 2.298249 3.997051 10 H 4.632862 3.348684 3.925704 3.372710 4.640696 11 H 4.238921 2.778259 2.793650 2.093456 3.253169 12 H 2.652782 2.080479 3.474630 3.649372 4.100350 13 H 1.090000 2.163046 3.566881 4.324332 3.898998 14 H 1.090000 2.163046 2.934438 3.898998 3.303401 15 H 1.090000 2.163046 2.934438 3.898998 2.782839 6 7 8 9 10 6 H 0.000000 7 C 3.169968 0.000000 8 C 3.588258 1.540000 0.000000 9 Br 3.228728 2.825001 1.910000 0.000000 10 H 4.640696 2.163046 1.090000 2.494821 0.000000 11 H 3.708285 2.163046 1.090000 2.494821 1.779963 12 H 4.100350 1.090000 2.288733 3.638841 2.449763 13 H 3.898998 2.560027 4.099203 5.047639 4.602947 14 H 2.782839 3.169968 4.505377 4.839616 5.277342 15 H 3.303401 3.169968 4.505377 5.382714 5.277342 11 12 13 14 15 11 H 0.000000 12 H 2.985227 0.000000 13 H 4.567322 2.270211 0.000000 14 H 4.935118 3.399861 1.779963 0.000000 15 H 4.602947 3.399861 1.779963 1.779963 0.000000 Stoichiometry C5H9Br Framework group C1[X(C5H9Br)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.119667 0.027276 -0.558465 2 6 0 -1.710873 0.009860 0.063303 3 6 0 -1.147553 -1.294419 0.657547 4 1 0 -0.146139 -1.113054 1.047903 5 1 0 -1.795823 -1.635692 1.464627 6 1 0 -1.101982 -2.057669 -0.119287 7 6 0 -0.992221 1.103694 0.086700 8 6 0 0.416573 1.086278 0.708468 9 35 0 1.511661 -0.165292 -0.230923 10 1 0 0.857657 2.080467 0.636821 11 1 0 0.347677 0.794009 1.756291 12 1 0 -1.390935 2.026853 -0.333902 13 1 0 -3.343339 1.029683 -0.923501 14 1 0 -3.159477 -0.678753 -1.387946 15 1 0 -3.853319 -0.256775 0.195969 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1246575 1.1763285 1.0733540 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 259 primitive gaussians, 123 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 408.0773272948 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 7.41D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30208881. 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) = -2767.62632224 A.U. after 14 cycles NFock= 14 Conv=0.42D-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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.89254 -61.85506 -56.37543 -56.37163 -56.37158 Alpha occ. eigenvalues -- -10.23762 -10.19396 -10.18290 -10.18072 -10.17455 Alpha occ. eigenvalues -- -8.56676 -6.52056 -6.50777 -6.50748 -2.63630 Alpha occ. eigenvalues -- -2.63269 -2.63246 -2.62225 -2.62223 -0.83641 Alpha occ. eigenvalues -- -0.78164 -0.70174 -0.69387 -0.63005 -0.51347 Alpha occ. eigenvalues -- -0.47890 -0.44876 -0.43278 -0.41390 -0.39420 Alpha occ. eigenvalues -- -0.38730 -0.38016 -0.36237 -0.33601 -0.27121 Alpha occ. eigenvalues -- -0.26246 -0.23979 Alpha virt. eigenvalues -- -0.00061 0.05441 0.09601 0.12046 0.13179 Alpha virt. eigenvalues -- 0.14849 0.16092 0.17351 0.18287 0.18942 Alpha virt. eigenvalues -- 0.19986 0.21861 0.23176 0.28895 0.32455 Alpha virt. eigenvalues -- 0.39299 0.43619 0.45706 0.46132 0.48430 Alpha virt. eigenvalues -- 0.49700 0.50338 0.51378 0.53718 0.54342 Alpha virt. eigenvalues -- 0.56625 0.57669 0.58488 0.63207 0.66357 Alpha virt. eigenvalues -- 0.70331 0.71402 0.74559 0.76431 0.79146 Alpha virt. eigenvalues -- 0.81811 0.84524 0.85034 0.87635 0.88328 Alpha virt. eigenvalues -- 0.90968 0.91525 0.92858 0.94617 0.96495 Alpha virt. eigenvalues -- 1.01131 1.04711 1.10576 1.18976 1.20107 Alpha virt. eigenvalues -- 1.30679 1.40560 1.42468 1.46552 1.49098 Alpha virt. eigenvalues -- 1.55971 1.63255 1.75926 1.81064 1.82071 Alpha virt. eigenvalues -- 1.86833 1.90419 1.94683 2.02075 2.07478 Alpha virt. eigenvalues -- 2.10914 2.12291 2.17572 2.22757 2.24201 Alpha virt. eigenvalues -- 2.30802 2.36982 2.40950 2.42280 2.49563 Alpha virt. eigenvalues -- 2.50381 2.66263 2.88999 2.97923 4.10866 Alpha virt. eigenvalues -- 4.16055 4.28824 4.30479 4.51843 8.65778 Alpha virt. eigenvalues -- 73.52940 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.158275 0.369369 -0.070072 0.004672 -0.002096 -0.001200 2 C 0.369369 4.592289 0.381780 -0.022978 -0.028449 -0.030162 3 C -0.070072 0.381780 5.206319 0.369545 0.351361 0.369120 4 H 0.004672 -0.022978 0.369545 0.546789 -0.026635 -0.028651 5 H -0.002096 -0.028449 0.351361 -0.026635 0.584570 -0.030789 6 H -0.001200 -0.030162 0.369120 -0.028651 -0.030789 0.554444 7 C -0.039259 0.721639 -0.059638 -0.017527 0.000603 0.001335 8 C 0.007369 -0.032429 -0.021831 0.006485 0.000117 0.000158 9 Br -0.000740 -0.016756 -0.037392 -0.001918 0.002332 0.001397 10 H -0.000186 0.003537 0.000885 0.000497 -0.000001 -0.000024 11 H -0.000063 -0.010780 0.004443 -0.002078 0.000426 -0.000152 12 H -0.016636 -0.031205 0.007617 -0.000084 -0.000173 -0.000182 13 H 0.366233 -0.029781 0.004335 -0.000164 -0.000050 -0.000073 14 H 0.363969 -0.030862 -0.000322 -0.000084 -0.000318 0.003116 15 H 0.363902 -0.030387 -0.000304 -0.000075 0.002994 -0.000480 7 8 9 10 11 12 1 C -0.039259 0.007369 -0.000740 -0.000186 -0.000063 -0.016636 2 C 0.721639 -0.032429 -0.016756 0.003537 -0.010780 -0.031205 3 C -0.059638 -0.021831 -0.037392 0.000885 0.004443 0.007617 4 H -0.017527 0.006485 -0.001918 0.000497 -0.002078 -0.000084 5 H 0.000603 0.000117 0.002332 -0.000001 0.000426 -0.000173 6 H 0.001335 0.000158 0.001397 -0.000024 -0.000152 -0.000182 7 C 5.003232 0.326948 -0.056149 -0.026539 -0.033693 0.354427 8 C 0.326948 5.137755 0.252870 0.363945 0.365433 -0.051507 9 Br -0.056149 0.252870 35.055680 -0.036457 -0.047739 0.004220 10 H -0.026539 0.363945 -0.036457 0.545339 -0.033408 -0.003001 11 H -0.033693 0.365433 -0.047739 -0.033408 0.558388 0.003579 12 H 0.354427 -0.051507 0.004220 -0.003001 0.003579 0.595617 13 H -0.005818 0.000037 0.000010 -0.000004 0.000000 0.008699 14 H -0.000455 -0.000166 0.000177 0.000004 -0.000011 0.000282 15 H -0.001076 -0.000239 -0.000015 0.000002 0.000038 0.000300 13 14 15 1 C 0.366233 0.363969 0.363902 2 C -0.029781 -0.030862 -0.030387 3 C 0.004335 -0.000322 -0.000304 4 H -0.000164 -0.000084 -0.000075 5 H -0.000050 -0.000318 0.002994 6 H -0.000073 0.003116 -0.000480 7 C -0.005818 -0.000455 -0.001076 8 C 0.000037 -0.000166 -0.000239 9 Br 0.000010 0.000177 -0.000015 10 H -0.000004 0.000004 0.000002 11 H 0.000000 -0.000011 0.000038 12 H 0.008699 0.000282 0.000300 13 H 0.557398 -0.027036 -0.027178 14 H -0.027036 0.566536 -0.033311 15 H -0.027178 -0.033311 0.570542 Mulliken charges: 1 1 C -0.503536 2 C 0.195175 3 C -0.505844 4 H 0.172204 5 H 0.146108 6 H 0.162144 7 C -0.168029 8 C -0.354944 9 Br -0.119518 10 H 0.185413 11 H 0.195618 12 H 0.128048 13 H 0.153393 14 H 0.158481 15 H 0.155288 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036374 2 C 0.195175 3 C -0.025388 7 C -0.039981 8 C 0.026086 9 Br -0.119518 Electronic spatial extent (au): = 1100.5728 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4989 Y= 0.6243 Z= 0.7280 Tot= 1.7795 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.9102 YY= -47.5156 ZZ= -49.7615 XY= 0.5825 XZ= 0.8066 YZ= 0.8430 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5144 YY= 1.8802 ZZ= -0.3657 XY= 0.5825 XZ= 0.8066 YZ= 0.8430 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.3103 YYY= -0.0785 ZZZ= -5.0442 XYY= 16.5745 XXY= -3.7596 XXZ= -4.3081 XZZ= 16.4167 YZZ= -2.7695 YYZ= -4.0055 XYZ= 2.9428 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -963.0999 YYYY= -252.6899 ZZZZ= -136.8904 XXXY= -11.8695 XXXZ= -17.6748 YYYX= -8.6953 YYYZ= 3.9193 ZZZX= -10.2777 ZZZY= 3.5187 XXYY= -198.3382 XXZZ= -181.7220 YYZZ= -66.6917 XXYZ= -0.0670 YYXZ= -0.2886 ZZXY= -0.6268 N-N= 4.080773272948D+02 E-N=-7.403105600477D+03 KE= 2.750125617557D+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 0.002939784 0.000029576 0.026914787 2 6 0.034902772 -0.002561477 -0.026773184 3 6 -0.016226589 -0.007744018 -0.017527784 4 1 0.013944190 -0.003297267 -0.008157876 5 1 0.005500796 -0.002542081 -0.003040266 6 1 0.004977004 0.001769436 0.001211180 7 6 -0.023039500 -0.002558446 0.032178283 8 6 -0.024418529 -0.017398604 -0.034685490 9 35 -0.003958141 0.029044710 0.026573378 10 1 0.001676906 0.001998771 0.005200768 11 1 0.000792001 0.002077212 0.005804740 12 1 -0.001608587 0.001033092 0.005868534 13 1 -0.001180390 0.000063003 -0.003242823 14 1 0.002792742 0.001837727 -0.005156801 15 1 0.002905541 -0.001751635 -0.005167445 ------------------------------------------------------------------- Cartesian Forces: Max 0.034902772 RMS 0.014213501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.075476195 RMS 0.020492237 Search for a local minimum. Step number 1 out of a maximum of 70 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 0.01001 0.01459 Eigenvalues --- 0.03293 0.07243 0.07243 0.07243 0.07243 Eigenvalues --- 0.07243 0.07548 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17771 0.22000 0.22528 0.25000 Eigenvalues --- 0.25000 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 0.64754 RFO step: Lambda=-8.42153729D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.634 Iteration 1 RMS(Cart)= 0.21406693 RMS(Int)= 0.01345570 Iteration 2 RMS(Cart)= 0.02606765 RMS(Int)= 0.00081707 Iteration 3 RMS(Cart)= 0.00044217 RMS(Int)= 0.00077416 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00077416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01335 0.00000 -0.02292 -0.02292 2.88726 R2 2.05980 0.00219 0.00000 0.00321 0.00321 2.06302 R3 2.05980 0.00454 0.00000 0.00666 0.00666 2.06646 R4 2.05980 0.00452 0.00000 0.00663 0.00663 2.06643 R5 2.91018 -0.00666 0.00000 -0.01143 -0.01143 2.89875 R6 2.47365 0.06426 0.00000 0.05570 0.05570 2.52936 R7 2.05980 -0.01057 0.00000 -0.01550 -0.01550 2.04430 R8 2.05980 0.00569 0.00000 0.00835 0.00835 2.06816 R9 2.05980 0.00376 0.00000 0.00552 0.00552 2.06532 R10 2.91018 0.00289 0.00000 0.00496 0.00496 2.91514 R11 2.05980 -0.00154 0.00000 -0.00226 -0.00226 2.05754 R12 3.60938 0.03070 0.00000 0.07435 0.07435 3.68373 R13 2.05980 0.00015 0.00000 0.00023 0.00023 2.06003 R14 2.05980 0.00061 0.00000 0.00090 0.00090 2.06070 A1 1.91063 0.00266 0.00000 0.00749 0.00744 1.91808 A2 1.91063 0.00399 0.00000 0.01002 0.00998 1.92062 A3 1.91063 0.00408 0.00000 0.01033 0.01029 1.92092 A4 1.91063 -0.00288 0.00000 -0.00697 -0.00701 1.90362 A5 1.91063 -0.00279 0.00000 -0.00658 -0.00663 1.90400 A6 1.91063 -0.00505 0.00000 -0.01430 -0.01434 1.89630 A7 2.09440 -0.04143 0.00000 -0.07864 -0.07870 2.01570 A8 2.09440 -0.02029 0.00000 -0.03852 -0.03858 2.05581 A9 2.09440 0.06173 0.00000 0.11716 0.11704 2.21144 A10 1.91063 0.01835 0.00000 0.05031 0.05004 1.96067 A11 1.91063 -0.00271 0.00000 -0.00915 -0.00919 1.90144 A12 1.91063 0.00242 0.00000 0.00574 0.00546 1.91609 A13 1.91063 -0.00688 0.00000 -0.01679 -0.01683 1.89380 A14 1.91063 -0.00675 0.00000 -0.01332 -0.01379 1.89684 A15 1.91063 -0.00442 0.00000 -0.01679 -0.01684 1.89380 A16 2.09440 0.07548 0.00000 0.15738 0.15733 2.25172 A17 2.09440 -0.03168 0.00000 -0.06295 -0.06301 2.03139 A18 2.09440 -0.04380 0.00000 -0.09443 -0.09448 1.99992 A19 1.91063 0.04380 0.00000 0.09071 0.08909 1.99973 A20 1.91063 -0.00640 0.00000 -0.02159 -0.02106 1.88958 A21 1.91063 0.00561 0.00000 0.02590 0.02383 1.93446 A22 1.91063 -0.02978 0.00000 -0.08328 -0.08242 1.82821 A23 1.91063 -0.00774 0.00000 0.00657 0.00306 1.91369 A24 1.91063 -0.00550 0.00000 -0.01830 -0.01816 1.89247 D1 3.14159 -0.00171 0.00000 -0.01166 -0.01086 3.13073 D2 0.00000 0.00177 0.00000 0.01173 0.01094 0.01094 D3 -1.04720 -0.00117 0.00000 -0.00947 -0.00867 -1.05586 D4 2.09440 0.00231 0.00000 0.01393 0.01313 2.10753 D5 1.04720 -0.00241 0.00000 -0.01452 -0.01373 1.03347 D6 -2.09440 0.00106 0.00000 0.00888 0.00807 -2.08632 D7 3.14159 0.00489 0.00000 0.03117 0.03167 -3.10992 D8 -1.04720 0.00603 0.00000 0.03581 0.03614 -1.01106 D9 1.04720 0.00044 0.00000 0.01316 0.01332 1.06051 D10 0.00000 0.00141 0.00000 0.00777 0.00761 0.00761 D11 2.09440 0.00256 0.00000 0.01242 0.01208 2.10648 D12 -2.09440 -0.00304 0.00000 -0.01024 -0.01074 -2.10514 D13 3.14159 0.00704 0.00000 0.03425 0.03359 -3.10800 D14 0.00000 0.01015 0.00000 0.05422 0.05374 0.05374 D15 0.00000 0.01051 0.00000 0.05765 0.05814 0.05814 D16 3.14159 0.01362 0.00000 0.07762 0.07828 -3.06331 D17 1.04720 0.02310 0.00000 0.13030 0.13189 1.17908 D18 3.14159 0.00953 0.00000 0.07063 0.07028 -3.07132 D19 -1.04720 0.00231 0.00000 0.05085 0.04943 -0.99777 D20 -2.09440 0.01999 0.00000 0.11033 0.11204 -1.98235 D21 0.00000 0.00642 0.00000 0.05066 0.05043 0.05043 D22 2.09440 -0.00080 0.00000 0.03088 0.02958 2.12398 Item Value Threshold Converged? Maximum Force 0.075476 0.000450 NO RMS Force 0.020492 0.000300 NO Maximum Displacement 0.928884 0.001800 NO RMS Displacement 0.232373 0.001200 NO Predicted change in Energy=-4.269320D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001333 0.007630 0.054483 2 6 0 0.083828 -0.002381 1.579946 3 6 0 1.502143 -0.057662 2.161609 4 1 0 1.502000 -0.094219 3.242788 5 1 0 2.006468 -0.952480 1.783834 6 1 0 2.067899 0.820793 1.841126 7 6 0 -1.063515 0.011302 2.269103 8 6 0 -1.278688 0.046151 3.796250 9 35 0 -0.724789 1.705993 4.655362 10 1 0 -2.348747 -0.024116 3.992199 11 1 0 -0.783962 -0.798373 4.277045 12 1 0 -1.980498 -0.023669 1.683088 13 1 0 -1.046621 0.036695 -0.259109 14 1 0 0.515739 0.884924 -0.344001 15 1 0 0.469580 -0.891061 -0.353390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527871 0.000000 3 C 2.589341 1.533951 0.000000 4 H 3.526425 2.187394 1.081796 0.000000 5 H 2.818463 2.154253 1.094421 1.766252 0.000000 6 H 2.852201 2.163878 1.092920 1.766959 1.775261 7 C 2.456173 1.338477 2.568834 2.746100 3.254099 8 C 3.953977 2.602078 3.227358 2.838705 3.979866 9 Br 4.957410 3.609791 3.780014 3.192917 4.772098 10 H 4.584427 3.425911 4.263982 3.923619 4.970578 11 H 4.369460 2.942959 3.201561 2.605983 3.745178 12 H 2.563284 2.067011 3.515526 3.816469 4.094965 13 H 1.091701 2.159066 3.516387 4.333116 3.804397 14 H 1.093525 2.162274 2.852989 3.846620 3.182139 15 H 1.093510 2.162485 2.843582 3.825355 2.633158 6 7 8 9 10 6 H 0.000000 7 C 3.262544 0.000000 8 C 3.952496 1.542624 0.000000 9 Br 4.062340 2.946344 1.949347 0.000000 10 H 4.984752 2.149916 1.090120 2.463798 0.000000 11 H 4.085158 2.183014 1.090476 2.533471 1.768944 12 H 4.138552 1.088804 2.227749 3.661004 2.338291 13 H 3.837452 2.528397 4.062005 5.200208 4.446668 14 H 2.681062 3.175779 4.589682 5.216003 5.275819 15 H 3.209512 3.168928 4.599381 5.767044 5.251543 11 12 13 14 15 11 H 0.000000 12 H 2.959810 0.000000 13 H 4.619851 2.155899 0.000000 14 H 5.086922 3.341531 1.779794 0.000000 15 H 4.798008 3.301892 1.780023 1.776609 0.000000 Stoichiometry C5H9Br Framework group C1[X(C5H9Br)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.197738 0.390884 -0.625119 2 6 0 -1.881319 0.009311 0.050034 3 6 0 -1.758746 -1.459536 0.474851 4 1 0 -0.821788 -1.666218 0.974526 5 1 0 -2.578023 -1.701057 1.159109 6 1 0 -1.837595 -2.106230 -0.402670 7 6 0 -0.972260 0.974151 0.235016 8 6 0 0.441277 0.872674 0.844364 9 35 0 1.714643 -0.143299 -0.226286 10 1 0 0.862863 1.876515 0.898491 11 1 0 0.400079 0.461176 1.853378 12 1 0 -1.264422 1.978655 -0.066822 13 1 0 -3.191440 1.452867 -0.878026 14 1 0 -3.333085 -0.193343 -1.539536 15 1 0 -4.036391 0.188183 0.046698 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0607294 0.9658769 0.8983756 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 259 primitive gaussians, 123 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 385.8572343092 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 7.49D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/402267/Gau-20261.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995465 -0.088219 0.018508 0.030399 Ang= -10.92 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30207302. 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) = -2767.64207949 A.U. after 15 cycles NFock= 15 Conv=0.44D-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 0.001038942 -0.001975183 0.015702063 2 6 0.009907595 -0.002756778 -0.006264961 3 6 -0.020197473 0.001432978 -0.008123641 4 1 0.000017317 0.001255767 0.007537385 5 1 0.002633409 -0.000314641 -0.001247715 6 1 0.003083062 0.000851050 -0.000489232 7 6 -0.002968363 0.002541201 0.020800175 8 6 -0.005691325 -0.016358372 -0.032108450 9 35 0.005884379 0.007198585 0.004689031 10 1 0.000951636 -0.000543618 0.001849345 11 1 0.003691369 0.004250915 0.005252734 12 1 -0.001844505 0.004122351 0.002775420 13 1 -0.000003362 0.000216174 -0.003427871 14 1 0.001549909 0.000788589 -0.003074072 15 1 0.001947408 -0.000709020 -0.003870214 ------------------------------------------------------------------- Cartesian Forces: Max 0.032108450 RMS 0.008127895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.020909563 RMS 0.005285188 Search for a local minimum. Step number 2 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.58D-02 DEPred=-4.27D-02 R= 3.69D-01 Trust test= 3.69D-01 RLast= 3.83D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00271 0.01091 0.01489 Eigenvalues --- 0.03501 0.06844 0.07019 0.07132 0.07137 Eigenvalues --- 0.07319 0.07515 0.15762 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16115 0.17629 0.22303 0.23733 0.24723 Eigenvalues --- 0.27433 0.28464 0.28519 0.34492 0.34749 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.48323 0.68885 RFO step: Lambda=-7.57909568D-03 EMin= 2.36814874D-03 Quartic linear search produced a step of -0.21907. Iteration 1 RMS(Cart)= 0.12913294 RMS(Int)= 0.01138169 Iteration 2 RMS(Cart)= 0.01428265 RMS(Int)= 0.00035991 Iteration 3 RMS(Cart)= 0.00018109 RMS(Int)= 0.00033638 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00033638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88726 -0.00558 0.00502 -0.02885 -0.02383 2.86343 R2 2.06302 0.00099 -0.00070 0.00420 0.00350 2.06651 R3 2.06646 0.00249 -0.00146 0.00965 0.00819 2.07466 R4 2.06643 0.00286 -0.00145 0.01047 0.00902 2.07545 R5 2.89875 -0.01437 0.00250 -0.04559 -0.04308 2.85566 R6 2.52936 0.00167 -0.01220 0.03895 0.02674 2.55610 R7 2.04430 0.00749 0.00340 0.00696 0.01036 2.05466 R8 2.06816 0.00190 -0.00183 0.00941 0.00758 2.07573 R9 2.06532 0.00243 -0.00121 0.00881 0.00760 2.07292 R10 2.91514 -0.02091 -0.00109 -0.05332 -0.05441 2.86073 R11 2.05754 -0.00007 0.00049 -0.00157 -0.00107 2.05647 R12 3.68373 0.00987 -0.01629 0.08205 0.06576 3.74950 R13 2.06003 -0.00057 -0.00005 -0.00112 -0.00117 2.05886 R14 2.06070 0.00070 -0.00020 0.00211 0.00192 2.06262 A1 1.91808 0.00414 -0.00163 0.02585 0.02400 1.94207 A2 1.92062 0.00154 -0.00219 0.01044 0.00818 1.92880 A3 1.92092 0.00293 -0.00225 0.01858 0.01617 1.93709 A4 1.90362 -0.00257 0.00154 -0.01472 -0.01331 1.89031 A5 1.90400 -0.00258 0.00145 -0.01171 -0.01056 1.89344 A6 1.89630 -0.00363 0.00314 -0.02955 -0.02641 1.86989 A7 2.01570 -0.00119 0.01724 -0.04958 -0.03270 1.98300 A8 2.05581 0.01400 0.00845 0.02058 0.02864 2.08446 A9 2.21144 -0.01280 -0.02564 0.02996 0.00394 2.21537 A10 1.96067 -0.00053 -0.01096 0.02326 0.01228 1.97295 A11 1.90144 0.00186 0.00201 0.00614 0.00810 1.90954 A12 1.91609 0.00205 -0.00120 0.01040 0.00924 1.92533 A13 1.89380 0.00031 0.00369 -0.00358 0.00000 1.89380 A14 1.89684 -0.00123 0.00302 -0.01725 -0.01416 1.88268 A15 1.89380 -0.00258 0.00369 -0.02068 -0.01699 1.87680 A16 2.25172 -0.01091 -0.03447 0.05220 0.01757 2.26929 A17 2.03139 0.00898 0.01380 -0.00101 0.01262 2.04401 A18 1.99992 0.00193 0.02070 -0.05068 -0.03014 1.96977 A19 1.99973 -0.00349 -0.01952 0.03347 0.01413 2.01385 A20 1.88958 0.00412 0.00461 0.02420 0.02808 1.91766 A21 1.93446 0.00557 -0.00522 0.02571 0.02061 1.95508 A22 1.82821 0.00131 0.01806 -0.02217 -0.00471 1.82350 A23 1.91369 -0.00628 -0.00067 -0.06411 -0.06393 1.84975 A24 1.89247 -0.00125 0.00398 0.00058 0.00384 1.89631 D1 3.13073 0.00034 0.00238 0.01813 0.02038 -3.13208 D2 0.01094 0.00005 -0.00240 -0.02609 -0.02823 -0.01730 D3 -1.05586 0.00074 0.00190 0.02283 0.02459 -1.03127 D4 2.10753 0.00046 -0.00288 -0.02139 -0.02402 2.08351 D5 1.03347 -0.00093 0.00301 0.00455 0.00725 1.04071 D6 -2.08632 -0.00122 -0.00177 -0.03968 -0.04137 -2.12769 D7 -3.10992 -0.00118 -0.00694 -0.08409 -0.09084 3.08243 D8 -1.01106 0.00013 -0.00792 -0.06962 -0.07723 -1.08829 D9 1.06051 -0.00069 -0.00292 -0.08495 -0.08758 0.97294 D10 0.00761 -0.00046 -0.00167 -0.03557 -0.03757 -0.02995 D11 2.10648 0.00085 -0.00265 -0.02110 -0.02396 2.08252 D12 -2.10514 0.00003 0.00235 -0.03642 -0.03431 -2.13944 D13 -3.10800 -0.00216 -0.00736 -0.01565 -0.02216 -3.13016 D14 0.05374 -0.00263 -0.01177 -0.04829 -0.05968 -0.00594 D15 0.05814 -0.00270 -0.01274 -0.06431 -0.07743 -0.01930 D16 -3.06331 -0.00317 -0.01715 -0.09695 -0.11496 3.10492 D17 1.17908 -0.00298 -0.02889 -0.19656 -0.22583 0.95325 D18 -3.07132 -0.00064 -0.01540 -0.18799 -0.20328 3.00859 D19 -0.99777 0.00364 -0.01083 -0.15732 -0.16738 -1.16515 D20 -1.98235 -0.00244 -0.02454 -0.16395 -0.18920 -2.17156 D21 0.05043 -0.00011 -0.01105 -0.15539 -0.16665 -0.11622 D22 2.12398 0.00417 -0.00648 -0.12471 -0.13075 1.99322 Item Value Threshold Converged? Maximum Force 0.020910 0.000450 NO RMS Force 0.005285 0.000300 NO Maximum Displacement 0.553387 0.001800 NO RMS Displacement 0.136644 0.001200 NO Predicted change in Energy=-9.324083D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022942 -0.031338 0.066001 2 6 0 0.068851 -0.020381 1.580527 3 6 0 1.470726 0.017400 2.143462 4 1 0 1.491965 0.084150 3.228480 5 1 0 2.010766 -0.889456 1.839295 6 1 0 2.019037 0.878692 1.742448 7 6 0 -1.088544 -0.012415 2.280514 8 6 0 -1.321556 0.012346 3.776101 9 35 0 -0.431949 1.493798 4.751161 10 1 0 -2.382492 0.148125 3.983457 11 1 0 -0.986786 -0.908176 4.257680 12 1 0 -2.014201 -0.008563 1.708323 13 1 0 -1.007541 -0.049099 -0.299574 14 1 0 0.517666 0.860539 -0.340326 15 1 0 0.550620 -0.906095 -0.337215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515261 0.000000 3 C 2.532647 1.511151 0.000000 4 H 3.488931 2.179892 1.087277 0.000000 5 H 2.798639 2.143195 1.098430 1.773949 0.000000 6 H 2.760983 2.153550 1.096942 1.765615 1.770818 7 C 2.477868 1.352630 2.563111 2.750817 3.251091 8 C 3.946445 2.599009 3.234559 2.867219 3.958387 9 Br 4.948100 3.549149 3.549651 2.829684 4.486170 10 H 4.600520 3.436793 4.271997 3.947847 4.997471 11 H 4.399837 3.011594 3.371347 2.861498 3.851526 12 H 2.616810 2.087002 3.512085 3.822653 4.122316 13 H 1.093552 2.166616 3.480612 4.325789 3.793565 14 H 1.097861 2.160355 2.790773 3.780003 3.169003 15 H 1.098283 2.166639 2.802355 3.818494 2.620973 6 7 8 9 10 6 H 0.000000 7 C 3.277293 0.000000 8 C 4.005728 1.513832 0.000000 9 Br 3.929127 2.967135 1.984147 0.000000 10 H 4.992926 2.144781 1.089503 2.490948 0.000000 11 H 4.307466 2.173000 1.091490 2.514130 1.771712 12 H 4.129818 1.088237 2.180803 3.744259 2.310070 13 H 3.767071 2.581620 4.088215 5.312415 4.502637 14 H 2.567566 3.195429 4.587716 5.217856 5.254860 15 H 3.109134 3.215281 4.611718 5.711085 5.327544 11 12 13 14 15 11 H 0.000000 12 H 2.892077 0.000000 13 H 4.637565 2.246477 0.000000 14 H 5.151058 3.370854 1.776333 0.000000 15 H 4.845274 3.401191 1.778687 1.766944 0.000000 Stoichiometry C5H9Br Framework group C1[X(C5H9Br)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.239448 0.216601 -0.513748 2 6 0 -1.853755 0.012725 0.064445 3 6 0 -1.580847 -1.409727 0.495409 4 1 0 -0.565272 -1.558288 0.854167 5 1 0 -2.278094 -1.688367 1.297129 6 1 0 -1.746569 -2.099554 -0.341225 7 6 0 -0.996115 1.057266 0.119155 8 6 0 0.428207 1.121778 0.627913 9 35 0 1.681192 -0.185524 -0.183154 10 1 0 0.860902 2.094242 0.395305 11 1 0 0.485078 0.963363 1.706348 12 1 0 -1.350222 2.010554 -0.268286 13 1 0 -3.392266 1.254873 -0.821148 14 1 0 -3.389460 -0.428017 -1.389684 15 1 0 -4.014058 -0.047327 0.218745 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1390596 1.0084906 0.9094046 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 259 primitive gaussians, 123 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 388.3982319165 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 7.46D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/402267/Gau-20261.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998076 0.060793 -0.006622 -0.010229 Ang= 7.11 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30207637. 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) = -2767.64441950 A.U. after 14 cycles NFock= 14 Conv=0.38D-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 -0.002572101 -0.000803642 0.004126145 2 6 -0.006333672 0.001764785 0.000396588 3 6 -0.006084227 -0.003129775 0.002145527 4 1 0.000170176 0.000376210 0.002908494 5 1 0.001468834 0.000813394 -0.000408093 6 1 0.000468870 -0.000301946 -0.000735415 7 6 0.008264982 0.004135448 0.002601779 8 6 0.000093112 -0.007523612 -0.013160790 9 35 0.001351344 0.002469616 0.001916353 10 1 0.000648637 -0.000030639 0.000920217 11 1 0.002109528 0.002076120 0.003063340 12 1 -0.000399583 0.000230398 -0.001040830 13 1 0.000072488 -0.000234577 -0.001660140 14 1 0.000415451 -0.000203495 -0.000590108 15 1 0.000326161 0.000361714 -0.000483069 ------------------------------------------------------------------- Cartesian Forces: Max 0.013160790 RMS 0.003298869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013264797 RMS 0.002883201 Search for a local minimum. Step number 3 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.34D-03 DEPred=-9.32D-04 R= 2.51D+00 TightC=F SS= 1.41D+00 RLast= 5.25D-01 DXNew= 5.0454D-01 1.5755D+00 Trust test= 2.51D+00 RLast= 5.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00267 0.01159 0.01551 Eigenvalues --- 0.03426 0.06482 0.06716 0.06880 0.07017 Eigenvalues --- 0.07126 0.07224 0.14834 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16104 Eigenvalues --- 0.16468 0.17593 0.22027 0.23554 0.25921 Eigenvalues --- 0.27387 0.28430 0.28983 0.34090 0.34713 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34912 0.36866 0.74396 RFO step: Lambda=-4.04355855D-03 EMin= 2.36805061D-03 Quartic linear search produced a step of -0.10788. Iteration 1 RMS(Cart)= 0.12158488 RMS(Int)= 0.01308780 Iteration 2 RMS(Cart)= 0.01837600 RMS(Int)= 0.00042519 Iteration 3 RMS(Cart)= 0.00030618 RMS(Int)= 0.00033830 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00033830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86343 -0.00133 0.00257 -0.00603 -0.00346 2.85997 R2 2.06651 0.00049 -0.00038 0.00161 0.00123 2.06774 R3 2.07466 0.00025 -0.00088 0.00144 0.00056 2.07522 R4 2.07545 0.00004 -0.00097 0.00110 0.00012 2.07558 R5 2.85566 -0.00229 0.00465 -0.01693 -0.01228 2.84338 R6 2.55610 -0.01326 -0.00289 -0.02548 -0.02836 2.52774 R7 2.05466 0.00293 -0.00112 0.01438 0.01326 2.06792 R8 2.07573 0.00016 -0.00082 0.00067 -0.00014 2.07559 R9 2.07292 0.00027 -0.00082 0.00158 0.00076 2.07368 R10 2.86073 -0.00787 0.00587 -0.04250 -0.03663 2.82410 R11 2.05647 0.00089 0.00012 0.00269 0.00281 2.05928 R12 3.74950 0.00339 -0.00709 0.02096 0.01387 3.76336 R13 2.05886 -0.00046 0.00013 -0.00165 -0.00152 2.05734 R14 2.06262 0.00025 -0.00021 0.00103 0.00082 2.06344 A1 1.94207 0.00232 -0.00259 0.02112 0.01850 1.96058 A2 1.92880 0.00018 -0.00088 0.00046 -0.00045 1.92834 A3 1.93709 0.00004 -0.00174 0.00111 -0.00064 1.93645 A4 1.89031 -0.00084 0.00144 -0.00449 -0.00309 1.88721 A5 1.89344 -0.00098 0.00114 -0.00582 -0.00469 1.88875 A6 1.86989 -0.00088 0.00285 -0.01392 -0.01109 1.85880 A7 1.98300 0.00557 0.00353 0.02966 0.03293 2.01593 A8 2.08446 0.00322 -0.00309 0.02868 0.02533 2.10978 A9 2.21537 -0.00878 -0.00042 -0.05736 -0.05801 2.15736 A10 1.97295 0.00016 -0.00132 -0.00312 -0.00446 1.96849 A11 1.90954 0.00175 -0.00087 0.01457 0.01370 1.92323 A12 1.92533 -0.00048 -0.00100 -0.00380 -0.00479 1.92054 A13 1.89380 -0.00026 0.00000 0.00640 0.00638 1.90018 A14 1.88268 0.00011 0.00153 -0.00025 0.00126 1.88394 A15 1.87680 -0.00140 0.00183 -0.01457 -0.01271 1.86409 A16 2.26929 -0.00612 -0.00190 -0.05480 -0.05688 2.21241 A17 2.04401 0.00239 -0.00136 0.02619 0.02465 2.06866 A18 1.96977 0.00375 0.00325 0.02906 0.03213 2.00191 A19 2.01385 -0.00089 -0.00152 -0.02179 -0.02323 1.99063 A20 1.91766 0.00119 -0.00303 0.01989 0.01664 1.93430 A21 1.95508 0.00376 -0.00222 0.02643 0.02392 1.97900 A22 1.82350 -0.00087 0.00051 0.00305 0.00371 1.82721 A23 1.84975 -0.00283 0.00690 -0.03819 -0.03127 1.81848 A24 1.89631 -0.00080 -0.00041 0.00910 0.00816 1.90448 D1 -3.13208 -0.00040 -0.00220 -0.03027 -0.03328 3.11783 D2 -0.01730 0.00009 0.00305 0.00548 0.00931 -0.00799 D3 -1.03127 0.00020 -0.00265 -0.02166 -0.02511 -1.05638 D4 2.08351 0.00069 0.00259 0.01409 0.01749 2.10100 D5 1.04071 -0.00075 -0.00078 -0.03801 -0.03958 1.00113 D6 -2.12769 -0.00026 0.00446 -0.00225 0.00301 -2.12468 D7 3.08243 0.00006 0.00980 0.02674 0.03606 3.11848 D8 -1.08829 0.00108 0.00833 0.04314 0.05101 -1.03728 D9 0.97294 0.00015 0.00945 0.03192 0.04087 1.01381 D10 -0.02995 -0.00072 0.00405 -0.01395 -0.00942 -0.03937 D11 2.08252 0.00030 0.00259 0.00245 0.00553 2.08805 D12 -2.13944 -0.00063 0.00370 -0.00877 -0.00460 -2.14404 D13 -3.13016 -0.00055 0.00239 -0.05171 -0.04891 3.10412 D14 -0.00594 0.00026 0.00644 -0.01557 -0.00871 -0.01465 D15 -0.01930 0.00029 0.00835 -0.00900 -0.00107 -0.02037 D16 3.10492 0.00110 0.01240 0.02713 0.03913 -3.13914 D17 0.95325 0.00121 0.02436 0.20229 0.22670 1.17995 D18 3.00859 0.00037 0.02193 0.20633 0.22800 -3.04660 D19 -1.16515 0.00267 0.01806 0.24905 0.26730 -0.89785 D20 -2.17156 0.00043 0.02041 0.16737 0.18784 -1.98372 D21 -0.11622 -0.00041 0.01798 0.17141 0.18914 0.07292 D22 1.99322 0.00188 0.01411 0.21412 0.22844 2.22167 Item Value Threshold Converged? Maximum Force 0.013265 0.000450 NO RMS Force 0.002883 0.000300 NO Maximum Displacement 0.563437 0.001800 NO RMS Displacement 0.131748 0.001200 NO Predicted change in Energy=-2.699228D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017979 -0.010690 0.045421 2 6 0 0.036308 0.004642 1.558665 3 6 0 1.401209 -0.037794 2.190510 4 1 0 1.363550 -0.001557 3.283557 5 1 0 1.933051 -0.948383 1.883342 6 1 0 2.002290 0.812630 1.844606 7 6 0 -1.103044 0.034911 2.258801 8 6 0 -1.239449 0.008239 3.746772 9 35 0 -0.557280 1.644623 4.653914 10 1 0 -2.286557 -0.052965 4.038456 11 1 0 -0.688628 -0.808381 4.217967 12 1 0 -2.047203 0.062363 1.715384 13 1 0 -0.999037 -0.002430 -0.358176 14 1 0 0.551319 0.862096 -0.354259 15 1 0 0.534996 -0.897778 -0.344626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513432 0.000000 3 C 2.552541 1.504653 0.000000 4 H 3.506589 2.176433 1.094295 0.000000 5 H 2.815088 2.147395 1.098354 1.783651 0.000000 6 H 2.802216 2.144689 1.097346 1.772419 1.762799 7 C 2.481496 1.337621 2.506238 2.671242 3.213364 8 C 3.909154 2.532861 3.065476 2.643911 3.801612 9 Br 4.930436 3.552809 3.568552 2.877043 4.538888 10 H 4.610532 3.398292 4.124893 3.727706 4.821968 11 H 4.306478 2.873749 3.011943 2.394895 3.513300 12 H 2.656895 2.090195 3.482430 3.754529 4.110017 13 H 1.094203 2.178594 3.501176 4.340972 3.810036 14 H 1.098158 2.158643 2.829834 3.826136 3.192785 15 H 1.098348 2.164617 2.813683 3.827979 2.630772 6 7 8 9 10 6 H 0.000000 7 C 3.227925 0.000000 8 C 3.843716 1.494448 0.000000 9 Br 3.890479 2.936937 1.991485 0.000000 10 H 4.894531 2.139065 1.088696 2.500198 0.000000 11 H 3.937202 2.172836 1.091924 2.494901 1.776585 12 H 4.120436 1.089722 2.186763 3.654911 2.338216 13 H 3.811107 2.619309 4.111996 5.294241 4.581554 14 H 2.634913 3.201442 4.555697 5.188751 5.309126 15 H 3.141844 3.214174 4.550721 5.713342 5.280746 11 12 13 14 15 11 H 0.000000 12 H 2.977725 0.000000 13 H 4.656931 2.324329 0.000000 14 H 5.023267 3.416915 1.775112 0.000000 15 H 4.724670 3.439952 1.776258 1.759977 0.000000 Stoichiometry C5H9Br Framework group C1[X(C5H9Br)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.216273 0.239847 -0.584469 2 6 0 -1.854854 0.020353 0.039100 3 6 0 -1.584350 -1.376245 0.529325 4 1 0 -0.580731 -1.490736 0.950186 5 1 0 -2.323354 -1.660679 1.290476 6 1 0 -1.688189 -2.091345 -0.296519 7 6 0 -0.980029 1.026200 0.149483 8 6 0 0.374174 0.968754 0.778934 9 35 0 1.684544 -0.153842 -0.215412 10 1 0 0.827618 1.957950 0.812695 11 1 0 0.366921 0.544145 1.784892 12 1 0 -1.263407 2.006637 -0.232531 13 1 0 -3.366543 1.276556 -0.900593 14 1 0 -3.345803 -0.407238 -1.462225 15 1 0 -4.017543 -0.024268 0.118793 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2346855 1.0011857 0.9266278 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 259 primitive gaussians, 123 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 389.9632737424 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 7.47D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/402267/Gau-20261.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999659 -0.025974 0.002774 -0.000628 Ang= -2.99 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30207793. 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) = -2767.64711111 A.U. after 12 cycles NFock= 12 Conv=0.96D-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 0.000602036 0.001107720 0.002906748 2 6 0.002924334 -0.003676530 -0.006233737 3 6 -0.000428491 -0.000244966 0.001425795 4 1 0.001276981 0.000422626 -0.002242301 5 1 0.000672279 0.000032240 0.000100774 6 1 0.000983173 0.000169285 0.000562807 7 6 -0.005959490 0.000518209 0.002529143 8 6 -0.001683171 -0.006725094 -0.003549736 9 35 0.000366138 0.004755843 0.002790986 10 1 0.000397676 0.000061561 0.001421493 11 1 0.000196789 0.001608959 0.000335880 12 1 0.000543098 0.001916771 -0.000170729 13 1 -0.000143583 0.000041818 0.000548643 14 1 0.000152367 0.000164473 -0.000574844 15 1 0.000099867 -0.000152914 0.000149077 ------------------------------------------------------------------- Cartesian Forces: Max 0.006725094 RMS 0.002235666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007032904 RMS 0.001529871 Search for a local minimum. Step number 4 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.69D-03 DEPred=-2.70D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 5.72D-01 DXNew= 8.4853D-01 1.7169D+00 Trust test= 9.97D-01 RLast= 5.72D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00237 0.00287 0.01191 0.01615 Eigenvalues --- 0.03387 0.05519 0.06716 0.06745 0.07020 Eigenvalues --- 0.07057 0.07240 0.11452 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16070 0.16247 Eigenvalues --- 0.16603 0.17020 0.22066 0.23729 0.25950 Eigenvalues --- 0.26998 0.28490 0.30351 0.34185 0.34734 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34836 0.35041 0.39982 0.78522 RFO step: Lambda=-1.28453036D-03 EMin= 2.25012098D-03 Quartic linear search produced a step of 0.19756. Iteration 1 RMS(Cart)= 0.08947855 RMS(Int)= 0.00548909 Iteration 2 RMS(Cart)= 0.00616571 RMS(Int)= 0.00013356 Iteration 3 RMS(Cart)= 0.00002842 RMS(Int)= 0.00013175 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85997 -0.00305 -0.00068 -0.01119 -0.01187 2.84810 R2 2.06774 -0.00007 0.00024 -0.00029 -0.00004 2.06770 R3 2.07522 0.00041 0.00011 0.00106 0.00117 2.07639 R4 2.07558 0.00012 0.00002 0.00005 0.00007 2.07565 R5 2.84338 0.00220 -0.00243 0.00700 0.00458 2.84796 R6 2.52774 0.00703 -0.00560 0.00482 -0.00079 2.52695 R7 2.06792 -0.00227 0.00262 -0.00382 -0.00120 2.06672 R8 2.07559 0.00027 -0.00003 0.00028 0.00025 2.07584 R9 2.07368 0.00049 0.00015 0.00145 0.00160 2.07529 R10 2.82410 0.00107 -0.00724 -0.00293 -0.01017 2.81393 R11 2.05928 -0.00034 0.00055 -0.00059 -0.00003 2.05924 R12 3.76336 0.00530 0.00274 0.02885 0.03159 3.79496 R13 2.05734 -0.00001 -0.00030 -0.00028 -0.00058 2.05676 R14 2.06344 -0.00096 0.00016 -0.00312 -0.00296 2.06048 A1 1.96058 -0.00092 0.00366 -0.00549 -0.00184 1.95873 A2 1.92834 0.00090 -0.00009 0.00651 0.00642 1.93476 A3 1.93645 -0.00026 -0.00013 -0.00297 -0.00311 1.93334 A4 1.88721 0.00005 -0.00061 0.00080 0.00018 1.88739 A5 1.88875 0.00040 -0.00093 0.00095 0.00001 1.88876 A6 1.85880 -0.00013 -0.00219 0.00049 -0.00170 1.85711 A7 2.01593 -0.00150 0.00651 0.00532 0.01149 2.02742 A8 2.10978 -0.00106 0.00500 0.00425 0.00892 2.11870 A9 2.15736 0.00257 -0.01146 -0.00883 -0.02061 2.13674 A10 1.96849 0.00133 -0.00088 0.00244 0.00153 1.97003 A11 1.92323 0.00045 0.00271 0.00772 0.01039 1.93363 A12 1.92054 0.00094 -0.00095 0.00486 0.00391 1.92445 A13 1.90018 -0.00068 0.00126 0.00009 0.00130 1.90148 A14 1.88394 -0.00139 0.00025 -0.01061 -0.01036 1.87358 A15 1.86409 -0.00081 -0.00251 -0.00532 -0.00785 1.85624 A16 2.21241 0.00144 -0.01124 -0.01828 -0.02961 2.18281 A17 2.06866 -0.00117 0.00487 0.00438 0.00916 2.07782 A18 2.00191 -0.00027 0.00635 0.01438 0.02064 2.02255 A19 1.99063 0.00070 -0.00459 -0.01168 -0.01620 1.97443 A20 1.93430 0.00141 0.00329 0.01641 0.01945 1.95375 A21 1.97900 0.00084 0.00473 0.00849 0.01294 1.99194 A22 1.82721 -0.00216 0.00073 -0.00852 -0.00768 1.81953 A23 1.81848 -0.00042 -0.00618 -0.01004 -0.01620 1.80228 A24 1.90448 -0.00076 0.00161 0.00296 0.00408 1.90855 D1 3.11783 0.00007 -0.00657 0.03433 0.02786 -3.13750 D2 -0.00799 -0.00028 0.00184 -0.01623 -0.01450 -0.02248 D3 -1.05638 0.00015 -0.00496 0.03619 0.03134 -1.02504 D4 2.10100 -0.00021 0.00345 -0.01437 -0.01101 2.08998 D5 1.00113 0.00038 -0.00782 0.03905 0.03133 1.03246 D6 -2.12468 0.00003 0.00059 -0.01151 -0.01102 -2.13570 D7 3.11848 -0.00041 0.00712 -0.08594 -0.07877 3.03971 D8 -1.03728 -0.00004 0.01008 -0.07854 -0.06839 -1.10567 D9 1.01381 -0.00019 0.00807 -0.07746 -0.06932 0.94448 D10 -0.03937 -0.00008 -0.00186 -0.03370 -0.03564 -0.07501 D11 2.08805 0.00029 0.00109 -0.02630 -0.02526 2.06279 D12 -2.14404 0.00014 -0.00091 -0.02523 -0.02619 -2.17024 D13 3.10412 0.00049 -0.00966 0.02581 0.01606 3.12018 D14 -0.01465 0.00027 -0.00172 -0.00140 -0.00316 -0.01781 D15 -0.02037 0.00014 -0.00021 -0.02912 -0.02929 -0.04967 D16 -3.13914 -0.00007 0.00773 -0.05633 -0.04852 3.09553 D17 1.17995 0.00171 0.04479 0.13073 0.17554 1.35549 D18 -3.04660 0.00040 0.04504 0.12362 0.16843 -2.87818 D19 -0.89785 0.00111 0.05281 0.14631 0.19929 -0.69856 D20 -1.98372 0.00191 0.03711 0.15695 0.19411 -1.78960 D21 0.07292 0.00060 0.03737 0.14984 0.18700 0.25992 D22 2.22167 0.00131 0.04513 0.17253 0.21787 2.43953 Item Value Threshold Converged? Maximum Force 0.007033 0.000450 NO RMS Force 0.001530 0.000300 NO Maximum Displacement 0.320008 0.001800 NO RMS Displacement 0.090587 0.001200 NO Predicted change in Energy=-1.026043D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016431 0.008597 0.039673 2 6 0 0.023712 -0.018434 1.546564 3 6 0 1.378557 -0.082688 2.203479 4 1 0 1.327398 0.002542 3.292611 5 1 0 1.894402 -1.016791 1.942659 6 1 0 2.016288 0.734445 1.840676 7 6 0 -1.111934 0.043522 2.249831 8 6 0 -1.201798 -0.002926 3.735458 9 35 0 -0.718658 1.739231 4.609727 10 1 0 -2.216543 -0.201023 4.075519 11 1 0 -0.519287 -0.714315 4.201273 12 1 0 -2.059207 0.131903 1.718492 13 1 0 -0.997500 0.059349 -0.368493 14 1 0 0.581150 0.871835 -0.338783 15 1 0 0.506494 -0.885721 -0.368353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507151 0.000000 3 C 2.558472 1.507074 0.000000 4 H 3.507176 2.179156 1.093659 0.000000 5 H 2.863486 2.157102 1.098486 1.784070 0.000000 6 H 2.787453 2.150276 1.098195 1.765890 1.758432 7 C 2.481779 1.337205 2.494118 2.653190 3.202605 8 C 3.891406 2.508660 3.001925 2.567680 3.718670 9 Br 4.941745 3.608804 3.675286 2.989520 4.640797 10 H 4.617160 3.383445 4.055032 3.635094 4.702600 11 H 4.257758 2.797602 2.827002 2.179403 3.319446 12 H 2.672435 2.095402 3.478431 3.736801 4.123199 13 H 1.094180 2.171719 3.504406 4.337287 3.855204 14 H 1.098779 2.158204 2.830206 3.807831 3.239832 15 H 1.098386 2.156889 2.831904 3.855588 2.698934 6 7 8 9 10 6 H 0.000000 7 C 3.229637 0.000000 8 C 3.806572 1.489067 0.000000 9 Br 4.019598 2.932440 2.008204 0.000000 10 H 4.877139 2.147813 1.088389 2.508710 0.000000 11 H 3.755058 2.175700 1.090357 2.495290 1.777628 12 H 4.121607 1.089705 2.195787 3.569288 2.385617 13 H 3.797249 2.620871 4.109505 5.261409 4.615528 14 H 2.613147 3.202117 4.532499 5.189376 5.335182 15 H 3.127975 3.215228 4.531981 5.759570 5.256590 11 12 13 14 15 11 H 0.000000 12 H 3.041650 0.000000 13 H 4.659399 2.342646 0.000000 14 H 4.933450 3.428026 1.775711 0.000000 15 H 4.686479 3.460246 1.776276 1.759389 0.000000 Stoichiometry C5H9Br Framework group C1[X(C5H9Br)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.196908 0.325685 -0.635215 2 6 0 -1.885629 0.034129 0.048193 3 6 0 -1.664481 -1.392517 0.480683 4 1 0 -0.659980 -1.565745 0.876992 5 1 0 -2.402770 -1.689229 1.238022 6 1 0 -1.802957 -2.073537 -0.369651 7 6 0 -0.965833 0.988221 0.226512 8 6 0 0.342430 0.797926 0.911756 9 35 0 1.708460 -0.121694 -0.237654 10 1 0 0.806861 1.747109 1.172424 11 1 0 0.293548 0.164238 1.797717 12 1 0 -1.165915 1.992413 -0.146346 13 1 0 -3.287983 1.376914 -0.924791 14 1 0 -3.312439 -0.289203 -1.538475 15 1 0 -4.041940 0.075654 0.020421 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2357306 0.9753585 0.9199559 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 259 primitive gaussians, 123 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 388.2369450840 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 7.49D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/402267/Gau-20261.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998984 -0.044718 0.003948 0.004067 Ang= -5.17 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30207712. 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) = -2767.64810213 A.U. after 12 cycles NFock= 12 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 0.000981504 -0.000376647 0.000415196 2 6 0.005571488 0.000861640 -0.002973088 3 6 0.001290523 -0.000453078 -0.000676899 4 1 0.001108335 -0.000082268 -0.002036586 5 1 0.000315006 -0.000333979 0.000254717 6 1 -0.000214739 0.000089192 -0.000054377 7 6 -0.006200235 -0.000293896 0.003821495 8 6 -0.001993145 -0.003898605 -0.000706537 9 35 -0.000517929 0.002945933 0.001407444 10 1 -0.000035856 0.000293671 0.000702013 11 1 -0.000689469 0.000604507 -0.000884906 12 1 0.000519552 0.000983982 0.000579567 13 1 -0.000141808 -0.000118610 0.000410196 14 1 -0.000063243 -0.000013876 0.000145775 15 1 0.000070015 -0.000207966 -0.000404010 ------------------------------------------------------------------- Cartesian Forces: Max 0.006200235 RMS 0.001750520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010190720 RMS 0.002098176 Search for a local minimum. Step number 5 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.91D-04 DEPred=-1.03D-03 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 1.4270D+00 1.4963D+00 Trust test= 9.66D-01 RLast= 4.99D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.00239 0.00424 0.01222 0.01618 Eigenvalues --- 0.03267 0.05119 0.06656 0.06741 0.06983 Eigenvalues --- 0.07019 0.07230 0.11072 0.15985 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16065 0.16323 Eigenvalues --- 0.16513 0.16778 0.22304 0.23606 0.25960 Eigenvalues --- 0.26977 0.28842 0.30192 0.34542 0.34735 Eigenvalues --- 0.34801 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34872 0.35089 0.39964 0.74212 RFO step: Lambda=-8.20785061D-04 EMin= 2.03779682D-03 Quartic linear search produced a step of 0.15721. Iteration 1 RMS(Cart)= 0.05408833 RMS(Int)= 0.00184977 Iteration 2 RMS(Cart)= 0.00208556 RMS(Int)= 0.00006588 Iteration 3 RMS(Cart)= 0.00000343 RMS(Int)= 0.00006584 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84810 -0.00058 -0.00187 -0.00672 -0.00858 2.83952 R2 2.06770 -0.00003 -0.00001 0.00027 0.00027 2.06797 R3 2.07639 -0.00009 0.00018 0.00028 0.00046 2.07685 R4 2.07565 0.00035 0.00001 0.00125 0.00126 2.07691 R5 2.84796 0.00119 0.00072 0.00375 0.00447 2.85243 R6 2.52695 0.01019 -0.00012 0.01368 0.01356 2.54051 R7 2.06672 -0.00209 -0.00019 -0.00496 -0.00515 2.06156 R8 2.07584 0.00038 0.00004 0.00146 0.00150 2.07734 R9 2.07529 -0.00005 0.00025 0.00055 0.00080 2.07609 R10 2.81393 0.00071 -0.00160 -0.00700 -0.00860 2.80533 R11 2.05924 -0.00065 0.00000 -0.00149 -0.00149 2.05775 R12 3.79496 0.00305 0.00497 0.03021 0.03518 3.83014 R13 2.05676 0.00020 -0.00009 0.00015 0.00006 2.05682 R14 2.06048 -0.00121 -0.00047 -0.00447 -0.00494 2.05554 A1 1.95873 -0.00072 -0.00029 -0.00251 -0.00280 1.95594 A2 1.93476 -0.00011 0.00101 0.00099 0.00200 1.93676 A3 1.93334 0.00059 -0.00049 0.00319 0.00270 1.93604 A4 1.88739 0.00030 0.00003 0.00066 0.00069 1.88808 A5 1.88876 0.00001 0.00000 -0.00130 -0.00130 1.88746 A6 1.85711 -0.00005 -0.00027 -0.00105 -0.00132 1.85578 A7 2.02742 -0.00426 0.00181 -0.00972 -0.00796 2.01946 A8 2.11870 -0.00287 0.00140 -0.00654 -0.00519 2.11351 A9 2.13674 0.00714 -0.00324 0.01658 0.01330 2.15004 A10 1.97003 0.00144 0.00024 0.00913 0.00932 1.97934 A11 1.93363 0.00024 0.00163 0.00854 0.01012 1.94375 A12 1.92445 -0.00067 0.00061 -0.00594 -0.00531 1.91914 A13 1.90148 -0.00070 0.00020 -0.00167 -0.00157 1.89991 A14 1.87358 -0.00047 -0.00163 -0.00729 -0.00890 1.86468 A15 1.85624 0.00006 -0.00123 -0.00402 -0.00524 1.85100 A16 2.18281 0.00591 -0.00465 0.01243 0.00777 2.19057 A17 2.07782 -0.00269 0.00144 -0.00753 -0.00610 2.07173 A18 2.02255 -0.00322 0.00324 -0.00490 -0.00166 2.02088 A19 1.97443 0.00035 -0.00255 -0.00668 -0.00919 1.96524 A20 1.95375 0.00057 0.00306 0.01210 0.01502 1.96877 A21 1.99194 -0.00040 0.00203 0.00646 0.00833 2.00027 A22 1.81953 -0.00139 -0.00121 -0.01382 -0.01497 1.80457 A23 1.80228 0.00086 -0.00255 -0.00482 -0.00734 1.79494 A24 1.90855 -0.00008 0.00064 0.00383 0.00419 1.91274 D1 -3.13750 -0.00020 0.00438 -0.02392 -0.01948 3.12620 D2 -0.02248 0.00021 -0.00228 -0.01012 -0.01247 -0.03495 D3 -1.02504 -0.00038 0.00493 -0.02411 -0.01912 -1.04415 D4 2.08998 0.00002 -0.00173 -0.01031 -0.01211 2.07788 D5 1.03246 -0.00014 0.00493 -0.02278 -0.01779 1.01467 D6 -2.13570 0.00027 -0.00173 -0.00898 -0.01078 -2.14648 D7 3.03971 -0.00011 -0.01238 -0.07639 -0.08879 2.95093 D8 -1.10567 0.00019 -0.01075 -0.06567 -0.07634 -1.18201 D9 0.94448 -0.00001 -0.01090 -0.06906 -0.07992 0.86457 D10 -0.07501 -0.00035 -0.00560 -0.08996 -0.09564 -0.17065 D11 2.06279 -0.00005 -0.00397 -0.07923 -0.08319 1.97960 D12 -2.17024 -0.00025 -0.00412 -0.08262 -0.08677 -2.25701 D13 3.12018 -0.00030 0.00253 -0.03144 -0.02897 3.09122 D14 -0.01781 -0.00023 -0.00050 -0.03252 -0.03305 -0.05086 D15 -0.04967 -0.00005 -0.00461 -0.01720 -0.02177 -0.07144 D16 3.09553 0.00001 -0.00763 -0.01828 -0.02586 3.06967 D17 1.35549 0.00138 0.02760 0.04557 0.07317 1.42867 D18 -2.87818 0.00024 0.02648 0.03172 0.05807 -2.82011 D19 -0.69856 0.00029 0.03133 0.05212 0.08355 -0.61500 D20 -1.78960 0.00132 0.03052 0.04661 0.07714 -1.71246 D21 0.25992 0.00018 0.02940 0.03276 0.06204 0.32196 D22 2.43953 0.00022 0.03425 0.05316 0.08753 2.52706 Item Value Threshold Converged? Maximum Force 0.010191 0.000450 NO RMS Force 0.002098 0.000300 NO Maximum Displacement 0.197168 0.001800 NO RMS Displacement 0.054422 0.001200 NO Predicted change in Energy=-4.826552D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016492 0.016140 0.047539 2 6 0 0.031300 -0.011582 1.549818 3 6 0 1.395807 -0.095778 2.189692 4 1 0 1.380654 0.075748 3.266949 5 1 0 1.872109 -1.066414 1.991141 6 1 0 2.060919 0.663435 1.755888 7 6 0 -1.109958 0.059123 2.256847 8 6 0 -1.214581 -0.020489 3.735531 9 35 0 -0.822995 1.750273 4.640552 10 1 0 -2.220595 -0.260072 4.074936 11 1 0 -0.501222 -0.694617 4.204420 12 1 0 -2.049730 0.185854 1.721583 13 1 0 -1.000942 0.061913 -0.352802 14 1 0 0.574896 0.881834 -0.335359 15 1 0 0.507349 -0.875841 -0.366401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502608 0.000000 3 C 2.550266 1.509440 0.000000 4 H 3.497012 2.185617 1.090932 0.000000 5 H 2.897038 2.167029 1.099282 1.781502 0.000000 6 H 2.741739 2.148829 1.098620 1.758249 1.755953 7 C 2.480278 1.344380 2.511447 2.687701 3.198462 8 C 3.888210 2.515878 3.034701 2.638954 3.696555 9 Br 4.980736 3.658769 3.786516 3.089804 4.713459 10 H 4.615276 3.392491 4.081604 3.706024 4.662898 11 H 4.248866 2.792315 2.831334 2.239145 3.266426 12 H 2.664676 2.097419 3.488576 3.764016 4.125731 13 H 1.094322 2.165846 3.497649 4.332989 3.875773 14 H 1.099023 2.155825 2.829400 3.778312 3.300156 15 H 1.099052 2.155334 2.816286 3.856088 2.730731 6 7 8 9 10 6 H 0.000000 7 C 3.266591 0.000000 8 C 3.887884 1.484518 0.000000 9 Br 4.221311 2.936731 2.026820 0.000000 10 H 4.956027 2.154262 1.088420 2.512906 0.000000 11 H 3.795284 2.175253 1.087744 2.504244 1.778156 12 H 4.138441 1.088916 2.189986 3.531666 2.401315 13 H 3.766085 2.611926 4.094741 5.274070 4.603921 14 H 2.574738 3.199237 4.537462 5.240990 5.345036 15 H 3.047468 3.220446 4.530179 5.808259 5.248459 11 12 13 14 15 11 H 0.000000 12 H 3.055746 0.000000 13 H 4.646539 2.327744 0.000000 14 H 4.924715 3.406473 1.776468 0.000000 15 H 4.684278 3.467784 1.776094 1.759246 0.000000 Stoichiometry C5H9Br Framework group C1[X(C5H9Br)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.202156 0.399880 -0.628949 2 6 0 -1.907843 0.035180 0.041559 3 6 0 -1.753827 -1.417558 0.421347 4 1 0 -0.740570 -1.680074 0.728801 5 1 0 -2.452195 -1.698323 1.222518 6 1 0 -2.002082 -2.057728 -0.436276 7 6 0 -0.953622 0.957324 0.257128 8 6 0 0.331269 0.720123 0.961815 9 35 0 1.737241 -0.108788 -0.239912 10 1 0 0.801696 1.640601 1.302518 11 1 0 0.271641 0.013887 1.786959 12 1 0 -1.114068 1.970892 -0.107117 13 1 0 -3.257009 1.467294 -0.863809 14 1 0 -3.333664 -0.163946 -1.563111 15 1 0 -4.060116 0.145287 0.009018 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2427252 0.9496776 0.8993792 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 259 primitive gaussians, 123 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 385.4712007729 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 7.50D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/402267/Gau-20261.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999607 -0.027561 0.002147 0.004662 Ang= -3.21 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30207279. 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) = -2767.64858309 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 0.000204376 0.000343417 -0.002175318 2 6 0.001355175 0.000070916 0.002862198 3 6 0.001365525 0.000169942 -0.001830183 4 1 -0.000809159 -0.000398985 0.000611988 5 1 -0.000618021 -0.000206351 0.000144939 6 1 -0.000552700 -0.000071987 -0.000350511 7 6 -0.000329424 -0.000837955 0.000192007 8 6 -0.000429230 0.001163908 0.001257508 9 35 -0.000559299 0.000164849 0.000066086 10 1 -0.000060967 -0.000019061 -0.000423163 11 1 0.000438521 -0.000316306 -0.000676236 12 1 0.000086681 0.000035804 0.000195905 13 1 0.000066546 -0.000029522 0.000007658 14 1 -0.000079293 -0.000059211 0.000072471 15 1 -0.000078731 -0.000009459 0.000044652 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862198 RMS 0.000782544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002053289 RMS 0.000591514 Search for a local minimum. Step number 6 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -4.81D-04 DEPred=-4.83D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 2.4000D+00 8.7184D-01 Trust test= 9.96D-01 RLast= 2.91D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.00239 0.00396 0.01221 0.01616 Eigenvalues --- 0.03819 0.05298 0.06596 0.06752 0.06932 Eigenvalues --- 0.07018 0.07251 0.11514 0.15712 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.16243 0.16367 Eigenvalues --- 0.16371 0.16687 0.22326 0.23636 0.25955 Eigenvalues --- 0.27287 0.28591 0.30776 0.33704 0.34732 Eigenvalues --- 0.34800 0.34813 0.34813 0.34813 0.34832 Eigenvalues --- 0.34867 0.35073 0.37148 0.69395 RFO step: Lambda=-2.40318176D-04 EMin= 2.01916364D-03 Quartic linear search produced a step of 0.09631. Iteration 1 RMS(Cart)= 0.04353739 RMS(Int)= 0.00124313 Iteration 2 RMS(Cart)= 0.00131937 RMS(Int)= 0.00001440 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00001438 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83952 0.00205 -0.00083 0.01066 0.00984 2.84935 R2 2.06797 -0.00007 0.00003 -0.00076 -0.00073 2.06723 R3 2.07685 -0.00011 0.00004 -0.00135 -0.00131 2.07555 R4 2.07691 -0.00004 0.00012 -0.00081 -0.00068 2.07622 R5 2.85243 -0.00113 0.00043 -0.00070 -0.00027 2.85216 R6 2.54051 0.00106 0.00131 0.00044 0.00174 2.54225 R7 2.06156 0.00055 -0.00050 0.00126 0.00076 2.06232 R8 2.07734 -0.00012 0.00014 -0.00122 -0.00108 2.07627 R9 2.07609 -0.00024 0.00008 -0.00159 -0.00151 2.07458 R10 2.80533 0.00021 -0.00083 0.00376 0.00294 2.80827 R11 2.05775 -0.00017 -0.00014 -0.00089 -0.00103 2.05672 R12 3.83014 0.00006 0.00339 -0.00674 -0.00335 3.82679 R13 2.05682 -0.00007 0.00001 0.00002 0.00002 2.05684 R14 2.05554 0.00020 -0.00048 -0.00042 -0.00089 2.05465 A1 1.95594 0.00003 -0.00027 -0.00356 -0.00383 1.95210 A2 1.93676 -0.00004 0.00019 -0.00156 -0.00137 1.93539 A3 1.93604 -0.00004 0.00026 -0.00059 -0.00034 1.93570 A4 1.88808 0.00001 0.00007 0.00154 0.00161 1.88969 A5 1.88746 -0.00003 -0.00013 0.00092 0.00079 1.88825 A6 1.85578 0.00007 -0.00013 0.00373 0.00360 1.85938 A7 2.01946 -0.00090 -0.00077 -0.00004 -0.00082 2.01864 A8 2.11351 -0.00051 -0.00050 -0.00184 -0.00235 2.11116 A9 2.15004 0.00142 0.00128 0.00202 0.00329 2.15333 A10 1.97934 -0.00085 0.00090 -0.01070 -0.00984 1.96950 A11 1.94375 -0.00047 0.00097 -0.00357 -0.00263 1.94112 A12 1.91914 -0.00041 -0.00051 -0.00237 -0.00289 1.91625 A13 1.89991 0.00031 -0.00015 0.00006 -0.00014 1.89977 A14 1.86468 0.00093 -0.00086 0.00913 0.00827 1.87294 A15 1.85100 0.00065 -0.00050 0.00931 0.00881 1.85981 A16 2.19057 0.00142 0.00075 -0.00317 -0.00244 2.18814 A17 2.07173 -0.00058 -0.00059 0.00102 0.00042 2.07214 A18 2.02088 -0.00084 -0.00016 0.00215 0.00198 2.02286 A19 1.96524 0.00057 -0.00088 -0.00646 -0.00736 1.95789 A20 1.96877 -0.00057 0.00145 -0.00310 -0.00168 1.96709 A21 2.00027 -0.00094 0.00080 -0.01032 -0.00955 1.99072 A22 1.80457 -0.00024 -0.00144 0.00522 0.00377 1.80834 A23 1.79494 0.00070 -0.00071 0.01247 0.01175 1.80668 A24 1.91274 0.00068 0.00040 0.00506 0.00543 1.91818 D1 3.12620 -0.00009 -0.00188 -0.00856 -0.01043 3.11578 D2 -0.03495 0.00006 -0.00120 -0.00041 -0.00163 -0.03658 D3 -1.04415 -0.00009 -0.00184 -0.01014 -0.01197 -1.05612 D4 2.07788 0.00006 -0.00117 -0.00199 -0.00317 2.07471 D5 1.01467 -0.00005 -0.00171 -0.00687 -0.00857 1.00610 D6 -2.14648 0.00010 -0.00104 0.00128 0.00023 -2.14625 D7 2.95093 0.00037 -0.00855 -0.01501 -0.02357 2.92736 D8 -1.18201 -0.00022 -0.00735 -0.02572 -0.03305 -1.21506 D9 0.86457 0.00004 -0.00770 -0.01789 -0.02559 0.83898 D10 -0.17065 0.00025 -0.00921 -0.02330 -0.03253 -0.20319 D11 1.97960 -0.00035 -0.00801 -0.03401 -0.04201 1.93758 D12 -2.25701 -0.00008 -0.00836 -0.02618 -0.03455 -2.29156 D13 3.09122 0.00045 -0.00279 0.00594 0.00315 3.09436 D14 -0.05086 0.00043 -0.00318 -0.00328 -0.00647 -0.05733 D15 -0.07144 0.00058 -0.00210 0.01469 0.01259 -0.05884 D16 3.06967 0.00055 -0.00249 0.00546 0.00298 3.07265 D17 1.42867 0.00066 0.00705 0.06647 0.07352 1.50219 D18 -2.82011 0.00036 0.00559 0.06666 0.07224 -2.74786 D19 -0.61500 0.00000 0.00805 0.06215 0.07020 -0.54480 D20 -1.71246 0.00069 0.00743 0.07546 0.08290 -1.62956 D21 0.32196 0.00038 0.00597 0.07565 0.08162 0.40357 D22 2.52706 0.00002 0.00843 0.07114 0.07957 2.60663 Item Value Threshold Converged? Maximum Force 0.002053 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.207504 0.001800 NO RMS Displacement 0.043526 0.001200 NO Predicted change in Energy=-1.291150D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016553 0.027582 0.045746 2 6 0 0.036298 -0.008421 1.553000 3 6 0 1.401954 -0.117424 2.186309 4 1 0 1.387163 0.073294 3.260747 5 1 0 1.845408 -1.106632 2.007463 6 1 0 2.081340 0.616517 1.733567 7 6 0 -1.104496 0.066628 2.262081 8 6 0 -1.204269 -0.016607 3.742462 9 35 0 -0.932801 1.783542 4.629361 10 1 0 -2.192756 -0.322163 4.080416 11 1 0 -0.445205 -0.643978 4.203318 12 1 0 -2.042993 0.208727 1.729563 13 1 0 -1.003109 0.080845 -0.346862 14 1 0 0.576904 0.893099 -0.332699 15 1 0 0.499515 -0.865481 -0.374140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507813 0.000000 3 C 2.553893 1.509297 0.000000 4 H 3.495267 2.178970 1.091334 0.000000 5 H 2.911956 2.164597 1.098713 1.781274 0.000000 6 H 2.731104 2.146007 1.097820 1.763306 1.760660 7 C 2.484032 1.345303 2.514340 2.684351 3.184855 8 C 3.893336 2.516509 3.037133 2.637357 3.674086 9 Br 4.999419 3.689754 3.877274 3.190656 4.790188 10 H 4.613234 3.384516 4.068353 3.693787 4.606440 11 H 4.236699 2.767664 2.785244 2.181855 3.206670 12 H 2.666418 2.098042 3.490366 3.758834 4.114251 13 H 1.093933 2.167444 3.498656 4.327620 3.881623 14 H 1.098331 2.158900 2.836770 3.773785 3.329322 15 H 1.098690 2.159396 2.816005 3.857670 2.746200 6 7 8 9 10 6 H 0.000000 7 C 3.275859 0.000000 8 C 3.902785 1.486072 0.000000 9 Br 4.339656 2.929383 2.025049 0.000000 10 H 4.965553 2.154486 1.088431 2.514521 0.000000 11 H 3.751259 2.169798 1.087272 2.512392 1.781180 12 H 4.144446 1.088368 2.192258 3.481579 2.414701 13 H 3.758851 2.610951 4.095428 5.259935 4.602007 14 H 2.570852 3.200475 4.539502 5.262522 5.350089 15 H 3.023395 3.223561 4.535403 5.839852 5.233220 11 12 13 14 15 11 H 0.000000 12 H 3.065860 0.000000 13 H 4.641203 2.325780 0.000000 14 H 4.897219 3.403696 1.776625 0.000000 15 H 4.679175 3.470424 1.775995 1.760770 0.000000 Stoichiometry C5H9Br Framework group C1[X(C5H9Br)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.196502 0.490761 -0.623387 2 6 0 -1.920947 0.036107 0.039749 3 6 0 -1.829109 -1.440878 0.336498 4 1 0 -0.821705 -1.755345 0.614448 5 1 0 -2.524548 -1.729721 1.136562 6 1 0 -2.117737 -2.017250 -0.552152 7 6 0 -0.939421 0.910767 0.325085 8 6 0 0.329168 0.581753 1.025686 9 35 0 1.755588 -0.083953 -0.248278 10 1 0 0.788575 1.450748 1.493100 11 1 0 0.239365 -0.224040 1.750111 12 1 0 -1.058423 1.948546 0.019472 13 1 0 -3.207686 1.572508 -0.785833 14 1 0 -3.331258 -0.004660 -1.594330 15 1 0 -4.071277 0.226492 -0.013428 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2602907 0.9320098 0.8888951 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 259 primitive gaussians, 123 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 384.1878437835 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 7.51D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/402267/Gau-20261.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999088 -0.042433 0.001891 0.004343 Ang= -4.89 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30207086. 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) = -2767.64869580 A.U. after 11 cycles NFock= 11 Conv=0.70D-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 -0.000217440 0.000135667 0.001050546 2 6 -0.000024966 -0.000544175 0.000264931 3 6 -0.000597123 0.000524758 -0.001286378 4 1 0.000274082 -0.000123157 0.000317179 5 1 0.000083982 -0.000120403 -0.000014753 6 1 0.000167412 -0.000244928 0.000050030 7 6 0.000960428 -0.000322772 0.000701207 8 6 -0.000209781 0.000853991 -0.001527820 9 35 -0.000324801 -0.000231723 0.000275756 10 1 -0.000025197 0.000121088 0.000032615 11 1 0.000006434 -0.000058826 0.000517375 12 1 -0.000253186 -0.000118812 0.000119460 13 1 -0.000053009 0.000039353 -0.000293987 14 1 0.000135588 0.000123474 -0.000178287 15 1 0.000077576 -0.000033536 -0.000027874 ------------------------------------------------------------------- Cartesian Forces: Max 0.001527820 RMS 0.000460226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001964945 RMS 0.000496585 Search for a local minimum. Step number 7 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.13D-04 DEPred=-1.29D-04 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 2.4000D+00 6.2261D-01 Trust test= 8.73D-01 RLast= 2.08D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00173 0.00239 0.00423 0.01268 0.01618 Eigenvalues --- 0.03729 0.05444 0.06524 0.06790 0.06943 Eigenvalues --- 0.07018 0.07257 0.11732 0.15882 0.15999 Eigenvalues --- 0.16000 0.16018 0.16142 0.16153 0.16362 Eigenvalues --- 0.16586 0.16936 0.22425 0.23949 0.25469 Eigenvalues --- 0.26471 0.28239 0.29670 0.33137 0.34742 Eigenvalues --- 0.34803 0.34813 0.34813 0.34817 0.34848 Eigenvalues --- 0.34938 0.35140 0.37055 0.69720 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.96058785D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10420 -0.10420 Iteration 1 RMS(Cart)= 0.02478252 RMS(Int)= 0.00032876 Iteration 2 RMS(Cart)= 0.00034245 RMS(Int)= 0.00000527 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84935 -0.00054 0.00102 -0.00101 0.00001 2.84937 R2 2.06723 0.00015 -0.00008 0.00045 0.00038 2.06761 R3 2.07555 0.00024 -0.00014 0.00068 0.00055 2.07609 R4 2.07622 0.00006 -0.00007 0.00019 0.00012 2.07634 R5 2.85216 -0.00046 -0.00003 -0.00235 -0.00238 2.84978 R6 2.54225 -0.00005 0.00018 0.00060 0.00078 2.54303 R7 2.06232 0.00029 0.00008 0.00137 0.00145 2.06377 R8 2.07627 0.00014 -0.00011 0.00038 0.00027 2.07653 R9 2.07458 -0.00008 -0.00016 -0.00042 -0.00058 2.07400 R10 2.80827 -0.00070 0.00031 -0.00496 -0.00465 2.80362 R11 2.05672 0.00014 -0.00011 0.00027 0.00016 2.05688 R12 3.82679 -0.00014 -0.00035 0.00296 0.00261 3.82940 R13 2.05684 0.00001 0.00000 -0.00011 -0.00010 2.05673 R14 2.05465 0.00026 -0.00009 0.00034 0.00025 2.05489 A1 1.95210 0.00038 -0.00040 0.00301 0.00261 1.95471 A2 1.93539 0.00005 -0.00014 0.00034 0.00020 1.93559 A3 1.93570 -0.00009 -0.00004 -0.00112 -0.00115 1.93455 A4 1.88969 -0.00018 0.00017 -0.00068 -0.00051 1.88918 A5 1.88825 -0.00010 0.00008 -0.00052 -0.00044 1.88782 A6 1.85938 -0.00009 0.00038 -0.00126 -0.00088 1.85850 A7 2.01864 -0.00098 -0.00009 -0.00367 -0.00376 2.01488 A8 2.11116 -0.00069 -0.00025 -0.00285 -0.00311 2.10805 A9 2.15333 0.00167 0.00034 0.00646 0.00679 2.16012 A10 1.96950 0.00041 -0.00103 0.00086 -0.00017 1.96933 A11 1.94112 -0.00015 -0.00027 -0.00075 -0.00103 1.94010 A12 1.91625 0.00029 -0.00030 0.00143 0.00112 1.91738 A13 1.89977 -0.00022 -0.00001 -0.00206 -0.00208 1.89768 A14 1.87294 -0.00017 0.00086 0.00139 0.00225 1.87519 A15 1.85981 -0.00020 0.00092 -0.00089 0.00002 1.85983 A16 2.18814 0.00196 -0.00025 0.00717 0.00691 2.19505 A17 2.07214 -0.00075 0.00004 -0.00277 -0.00273 2.06941 A18 2.02286 -0.00122 0.00021 -0.00442 -0.00421 2.01865 A19 1.95789 0.00099 -0.00077 0.00170 0.00092 1.95881 A20 1.96709 -0.00040 -0.00017 -0.00125 -0.00143 1.96566 A21 1.99072 0.00056 -0.00099 0.00471 0.00371 1.99443 A22 1.80834 -0.00060 0.00039 -0.00546 -0.00507 1.80327 A23 1.80668 -0.00044 0.00122 -0.00121 0.00001 1.80669 A24 1.91818 -0.00021 0.00057 0.00060 0.00116 1.91934 D1 3.11578 0.00002 -0.00109 0.00292 0.00182 3.11760 D2 -0.03658 -0.00001 -0.00017 -0.00397 -0.00412 -0.04070 D3 -1.05612 0.00009 -0.00125 0.00436 0.00310 -1.05302 D4 2.07471 0.00006 -0.00033 -0.00253 -0.00284 2.07186 D5 1.00610 -0.00005 -0.00089 0.00230 0.00139 1.00750 D6 -2.14625 -0.00008 0.00002 -0.00459 -0.00455 -2.15080 D7 2.92736 0.00009 -0.00246 -0.03374 -0.03621 2.89115 D8 -1.21506 -0.00001 -0.00344 -0.03637 -0.03982 -1.25488 D9 0.83898 -0.00016 -0.00267 -0.03704 -0.03972 0.79927 D10 -0.20319 0.00013 -0.00339 -0.02661 -0.02999 -0.23318 D11 1.93758 0.00004 -0.00438 -0.02924 -0.03361 1.90398 D12 -2.29156 -0.00012 -0.00360 -0.02991 -0.03350 -2.32506 D13 3.09436 0.00027 0.00033 0.00899 0.00932 3.10369 D14 -0.05733 0.00031 -0.00067 0.00672 0.00606 -0.05127 D15 -0.05884 0.00023 0.00131 0.00149 0.00279 -0.05605 D16 3.07265 0.00027 0.00031 -0.00078 -0.00047 3.07218 D17 1.50219 0.00044 0.00766 0.02293 0.03060 1.53278 D18 -2.74786 0.00008 0.00753 0.01630 0.02383 -2.72403 D19 -0.54480 -0.00008 0.00731 0.02004 0.02736 -0.51745 D20 -1.62956 0.00040 0.00864 0.02514 0.03377 -1.59579 D21 0.40357 0.00004 0.00850 0.01850 0.02701 0.43058 D22 2.60663 -0.00012 0.00829 0.02225 0.03054 2.63717 Item Value Threshold Converged? Maximum Force 0.001965 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.111998 0.001800 NO RMS Displacement 0.024774 0.001200 NO Predicted change in Energy=-4.119303D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015535 0.035574 0.049838 2 6 0 0.041336 -0.012347 1.556674 3 6 0 1.410688 -0.126946 2.177901 4 1 0 1.410086 0.090509 3.248135 5 1 0 1.834575 -1.128633 2.021618 6 1 0 2.098008 0.581858 1.698608 7 6 0 -1.098524 0.064821 2.267807 8 6 0 -1.206025 -0.016472 3.745283 9 35 0 -0.992068 1.793864 4.630344 10 1 0 -2.190274 -0.342578 4.076147 11 1 0 -0.436056 -0.622478 4.216824 12 1 0 -2.035912 0.211381 1.734373 13 1 0 -1.004756 0.094341 -0.340903 14 1 0 0.577568 0.902185 -0.324423 15 1 0 0.495325 -0.855550 -0.377894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507819 0.000000 3 C 2.549808 1.508038 0.000000 4 H 3.489541 2.178323 1.092102 0.000000 5 H 2.924415 2.162862 1.098855 1.780686 0.000000 6 H 2.711746 2.145489 1.097513 1.765133 1.760544 7 C 2.482210 1.345714 2.518134 2.693478 3.176164 8 C 3.892459 2.519114 3.052224 2.665077 3.667857 9 Br 5.008781 3.711842 3.934110 3.253040 4.830772 10 H 4.606491 3.381846 4.076366 3.719645 4.586762 11 H 4.242728 2.770661 2.795214 2.203395 3.198576 12 H 2.660264 2.096806 3.491451 3.765765 4.105950 13 H 1.094132 2.169445 3.496814 4.325814 3.890883 14 H 1.098621 2.159268 2.831047 3.757003 3.347865 15 H 1.098752 2.158623 2.810844 3.857447 2.761490 6 7 8 9 10 6 H 0.000000 7 C 3.287725 0.000000 8 C 3.932367 1.483611 0.000000 9 Br 4.428612 2.929591 2.026432 0.000000 10 H 4.989653 2.151276 1.088376 2.511417 0.000000 11 H 3.770056 2.170233 1.087403 2.513734 1.781970 12 H 4.150642 1.088452 2.187325 3.461287 2.411348 13 H 3.744920 2.610561 4.092641 5.253745 4.594201 14 H 2.550883 3.198455 4.537361 5.273383 5.345596 15 H 2.991087 3.222913 4.538638 5.857831 5.226286 11 12 13 14 15 11 H 0.000000 12 H 3.068782 0.000000 13 H 4.648669 2.320292 0.000000 14 H 4.896423 3.397960 1.776691 0.000000 15 H 4.693957 3.465137 1.775923 1.760471 0.000000 Stoichiometry C5H9Br Framework group C1[X(C5H9Br)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.190143 0.539184 -0.616770 2 6 0 -1.931056 0.036704 0.043331 3 6 0 -1.878065 -1.449997 0.290497 4 1 0 -0.873619 -1.803850 0.532492 5 1 0 -2.559858 -1.741832 1.101344 6 1 0 -2.209575 -1.989046 -0.606199 7 6 0 -0.933621 0.883330 0.358444 8 6 0 0.328428 0.518279 1.047698 9 35 0 1.767497 -0.073597 -0.250451 10 1 0 0.785040 1.362925 1.560184 11 1 0 0.238172 -0.324664 1.728687 12 1 0 -1.034062 1.931546 0.082978 13 1 0 -3.179050 1.625464 -0.747141 14 1 0 -3.327182 0.075787 -1.603406 15 1 0 -4.075527 0.274569 -0.022355 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2675981 0.9215955 0.8810367 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 259 primitive gaussians, 123 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 383.2912017120 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 7.51D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/402267/Gau-20261.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 -0.020491 0.000908 0.002787 Ang= -2.37 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30206989. 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) = -2767.64874411 A.U. after 11 cycles NFock= 11 Conv=0.44D-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 -0.000195812 -0.000315932 0.000553215 2 6 -0.000947190 0.000603160 -0.000299986 3 6 -0.000407669 0.000072340 -0.000062635 4 1 0.000159361 -0.000178410 0.000139715 5 1 0.000181222 -0.000067617 -0.000010801 6 1 0.000142367 -0.000139079 0.000166449 7 6 0.000998594 -0.000017922 -0.000340444 8 6 0.000098899 0.000638025 -0.000277026 9 35 -0.000123626 -0.000278116 -0.000019821 10 1 0.000052391 -0.000139292 0.000107617 11 1 0.000083173 -0.000028868 0.000291359 12 1 -0.000168933 -0.000134781 -0.000028399 13 1 0.000024062 -0.000009197 -0.000083025 14 1 0.000030838 0.000027754 0.000025384 15 1 0.000072322 -0.000032066 -0.000161603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000998594 RMS 0.000300678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000926998 RMS 0.000204005 Search for a local minimum. Step number 8 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -4.83D-05 DEPred=-4.12D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 2.4000D+00 3.4360D-01 Trust test= 1.17D+00 RLast= 1.15D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00143 0.00244 0.00395 0.01316 0.01705 Eigenvalues --- 0.03371 0.05423 0.06412 0.06782 0.06971 Eigenvalues --- 0.07014 0.07204 0.11721 0.15952 0.15999 Eigenvalues --- 0.16007 0.16037 0.16145 0.16311 0.16393 Eigenvalues --- 0.16597 0.18037 0.22467 0.23401 0.26077 Eigenvalues --- 0.27265 0.28625 0.30302 0.32484 0.34747 Eigenvalues --- 0.34800 0.34813 0.34814 0.34834 0.34897 Eigenvalues --- 0.34925 0.34990 0.36781 0.71773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-6.39507029D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94386 0.26034 -0.20420 Iteration 1 RMS(Cart)= 0.01732796 RMS(Int)= 0.00019857 Iteration 2 RMS(Cart)= 0.00020900 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84937 -0.00034 0.00201 -0.00230 -0.00030 2.84907 R2 2.06761 0.00000 -0.00017 0.00014 -0.00003 2.06758 R3 2.07609 0.00004 -0.00030 0.00033 0.00003 2.07612 R4 2.07634 0.00011 -0.00015 0.00036 0.00021 2.07655 R5 2.84978 0.00019 0.00008 0.00055 0.00063 2.85040 R6 2.54303 -0.00093 0.00031 -0.00095 -0.00063 2.54240 R7 2.06377 0.00010 0.00007 0.00046 0.00054 2.06431 R8 2.07653 0.00013 -0.00023 0.00046 0.00023 2.07677 R9 2.07400 -0.00007 -0.00028 -0.00032 -0.00060 2.07340 R10 2.80362 0.00008 0.00086 -0.00162 -0.00076 2.80286 R11 2.05688 0.00014 -0.00022 0.00042 0.00020 2.05708 R12 3.82940 -0.00028 -0.00083 -0.00074 -0.00157 3.82783 R13 2.05673 0.00003 0.00001 0.00011 0.00012 2.05686 R14 2.05489 0.00020 -0.00020 0.00036 0.00017 2.05506 A1 1.95471 0.00013 -0.00093 0.00140 0.00047 1.95519 A2 1.93559 -0.00014 -0.00029 -0.00100 -0.00129 1.93430 A3 1.93455 0.00019 0.00000 0.00085 0.00085 1.93540 A4 1.88918 -0.00002 0.00036 -0.00045 -0.00009 1.88909 A5 1.88782 -0.00009 0.00019 -0.00007 0.00012 1.88793 A6 1.85850 -0.00007 0.00078 -0.00086 -0.00008 1.85842 A7 2.01488 0.00019 0.00004 -0.00027 -0.00024 2.01464 A8 2.10805 0.00023 -0.00031 0.00013 -0.00019 2.10787 A9 2.16012 -0.00041 0.00029 0.00023 0.00051 2.16064 A10 1.96933 0.00019 -0.00200 0.00192 -0.00009 1.96924 A11 1.94010 0.00004 -0.00048 0.00024 -0.00024 1.93985 A12 1.91738 0.00032 -0.00065 0.00261 0.00196 1.91933 A13 1.89768 -0.00021 0.00009 -0.00210 -0.00203 1.89566 A14 1.87519 -0.00016 0.00156 -0.00087 0.00069 1.87588 A15 1.85983 -0.00022 0.00180 -0.00210 -0.00030 1.85954 A16 2.19505 0.00001 -0.00089 0.00084 -0.00005 2.19500 A17 2.06941 0.00006 0.00024 0.00015 0.00038 2.06980 A18 2.01865 -0.00006 0.00064 -0.00097 -0.00034 2.01832 A19 1.95881 0.00030 -0.00155 0.00006 -0.00150 1.95731 A20 1.96566 -0.00001 -0.00026 0.00048 0.00022 1.96588 A21 1.99443 0.00022 -0.00216 0.00322 0.00106 1.99549 A22 1.80327 -0.00017 0.00105 -0.00155 -0.00050 1.80277 A23 1.80669 -0.00019 0.00240 -0.00148 0.00092 1.80760 A24 1.91934 -0.00020 0.00104 -0.00138 -0.00033 1.91901 D1 3.11760 -0.00004 -0.00223 -0.00850 -0.01073 3.10687 D2 -0.04070 0.00010 -0.00010 -0.00295 -0.00306 -0.04376 D3 -1.05302 -0.00008 -0.00262 -0.00881 -0.01142 -1.06445 D4 2.07186 0.00006 -0.00049 -0.00326 -0.00375 2.06811 D5 1.00750 -0.00014 -0.00183 -0.00997 -0.01180 0.99570 D6 -2.15080 0.00000 0.00030 -0.00443 -0.00413 -2.15493 D7 2.89115 0.00023 -0.00278 0.01069 0.00790 2.89906 D8 -1.25488 0.00013 -0.00451 0.00952 0.00502 -1.24986 D9 0.79927 0.00009 -0.00300 0.00872 0.00573 0.80499 D10 -0.23318 0.00008 -0.00496 0.00495 -0.00001 -0.23319 D11 1.90398 -0.00002 -0.00669 0.00379 -0.00290 1.90107 D12 -2.32506 -0.00007 -0.00518 0.00299 -0.00219 -2.32726 D13 3.10369 0.00008 0.00012 -0.00128 -0.00116 3.10253 D14 -0.05127 0.00017 -0.00166 0.00060 -0.00106 -0.05233 D15 -0.05605 0.00025 0.00242 0.00474 0.00716 -0.04889 D16 3.07218 0.00033 0.00063 0.00662 0.00726 3.07944 D17 1.53278 0.00020 0.01330 0.01688 0.03018 1.56296 D18 -2.72403 0.00018 0.01341 0.01528 0.02870 -2.69534 D19 -0.51745 0.00008 0.01280 0.01653 0.02933 -0.48812 D20 -1.59579 0.00012 0.01503 0.01504 0.03007 -1.56571 D21 0.43058 0.00010 0.01515 0.01344 0.02859 0.45917 D22 2.63717 0.00000 0.01453 0.01469 0.02922 2.66639 Item Value Threshold Converged? Maximum Force 0.000927 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.086248 0.001800 NO RMS Displacement 0.017320 0.001200 NO Predicted change in Energy=-1.849514D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014564 0.038580 0.050279 2 6 0 0.042590 -0.009115 1.556926 3 6 0 1.412341 -0.136556 2.175568 4 1 0 1.414459 0.073597 3.247547 5 1 0 1.828346 -1.140870 2.014189 6 1 0 2.105353 0.568773 1.700084 7 6 0 -1.095881 0.070273 2.269406 8 6 0 -1.201589 -0.011912 3.746559 9 35 0 -1.037709 1.805394 4.626110 10 1 0 -2.177063 -0.363199 4.077852 11 1 0 -0.416235 -0.596326 4.220177 12 1 0 -2.033900 0.219476 1.737597 13 1 0 -1.006159 0.096059 -0.339479 14 1 0 0.574719 0.906614 -0.323545 15 1 0 0.495667 -0.851261 -0.378936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507663 0.000000 3 C 2.549766 1.508369 0.000000 4 H 3.490481 2.178776 1.092386 0.000000 5 H 2.921960 2.163073 1.098977 1.779721 0.000000 6 H 2.715577 2.146961 1.097197 1.765553 1.760191 7 C 2.481657 1.345379 2.518484 2.694175 3.175391 8 C 3.891538 2.518428 3.052242 2.664588 3.668264 9 Br 5.016686 3.725503 3.972288 3.303435 4.869997 10 H 4.602825 3.377469 4.068645 3.712037 4.572393 11 H 4.239899 2.765545 2.781277 2.178588 3.193908 12 H 2.660070 2.096832 3.492156 3.767281 4.104142 13 H 1.094117 2.169629 3.496958 4.327430 3.886408 14 H 1.098636 2.158216 2.834675 3.761885 3.350936 15 H 1.098865 2.159179 2.806526 3.853690 2.754443 6 7 8 9 10 6 H 0.000000 7 C 3.289458 0.000000 8 C 3.932063 1.483209 0.000000 9 Br 4.468747 2.927129 2.025603 0.000000 10 H 4.986125 2.151122 1.088442 2.510280 0.000000 11 H 3.750564 2.170664 1.087491 2.513816 1.781887 12 H 4.154134 1.088559 2.186826 3.442534 2.415947 13 H 3.750305 2.610555 4.092134 5.251657 4.592902 14 H 2.559698 3.195898 4.534832 5.282690 5.343877 15 H 2.988296 3.224278 4.539262 5.870226 5.219641 11 12 13 14 15 11 H 0.000000 12 H 3.073366 0.000000 13 H 4.649502 2.320718 0.000000 14 H 4.887354 3.394902 1.776634 0.000000 15 H 4.695572 3.467694 1.776078 1.760524 0.000000 Stoichiometry C5H9Br Framework group C1[X(C5H9Br)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.187223 0.581270 -0.602611 2 6 0 -1.936871 0.037429 0.040744 3 6 0 -1.910036 -1.457055 0.243162 4 1 0 -0.913015 -1.834680 0.481190 5 1 0 -2.600384 -1.761340 1.042274 6 1 0 -2.245542 -1.964922 -0.669717 7 6 0 -0.928640 0.857831 0.387812 8 6 0 0.325798 0.450680 1.066429 9 35 0 1.775794 -0.061195 -0.252118 10 1 0 0.778088 1.262511 1.633060 11 1 0 0.229312 -0.431642 1.694787 12 1 0 -1.013077 1.916646 0.149606 13 1 0 -3.162328 1.671538 -0.690853 14 1 0 -3.325478 0.158110 -1.607012 15 1 0 -4.078514 0.304691 -0.022432 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2864809 0.9146536 0.8760014 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 259 primitive gaussians, 123 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 382.8168686277 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 7.51D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/402267/Gau-20261.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999772 -0.021277 0.000748 0.001800 Ang= -2.45 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30206961. 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) = -2767.64878015 A.U. after 10 cycles NFock= 10 Conv=0.94D-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 -0.000013502 -0.000105615 0.000408625 2 6 -0.000566449 -0.000115765 -0.000411262 3 6 -0.000549175 0.000050399 0.000210687 4 1 0.000244013 -0.000079122 -0.000039972 5 1 0.000078979 -0.000008812 -0.000104935 6 1 0.000171004 0.000056006 0.000069727 7 6 0.000736883 0.000032671 -0.000082350 8 6 -0.000017004 0.000506998 -0.000108989 9 35 -0.000110713 -0.000147501 0.000042585 10 1 0.000042388 -0.000117594 0.000089009 11 1 0.000001323 -0.000032891 0.000097079 12 1 -0.000098479 -0.000094576 0.000002882 13 1 0.000012022 0.000022748 -0.000041372 14 1 0.000052382 0.000013542 -0.000072046 15 1 0.000016327 0.000019513 -0.000059668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736883 RMS 0.000214761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000432379 RMS 0.000134009 Search for a local minimum. Step number 9 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -3.60D-05 DEPred=-1.85D-05 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 7.65D-02 DXNew= 2.4000D+00 2.2958D-01 Trust test= 1.95D+00 RLast= 7.65D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00113 0.00255 0.00276 0.01442 0.01688 Eigenvalues --- 0.03026 0.05361 0.06616 0.06779 0.06970 Eigenvalues --- 0.07002 0.07187 0.11591 0.15911 0.15990 Eigenvalues --- 0.16001 0.16137 0.16221 0.16377 0.16498 Eigenvalues --- 0.16850 0.17368 0.22235 0.22972 0.26191 Eigenvalues --- 0.27082 0.28739 0.30267 0.32112 0.34729 Eigenvalues --- 0.34799 0.34811 0.34818 0.34840 0.34860 Eigenvalues --- 0.34929 0.35096 0.36799 0.70723 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.06429827D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.84317 -0.74034 0.02858 -0.13142 Iteration 1 RMS(Cart)= 0.03018054 RMS(Int)= 0.00059740 Iteration 2 RMS(Cart)= 0.00062079 RMS(Int)= 0.00000429 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84907 -0.00024 0.00104 -0.00126 -0.00022 2.84885 R2 2.06758 0.00000 -0.00008 0.00002 -0.00006 2.06752 R3 2.07612 0.00007 -0.00009 0.00029 0.00020 2.07632 R4 2.07655 0.00001 0.00010 -0.00005 0.00006 2.07661 R5 2.85040 0.00001 0.00025 0.00008 0.00033 2.85073 R6 2.54240 -0.00043 -0.00022 -0.00074 -0.00096 2.54143 R7 2.06431 -0.00005 0.00070 -0.00018 0.00052 2.06483 R8 2.07677 0.00006 0.00008 0.00017 0.00025 2.07701 R9 2.07340 0.00011 -0.00076 0.00039 -0.00037 2.07303 R10 2.80286 0.00011 -0.00073 -0.00045 -0.00118 2.80168 R11 2.05708 0.00007 0.00005 0.00023 0.00028 2.05736 R12 3.82783 -0.00013 -0.00149 -0.00115 -0.00264 3.82520 R13 2.05686 0.00003 0.00010 0.00016 0.00026 2.05712 R14 2.05506 0.00006 0.00005 -0.00009 -0.00005 2.05501 A1 1.95519 0.00005 0.00016 0.00054 0.00070 1.95589 A2 1.93430 0.00003 -0.00125 0.00016 -0.00108 1.93322 A3 1.93540 0.00007 0.00055 0.00031 0.00086 1.93626 A4 1.88909 -0.00005 0.00008 -0.00032 -0.00024 1.88885 A5 1.88793 -0.00004 0.00016 0.00004 0.00019 1.88813 A6 1.85842 -0.00008 0.00032 -0.00081 -0.00049 1.85793 A7 2.01464 -0.00005 -0.00069 -0.00054 -0.00125 2.01340 A8 2.10787 0.00022 -0.00078 0.00095 0.00016 2.10802 A9 2.16064 -0.00018 0.00156 -0.00044 0.00111 2.16175 A10 1.96924 0.00035 -0.00138 0.00360 0.00221 1.97145 A11 1.93985 -0.00010 -0.00066 -0.00090 -0.00156 1.93829 A12 1.91933 0.00015 0.00139 0.00073 0.00211 1.92144 A13 1.89566 -0.00011 -0.00194 -0.00053 -0.00248 1.89318 A14 1.87588 -0.00021 0.00190 -0.00167 0.00022 1.87610 A15 1.85954 -0.00011 0.00091 -0.00156 -0.00065 1.85888 A16 2.19500 0.00025 0.00035 0.00116 0.00151 2.19651 A17 2.06980 -0.00007 0.00010 -0.00018 -0.00009 2.06971 A18 2.01832 -0.00017 -0.00046 -0.00095 -0.00141 2.01690 A19 1.95731 0.00032 -0.00213 0.00041 -0.00172 1.95559 A20 1.96588 0.00000 -0.00018 0.00050 0.00031 1.96619 A21 1.99549 0.00004 0.00002 0.00048 0.00051 1.99600 A22 1.80277 -0.00016 -0.00045 -0.00035 -0.00080 1.80197 A23 1.80760 -0.00009 0.00232 0.00026 0.00258 1.81018 A24 1.91901 -0.00013 0.00055 -0.00142 -0.00087 1.91814 D1 3.10687 0.00002 -0.01023 0.01291 0.00268 3.10955 D2 -0.04376 0.00004 -0.00322 0.00929 0.00607 -0.03770 D3 -1.06445 0.00002 -0.01088 0.01298 0.00211 -1.06234 D4 2.06811 0.00004 -0.00387 0.00937 0.00549 2.07360 D5 0.99570 -0.00002 -0.01093 0.01227 0.00135 0.99705 D6 -2.15493 0.00000 -0.00392 0.00866 0.00473 -2.15020 D7 2.89906 0.00009 -0.00016 0.01771 0.01756 2.91661 D8 -1.24986 0.00012 -0.00421 0.01897 0.01476 -1.23510 D9 0.80499 0.00002 -0.00262 0.01694 0.01432 0.81931 D10 -0.23319 0.00006 -0.00737 0.02144 0.01406 -0.21913 D11 1.90107 0.00010 -0.01143 0.02270 0.01127 1.91235 D12 -2.32726 0.00000 -0.00983 0.02067 0.01083 -2.31643 D13 3.10253 0.00010 0.00039 0.00264 0.00302 3.10555 D14 -0.05233 0.00016 -0.00112 0.00548 0.00435 -0.04798 D15 -0.04889 0.00012 0.00798 -0.00129 0.00669 -0.04220 D16 3.07944 0.00018 0.00646 0.00155 0.00802 3.08746 D17 1.56296 0.00016 0.03825 0.01479 0.05304 1.61600 D18 -2.69534 0.00016 0.03614 0.01495 0.05109 -2.64425 D19 -0.48812 0.00001 0.03677 0.01382 0.05059 -0.43753 D20 -1.56571 0.00010 0.03972 0.01202 0.05174 -1.51398 D21 0.45917 0.00010 0.03761 0.01218 0.04979 0.50897 D22 2.66639 -0.00004 0.03824 0.01105 0.04929 2.71568 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000134 0.000300 YES Maximum Displacement 0.152984 0.001800 NO RMS Displacement 0.030157 0.001200 NO Predicted change in Energy=-2.292434D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013345 0.042146 0.051463 2 6 0 0.044713 -0.008663 1.557828 3 6 0 1.415569 -0.151480 2.171066 4 1 0 1.423092 0.039043 3.246963 5 1 0 1.825469 -1.155510 1.992344 6 1 0 2.112141 0.556896 1.705873 7 6 0 -1.090890 0.077238 2.273159 8 6 0 -1.195088 -0.003188 3.749889 9 35 0 -1.118664 1.823993 4.617634 10 1 0 -2.154159 -0.396978 4.081725 11 1 0 -0.385281 -0.549591 4.227635 12 1 0 -2.029811 0.229924 1.743630 13 1 0 -1.007263 0.113650 -0.336181 14 1 0 0.583614 0.904212 -0.321184 15 1 0 0.482716 -0.852165 -0.381511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507548 0.000000 3 C 2.548811 1.508544 0.000000 4 H 3.492652 2.180684 1.092662 0.000000 5 H 2.912936 2.162210 1.099107 1.778464 0.000000 6 H 2.721578 2.148495 1.097002 1.765762 1.759711 7 C 2.481230 1.344869 2.518943 2.696268 3.178628 8 C 3.891108 2.518386 3.054538 2.666380 3.679752 9 Br 5.030540 3.751598 4.038629 3.394895 4.943430 10 H 4.597164 3.369849 4.056334 3.699144 4.558325 11 H 4.236682 2.757783 2.762432 2.139725 3.201731 12 H 2.659545 2.096449 3.492680 3.770807 4.104202 13 H 1.094085 2.169997 3.496670 4.330256 3.880357 14 H 1.098740 2.157416 2.831598 3.766287 3.337225 15 H 1.098895 2.159718 2.806568 3.852841 2.744120 6 7 8 9 10 6 H 0.000000 7 C 3.288053 0.000000 8 C 3.928034 1.482584 0.000000 9 Br 4.530119 2.923779 2.024206 0.000000 10 H 4.975526 2.150891 1.088579 2.508417 0.000000 11 H 3.717622 2.170432 1.087467 2.514726 1.781434 12 H 4.155009 1.088709 2.185447 3.410445 2.423872 13 H 3.754615 2.610935 4.092053 5.241943 4.592822 14 H 2.562418 3.196634 4.534401 5.304307 5.345475 15 H 2.999609 3.222934 4.539191 5.892172 5.203920 11 12 13 14 15 11 H 0.000000 12 H 3.079351 0.000000 13 H 4.653512 2.320505 0.000000 14 H 4.872788 3.398251 1.776542 0.000000 15 H 4.699915 3.464093 1.776202 1.760307 0.000000 Stoichiometry C5H9Br Framework group C1[X(C5H9Br)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.181871 0.653081 -0.572332 2 6 0 -1.948734 0.039304 0.040330 3 6 0 -1.965972 -1.464523 0.158273 4 1 0 -0.985013 -1.884885 0.392637 5 1 0 -2.678253 -1.792070 0.928601 6 1 0 -2.299807 -1.912738 -0.785691 7 6 0 -0.920523 0.810252 0.436681 8 6 0 0.322026 0.332341 1.089160 9 35 0 1.790510 -0.039782 -0.253409 10 1 0 0.766195 1.080143 1.743766 11 1 0 0.215155 -0.609548 1.622083 12 1 0 -0.977699 1.883738 0.264501 13 1 0 -3.125753 1.745313 -0.602358 14 1 0 -3.330017 0.288313 -1.598113 15 1 0 -4.082208 0.371360 -0.008776 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3213513 0.9027583 0.8666223 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 259 primitive gaussians, 123 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 381.9682678082 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 7.52D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/402267/Gau-20261.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999309 -0.037022 0.001157 0.003219 Ang= -4.26 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30206904. 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) = -2767.64881764 A.U. after 11 cycles NFock= 11 Conv=0.69D-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 0.000156399 -0.000002295 0.000216970 2 6 0.000064941 -0.000211069 -0.000373656 3 6 -0.000472592 -0.000193544 0.000333045 4 1 0.000273562 -0.000027444 -0.000278467 5 1 0.000051419 0.000060250 -0.000133605 6 1 0.000149768 0.000235079 -0.000020390 7 6 0.000159657 0.000084233 0.000081993 8 6 -0.000147258 0.000123658 0.000004422 9 35 -0.000058579 -0.000006293 0.000125266 10 1 -0.000026679 -0.000023832 0.000056257 11 1 -0.000104261 -0.000013837 0.000018239 12 1 -0.000023123 -0.000009761 0.000030393 13 1 -0.000015816 0.000001187 0.000022223 14 1 -0.000000136 -0.000023791 -0.000068470 15 1 -0.000007303 0.000007458 -0.000014219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472592 RMS 0.000149532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000663199 RMS 0.000174980 Search for a local minimum. Step number 10 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -3.75D-05 DEPred=-2.29D-05 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 2.4000D+00 3.9150D-01 Trust test= 1.64D+00 RLast= 1.31D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00117 0.00244 0.00261 0.01432 0.01680 Eigenvalues --- 0.03168 0.05348 0.06617 0.06782 0.06957 Eigenvalues --- 0.07005 0.07137 0.11455 0.15637 0.15986 Eigenvalues --- 0.16003 0.16067 0.16180 0.16240 0.16420 Eigenvalues --- 0.16607 0.17641 0.21965 0.22840 0.26065 Eigenvalues --- 0.27338 0.28735 0.30389 0.32170 0.34694 Eigenvalues --- 0.34783 0.34814 0.34824 0.34840 0.34869 Eigenvalues --- 0.34931 0.35186 0.38121 0.73415 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.79069132D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19876 0.15107 -0.25014 -0.10717 0.00748 Iteration 1 RMS(Cart)= 0.02083799 RMS(Int)= 0.00024250 Iteration 2 RMS(Cart)= 0.00025110 RMS(Int)= 0.00000251 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84885 -0.00016 -0.00022 -0.00023 -0.00045 2.84841 R2 2.06752 0.00001 0.00002 -0.00003 -0.00001 2.06751 R3 2.07632 0.00000 0.00011 -0.00001 0.00010 2.07642 R4 2.07661 0.00000 0.00010 -0.00001 0.00009 2.07670 R5 2.85073 -0.00004 0.00005 0.00000 0.00005 2.85078 R6 2.54143 0.00035 -0.00035 -0.00008 -0.00043 2.54101 R7 2.06483 -0.00028 0.00043 -0.00051 -0.00008 2.06475 R8 2.07701 -0.00001 0.00016 -0.00003 0.00014 2.07715 R9 2.07303 0.00026 -0.00033 0.00055 0.00022 2.07325 R10 2.80168 0.00022 -0.00099 0.00076 -0.00023 2.80145 R11 2.05736 0.00000 0.00015 0.00012 0.00027 2.05763 R12 3.82520 0.00005 -0.00079 -0.00128 -0.00207 3.82313 R13 2.05712 0.00005 0.00008 0.00019 0.00028 2.05739 R14 2.05501 -0.00006 0.00008 -0.00009 -0.00001 2.05500 A1 1.95589 -0.00006 0.00059 -0.00032 0.00027 1.95616 A2 1.93322 0.00012 -0.00064 0.00039 -0.00024 1.93297 A3 1.93626 0.00000 0.00036 0.00015 0.00050 1.93677 A4 1.88885 -0.00002 -0.00014 -0.00001 -0.00015 1.88870 A5 1.88813 0.00000 0.00003 -0.00007 -0.00005 1.88808 A6 1.85793 -0.00005 -0.00024 -0.00014 -0.00038 1.85755 A7 2.01340 -0.00036 -0.00070 -0.00115 -0.00185 2.01154 A8 2.10802 -0.00011 -0.00033 -0.00021 -0.00054 2.10748 A9 2.16175 0.00047 0.00105 0.00135 0.00240 2.16415 A10 1.97145 0.00041 0.00047 0.00266 0.00313 1.97458 A11 1.93829 -0.00006 -0.00048 -0.00067 -0.00115 1.93715 A12 1.92144 -0.00009 0.00124 -0.00034 0.00090 1.92234 A13 1.89318 -0.00006 -0.00141 -0.00016 -0.00157 1.89161 A14 1.87610 -0.00021 0.00045 -0.00113 -0.00069 1.87541 A15 1.85888 -0.00002 -0.00030 -0.00056 -0.00086 1.85802 A16 2.19651 0.00066 0.00099 0.00241 0.00340 2.19991 A17 2.06971 -0.00029 -0.00016 -0.00092 -0.00108 2.06863 A18 2.01690 -0.00037 -0.00083 -0.00147 -0.00230 2.01461 A19 1.95559 0.00031 -0.00072 0.00080 0.00008 1.95567 A20 1.96619 -0.00003 0.00001 -0.00029 -0.00028 1.96591 A21 1.99600 0.00003 0.00091 -0.00003 0.00089 1.99689 A22 1.80197 -0.00016 -0.00087 -0.00027 -0.00114 1.80083 A23 1.81018 -0.00009 0.00075 0.00071 0.00146 1.81164 A24 1.91814 -0.00007 -0.00021 -0.00087 -0.00108 1.91706 D1 3.10955 0.00000 -0.00296 0.00266 -0.00030 3.10926 D2 -0.03770 -0.00002 -0.00026 0.00222 0.00195 -0.03574 D3 -1.06234 0.00001 -0.00318 0.00270 -0.00048 -1.06282 D4 2.07360 0.00000 -0.00048 0.00226 0.00177 2.07537 D5 0.99705 0.00003 -0.00366 0.00287 -0.00078 0.99627 D6 -2.15020 0.00002 -0.00096 0.00243 0.00147 -2.14873 D7 2.91661 -0.00002 0.00282 0.02721 0.03004 2.94665 D8 -1.23510 0.00015 0.00097 0.02842 0.02939 -1.20571 D9 0.81931 0.00003 0.00108 0.02710 0.02818 0.84750 D10 -0.21913 0.00000 0.00004 0.02767 0.02771 -0.19142 D11 1.91235 0.00017 -0.00181 0.02888 0.02707 1.93941 D12 -2.31643 0.00004 -0.00170 0.02756 0.02586 -2.29056 D13 3.10555 -0.00003 0.00110 -0.00060 0.00050 3.10605 D14 -0.04798 0.00001 0.00115 0.00186 0.00300 -0.04498 D15 -0.04220 -0.00005 0.00402 -0.00109 0.00294 -0.03926 D16 3.08746 -0.00001 0.00406 0.00137 0.00544 3.09289 D17 1.61600 0.00008 0.02360 0.00728 0.03088 1.64688 D18 -2.64425 0.00006 0.02203 0.00728 0.02930 -2.61494 D19 -0.43753 -0.00004 0.02252 0.00580 0.02831 -0.40922 D20 -1.51398 0.00004 0.02355 0.00489 0.02844 -1.48553 D21 0.50897 0.00002 0.02198 0.00488 0.02686 0.53583 D22 2.71568 -0.00009 0.02247 0.00340 0.02587 2.74155 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.092538 0.001800 NO RMS Displacement 0.020824 0.001200 NO Predicted change in Energy=-1.072504D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012474 0.041578 0.053111 2 6 0 0.047051 -0.008651 1.559188 3 6 0 1.419477 -0.160768 2.166712 4 1 0 1.430822 0.000141 3.247357 5 1 0 1.833057 -1.158059 1.960416 6 1 0 2.112988 0.561981 1.719113 7 6 0 -1.086680 0.083028 2.276343 8 6 0 -1.193581 0.005100 3.752894 9 35 0 -1.167633 1.835627 4.613982 10 1 0 -2.143999 -0.411008 4.082869 11 1 0 -0.373079 -0.520375 4.235827 12 1 0 -2.025694 0.237088 1.747085 13 1 0 -1.008434 0.119719 -0.332441 14 1 0 0.587559 0.899827 -0.321101 15 1 0 0.475178 -0.855699 -0.381021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507311 0.000000 3 C 2.547138 1.508568 0.000000 4 H 3.495231 2.182845 1.092618 0.000000 5 H 2.896802 2.161467 1.099179 1.777481 0.000000 6 H 2.731033 2.149253 1.097118 1.765373 1.759297 7 C 2.480448 1.344643 2.520373 2.699547 3.188255 8 C 3.891567 2.520258 3.061299 2.672654 3.704922 9 Br 5.041112 3.769428 4.082629 3.462462 5.000771 10 H 4.592838 3.366238 4.053719 3.694113 4.569449 11 H 4.237872 2.757312 2.761125 2.121808 3.232827 12 H 2.657424 2.095701 3.493362 3.775508 4.108759 13 H 1.094080 2.169974 3.495596 4.333500 3.868330 14 H 1.098794 2.157074 2.829516 3.775502 3.315340 15 H 1.098941 2.159906 2.804563 3.848486 2.723524 6 7 8 9 10 6 H 0.000000 7 C 3.282952 0.000000 8 C 3.921705 1.482465 0.000000 9 Br 4.556853 2.922792 2.023111 0.000000 10 H 4.965479 2.150704 1.088726 2.506540 0.000000 11 H 3.699442 2.170921 1.087461 2.514968 1.780875 12 H 4.151508 1.088850 2.183919 3.392742 2.426914 13 H 3.761349 2.610215 4.091134 5.238014 4.589786 14 H 2.569737 3.196397 4.535463 5.320852 5.345526 15 H 3.017085 3.222141 4.540372 5.906955 5.194627 11 12 13 14 15 11 H 0.000000 12 H 3.082000 0.000000 13 H 4.656444 2.317977 0.000000 14 H 4.868818 3.397897 1.776483 0.000000 15 H 4.706088 3.460834 1.776206 1.760140 0.000000 Stoichiometry C5H9Br Framework group C1[X(C5H9Br)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.179508 0.695007 -0.550069 2 6 0 -1.956812 0.040196 0.040036 3 6 0 -2.003249 -1.466093 0.108697 4 1 0 -1.038202 -1.914483 0.356576 5 1 0 -2.742667 -1.803910 0.848519 6 1 0 -2.319371 -1.878749 -0.857454 7 6 0 -0.916018 0.780281 0.460854 8 6 0 0.320805 0.265071 1.095306 9 35 0 1.800609 -0.028075 -0.252738 10 1 0 0.759504 0.974296 1.795211 11 1 0 0.209919 -0.705127 1.573836 12 1 0 -0.957941 1.860055 0.326973 13 1 0 -3.104354 1.786491 -0.545104 14 1 0 -3.335157 0.366169 -1.586885 15 1 0 -4.084346 0.411112 0.005217 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3469908 0.8949084 0.8596429 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 259 primitive gaussians, 123 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 381.3577677655 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 7.53D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/402267/Gau-20261.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999771 -0.021273 0.000679 0.002098 Ang= -2.45 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30206833. 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) = -2767.64883051 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 0.000210366 0.000063031 -0.000025412 2 6 0.000494600 -0.000386285 -0.000096271 3 6 -0.000346651 -0.000282949 0.000321676 4 1 0.000153394 0.000012456 -0.000330939 5 1 -0.000014732 0.000105939 -0.000133637 6 1 0.000083793 0.000277485 -0.000086628 7 6 -0.000282252 0.000090790 0.000176105 8 6 -0.000061784 -0.000149529 0.000081656 9 35 -0.000041011 0.000140727 0.000112059 10 1 -0.000055667 0.000013463 -0.000027585 11 1 -0.000109312 0.000026444 -0.000010889 12 1 0.000049108 0.000070050 0.000030405 13 1 -0.000012947 0.000025059 0.000043084 14 1 -0.000034623 -0.000026137 -0.000087390 15 1 -0.000032282 0.000019456 0.000033763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494600 RMS 0.000165684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000626217 RMS 0.000188081 Search for a local minimum. Step number 11 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.29D-05 DEPred=-1.07D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.83D-02 DXNew= 2.4000D+00 2.9478D-01 Trust test= 1.20D+00 RLast= 9.83D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00037 0.00195 0.00261 0.01432 0.01879 Eigenvalues --- 0.03178 0.05417 0.06576 0.06780 0.06964 Eigenvalues --- 0.07040 0.07126 0.11508 0.15697 0.15997 Eigenvalues --- 0.16026 0.16087 0.16211 0.16420 0.16588 Eigenvalues --- 0.16893 0.18180 0.21933 0.22790 0.26362 Eigenvalues --- 0.28236 0.28702 0.31180 0.32165 0.34671 Eigenvalues --- 0.34776 0.34814 0.34837 0.34843 0.34874 Eigenvalues --- 0.34937 0.35399 0.38179 0.79024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.36218048D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.92620 -1.77438 -0.20766 0.27411 -0.21827 Iteration 1 RMS(Cart)= 0.05863275 RMS(Int)= 0.00191082 Iteration 2 RMS(Cart)= 0.00197539 RMS(Int)= 0.00000606 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000593 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84841 0.00004 -0.00088 0.00066 -0.00021 2.84819 R2 2.06751 0.00000 0.00006 -0.00008 -0.00002 2.06749 R3 2.07642 -0.00001 0.00035 -0.00013 0.00021 2.07663 R4 2.07670 -0.00004 0.00019 -0.00012 0.00007 2.07677 R5 2.85078 -0.00022 -0.00042 -0.00084 -0.00126 2.84952 R6 2.54101 0.00063 -0.00077 0.00050 -0.00027 2.54074 R7 2.06475 -0.00032 0.00021 -0.00095 -0.00074 2.06401 R8 2.07715 -0.00008 0.00035 -0.00033 0.00002 2.07717 R9 2.07325 0.00027 0.00027 0.00062 0.00090 2.07415 R10 2.80145 0.00017 -0.00159 0.00034 -0.00125 2.80020 R11 2.05763 -0.00005 0.00058 -0.00009 0.00049 2.05812 R12 3.82313 0.00018 -0.00373 0.00036 -0.00337 3.81975 R13 2.05739 0.00003 0.00055 0.00016 0.00071 2.05810 R14 2.05500 -0.00010 0.00002 -0.00025 -0.00024 2.05477 A1 1.95616 -0.00010 0.00117 -0.00091 0.00026 1.95642 A2 1.93297 0.00017 -0.00052 0.00083 0.00031 1.93328 A3 1.93677 -0.00004 0.00080 0.00020 0.00101 1.93777 A4 1.88870 -0.00004 -0.00044 -0.00058 -0.00102 1.88768 A5 1.88808 0.00003 -0.00016 0.00010 -0.00006 1.88802 A6 1.85755 -0.00003 -0.00099 0.00039 -0.00059 1.85696 A7 2.01154 -0.00037 -0.00456 -0.00087 -0.00543 2.00611 A8 2.10748 -0.00023 -0.00168 -0.00125 -0.00293 2.10456 A9 2.16415 0.00060 0.00625 0.00211 0.00836 2.17251 A10 1.97458 0.00027 0.00633 0.00120 0.00752 1.98210 A11 1.93715 -0.00006 -0.00265 0.00010 -0.00256 1.93459 A12 1.92234 -0.00021 0.00219 -0.00169 0.00048 1.92282 A13 1.89161 0.00003 -0.00374 0.00072 -0.00302 1.88859 A14 1.87541 -0.00009 -0.00085 -0.00034 -0.00121 1.87420 A15 1.85802 0.00005 -0.00173 -0.00004 -0.00178 1.85625 A16 2.19991 0.00061 0.00829 0.00162 0.00991 2.20982 A17 2.06863 -0.00030 -0.00271 -0.00109 -0.00381 2.06483 A18 2.01461 -0.00031 -0.00554 -0.00055 -0.00609 2.00851 A19 1.95567 0.00011 0.00017 -0.00186 -0.00170 1.95397 A20 1.96591 -0.00010 -0.00082 -0.00102 -0.00185 1.96406 A21 1.99689 0.00007 0.00254 0.00199 0.00452 2.00141 A22 1.80083 -0.00006 -0.00340 -0.00021 -0.00362 1.79721 A23 1.81164 -0.00003 0.00315 0.00052 0.00366 1.81530 A24 1.91706 0.00000 -0.00194 0.00045 -0.00149 1.91557 D1 3.10926 0.00002 0.00083 0.00107 0.00191 3.11117 D2 -0.03574 -0.00004 0.00395 -0.00139 0.00256 -0.03318 D3 -1.06282 0.00002 0.00071 0.00029 0.00101 -1.06181 D4 2.07537 -0.00003 0.00383 -0.00217 0.00165 2.07702 D5 0.99627 0.00007 -0.00034 0.00144 0.00110 0.99737 D6 -2.14873 0.00002 0.00279 -0.00103 0.00175 -2.14698 D7 2.94665 -0.00007 0.05218 0.02962 0.08181 3.02845 D8 -1.20571 0.00012 0.04988 0.03149 0.08137 -1.12434 D9 0.84750 0.00001 0.04748 0.03044 0.07791 0.92541 D10 -0.19142 -0.00001 0.04897 0.03218 0.08115 -0.11026 D11 1.93941 0.00018 0.04668 0.03405 0.08072 2.02014 D12 -2.29056 0.00007 0.04427 0.03300 0.07726 -2.21330 D13 3.10605 -0.00001 0.00351 0.00270 0.00621 3.11226 D14 -0.04498 -0.00002 0.00782 -0.00076 0.00705 -0.03793 D15 -0.03926 -0.00007 0.00688 0.00001 0.00689 -0.03237 D16 3.09289 -0.00008 0.01118 -0.00346 0.00773 3.10063 D17 1.64688 0.00006 0.07253 0.01253 0.08506 1.73193 D18 -2.61494 -0.00001 0.06780 0.01037 0.07818 -2.53676 D19 -0.40922 -0.00004 0.06655 0.01181 0.07836 -0.33087 D20 -1.48553 0.00006 0.06833 0.01590 0.08423 -1.40130 D21 0.53583 -0.00001 0.06360 0.01375 0.07736 0.61319 D22 2.74155 -0.00003 0.06235 0.01518 0.07753 2.81908 Item Value Threshold Converged? Maximum Force 0.000626 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.256266 0.001800 NO RMS Displacement 0.058569 0.001200 NO Predicted change in Energy=-2.712798D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010178 0.040105 0.058725 2 6 0 0.054594 -0.012711 1.564343 3 6 0 1.431256 -0.188014 2.154123 4 1 0 1.452667 -0.111194 3.243434 5 1 0 1.857573 -1.160491 1.869941 6 1 0 2.112729 0.575814 1.758056 7 6 0 -1.074446 0.096028 2.286232 8 6 0 -1.189902 0.027648 3.761947 9 35 0 -1.303243 1.864914 4.597034 10 1 0 -2.115287 -0.446019 4.086672 11 1 0 -0.343850 -0.437199 4.262358 12 1 0 -2.012240 0.258701 1.756851 13 1 0 -1.011760 0.137299 -0.319665 14 1 0 0.597315 0.888785 -0.318907 15 1 0 0.453920 -0.864138 -0.380809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507199 0.000000 3 C 2.542084 1.507902 0.000000 4 H 3.499434 2.187156 1.092226 0.000000 5 H 2.852158 2.159056 1.099190 1.775234 0.000000 6 H 2.755981 2.149373 1.097592 1.764656 1.758516 7 C 2.478169 1.344500 2.525208 2.710254 3.216967 8 C 3.892840 2.525840 3.082544 2.696536 3.778686 9 Br 5.064707 3.816597 4.202358 3.651339 5.155664 10 H 4.580205 3.355336 4.047131 3.681501 4.605213 11 H 4.245432 2.760115 2.767263 2.090922 3.330627 12 H 2.649828 2.093448 3.495002 3.788447 4.123390 13 H 1.094067 2.170046 3.491959 4.339450 3.835584 14 H 1.098906 2.157283 2.823266 3.797612 3.252513 15 H 1.098978 2.160557 2.799680 3.834000 2.669072 6 7 8 9 10 6 H 0.000000 7 C 3.266076 0.000000 8 C 3.901723 1.481804 0.000000 9 Br 4.624980 2.919094 2.021327 0.000000 10 H 4.933833 2.149128 1.089102 2.502058 0.000000 11 H 3.651370 2.173288 1.087336 2.516380 1.780150 12 H 4.137141 1.089111 2.179458 3.339047 2.436250 13 H 3.777784 2.606977 4.086969 5.219535 4.579720 14 H 2.590021 3.195308 4.537519 5.360170 5.343130 15 H 3.065919 3.220393 4.545313 5.942581 5.170496 11 12 13 14 15 11 H 0.000000 12 H 3.089558 0.000000 13 H 4.665950 2.308163 0.000000 14 H 4.861277 3.393457 1.775909 0.000000 15 H 4.730509 3.451420 1.776185 1.759868 0.000000 Stoichiometry C5H9Br Framework group C1[X(C5H9Br)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168460 0.804844 -0.480220 2 6 0 -1.978359 0.041845 0.042409 3 6 0 -2.106486 -1.459162 -0.023402 4 1 0 -1.192261 -1.988079 0.254799 5 1 0 -2.918787 -1.811301 0.628046 6 1 0 -2.369431 -1.772245 -1.042002 7 6 0 -0.903417 0.693751 0.519061 8 6 0 0.317776 0.082361 1.094068 9 35 0 1.826953 0.002791 -0.248249 10 1 0 0.740921 0.676597 1.902755 11 1 0 0.199533 -0.948653 1.418612 12 1 0 -0.901948 1.782286 0.483689 13 1 0 -3.038845 1.886807 -0.382545 14 1 0 -3.343512 0.575276 -1.540526 15 1 0 -4.085356 0.519786 0.054380 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4142321 0.8753527 0.8411083 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 259 primitive gaussians, 123 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 379.7795498205 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 7.54D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/402267/Gau-20261.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998332 -0.057411 0.001486 0.005950 Ang= -6.62 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30206707. 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) = -2767.64885960 A.U. after 12 cycles NFock= 12 Conv=0.36D-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 0.000144626 0.000080080 -0.000501631 2 6 0.000868239 -0.000451876 0.000263203 3 6 0.000169210 -0.000356663 0.000164934 4 1 -0.000119401 0.000012460 -0.000163301 5 1 -0.000163117 0.000159278 -0.000025819 6 1 -0.000046964 0.000273317 -0.000188842 7 6 -0.000778087 0.000237630 0.000074458 8 6 -0.000088945 -0.000611495 0.000432437 9 35 -0.000039776 0.000326228 -0.000008137 10 1 -0.000012192 0.000058375 -0.000078513 11 1 0.000024991 0.000139422 -0.000152205 12 1 0.000129635 0.000071225 0.000055896 13 1 -0.000001859 0.000057343 0.000067229 14 1 -0.000009363 -0.000025550 -0.000043860 15 1 -0.000076999 0.000030227 0.000104149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868239 RMS 0.000264410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000831236 RMS 0.000179489 Search for a local minimum. Step number 12 out of a maximum of 70 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 7 8 9 10 11 12 DE= -2.91D-05 DEPred=-2.71D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 2.4000D+00 8.3600D-01 Trust test= 1.07D+00 RLast= 2.79D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00005 0.00206 0.00314 0.01437 0.01939 Eigenvalues --- 0.03084 0.05441 0.06509 0.06775 0.06973 Eigenvalues --- 0.07082 0.07164 0.11672 0.15981 0.16003 Eigenvalues --- 0.16049 0.16111 0.16210 0.16475 0.16577 Eigenvalues --- 0.17070 0.18915 0.22651 0.25033 0.26616 Eigenvalues --- 0.28284 0.28776 0.31713 0.33600 0.34696 Eigenvalues --- 0.34767 0.34814 0.34841 0.34847 0.34863 Eigenvalues --- 0.34959 0.37213 0.38675 0.80084 Eigenvalue 1 is 5.05D-05 Eigenvector: D17 D20 D19 D22 D18 1 0.33750 0.33550 0.31691 0.31491 0.31219 D21 D7 D10 D8 D11 1 0.31019 0.25850 0.25286 0.25238 0.24674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.39180770D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68849 -1.07963 1.70039 -1.70253 0.39329 Iteration 1 RMS(Cart)= 0.07867182 RMS(Int)= 0.00347977 Iteration 2 RMS(Cart)= 0.00358598 RMS(Int)= 0.00001252 Iteration 3 RMS(Cart)= 0.00000555 RMS(Int)= 0.00001189 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84819 0.00038 -0.00014 0.00107 0.00094 2.84913 R2 2.06749 -0.00001 -0.00008 -0.00002 -0.00010 2.06739 R3 2.07663 -0.00001 0.00035 -0.00016 0.00019 2.07682 R4 2.07677 -0.00010 0.00000 -0.00010 -0.00009 2.07667 R5 2.84952 -0.00024 -0.00070 -0.00023 -0.00093 2.84860 R6 2.54074 0.00083 -0.00103 0.00139 0.00036 2.54109 R7 2.06401 -0.00017 -0.00001 -0.00055 -0.00056 2.06345 R8 2.07717 -0.00020 0.00019 -0.00058 -0.00039 2.07678 R9 2.07415 0.00023 0.00028 0.00075 0.00103 2.07518 R10 2.80020 0.00021 -0.00202 0.00083 -0.00119 2.79902 R11 2.05812 -0.00013 0.00053 -0.00023 0.00030 2.05842 R12 3.81975 0.00029 -0.00435 0.00075 -0.00360 3.81615 R13 2.05810 -0.00004 0.00067 0.00006 0.00072 2.05883 R14 2.05477 -0.00011 -0.00028 -0.00032 -0.00060 2.05416 A1 1.95642 -0.00010 0.00080 -0.00086 -0.00006 1.95636 A2 1.93328 0.00011 -0.00060 0.00017 -0.00043 1.93286 A3 1.93777 -0.00008 0.00129 -0.00017 0.00112 1.93889 A4 1.88768 -0.00001 -0.00091 0.00017 -0.00074 1.88694 A5 1.88802 0.00007 0.00018 0.00011 0.00029 1.88831 A6 1.85696 0.00003 -0.00088 0.00066 -0.00022 1.85674 A7 2.00611 -0.00018 -0.00456 -0.00195 -0.00651 1.99960 A8 2.10456 -0.00020 -0.00153 -0.00231 -0.00383 2.10073 A9 2.17251 0.00038 0.00607 0.00427 0.01034 2.18286 A10 1.98210 -0.00007 0.00688 0.00068 0.00754 1.98964 A11 1.93459 -0.00007 -0.00326 -0.00001 -0.00326 1.93134 A12 1.92282 -0.00032 0.00197 -0.00209 -0.00015 1.92268 A13 1.88859 0.00013 -0.00391 -0.00011 -0.00400 1.88459 A14 1.87420 0.00018 -0.00054 0.00078 0.00019 1.87439 A15 1.85625 0.00018 -0.00162 0.00081 -0.00081 1.85543 A16 2.20982 0.00015 0.00748 0.00296 0.01044 2.22026 A17 2.06483 -0.00008 -0.00246 -0.00128 -0.00374 2.06109 A18 2.00851 -0.00006 -0.00501 -0.00168 -0.00669 2.00182 A19 1.95397 -0.00035 -0.00287 -0.00263 -0.00551 1.94846 A20 1.96406 0.00001 -0.00084 0.00057 -0.00029 1.96377 A21 2.00141 -0.00008 0.00301 0.00076 0.00377 2.00518 A22 1.79721 0.00012 -0.00289 -0.00084 -0.00376 1.79345 A23 1.81530 0.00017 0.00496 0.00025 0.00521 1.82052 A24 1.91557 0.00015 -0.00161 0.00168 0.00007 1.91564 D1 3.11117 0.00006 0.00917 0.00707 0.01625 3.12742 D2 -0.03318 0.00000 0.01014 0.00844 0.01858 -0.01461 D3 -1.06181 0.00005 0.00813 0.00682 0.01496 -1.04685 D4 2.07702 -0.00001 0.00911 0.00819 0.01729 2.09431 D5 0.99737 0.00010 0.00747 0.00764 0.01513 1.01250 D6 -2.14698 0.00004 0.00845 0.00901 0.01745 -2.12953 D7 3.02845 -0.00006 0.06445 0.02588 0.09036 3.11881 D8 -1.12434 0.00001 0.06189 0.02622 0.08810 -1.03624 D9 0.92541 -0.00001 0.05912 0.02592 0.08503 1.01044 D10 -0.11026 0.00002 0.06345 0.02446 0.08793 -0.02233 D11 2.02014 0.00008 0.06089 0.02480 0.08568 2.10581 D12 -2.21330 0.00007 0.05812 0.02450 0.08260 -2.13070 D13 3.11226 0.00008 0.00850 -0.00088 0.00761 3.11986 D14 -0.03793 0.00004 0.00980 -0.00069 0.00910 -0.02884 D15 -0.03237 0.00000 0.00954 0.00061 0.01016 -0.02221 D16 3.10063 -0.00004 0.01084 0.00080 0.01165 3.11228 D17 1.73193 0.00002 0.10405 0.01965 0.12369 1.85563 D18 -2.53676 -0.00006 0.09797 0.01725 0.11523 -2.42153 D19 -0.33087 0.00010 0.09757 0.02074 0.11830 -0.21256 D20 -1.40130 0.00005 0.10278 0.01947 0.12224 -1.27906 D21 0.61319 -0.00002 0.09670 0.01707 0.11377 0.72696 D22 2.81908 0.00014 0.09629 0.02055 0.11685 2.93593 Item Value Threshold Converged? Maximum Force 0.000831 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.367301 0.001800 NO RMS Displacement 0.078637 0.001200 NO Predicted change in Energy=-4.326105D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007481 0.041289 0.065536 2 6 0 0.064363 -0.016340 1.571054 3 6 0 1.445309 -0.224147 2.138589 4 1 0 1.478915 -0.241926 3.229859 5 1 0 1.878234 -1.164816 1.770505 6 1 0 2.117133 0.576841 1.802460 7 6 0 -1.058639 0.113771 2.299150 8 6 0 -1.181656 0.055973 3.774077 9 35 0 -1.497611 1.886025 4.567258 10 1 0 -2.059892 -0.501505 4.097956 11 1 0 -0.300376 -0.313021 4.292532 12 1 0 -1.995171 0.287834 1.770835 13 1 0 -1.013509 0.178714 -0.302657 14 1 0 0.622476 0.868405 -0.315872 15 1 0 0.412447 -0.877568 -0.380948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507694 0.000000 3 C 2.536800 1.507412 0.000000 4 H 3.501181 2.191683 1.091932 0.000000 5 H 2.803806 2.156132 1.098985 1.772257 0.000000 6 H 2.784664 2.149250 1.098140 1.764984 1.758255 7 C 2.476065 1.344688 2.531743 2.726154 3.246456 8 C 3.894552 2.532015 3.107126 2.731950 3.855846 9 Br 5.092529 3.877627 4.360279 3.895705 5.340954 10 H 4.563887 3.336627 4.025231 3.652961 4.622321 11 H 4.252976 2.761792 2.773947 2.073693 3.439842 12 H 2.641864 2.091439 3.497753 3.805085 4.136842 13 H 1.094016 2.170403 3.488232 4.343706 3.803322 14 H 1.099005 2.157488 2.809822 3.812942 3.172363 15 H 1.098929 2.161756 2.800327 3.818288 2.619121 6 7 8 9 10 6 H 0.000000 7 C 3.247562 0.000000 8 C 3.878219 1.481176 0.000000 9 Br 4.735445 2.911682 2.019419 0.000000 10 H 4.886683 2.148668 1.089485 2.497339 0.000000 11 H 3.582828 2.175014 1.087017 2.518858 1.780248 12 H 4.122568 1.089269 2.174521 3.259104 2.458198 13 H 3.793539 2.603009 4.082046 5.183178 4.574168 14 H 2.608896 3.199056 4.543415 5.419896 5.343560 15 H 3.128663 3.213996 4.547185 5.980845 5.129762 11 12 13 14 15 11 H 0.000000 12 H 3.097146 0.000000 13 H 4.676123 2.296724 0.000000 14 H 4.846113 3.397571 1.775470 0.000000 15 H 4.761118 3.432922 1.776291 1.759764 0.000000 Stoichiometry C5H9Br Framework group C1[X(C5H9Br)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.150295 0.934023 -0.370759 2 6 0 -2.006145 0.044443 0.044823 3 6 0 -2.243946 -1.427429 -0.177289 4 1 0 -1.401026 -2.061164 0.105873 5 1 0 -3.126492 -1.766456 0.383017 6 1 0 -2.458454 -1.620510 -1.236825 7 6 0 -0.886345 0.576143 0.565910 8 6 0 0.311472 -0.151217 1.045558 9 35 0 1.861393 0.040539 -0.234688 10 1 0 0.710094 0.265266 1.970014 11 1 0 0.182314 -1.225266 1.152062 12 1 0 -0.824575 1.660367 0.650463 13 1 0 -2.940673 1.990514 -0.179039 14 1 0 -3.364867 0.817224 -1.442267 15 1 0 -4.073526 0.665370 0.161326 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5262216 0.8523370 0.8161777 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 259 primitive gaussians, 123 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 377.8965062101 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 7.54D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/402267/Gau-20261.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997402 -0.071587 0.001024 0.007998 Ang= -8.26 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30206384. 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) = -2767.64887401 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 0.000065527 0.000262146 -0.000694625 2 6 0.000651139 -0.000572738 0.000317045 3 6 0.000596653 -0.000082648 0.000050451 4 1 -0.000482969 -0.000036820 0.000232966 5 1 -0.000234021 0.000125973 0.000095690 6 1 -0.000094407 0.000203189 -0.000221169 7 6 -0.000768729 0.000343354 -0.000319545 8 6 -0.000077073 -0.000832505 0.000423737 9 35 0.000062861 0.000320433 0.000049873 10 1 -0.000104487 0.000061307 -0.000027033 11 1 0.000389851 0.000209069 -0.000178299 12 1 0.000127947 0.000015920 0.000064429 13 1 -0.000006310 0.000029208 0.000048631 14 1 -0.000046503 -0.000054508 -0.000008570 15 1 -0.000079480 0.000008618 0.000166418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832505 RMS 0.000310771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001021044 RMS 0.000276406 Search for a local minimum. Step number 13 out of a maximum of 70 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 12 13 DE= -1.44D-05 DEPred=-4.33D-05 R= 3.33D-01 Trust test= 3.33D-01 RLast= 3.63D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00060 0.00205 0.00246 0.01441 0.01941 Eigenvalues --- 0.03181 0.05385 0.06454 0.06782 0.06920 Eigenvalues --- 0.07092 0.07111 0.11173 0.15453 0.15999 Eigenvalues --- 0.16014 0.16081 0.16208 0.16282 0.16575 Eigenvalues --- 0.16864 0.18025 0.21708 0.22948 0.26577 Eigenvalues --- 0.27564 0.28755 0.31621 0.32902 0.34696 Eigenvalues --- 0.34788 0.34822 0.34824 0.34845 0.34863 Eigenvalues --- 0.34952 0.35725 0.38821 0.77531 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.02821316D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59363 -0.48282 0.80908 -0.10564 0.18575 Iteration 1 RMS(Cart)= 0.08653416 RMS(Int)= 0.00423031 Iteration 2 RMS(Cart)= 0.00443212 RMS(Int)= 0.00000787 Iteration 3 RMS(Cart)= 0.00000842 RMS(Int)= 0.00000516 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84913 0.00050 -0.00012 0.00024 0.00012 2.84925 R2 2.06739 -0.00001 0.00007 0.00002 0.00009 2.06748 R3 2.07682 -0.00006 -0.00031 -0.00010 -0.00041 2.07641 R4 2.07667 -0.00011 -0.00004 -0.00011 -0.00016 2.07652 R5 2.84860 -0.00017 0.00143 -0.00030 0.00113 2.84973 R6 2.54109 0.00033 0.00031 0.00031 0.00062 2.54171 R7 2.06345 0.00022 0.00079 -0.00018 0.00061 2.06407 R8 2.07678 -0.00023 0.00008 -0.00032 -0.00024 2.07654 R9 2.07518 0.00015 -0.00117 0.00066 -0.00051 2.07467 R10 2.79902 0.00025 0.00183 0.00080 0.00263 2.80165 R11 2.05842 -0.00014 -0.00063 -0.00013 -0.00076 2.05766 R12 3.81615 0.00030 0.00512 0.00068 0.00580 3.82194 R13 2.05883 0.00004 -0.00100 0.00021 -0.00078 2.05805 R14 2.05416 0.00016 0.00046 0.00021 0.00068 2.05484 A1 1.95636 -0.00006 -0.00036 -0.00037 -0.00073 1.95563 A2 1.93286 0.00010 0.00012 0.00082 0.00094 1.93379 A3 1.93889 -0.00019 -0.00155 -0.00050 -0.00205 1.93685 A4 1.88694 0.00000 0.00126 -0.00007 0.00119 1.88813 A5 1.88831 0.00008 -0.00009 -0.00004 -0.00013 1.88818 A6 1.85674 0.00008 0.00074 0.00018 0.00092 1.85766 A7 1.99960 0.00051 0.00786 0.00043 0.00828 2.00788 A8 2.10073 0.00026 0.00417 0.00028 0.00445 2.10517 A9 2.18286 -0.00076 -0.01204 -0.00070 -0.01274 2.17011 A10 1.98964 -0.00062 -0.01041 -0.00019 -0.01060 1.97905 A11 1.93134 -0.00001 0.00398 0.00001 0.00398 1.93532 A12 1.92268 -0.00019 -0.00083 -0.00085 -0.00167 1.92100 A13 1.88459 0.00024 0.00490 0.00059 0.00548 1.89007 A14 1.87439 0.00044 0.00101 0.00027 0.00130 1.87569 A15 1.85543 0.00022 0.00210 0.00022 0.00233 1.85776 A16 2.22026 -0.00102 -0.01361 -0.00076 -0.01436 2.20590 A17 2.06109 0.00050 0.00501 0.00053 0.00554 2.06663 A18 2.00182 0.00052 0.00858 0.00023 0.00882 2.01064 A19 1.94846 -0.00022 0.00406 0.00005 0.00412 1.95258 A20 1.96377 0.00018 0.00173 0.00076 0.00249 1.96627 A21 2.00518 -0.00042 -0.00572 -0.00072 -0.00644 1.99874 A22 1.79345 0.00013 0.00498 0.00010 0.00510 1.79855 A23 1.82052 0.00006 -0.00597 -0.00112 -0.00710 1.81342 A24 1.91564 0.00032 0.00154 0.00090 0.00244 1.91808 D1 3.12742 0.00004 -0.00878 0.00843 -0.00034 3.12708 D2 -0.01461 -0.00004 -0.01111 0.00516 -0.00596 -0.02056 D3 -1.04685 0.00007 -0.00733 0.00866 0.00134 -1.04552 D4 2.09431 -0.00001 -0.00966 0.00538 -0.00428 2.09003 D5 1.01250 0.00011 -0.00731 0.00909 0.00178 1.01428 D6 -2.12953 0.00003 -0.00965 0.00581 -0.00384 -2.13336 D7 3.11881 -0.00001 -0.11513 0.01455 -0.10059 3.01822 D8 -1.03624 -0.00015 -0.11326 0.01520 -0.09805 -1.13429 D9 1.01044 -0.00001 -0.10875 0.01495 -0.09379 0.91665 D10 -0.02233 0.00007 -0.11273 0.01800 -0.09474 -0.11707 D11 2.10581 -0.00007 -0.11086 0.01865 -0.09220 2.01361 D12 -2.13070 0.00008 -0.10635 0.01841 -0.08794 -2.21864 D13 3.11986 0.00003 -0.00922 0.00023 -0.00899 3.11088 D14 -0.02884 0.00001 -0.01101 0.00175 -0.00927 -0.03811 D15 -0.02221 -0.00006 -0.01174 -0.00341 -0.01514 -0.03735 D16 3.11228 -0.00008 -0.01354 -0.00189 -0.01543 3.09685 D17 1.85563 -0.00018 -0.13822 0.00126 -0.13696 1.71867 D18 -2.42153 -0.00005 -0.12818 0.00189 -0.12629 -2.54783 D19 -0.21256 0.00020 -0.12941 0.00319 -0.12622 -0.33878 D20 -1.27906 -0.00017 -0.13646 -0.00022 -0.13667 -1.41574 D21 0.72696 -0.00003 -0.12642 0.00042 -0.12601 0.60095 D22 2.93593 0.00021 -0.12765 0.00172 -0.12594 2.80999 Item Value Threshold Converged? Maximum Force 0.001021 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.413552 0.001800 NO RMS Displacement 0.087159 0.001200 NO Predicted change in Energy=-7.840514D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011014 0.039448 0.056580 2 6 0 0.052716 -0.013413 1.562834 3 6 0 1.428153 -0.181481 2.157837 4 1 0 1.443344 -0.093918 3.246472 5 1 0 1.857047 -1.155458 1.884138 6 1 0 2.108031 0.581323 1.756322 7 6 0 -1.077897 0.092955 2.283575 8 6 0 -1.189625 0.021688 3.760210 9 35 0 -1.278768 1.859992 4.598744 10 1 0 -2.117806 -0.443728 4.088760 11 1 0 -0.343814 -0.450181 4.254509 12 1 0 -2.016073 0.253937 1.754864 13 1 0 -1.009590 0.147341 -0.322502 14 1 0 0.607768 0.881291 -0.320945 15 1 0 0.445007 -0.870267 -0.381064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507758 0.000000 3 C 2.544086 1.508012 0.000000 4 H 3.499253 2.185169 1.092257 0.000000 5 H 2.859302 2.159424 1.098859 1.775942 0.000000 6 H 2.753222 2.148364 1.097870 1.765873 1.759472 7 C 2.479536 1.345017 2.524166 2.705319 3.214340 8 C 3.893421 2.524501 3.075978 2.685110 3.766634 9 Br 5.060552 3.807788 4.177687 3.613351 5.127901 10 H 4.585172 3.358070 4.046117 3.676085 4.600692 11 H 4.241255 2.755561 2.758279 2.082546 3.310568 12 H 2.653160 2.094813 3.494949 3.783314 4.123611 13 H 1.094064 2.169983 3.493249 4.337357 3.845016 14 H 1.098791 2.158055 2.819020 3.791528 3.251375 15 H 1.098846 2.160285 2.808384 3.841668 2.684461 6 7 8 9 10 6 H 0.000000 7 C 3.265982 0.000000 8 C 3.899140 1.482570 0.000000 9 Br 4.602691 2.919380 2.022486 0.000000 10 H 4.934439 2.151309 1.089071 2.504236 0.000000 11 H 3.649176 2.172200 1.087376 2.515858 1.781730 12 H 4.137078 1.088864 2.181369 3.348237 2.438064 13 H 3.772188 2.607539 4.088611 5.217691 4.586582 14 H 2.579885 3.201010 4.541516 5.359124 5.350693 15 H 3.072650 3.216728 4.540678 5.934999 5.170036 11 12 13 14 15 11 H 0.000000 12 H 3.088763 0.000000 13 H 4.663616 2.310805 0.000000 14 H 4.859331 3.403982 1.776100 0.000000 15 H 4.720937 3.447164 1.776178 1.760131 0.000000 Stoichiometry C5H9Br Framework group C1[X(C5H9Br)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.171336 0.784992 -0.494050 2 6 0 -1.974635 0.041433 0.042945 3 6 0 -2.084779 -1.461912 -0.000904 4 1 0 -1.160640 -1.972743 0.278455 5 1 0 -2.887796 -1.815340 0.660718 6 1 0 -2.349759 -1.790778 -1.014291 7 6 0 -0.905533 0.710524 0.510286 8 6 0 0.317785 0.113583 1.097797 9 35 0 1.821649 -0.002103 -0.249593 10 1 0 0.744515 0.726337 1.890584 11 1 0 0.198560 -0.910038 1.444744 12 1 0 -0.911439 1.798099 0.457650 13 1 0 -3.045574 1.869647 -0.425621 14 1 0 -3.351194 0.526427 -1.546731 15 1 0 -4.083402 0.510278 0.053791 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3986354 0.8791327 0.8449147 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 259 primitive gaussians, 123 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 380.0655248338 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 7.53D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/402267/Gau-20261.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996615 0.081687 -0.001252 -0.009219 Ang= 9.43 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30206721. 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) = -2767.64885540 A.U. after 12 cycles NFock= 12 Conv=0.47D-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 0.000059032 0.000005018 0.000020538 2 6 0.000308139 -0.000049582 0.000188003 3 6 -0.000155919 -0.000082200 -0.000023286 4 1 0.000205683 0.000022727 -0.000290423 5 1 0.000010908 0.000023973 -0.000071698 6 1 -0.000034114 0.000037894 0.000030151 7 6 -0.000179897 -0.000127147 0.000332548 8 6 0.000141627 -0.000078684 -0.000061288 9 35 -0.000123225 0.000140149 0.000010589 10 1 0.000049219 0.000051238 -0.000107155 11 1 -0.000301221 -0.000012220 0.000001500 12 1 0.000036907 0.000098864 -0.000002148 13 1 0.000004245 -0.000005357 0.000021993 14 1 -0.000025701 -0.000010427 -0.000036101 15 1 0.000004318 -0.000014246 -0.000013223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332548 RMS 0.000120224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000981214 RMS 0.000237870 Search for a local minimum. Step number 14 out of a maximum of 70 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 7 8 9 10 11 12 13 14 DE= 1.86D-05 DEPred=-7.84D-06 R=-2.37D+00 Trust test=-2.37D+00 RLast= 3.96D-01 DXMaxT set to 7.14D-01 ITU= -1 0 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00004 0.00149 0.00311 0.01280 0.01876 Eigenvalues --- 0.02968 0.05143 0.06506 0.06744 0.06929 Eigenvalues --- 0.07167 0.07237 0.11397 0.14746 0.15992 Eigenvalues --- 0.16075 0.16128 0.16154 0.16367 0.16625 Eigenvalues --- 0.16728 0.17514 0.22937 0.23904 0.26202 Eigenvalues --- 0.27031 0.29309 0.31944 0.33845 0.34481 Eigenvalues --- 0.34757 0.34814 0.34843 0.34863 0.34928 Eigenvalues --- 0.34977 0.37848 0.43367 0.78661 Eigenvalue 1 is 3.99D-05 Eigenvector: D11 D12 D10 D8 D9 1 -0.34968 -0.34530 -0.34503 -0.30459 -0.30021 D7 D19 D22 D17 D18 1 -0.29994 -0.21835 -0.20055 -0.19072 -0.18523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.10924635D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86881 0.66312 -0.43631 -0.79776 0.70214 Iteration 1 RMS(Cart)= 0.04488004 RMS(Int)= 0.00113582 Iteration 2 RMS(Cart)= 0.00116404 RMS(Int)= 0.00000782 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84925 0.00001 0.00078 0.00008 0.00086 2.85011 R2 2.06748 -0.00001 -0.00006 0.00000 -0.00006 2.06742 R3 2.07641 -0.00001 0.00010 -0.00009 0.00001 2.07643 R4 2.07652 0.00001 -0.00008 0.00006 -0.00003 2.07649 R5 2.84973 -0.00012 -0.00079 0.00009 -0.00071 2.84902 R6 2.54171 0.00041 0.00038 -0.00002 0.00036 2.54207 R7 2.06407 -0.00029 -0.00039 0.00010 -0.00029 2.06377 R8 2.07654 0.00000 -0.00027 -0.00004 -0.00030 2.07624 R9 2.07467 0.00000 0.00055 -0.00008 0.00047 2.07514 R10 2.80165 -0.00014 -0.00094 -0.00013 -0.00107 2.80058 R11 2.05766 -0.00002 0.00012 -0.00003 0.00009 2.05774 R12 3.82194 0.00013 -0.00155 0.00058 -0.00097 3.82098 R13 2.05805 -0.00009 0.00036 -0.00007 0.00029 2.05834 R14 2.05484 -0.00022 -0.00042 -0.00003 -0.00045 2.05439 A1 1.95563 -0.00005 -0.00010 0.00000 -0.00010 1.95553 A2 1.93379 0.00006 -0.00015 0.00025 0.00010 1.93390 A3 1.93685 0.00002 0.00061 -0.00033 0.00027 1.93712 A4 1.88813 -0.00002 -0.00054 0.00016 -0.00038 1.88775 A5 1.88818 0.00000 0.00020 -0.00013 0.00007 1.88825 A6 1.85766 -0.00002 -0.00003 0.00006 0.00003 1.85769 A7 2.00788 -0.00049 -0.00377 0.00012 -0.00365 2.00423 A8 2.10517 -0.00049 -0.00252 -0.00022 -0.00274 2.10243 A9 2.17011 0.00098 0.00629 0.00010 0.00639 2.17651 A10 1.97905 0.00032 0.00393 -0.00017 0.00377 1.98281 A11 1.93532 -0.00007 -0.00169 -0.00024 -0.00193 1.93339 A12 1.92100 -0.00012 -0.00044 0.00019 -0.00024 1.92076 A13 1.89007 -0.00004 -0.00203 -0.00019 -0.00223 1.88784 A14 1.87569 -0.00013 0.00030 0.00027 0.00059 1.87628 A15 1.85776 0.00001 -0.00030 0.00017 -0.00013 1.85763 A16 2.20590 0.00089 0.00600 0.00003 0.00603 2.21193 A17 2.06663 -0.00046 -0.00232 0.00006 -0.00226 2.06437 A18 2.01064 -0.00043 -0.00369 -0.00009 -0.00378 2.00686 A19 1.95258 -0.00008 -0.00368 0.00024 -0.00344 1.94914 A20 1.96627 -0.00022 -0.00046 0.00000 -0.00046 1.96581 A21 1.99874 0.00027 0.00266 -0.00020 0.00246 2.00120 A22 1.79855 -0.00001 -0.00221 -0.00037 -0.00258 1.79598 A23 1.81342 0.00009 0.00303 0.00004 0.00308 1.81650 A24 1.91808 -0.00007 0.00033 0.00029 0.00062 1.91870 D1 3.12708 -0.00001 0.00908 -0.00085 0.00821 3.13529 D2 -0.02056 -0.00001 0.00954 -0.00076 0.00879 -0.01177 D3 -1.04552 -0.00002 0.00821 -0.00047 0.00773 -1.03779 D4 2.09003 -0.00002 0.00867 -0.00038 0.00831 2.09833 D5 1.01428 0.00001 0.00847 -0.00045 0.00800 1.02228 D6 -2.13336 0.00001 0.00892 -0.00036 0.00858 -2.12479 D7 3.01822 -0.00004 0.04799 0.00102 0.04899 3.06721 D8 -1.13429 0.00009 0.04687 0.00047 0.04734 -1.08695 D9 0.91665 -0.00001 0.04519 0.00065 0.04585 0.96249 D10 -0.11707 -0.00003 0.04750 0.00092 0.04842 -0.06864 D11 2.01361 0.00010 0.04638 0.00037 0.04677 2.06038 D12 -2.21864 0.00000 0.04470 0.00056 0.04528 -2.17336 D13 3.11088 0.00002 0.00547 -0.00060 0.00488 3.11576 D14 -0.03811 -0.00003 0.00462 -0.00038 0.00426 -0.03385 D15 -0.03735 0.00000 0.00599 -0.00050 0.00548 -0.03187 D16 3.09685 -0.00004 0.00514 -0.00028 0.00485 3.10170 D17 1.71867 0.00015 0.07021 0.00114 0.07136 1.79003 D18 -2.54783 -0.00006 0.06476 0.00083 0.06558 -2.48224 D19 -0.33878 -0.00010 0.06710 0.00105 0.06816 -0.27062 D20 -1.41574 0.00019 0.07104 0.00092 0.07196 -1.34377 D21 0.60095 -0.00001 0.06558 0.00061 0.06618 0.66714 D22 2.80999 -0.00006 0.06793 0.00083 0.06876 2.87875 Item Value Threshold Converged? Maximum Force 0.000981 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.213405 0.001800 NO RMS Displacement 0.044853 0.001200 NO Predicted change in Energy=-1.964227D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009358 0.040571 0.060582 2 6 0 0.058737 -0.016067 1.566922 3 6 0 1.437036 -0.202587 2.148711 4 1 0 1.459585 -0.167068 3.240002 5 1 0 1.868956 -1.160631 1.828188 6 1 0 2.111122 0.581377 1.778753 7 6 0 -1.068665 0.102536 2.291130 8 6 0 -1.185083 0.036975 3.767098 9 35 0 -1.391698 1.875716 4.582402 10 1 0 -2.088182 -0.476851 4.093907 11 1 0 -0.317724 -0.380405 4.272423 12 1 0 -2.005746 0.271649 1.762920 13 1 0 -1.010992 0.170262 -0.312202 14 1 0 0.620765 0.870911 -0.318989 15 1 0 0.422036 -0.876860 -0.381513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508213 0.000000 3 C 2.541195 1.507639 0.000000 4 H 3.500712 2.187321 1.092102 0.000000 5 H 2.832918 2.157586 1.098698 1.774252 0.000000 6 H 2.768031 2.148044 1.098117 1.766330 1.759454 7 C 2.478168 1.345206 2.528224 2.713870 3.231025 8 C 3.894222 2.527979 3.090643 2.704391 3.810615 9 Br 5.077162 3.843921 4.271292 3.755638 5.238030 10 H 4.575490 3.347722 4.035613 3.662208 4.610855 11 H 4.245445 2.755758 2.760608 2.066454 3.371143 12 H 2.648017 2.093630 3.496639 3.792462 4.131465 13 H 1.094030 2.170287 3.491124 4.340011 3.827094 14 H 1.098798 2.158533 2.812159 3.800979 3.208662 15 H 1.098831 2.160868 2.808363 3.833495 2.656480 6 7 8 9 10 6 H 0.000000 7 C 3.256203 0.000000 8 C 3.887783 1.482003 0.000000 9 Br 4.669636 2.915210 2.021974 0.000000 10 H 4.910594 2.150607 1.089224 2.501657 0.000000 11 H 3.611469 2.173169 1.087138 2.517854 1.782046 12 H 4.128533 1.088911 2.178369 3.301450 2.449602 13 H 3.780040 2.604851 4.085188 5.197179 4.581800 14 H 2.589501 3.202701 4.544518 5.392892 5.350562 15 H 3.105836 3.213164 4.541905 5.958755 5.146901 11 12 13 14 15 11 H 0.000000 12 H 3.093897 0.000000 13 H 4.669330 2.303464 0.000000 14 H 4.850528 3.404706 1.775834 0.000000 15 H 4.738442 3.436829 1.776186 1.760144 0.000000 Stoichiometry C5H9Br Framework group C1[X(C5H9Br)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.160806 0.867262 -0.430850 2 6 0 -1.991087 0.042527 0.044833 3 6 0 -2.165995 -1.447782 -0.101316 4 1 0 -1.280429 -2.021718 0.179856 5 1 0 -3.010756 -1.802347 0.505149 6 1 0 -2.404863 -1.698433 -1.143419 7 6 0 -0.895237 0.639441 0.547213 8 6 0 0.314043 -0.031462 1.080005 9 35 0 1.841969 0.021915 -0.243238 10 1 0 0.727366 0.478101 1.949441 11 1 0 0.187902 -1.089488 1.295734 12 1 0 -0.865161 1.727698 0.569978 13 1 0 -2.988231 1.939418 -0.298179 14 1 0 -3.361941 0.681876 -1.495056 15 1 0 -4.078317 0.597958 0.110518 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4562735 0.8650341 0.8303767 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 259 primitive gaussians, 123 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 378.8984399046 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 7.54D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/402267/Gau-20261.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998978 -0.044936 0.000784 0.004749 Ang= -5.18 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30206623. 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) = -2767.64888211 A.U. after 12 cycles NFock= 12 Conv=0.40D-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 0.000015102 -0.000003177 -0.000039604 2 6 0.000098243 0.000037460 0.000111859 3 6 -0.000028305 -0.000005807 -0.000019547 4 1 0.000090845 -0.000016090 -0.000056826 5 1 0.000016579 -0.000000202 -0.000033776 6 1 -0.000063049 0.000002979 -0.000003860 7 6 -0.000068136 -0.000047933 0.000124581 8 6 0.000036219 -0.000055244 -0.000045927 9 35 -0.000065186 0.000072225 0.000001218 10 1 0.000028366 0.000038420 -0.000035415 11 1 -0.000086783 -0.000006227 -0.000018886 12 1 0.000011285 0.000019435 -0.000008141 13 1 0.000005173 -0.000010885 0.000018158 14 1 0.000002411 -0.000016329 0.000010097 15 1 0.000007236 -0.000008624 -0.000003930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124581 RMS 0.000045988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398191 RMS 0.000089889 Search for a local minimum. Step number 15 out of a maximum of 70 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 10 11 12 13 14 15 DE= -2.67D-05 DEPred=-1.96D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 1.2000D+00 6.1728D-01 Trust test= 1.36D+00 RLast= 2.06D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 0 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00025 0.00052 0.00240 0.01434 0.01808 Eigenvalues --- 0.03039 0.05218 0.06070 0.06727 0.06960 Eigenvalues --- 0.07014 0.07261 0.11078 0.13196 0.15890 Eigenvalues --- 0.15994 0.16093 0.16190 0.16372 0.16535 Eigenvalues --- 0.16628 0.16982 0.21427 0.22990 0.26131 Eigenvalues --- 0.27344 0.28302 0.31737 0.33026 0.34375 Eigenvalues --- 0.34679 0.34778 0.34819 0.34844 0.34865 Eigenvalues --- 0.34961 0.35216 0.42881 0.79176 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.17696346D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98573 0.09759 0.33424 -0.39305 -0.02450 Iteration 1 RMS(Cart)= 0.02653947 RMS(Int)= 0.00039446 Iteration 2 RMS(Cart)= 0.00040698 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85011 0.00001 0.00038 0.00011 0.00049 2.85060 R2 2.06742 -0.00001 -0.00003 -0.00002 -0.00005 2.06737 R3 2.07643 -0.00001 0.00005 -0.00009 -0.00004 2.07639 R4 2.07649 0.00001 -0.00005 0.00004 -0.00001 2.07648 R5 2.84902 -0.00003 -0.00031 0.00001 -0.00030 2.84872 R6 2.54207 0.00013 0.00019 -0.00005 0.00013 2.54220 R7 2.06377 -0.00006 -0.00020 0.00019 -0.00001 2.06377 R8 2.07624 0.00002 -0.00018 0.00005 -0.00012 2.07611 R9 2.07514 -0.00004 0.00041 -0.00022 0.00019 2.07533 R10 2.80058 -0.00009 -0.00029 -0.00035 -0.00065 2.79993 R11 2.05774 0.00000 0.00007 -0.00001 0.00006 2.05780 R12 3.82098 0.00007 -0.00109 0.00053 -0.00056 3.82041 R13 2.05834 -0.00005 0.00025 -0.00010 0.00015 2.05849 R14 2.05439 -0.00007 -0.00019 0.00001 -0.00018 2.05421 A1 1.95553 -0.00002 -0.00008 -0.00001 -0.00009 1.95544 A2 1.93390 -0.00001 -0.00009 -0.00002 -0.00011 1.93378 A3 1.93712 0.00001 0.00032 -0.00020 0.00012 1.93724 A4 1.88775 0.00002 -0.00023 0.00020 -0.00003 1.88771 A5 1.88825 0.00001 0.00011 -0.00001 0.00009 1.88835 A6 1.85769 0.00000 -0.00003 0.00006 0.00003 1.85771 A7 2.00423 -0.00022 -0.00211 -0.00005 -0.00215 2.00208 A8 2.10243 -0.00018 -0.00126 -0.00019 -0.00146 2.10098 A9 2.17651 0.00040 0.00337 0.00024 0.00361 2.18012 A10 1.98281 0.00016 0.00240 0.00003 0.00243 1.98525 A11 1.93339 -0.00003 -0.00106 -0.00014 -0.00120 1.93219 A12 1.92076 -0.00011 -0.00019 -0.00027 -0.00046 1.92030 A13 1.88784 -0.00003 -0.00126 -0.00013 -0.00139 1.88645 A14 1.87628 -0.00002 0.00015 0.00044 0.00059 1.87688 A15 1.85763 0.00002 -0.00019 0.00009 -0.00010 1.85754 A16 2.21193 0.00029 0.00332 -0.00023 0.00310 2.21503 A17 2.06437 -0.00016 -0.00116 0.00006 -0.00110 2.06327 A18 2.00686 -0.00014 -0.00216 0.00016 -0.00200 2.00486 A19 1.94914 -0.00005 -0.00195 -0.00003 -0.00198 1.94716 A20 1.96581 -0.00005 0.00005 -0.00003 0.00002 1.96582 A21 2.00120 0.00007 0.00111 -0.00010 0.00101 2.00221 A22 1.79598 -0.00001 -0.00120 -0.00030 -0.00149 1.79448 A23 1.81650 0.00006 0.00163 0.00010 0.00174 1.81823 A24 1.91870 -0.00001 0.00019 0.00035 0.00053 1.91923 D1 3.13529 0.00000 0.00669 -0.00074 0.00594 3.14123 D2 -0.01177 0.00000 0.00720 -0.00066 0.00654 -0.00523 D3 -1.03779 0.00000 0.00627 -0.00051 0.00576 -1.03203 D4 2.09833 0.00000 0.00678 -0.00043 0.00636 2.10469 D5 1.02228 0.00000 0.00638 -0.00058 0.00579 1.02807 D6 -2.12479 0.00000 0.00689 -0.00050 0.00640 -2.11839 D7 3.06721 0.00000 0.03065 0.00191 0.03256 3.09978 D8 -1.08695 0.00006 0.02994 0.00167 0.03160 -1.05535 D9 0.96249 0.00000 0.02894 0.00153 0.03047 0.99296 D10 -0.06864 0.00000 0.03012 0.00183 0.03195 -0.03669 D11 2.06038 0.00005 0.02940 0.00158 0.03098 2.09136 D12 -2.17336 -0.00001 0.02841 0.00144 0.02986 -2.14351 D13 3.11576 0.00002 0.00251 0.00040 0.00292 3.11867 D14 -0.03385 0.00001 0.00314 -0.00045 0.00269 -0.03116 D15 -0.03187 0.00003 0.00307 0.00049 0.00356 -0.02831 D16 3.10170 0.00001 0.00370 -0.00036 0.00334 3.10504 D17 1.79003 0.00006 0.04130 -0.00077 0.04053 1.83056 D18 -2.48224 -0.00002 0.03857 -0.00118 0.03739 -2.44485 D19 -0.27062 -0.00003 0.03983 -0.00081 0.03902 -0.23161 D20 -1.34377 0.00008 0.04069 0.00006 0.04075 -1.30302 D21 0.66714 -0.00001 0.03796 -0.00035 0.03761 0.70474 D22 2.87875 -0.00001 0.03922 0.00002 0.03924 2.91799 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.120685 0.001800 NO RMS Displacement 0.026523 0.001200 NO Predicted change in Energy=-8.318048D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008442 0.040753 0.062897 2 6 0 0.061931 -0.017520 1.569296 3 6 0 1.441682 -0.214509 2.143732 4 1 0 1.467842 -0.212966 3.235516 5 1 0 1.876845 -1.160528 1.793486 6 1 0 2.111408 0.583182 1.795546 7 6 0 -1.063606 0.108114 2.295348 8 6 0 -1.182196 0.046457 3.770969 9 35 0 -1.455561 1.882514 4.571803 10 1 0 -2.069431 -0.494339 4.097985 11 1 0 -0.303424 -0.338716 4.281914 12 1 0 -2.000176 0.281256 1.767471 13 1 0 -1.011317 0.184087 -0.306412 14 1 0 0.629361 0.863362 -0.318009 15 1 0 0.407705 -0.881622 -0.381209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508474 0.000000 3 C 2.539530 1.507480 0.000000 4 H 3.501390 2.188853 1.092098 0.000000 5 H 2.815839 2.156535 1.098632 1.773304 0.000000 6 H 2.778267 2.147647 1.098215 1.766789 1.759417 7 C 2.477431 1.345277 2.530522 2.719419 3.241539 8 C 3.894541 2.529686 3.098505 2.716010 3.837314 9 Br 5.085826 3.863673 4.322852 3.837055 5.299442 10 H 4.570100 3.341307 4.028067 3.651757 4.618184 11 H 4.247512 2.755894 2.762724 2.061104 3.408992 12 H 2.645366 2.093043 3.497677 3.798232 4.136510 13 H 1.094002 2.170434 3.489884 4.341559 3.815632 14 H 1.098780 2.158669 2.807462 3.806452 3.179743 15 H 1.098826 2.161181 2.808822 3.827753 2.639216 6 7 8 9 10 6 H 0.000000 7 C 3.249031 0.000000 8 C 3.877911 1.481661 0.000000 9 Br 4.703099 2.912794 2.021676 0.000000 10 H 4.893025 2.150380 1.089306 2.500154 0.000000 11 H 3.586549 2.173471 1.087043 2.518992 1.782366 12 H 4.122750 1.088943 2.176747 3.274892 2.457162 13 H 3.785355 2.603395 4.083280 5.184495 4.580238 14 H 2.596551 3.204087 4.546297 5.412563 5.350499 15 H 3.128341 3.210654 4.541993 5.970305 5.133165 11 12 13 14 15 11 H 0.000000 12 H 3.096088 0.000000 13 H 4.671956 2.299625 0.000000 14 H 4.845036 3.406250 1.775774 0.000000 15 H 4.748176 3.430307 1.776220 1.760141 0.000000 Stoichiometry C5H9Br Framework group C1[X(C5H9Br)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.154445 0.908650 -0.394713 2 6 0 -2.000030 0.043303 0.045736 3 6 0 -2.210972 -1.436416 -0.150300 4 1 0 -1.350195 -2.044953 0.135048 5 1 0 -3.080211 -1.784381 0.424448 6 1 0 -2.431011 -1.648418 -1.205153 7 6 0 -0.889681 0.601081 0.561273 8 6 0 0.311676 -0.106988 1.061973 9 35 0 1.853165 0.033982 -0.238454 10 1 0 0.717085 0.343666 1.967037 11 1 0 0.181838 -1.176593 1.206016 12 1 0 -0.839686 1.687179 0.622017 13 1 0 -2.955420 1.972144 -0.232816 14 1 0 -3.369227 0.759056 -1.461862 15 1 0 -4.073234 0.645141 0.147329 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4926349 0.8576884 0.8222473 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 259 primitive gaussians, 123 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 378.2861143491 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 7.54D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/402267/Gau-20261.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999730 -0.023065 0.000311 0.002634 Ang= -2.66 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30206467. 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) = -2767.64888815 A.U. after 11 cycles NFock= 11 Conv=0.24D-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 0.000007489 -0.000004341 -0.000024117 2 6 -0.000026654 0.000006936 0.000036644 3 6 0.000010825 0.000034749 -0.000014197 4 1 -0.000004902 -0.000007810 0.000004550 5 1 -0.000000985 -0.000001167 0.000005233 6 1 -0.000002368 0.000003033 0.000012054 7 6 0.000015854 0.000014848 -0.000032854 8 6 0.000013322 -0.000035590 -0.000020290 9 35 -0.000003299 0.000008088 0.000017737 10 1 -0.000012805 0.000004338 0.000015788 11 1 0.000004061 0.000011107 0.000003806 12 1 0.000001342 -0.000017896 -0.000011854 13 1 0.000003834 -0.000008755 0.000002434 14 1 -0.000012773 -0.000003555 0.000001825 15 1 0.000007060 -0.000003986 0.000003242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036644 RMS 0.000014742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036481 RMS 0.000012379 Search for a local minimum. Step number 16 out of a maximum of 70 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 11 12 13 14 15 16 DE= -6.04D-06 DEPred=-8.32D-06 R= 7.26D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 1.2000D+00 3.7179D-01 Trust test= 7.26D-01 RLast= 1.24D-01 DXMaxT set to 7.14D-01 ITU= 1 1 -1 0 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00041 0.00083 0.00249 0.01412 0.01850 Eigenvalues --- 0.03069 0.05191 0.06069 0.06723 0.06942 Eigenvalues --- 0.07041 0.07247 0.11241 0.13607 0.15853 Eigenvalues --- 0.15998 0.16103 0.16173 0.16405 0.16557 Eigenvalues --- 0.16617 0.16973 0.21640 0.22992 0.26089 Eigenvalues --- 0.27163 0.28181 0.31842 0.32701 0.34346 Eigenvalues --- 0.34675 0.34792 0.34818 0.34843 0.34864 Eigenvalues --- 0.34958 0.35242 0.42427 0.79972 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.35060228D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.61815 0.11468 0.24981 0.17761 -0.16025 Iteration 1 RMS(Cart)= 0.00854993 RMS(Int)= 0.00004559 Iteration 2 RMS(Cart)= 0.00004663 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85060 0.00002 -0.00027 0.00007 -0.00020 2.85041 R2 2.06737 0.00000 0.00002 -0.00001 0.00001 2.06738 R3 2.07639 -0.00001 0.00005 -0.00004 0.00000 2.07640 R4 2.07648 0.00000 0.00000 0.00000 0.00000 2.07648 R5 2.84872 0.00000 0.00014 -0.00011 0.00002 2.84875 R6 2.54220 -0.00003 -0.00010 0.00001 -0.00009 2.54212 R7 2.06377 0.00000 -0.00002 -0.00004 -0.00006 2.06371 R8 2.07611 0.00000 0.00007 -0.00003 0.00005 2.07616 R9 2.07533 -0.00001 -0.00002 0.00005 0.00003 2.07535 R10 2.79993 0.00002 0.00030 0.00008 0.00038 2.80032 R11 2.05780 0.00000 0.00001 -0.00001 0.00000 2.05780 R12 3.82041 0.00002 -0.00020 0.00030 0.00010 3.82051 R13 2.05849 0.00001 -0.00001 0.00002 0.00001 2.05850 R14 2.05421 0.00000 0.00008 0.00003 0.00011 2.05432 A1 1.95544 0.00000 0.00006 -0.00008 -0.00002 1.95542 A2 1.93378 0.00000 -0.00007 0.00021 0.00014 1.93393 A3 1.93724 0.00000 0.00010 -0.00014 -0.00004 1.93720 A4 1.88771 0.00000 -0.00002 -0.00002 -0.00005 1.88766 A5 1.88835 0.00000 -0.00001 -0.00002 -0.00003 1.88832 A6 1.85771 0.00000 -0.00007 0.00005 -0.00002 1.85770 A7 2.00208 0.00001 0.00061 0.00003 0.00064 2.00272 A8 2.10098 0.00001 0.00060 -0.00004 0.00056 2.10153 A9 2.18012 -0.00002 -0.00121 0.00001 -0.00120 2.17892 A10 1.98525 -0.00001 -0.00054 0.00000 -0.00054 1.98470 A11 1.93219 -0.00001 0.00038 -0.00008 0.00031 1.93249 A12 1.92030 0.00002 0.00025 -0.00010 0.00014 1.92044 A13 1.88645 0.00000 0.00039 0.00007 0.00046 1.88691 A14 1.87688 0.00000 -0.00038 0.00006 -0.00031 1.87657 A15 1.85754 0.00000 -0.00010 0.00006 -0.00004 1.85750 A16 2.21503 -0.00004 -0.00087 -0.00007 -0.00094 2.21409 A17 2.06327 0.00001 0.00033 -0.00002 0.00031 2.06358 A18 2.00486 0.00003 0.00055 0.00009 0.00063 2.00549 A19 1.94716 0.00003 0.00072 0.00021 0.00094 1.94809 A20 1.96582 0.00002 0.00003 0.00000 0.00003 1.96585 A21 2.00221 -0.00001 -0.00033 0.00001 -0.00032 2.00189 A22 1.79448 -0.00002 0.00057 -0.00014 0.00043 1.79491 A23 1.81823 -0.00002 -0.00053 -0.00026 -0.00078 1.81745 A24 1.91923 0.00000 -0.00040 0.00015 -0.00025 1.91898 D1 3.14123 -0.00001 -0.00185 -0.00039 -0.00224 3.13899 D2 -0.00523 0.00000 -0.00177 -0.00090 -0.00267 -0.00790 D3 -1.03203 -0.00001 -0.00189 -0.00032 -0.00221 -1.03425 D4 2.10469 0.00000 -0.00180 -0.00084 -0.00264 2.10205 D5 1.02807 0.00000 -0.00196 -0.00021 -0.00217 1.02590 D6 -2.11839 0.00000 -0.00187 -0.00072 -0.00259 -2.12098 D7 3.09978 0.00001 -0.00930 0.00390 -0.00540 3.09438 D8 -1.05535 0.00000 -0.00889 0.00393 -0.00496 -1.06031 D9 0.99296 0.00001 -0.00863 0.00390 -0.00473 0.98823 D10 -0.03669 0.00001 -0.00940 0.00444 -0.00496 -0.04165 D11 2.09136 -0.00001 -0.00900 0.00448 -0.00452 2.08684 D12 -2.14351 0.00000 -0.00873 0.00444 -0.00429 -2.14780 D13 3.11867 -0.00001 -0.00104 0.00002 -0.00102 3.11766 D14 -0.03116 0.00000 -0.00055 0.00003 -0.00052 -0.03168 D15 -0.02831 0.00000 -0.00093 -0.00055 -0.00148 -0.02979 D16 3.10504 0.00000 -0.00044 -0.00054 -0.00098 3.10406 D17 1.83056 -0.00001 -0.01234 -0.00218 -0.01452 1.81604 D18 -2.44485 0.00000 -0.01114 -0.00222 -0.01336 -2.45822 D19 -0.23161 0.00000 -0.01196 -0.00201 -0.01397 -0.24557 D20 -1.30302 -0.00001 -0.01282 -0.00218 -0.01501 -1.31803 D21 0.70474 -0.00001 -0.01162 -0.00222 -0.01385 0.69089 D22 2.91799 0.00000 -0.01244 -0.00201 -0.01445 2.90354 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.043755 0.001800 NO RMS Displacement 0.008553 0.001200 NO Predicted change in Energy=-9.606623D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008749 0.039936 0.062097 2 6 0 0.060776 -0.017283 1.568483 3 6 0 1.440046 -0.210453 2.145402 4 1 0 1.464525 -0.202667 3.237167 5 1 0 1.876421 -1.157991 1.800737 6 1 0 2.109741 0.585879 1.794017 7 6 0 -1.065343 0.106388 2.293884 8 6 0 -1.183356 0.043890 3.769718 9 35 0 -1.432407 1.881311 4.575476 10 1 0 -2.076572 -0.486969 4.096760 11 1 0 -0.308724 -0.352930 4.278969 12 1 0 -2.002102 0.277771 1.765768 13 1 0 -1.011264 0.178240 -0.308444 14 1 0 0.626185 0.865222 -0.318685 15 1 0 0.412829 -0.880818 -0.381016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508370 0.000000 3 C 2.539973 1.507493 0.000000 4 H 3.501315 2.188465 1.092067 0.000000 5 H 2.818883 2.156785 1.098656 1.773593 0.000000 6 H 2.777007 2.147772 1.098229 1.766576 1.759423 7 C 2.477693 1.345230 2.529705 2.717632 3.239726 8 C 3.894558 2.529238 3.096019 2.712135 3.831924 9 Br 5.083128 3.856976 4.304849 3.811332 5.280613 10 H 4.572166 3.343807 4.031236 3.655009 4.620405 11 H 4.247016 2.756071 2.762356 2.062121 3.400679 12 H 2.646240 2.093190 3.497266 3.796490 4.135889 13 H 1.094009 2.170335 3.490180 4.341195 3.817445 14 H 1.098781 2.158682 2.809123 3.806216 3.185661 15 H 1.098825 2.161060 2.808442 3.828471 2.641775 6 7 8 9 10 6 H 0.000000 7 C 3.249759 0.000000 8 C 3.878355 1.481863 0.000000 9 Br 4.686307 2.913889 2.021729 0.000000 10 H 4.896820 2.150585 1.089312 2.500573 0.000000 11 H 3.592398 2.173479 1.087099 2.518414 1.782260 12 H 4.123468 1.088943 2.177352 3.284867 2.454363 13 H 3.785127 2.603881 4.084001 5.189459 4.580742 14 H 2.596629 3.203532 4.545775 5.405835 5.350652 15 H 3.124336 3.211643 4.542189 5.966662 5.138356 11 12 13 14 15 11 H 0.000000 12 H 3.095399 0.000000 13 H 4.671195 2.300874 0.000000 14 H 4.847306 3.405575 1.775751 0.000000 15 H 4.744973 3.432623 1.776207 1.760131 0.000000 Stoichiometry C5H9Br Framework group C1[X(C5H9Br)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.156961 0.894081 -0.407713 2 6 0 -1.997020 0.043015 0.045502 3 6 0 -2.195199 -1.440677 -0.133153 4 1 0 -1.327882 -2.037680 0.156605 5 1 0 -3.059828 -1.790133 0.447658 6 1 0 -2.415729 -1.666818 -1.184977 7 6 0 -0.891761 0.614747 0.556551 8 6 0 0.312635 -0.080113 1.068916 9 35 0 1.849334 0.029702 -0.240238 10 1 0 0.720983 0.391910 1.961692 11 1 0 0.184268 -1.146169 1.238712 12 1 0 -0.849079 1.701812 0.604135 13 1 0 -2.967422 1.960790 -0.255850 14 1 0 -3.366749 0.732033 -1.474038 15 1 0 -4.075428 0.628341 0.133782 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4799759 0.8601443 0.8250295 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 259 primitive gaussians, 123 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 378.4896792058 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 7.54D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/402267/Gau-20261.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.008187 -0.000071 -0.000931 Ang= 0.94 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30206522. 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) = -2767.64888731 A.U. after 10 cycles NFock= 10 Conv=0.63D-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 -0.000006803 0.000000885 -0.000042975 2 6 0.000048974 0.000006799 0.000078830 3 6 0.000044858 0.000028488 -0.000053087 4 1 0.000016096 -0.000008449 0.000008938 5 1 -0.000002950 0.000004906 0.000004431 6 1 -0.000034414 -0.000005459 0.000002792 7 6 -0.000071966 -0.000033901 0.000075169 8 6 0.000028915 -0.000073850 -0.000042322 9 35 -0.000030282 0.000052888 0.000001848 10 1 0.000021485 0.000024310 -0.000024547 11 1 -0.000032346 0.000006393 -0.000025017 12 1 0.000011194 0.000012662 -0.000004898 13 1 0.000002375 -0.000005002 0.000004901 14 1 0.000000259 -0.000005287 0.000010887 15 1 0.000004606 -0.000005383 0.000005050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078830 RMS 0.000031837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135347 RMS 0.000030891 Search for a local minimum. Step number 17 out of a maximum of 70 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 11 12 13 14 15 16 17 DE= 8.37D-07 DEPred=-9.61D-08 R=-8.72D+00 Trust test=-8.72D+00 RLast= 3.74D-02 DXMaxT set to 3.57D-01 ITU= -1 1 1 -1 0 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00042 0.00107 0.00247 0.01430 0.01837 Eigenvalues --- 0.03040 0.05174 0.05888 0.06735 0.06956 Eigenvalues --- 0.07021 0.07238 0.11220 0.13209 0.15865 Eigenvalues --- 0.16004 0.16114 0.16175 0.16441 0.16526 Eigenvalues --- 0.16616 0.16983 0.21780 0.22876 0.26015 Eigenvalues --- 0.27543 0.28721 0.31803 0.32982 0.34407 Eigenvalues --- 0.34698 0.34818 0.34839 0.34843 0.34898 Eigenvalues --- 0.34950 0.35229 0.42673 0.80279 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.13037172D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80526 0.40599 -0.19427 0.00215 -0.01913 Iteration 1 RMS(Cart)= 0.00608612 RMS(Int)= 0.00002079 Iteration 2 RMS(Cart)= 0.00002143 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85041 0.00002 0.00016 0.00004 0.00020 2.85061 R2 2.06738 0.00000 -0.00001 0.00000 -0.00002 2.06736 R3 2.07640 -0.00001 -0.00002 -0.00001 -0.00003 2.07636 R4 2.07648 0.00000 -0.00001 0.00001 0.00000 2.07648 R5 2.84875 0.00000 -0.00006 0.00003 -0.00003 2.84872 R6 2.54212 0.00005 0.00006 0.00000 0.00006 2.54218 R7 2.06371 0.00001 0.00002 0.00005 0.00007 2.06378 R8 2.07616 0.00000 -0.00004 0.00000 -0.00005 2.07611 R9 2.07535 -0.00003 0.00003 -0.00006 -0.00003 2.07532 R10 2.80032 -0.00008 -0.00018 -0.00018 -0.00036 2.79996 R11 2.05780 -0.00001 0.00000 -0.00001 -0.00001 2.05780 R12 3.82051 0.00005 -0.00004 0.00028 0.00024 3.82075 R13 2.05850 -0.00004 0.00002 -0.00005 -0.00003 2.05847 R14 2.05432 -0.00004 -0.00005 -0.00005 -0.00011 2.05421 A1 1.95542 0.00000 -0.00003 0.00002 -0.00001 1.95541 A2 1.93393 -0.00001 -0.00003 -0.00004 -0.00007 1.93386 A3 1.93720 0.00000 0.00000 -0.00003 -0.00003 1.93716 A4 1.88766 0.00001 0.00002 0.00001 0.00003 1.88769 A5 1.88832 0.00001 0.00002 0.00002 0.00004 1.88836 A6 1.85770 0.00001 0.00003 0.00003 0.00005 1.85775 A7 2.00272 -0.00006 -0.00048 -0.00002 -0.00051 2.00221 A8 2.10153 -0.00007 -0.00038 -0.00007 -0.00045 2.10108 A9 2.17892 0.00014 0.00086 0.00010 0.00096 2.17988 A10 1.98470 0.00003 0.00048 -0.00004 0.00044 1.98514 A11 1.93249 -0.00001 -0.00027 -0.00006 -0.00033 1.93216 A12 1.92044 -0.00003 -0.00016 0.00010 -0.00006 1.92038 A13 1.88691 -0.00001 -0.00032 -0.00013 -0.00044 1.88647 A14 1.87657 0.00000 0.00022 0.00006 0.00028 1.87685 A15 1.85750 0.00001 0.00003 0.00008 0.00011 1.85761 A16 2.21409 0.00006 0.00066 -0.00008 0.00059 2.21468 A17 2.06358 -0.00004 -0.00022 -0.00003 -0.00025 2.06333 A18 2.00549 -0.00002 -0.00044 0.00010 -0.00034 2.00516 A19 1.94809 -0.00004 -0.00058 0.00001 -0.00057 1.94752 A20 1.96585 -0.00002 0.00004 0.00003 0.00007 1.96592 A21 2.00189 0.00001 0.00019 0.00000 0.00019 2.00208 A22 1.79491 0.00000 -0.00035 -0.00011 -0.00045 1.79446 A23 1.81745 0.00003 0.00044 -0.00003 0.00040 1.81785 A24 1.91898 0.00001 0.00022 0.00009 0.00030 1.91928 D1 3.13899 0.00000 0.00182 -0.00031 0.00151 3.14050 D2 -0.00790 0.00000 0.00194 -0.00024 0.00169 -0.00620 D3 -1.03425 0.00000 0.00180 -0.00031 0.00149 -1.03276 D4 2.10205 0.00000 0.00192 -0.00024 0.00167 2.10372 D5 1.02590 0.00000 0.00182 -0.00033 0.00149 1.02739 D6 -2.12098 0.00000 0.00193 -0.00026 0.00167 -2.11931 D7 3.09438 0.00000 0.00684 0.00079 0.00763 3.10201 D8 -1.06031 0.00001 0.00657 0.00055 0.00712 -1.05319 D9 0.98823 0.00000 0.00634 0.00068 0.00702 0.99525 D10 -0.04165 0.00001 0.00672 0.00072 0.00745 -0.03420 D11 2.08684 0.00001 0.00646 0.00048 0.00693 2.09378 D12 -2.14780 0.00000 0.00623 0.00060 0.00683 -2.14097 D13 3.11766 0.00001 0.00073 0.00007 0.00080 3.11845 D14 -0.03168 0.00000 0.00056 -0.00027 0.00029 -0.03138 D15 -0.02979 0.00001 0.00084 0.00015 0.00099 -0.02880 D16 3.10406 0.00000 0.00068 -0.00020 0.00049 3.10455 D17 1.81604 0.00001 0.00998 -0.00092 0.00906 1.82511 D18 -2.45822 -0.00002 0.00920 -0.00103 0.00817 -2.45005 D19 -0.24557 -0.00001 0.00971 -0.00088 0.00882 -0.23675 D20 -1.31803 0.00003 0.01014 -0.00058 0.00955 -1.30848 D21 0.69089 0.00000 0.00935 -0.00069 0.00866 0.69955 D22 2.90354 0.00001 0.00986 -0.00055 0.00931 2.91285 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.027450 0.001800 NO RMS Displacement 0.006085 0.001200 NO Predicted change in Energy=-3.459545D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008489 0.040011 0.062675 2 6 0 0.061520 -0.017651 1.569117 3 6 0 1.441181 -0.213125 2.144279 4 1 0 1.466391 -0.213328 3.236091 5 1 0 1.878249 -1.157825 1.792847 6 1 0 2.109798 0.586328 1.798016 7 6 0 -1.064256 0.107462 2.294860 8 6 0 -1.182665 0.045927 3.770511 9 35 0 -1.446933 1.882908 4.572734 10 1 0 -2.072225 -0.490876 4.097755 11 1 0 -0.305420 -0.343376 4.280950 12 1 0 -2.000822 0.279968 1.766773 13 1 0 -1.011378 0.181518 -0.307029 14 1 0 0.628154 0.863488 -0.318357 15 1 0 0.409421 -0.881903 -0.380888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508477 0.000000 3 C 2.539638 1.507477 0.000000 4 H 3.501461 2.188780 1.092103 0.000000 5 H 2.815015 2.156515 1.098632 1.773318 0.000000 6 H 2.779454 2.147702 1.098213 1.766772 1.759463 7 C 2.477495 1.345262 2.530349 2.719007 3.242114 8 C 3.894474 2.529462 3.097790 2.714832 3.837886 9 Br 5.084797 3.861253 4.316475 3.829919 5.294400 10 H 4.570895 3.342278 4.029545 3.652574 4.622084 11 H 4.247278 2.755863 2.762778 2.061057 3.409163 12 H 2.645536 2.093060 3.497576 3.797868 4.137042 13 H 1.094000 2.170415 3.489943 4.341537 3.814874 14 H 1.098765 2.158712 2.807969 3.807398 3.178935 15 H 1.098827 2.161130 2.808605 3.827103 2.637937 6 7 8 9 10 6 H 0.000000 7 C 3.248197 0.000000 8 C 3.875962 1.481673 0.000000 9 Br 4.693668 2.913308 2.021855 0.000000 10 H 4.892696 2.150451 1.089295 2.500289 0.000000 11 H 3.586445 2.173394 1.087043 2.518836 1.782390 12 H 4.122138 1.088940 2.176953 3.278663 2.456171 13 H 3.786400 2.603479 4.083388 5.186186 4.580352 14 H 2.598292 3.203862 4.546022 5.409989 5.350551 15 H 3.129633 3.210949 4.541995 5.968970 5.135145 11 12 13 14 15 11 H 0.000000 12 H 3.095809 0.000000 13 H 4.671556 2.299857 0.000000 14 H 4.845793 3.405845 1.775747 0.000000 15 H 4.746972 3.430986 1.776230 1.760155 0.000000 Stoichiometry C5H9Br Framework group C1[X(C5H9Br)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.155267 0.903417 -0.399586 2 6 0 -1.998915 0.043154 0.045725 3 6 0 -2.205399 -1.438000 -0.144093 4 1 0 -1.343911 -2.042869 0.146871 5 1 0 -3.075537 -1.785539 0.429553 6 1 0 -2.421452 -1.655568 -1.198634 7 6 0 -0.890472 0.606082 0.559724 8 6 0 0.311965 -0.097115 1.064712 9 35 0 1.851801 0.032391 -0.239141 10 1 0 0.718643 0.361473 1.965197 11 1 0 0.182689 -1.165482 1.218152 12 1 0 -0.843197 1.692564 0.615519 13 1 0 -2.959603 1.968085 -0.241369 14 1 0 -3.368141 0.749255 -1.466452 15 1 0 -4.073989 0.639176 0.142214 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4874718 0.8585536 0.8232473 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 259 primitive gaussians, 123 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 378.3518943091 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 7.54D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/402267/Gau-20261.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005175 0.000070 0.000605 Ang= -0.60 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30206508. 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) = -2767.64888804 A.U. after 9 cycles NFock= 9 Conv=0.65D-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 0.000002131 -0.000007683 -0.000008347 2 6 0.000000236 0.000000383 0.000011543 3 6 0.000002556 0.000005460 -0.000005193 4 1 0.000003027 0.000008067 -0.000002296 5 1 0.000002567 0.000005737 0.000003253 6 1 -0.000006513 0.000005674 0.000003715 7 6 -0.000004598 0.000003630 -0.000001034 8 6 0.000003038 -0.000015036 -0.000003190 9 35 -0.000007296 0.000002984 -0.000001984 10 1 0.000000517 0.000000500 0.000002294 11 1 -0.000003467 0.000003120 0.000004332 12 1 0.000001634 -0.000009777 -0.000006252 13 1 0.000002042 -0.000004619 0.000001097 14 1 0.000000052 0.000001331 0.000000474 15 1 0.000004072 0.000000231 0.000001588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015036 RMS 0.000005003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011213 RMS 0.000003340 Search for a local minimum. Step number 18 out of a maximum of 70 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 11 12 13 14 15 16 17 18 DE= -7.27D-07 DEPred=-3.46D-07 R= 2.10D+00 Trust test= 2.10D+00 RLast= 2.84D-02 DXMaxT set to 3.57D-01 ITU= 0 -1 1 1 -1 0 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00061 0.00106 0.00250 0.01384 0.01850 Eigenvalues --- 0.03013 0.04801 0.05516 0.06740 0.06969 Eigenvalues --- 0.07021 0.07251 0.11048 0.12845 0.15706 Eigenvalues --- 0.16005 0.16118 0.16150 0.16412 0.16506 Eigenvalues --- 0.16566 0.16970 0.21736 0.22804 0.25854 Eigenvalues --- 0.27345 0.28574 0.31684 0.32051 0.34262 Eigenvalues --- 0.34711 0.34813 0.34842 0.34848 0.34862 Eigenvalues --- 0.34974 0.35254 0.41526 0.80222 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.54201427D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11579 -0.00777 -0.12737 0.02520 -0.00585 Iteration 1 RMS(Cart)= 0.00070985 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85061 0.00001 0.00000 0.00001 0.00001 2.85062 R2 2.06736 0.00000 0.00000 0.00000 0.00000 2.06736 R3 2.07636 0.00000 0.00000 0.00001 0.00000 2.07637 R4 2.07648 0.00000 0.00000 0.00000 0.00000 2.07648 R5 2.84872 0.00000 0.00000 -0.00001 -0.00001 2.84871 R6 2.54218 0.00000 0.00000 0.00000 -0.00001 2.54217 R7 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R8 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 R9 2.07532 0.00000 0.00000 -0.00002 -0.00002 2.07530 R10 2.79996 0.00001 0.00001 0.00001 0.00001 2.79997 R11 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R12 3.82075 0.00000 0.00004 0.00004 0.00009 3.82084 R13 2.05847 0.00000 0.00000 -0.00001 -0.00002 2.05845 R14 2.05421 0.00000 0.00000 0.00000 0.00000 2.05421 A1 1.95541 0.00000 0.00000 0.00000 -0.00001 1.95540 A2 1.93386 0.00000 0.00001 -0.00004 -0.00003 1.93383 A3 1.93716 0.00000 -0.00001 0.00003 0.00002 1.93718 A4 1.88769 0.00000 0.00000 0.00000 0.00000 1.88769 A5 1.88836 0.00000 0.00000 0.00002 0.00002 1.88838 A6 1.85775 0.00000 0.00000 0.00000 0.00000 1.85775 A7 2.00221 -0.00001 0.00003 -0.00003 0.00000 2.00221 A8 2.10108 0.00000 0.00002 0.00000 0.00002 2.10110 A9 2.17988 0.00001 -0.00005 0.00003 -0.00002 2.17986 A10 1.98514 0.00000 -0.00003 0.00003 -0.00001 1.98513 A11 1.93216 0.00000 0.00001 0.00001 0.00001 1.93218 A12 1.92038 0.00000 0.00002 -0.00004 -0.00002 1.92036 A13 1.88647 0.00000 0.00001 0.00001 0.00002 1.88648 A14 1.87685 0.00000 -0.00001 -0.00002 -0.00003 1.87682 A15 1.85761 0.00000 0.00001 0.00002 0.00003 1.85764 A16 2.21468 0.00000 -0.00006 0.00000 -0.00006 2.21462 A17 2.06333 -0.00001 0.00001 -0.00004 -0.00002 2.06330 A18 2.00516 0.00000 0.00005 0.00004 0.00008 2.00524 A19 1.94752 0.00000 0.00005 -0.00003 0.00002 1.94754 A20 1.96592 0.00000 0.00001 0.00003 0.00003 1.96596 A21 2.00208 0.00001 -0.00002 0.00005 0.00003 2.00211 A22 1.79446 0.00000 0.00001 -0.00003 -0.00002 1.79444 A23 1.81785 0.00000 -0.00005 -0.00003 -0.00008 1.81777 A24 1.91928 0.00000 0.00000 0.00000 0.00000 1.91928 D1 3.14050 0.00000 -0.00013 0.00031 0.00017 3.14067 D2 -0.00620 0.00000 -0.00017 0.00027 0.00010 -0.00610 D3 -1.03276 0.00000 -0.00013 0.00028 0.00015 -1.03261 D4 2.10372 0.00000 -0.00017 0.00024 0.00008 2.10380 D5 1.02739 0.00000 -0.00013 0.00027 0.00014 1.02754 D6 -2.11931 0.00000 -0.00016 0.00023 0.00007 -2.11924 D7 3.10201 0.00000 -0.00004 -0.00003 -0.00007 3.10194 D8 -1.05319 0.00000 -0.00005 0.00000 -0.00004 -1.05324 D9 0.99525 0.00000 -0.00002 0.00000 -0.00002 0.99523 D10 -0.03420 0.00000 -0.00001 0.00001 0.00000 -0.03420 D11 2.09378 0.00000 -0.00001 0.00004 0.00003 2.09381 D12 -2.14097 0.00000 0.00001 0.00004 0.00006 -2.14091 D13 3.11845 0.00000 -0.00005 0.00009 0.00004 3.11850 D14 -0.03138 0.00000 -0.00005 0.00007 0.00002 -0.03136 D15 -0.02880 0.00000 -0.00008 0.00005 -0.00004 -0.02884 D16 3.10455 0.00000 -0.00009 0.00003 -0.00006 3.10449 D17 1.82511 0.00000 -0.00089 -0.00050 -0.00138 1.82372 D18 -2.45005 0.00000 -0.00084 -0.00053 -0.00137 -2.45142 D19 -0.23675 0.00000 -0.00084 -0.00047 -0.00131 -0.23806 D20 -1.30848 0.00000 -0.00088 -0.00048 -0.00136 -1.30984 D21 0.69955 0.00000 -0.00083 -0.00051 -0.00135 0.69821 D22 2.91285 0.00000 -0.00084 -0.00045 -0.00129 2.91156 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003751 0.001800 NO RMS Displacement 0.000710 0.001200 YES Predicted change in Energy=-7.619703D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008508 0.039912 0.062642 2 6 0 0.061430 -0.017699 1.569096 3 6 0 1.441093 -0.212766 2.144379 4 1 0 1.466212 -0.212862 3.236193 5 1 0 1.878455 -1.157369 1.793050 6 1 0 2.109489 0.586861 1.798131 7 6 0 -1.064413 0.107189 2.294768 8 6 0 -1.182806 0.045701 3.770430 9 35 0 -1.444948 1.882955 4.572841 10 1 0 -2.072933 -0.490109 4.097726 11 1 0 -0.305965 -0.344562 4.280829 12 1 0 -2.000974 0.279463 1.766598 13 1 0 -1.011347 0.181295 -0.307138 14 1 0 0.628101 0.863471 -0.318336 15 1 0 0.409601 -0.881952 -0.380878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508484 0.000000 3 C 2.539640 1.507471 0.000000 4 H 3.501460 2.188770 1.092103 0.000000 5 H 2.815048 2.156521 1.098632 1.773330 0.000000 6 H 2.779423 2.147672 1.098201 1.766744 1.759471 7 C 2.477514 1.345259 2.530326 2.718967 3.242113 8 C 3.894477 2.529429 3.097691 2.714693 3.837802 9 Br 5.084411 3.860589 4.314940 3.828046 5.292997 10 H 4.571129 3.342551 4.029995 3.653034 4.622795 11 H 4.247330 2.755959 2.762969 2.061364 3.409016 12 H 2.645537 2.093042 3.497546 3.797825 4.137047 13 H 1.093998 2.170416 3.489940 4.341527 3.814939 14 H 1.098767 2.158698 2.807883 3.807309 3.178857 15 H 1.098825 2.161146 2.808684 3.827180 2.638058 6 7 8 9 10 6 H 0.000000 7 C 3.248136 0.000000 8 C 3.875825 1.481680 0.000000 9 Br 4.691791 2.913377 2.021901 0.000000 10 H 4.892919 2.150473 1.089286 2.500307 0.000000 11 H 3.586886 2.173421 1.087043 2.518806 1.782383 12 H 4.122062 1.088939 2.177013 3.279535 2.455927 13 H 3.786325 2.603502 4.083423 5.186314 4.580456 14 H 2.598164 3.203885 4.546002 5.409297 5.350642 15 H 3.129714 3.210950 4.541988 5.968534 5.135602 11 12 13 14 15 11 H 0.000000 12 H 3.095775 0.000000 13 H 4.671566 2.299865 0.000000 14 H 4.846043 3.405884 1.775747 0.000000 15 H 4.746823 3.430949 1.776238 1.760158 0.000000 Stoichiometry C5H9Br Framework group C1[X(C5H9Br)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.155358 0.902223 -0.400755 2 6 0 -1.998603 0.043114 0.045756 3 6 0 -2.204107 -1.438350 -0.142664 4 1 0 -1.342301 -2.042384 0.149093 5 1 0 -3.074174 -1.785887 0.431090 6 1 0 -2.419715 -1.657062 -1.197046 7 6 0 -0.890623 0.607213 0.559463 8 6 0 0.312079 -0.094842 1.065428 9 35 0 1.851430 0.032020 -0.239328 10 1 0 0.719112 0.365626 1.964781 11 1 0 0.182997 -1.162908 1.221105 12 1 0 -0.844024 1.693779 0.614156 13 1 0 -2.960327 1.967176 -0.243687 14 1 0 -3.367886 0.746744 -1.467501 15 1 0 -4.074055 0.638057 0.141122 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4859290 0.8587863 0.8235167 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 259 primitive gaussians, 123 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 378.3694906486 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 7.54D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/402267/Gau-20261.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000698 -0.000006 -0.000072 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=30206508. 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) = -2767.64888798 A.U. after 7 cycles NFock= 7 Conv=0.40D-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 0.000003395 -0.000002729 -0.000001869 2 6 0.000004588 -0.000002640 0.000002248 3 6 -0.000001665 0.000000122 0.000001611 4 1 0.000001157 0.000008795 -0.000001228 5 1 0.000003370 0.000007079 0.000001990 6 1 -0.000001127 0.000009178 0.000000503 7 6 -0.000005163 -0.000003168 0.000004064 8 6 0.000000136 -0.000004014 -0.000002858 9 35 -0.000007907 0.000002416 -0.000003348 10 1 0.000000531 -0.000004054 -0.000001024 11 1 -0.000001421 0.000001106 0.000000131 12 1 0.000000469 -0.000005080 -0.000001275 13 1 0.000000753 -0.000005990 -0.000000284 14 1 -0.000001103 -0.000000310 -0.000000741 15 1 0.000003986 -0.000000711 0.000002081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009178 RMS 0.000003519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005375 RMS 0.000001703 Search for a local minimum. Step number 19 out of a maximum of 70 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 11 12 13 14 15 16 17 18 19 DE= 6.06D-08 DEPred=-7.62D-09 R=-7.96D+00 Trust test=-7.96D+00 RLast= 3.31D-03 DXMaxT set to 1.78D-01 ITU= -1 0 -1 1 1 -1 0 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00062 0.00103 0.00248 0.01401 0.01858 Eigenvalues --- 0.02994 0.04824 0.05563 0.06705 0.06974 Eigenvalues --- 0.07012 0.07280 0.10983 0.12905 0.15624 Eigenvalues --- 0.15855 0.16121 0.16162 0.16386 0.16464 Eigenvalues --- 0.16544 0.17009 0.21603 0.22837 0.25795 Eigenvalues --- 0.27248 0.29214 0.31112 0.32023 0.34350 Eigenvalues --- 0.34748 0.34810 0.34835 0.34854 0.34866 Eigenvalues --- 0.34962 0.35389 0.40717 0.79987 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.03543856D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.18244 -0.15946 -0.03784 0.00282 0.01204 Iteration 1 RMS(Cart)= 0.00022313 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85062 0.00000 0.00000 0.00000 0.00000 2.85062 R2 2.06736 0.00000 0.00000 0.00000 0.00000 2.06736 R3 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 R4 2.07648 0.00000 0.00000 0.00000 0.00000 2.07648 R5 2.84871 0.00000 0.00000 -0.00001 -0.00001 2.84870 R6 2.54217 0.00000 0.00000 0.00000 0.00000 2.54217 R7 2.06378 0.00000 0.00000 -0.00001 0.00000 2.06377 R8 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 R9 2.07530 0.00000 -0.00001 0.00001 0.00000 2.07530 R10 2.79997 0.00000 0.00000 -0.00001 -0.00001 2.79995 R11 2.05780 0.00000 0.00000 0.00000 0.00000 2.05779 R12 3.82084 0.00000 0.00003 0.00002 0.00005 3.82089 R13 2.05845 0.00000 -0.00001 0.00000 0.00000 2.05845 R14 2.05421 0.00000 0.00000 0.00000 0.00000 2.05421 A1 1.95540 0.00000 0.00000 0.00000 0.00000 1.95540 A2 1.93383 0.00000 -0.00001 0.00000 0.00000 1.93382 A3 1.93718 0.00000 0.00000 0.00000 0.00000 1.93718 A4 1.88769 0.00000 0.00000 0.00000 0.00000 1.88769 A5 1.88838 0.00000 0.00000 0.00000 0.00000 1.88838 A6 1.85775 0.00000 0.00000 0.00000 0.00000 1.85776 A7 2.00221 0.00000 0.00001 -0.00001 0.00000 2.00221 A8 2.10110 0.00000 0.00000 0.00000 0.00001 2.10111 A9 2.17986 0.00001 -0.00001 0.00000 -0.00001 2.17985 A10 1.98513 0.00000 -0.00001 0.00001 0.00000 1.98513 A11 1.93218 0.00000 0.00000 0.00001 0.00001 1.93219 A12 1.92036 0.00000 0.00000 -0.00001 -0.00001 1.92035 A13 1.88648 0.00000 0.00000 0.00002 0.00002 1.88650 A14 1.87682 0.00000 0.00000 -0.00002 -0.00002 1.87680 A15 1.85764 0.00000 0.00001 0.00000 0.00000 1.85764 A16 2.21462 0.00000 -0.00002 0.00000 -0.00002 2.21460 A17 2.06330 0.00000 0.00000 0.00000 0.00000 2.06330 A18 2.00524 0.00000 0.00002 0.00000 0.00002 2.00526 A19 1.94754 0.00000 0.00000 -0.00001 0.00000 1.94754 A20 1.96596 0.00000 0.00001 0.00000 0.00000 1.96596 A21 2.00211 0.00000 0.00000 0.00001 0.00001 2.00212 A22 1.79444 0.00000 0.00000 0.00001 0.00000 1.79444 A23 1.81777 0.00000 -0.00002 0.00001 -0.00001 1.81776 A24 1.91928 0.00000 0.00000 -0.00001 0.00000 1.91928 D1 3.14067 0.00000 0.00003 -0.00009 -0.00006 3.14062 D2 -0.00610 0.00000 0.00002 -0.00011 -0.00010 -0.00620 D3 -1.03261 0.00000 0.00003 -0.00008 -0.00006 -1.03267 D4 2.10380 0.00000 0.00002 -0.00011 -0.00010 2.10371 D5 1.02754 0.00000 0.00002 -0.00008 -0.00006 1.02748 D6 -2.11924 0.00000 0.00001 -0.00011 -0.00010 -2.11934 D7 3.10194 0.00000 -0.00015 -0.00007 -0.00021 3.10173 D8 -1.05324 0.00000 -0.00015 -0.00003 -0.00018 -1.05342 D9 0.99523 0.00000 -0.00014 -0.00004 -0.00018 0.99505 D10 -0.03420 0.00000 -0.00014 -0.00003 -0.00017 -0.03437 D11 2.09381 0.00000 -0.00014 0.00000 -0.00014 2.09367 D12 -2.14091 0.00000 -0.00013 -0.00001 -0.00014 -2.14105 D13 3.11850 0.00000 0.00001 0.00002 0.00003 3.11853 D14 -0.03136 0.00000 -0.00001 -0.00002 -0.00003 -0.03139 D15 -0.02884 0.00000 0.00000 -0.00001 -0.00001 -0.02885 D16 3.10449 0.00000 -0.00003 -0.00005 -0.00007 3.10441 D17 1.82372 0.00000 -0.00032 -0.00008 -0.00040 1.82333 D18 -2.45142 0.00000 -0.00031 -0.00008 -0.00039 -2.45181 D19 -0.23806 0.00000 -0.00030 -0.00009 -0.00039 -0.23845 D20 -1.30984 0.00000 -0.00030 -0.00004 -0.00034 -1.31018 D21 0.69821 0.00000 -0.00029 -0.00004 -0.00034 0.69787 D22 2.91156 0.00000 -0.00028 -0.00005 -0.00033 2.91123 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001101 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-6.639288D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5085 -DE/DX = 0.0 ! ! R2 R(1,13) 1.094 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0988 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0988 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5075 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3453 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0986 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0982 -DE/DX = 0.0 ! ! R10 R(7,8) 1.4817 -DE/DX = 0.0 ! ! R11 R(7,12) 1.0889 -DE/DX = 0.0 ! ! R12 R(8,9) 2.0219 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0893 -DE/DX = 0.0 ! ! R14 R(8,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,13) 112.0363 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.8001 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.9922 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.1567 -DE/DX = 0.0 ! ! A5 A(13,1,15) 108.1963 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.4415 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7184 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.3843 -DE/DX = 0.0 ! ! A9 A(3,2,7) 124.8966 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.7397 -DE/DX = 0.0 ! ! A11 A(2,3,5) 110.7056 -DE/DX = 0.0 ! ! A12 A(2,3,6) 110.0285 -DE/DX = 0.0 ! ! A13 A(4,3,5) 108.0876 -DE/DX = 0.0 ! ! A14 A(4,3,6) 107.5338 -DE/DX = 0.0 ! ! A15 A(5,3,6) 106.4347 -DE/DX = 0.0 ! ! A16 A(2,7,8) 126.8883 -DE/DX = 0.0 ! ! A17 A(2,7,12) 118.2184 -DE/DX = 0.0 ! ! A18 A(8,7,12) 114.8917 -DE/DX = 0.0 ! ! A19 A(7,8,9) 111.5861 -DE/DX = 0.0 ! ! A20 A(7,8,10) 112.641 -DE/DX = 0.0 ! ! A21 A(7,8,11) 114.7127 -DE/DX = 0.0 ! ! A22 A(9,8,10) 102.8136 -DE/DX = 0.0 ! ! A23 A(9,8,11) 104.1505 -DE/DX = 0.0 ! ! A24 A(10,8,11) 109.9668 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 179.9474 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -0.3496 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -59.164 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) 120.539 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 58.8735 -DE/DX = 0.0 ! ! D6 D(15,1,2,7) -121.4235 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.7281 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -60.3459 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 57.0227 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) -1.9596 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 119.9664 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -122.6649 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 178.6766 -DE/DX = 0.0 ! ! D14 D(1,2,7,12) -1.7971 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) -1.6523 -DE/DX = 0.0 ! ! D16 D(3,2,7,12) 177.874 -DE/DX = 0.0 ! ! D17 D(2,7,8,9) 104.4917 -DE/DX = 0.0 ! ! D18 D(2,7,8,10) -140.4559 -DE/DX = 0.0 ! ! D19 D(2,7,8,11) -13.6399 -DE/DX = 0.0 ! ! D20 D(12,7,8,9) -75.0481 -DE/DX = 0.0 ! ! D21 D(12,7,8,10) 40.0042 -DE/DX = 0.0 ! ! D22 D(12,7,8,11) 166.8203 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008508 0.039912 0.062642 2 6 0 0.061430 -0.017699 1.569096 3 6 0 1.441093 -0.212766 2.144379 4 1 0 1.466212 -0.212862 3.236193 5 1 0 1.878455 -1.157369 1.793050 6 1 0 2.109489 0.586861 1.798131 7 6 0 -1.064413 0.107189 2.294768 8 6 0 -1.182806 0.045701 3.770430 9 35 0 -1.444948 1.882955 4.572841 10 1 0 -2.072933 -0.490109 4.097726 11 1 0 -0.305965 -0.344562 4.280829 12 1 0 -2.000974 0.279463 1.766598 13 1 0 -1.011347 0.181295 -0.307138 14 1 0 0.628101 0.863471 -0.318336 15 1 0 0.409601 -0.881952 -0.380878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508484 0.000000 3 C 2.539640 1.507471 0.000000 4 H 3.501460 2.188770 1.092103 0.000000 5 H 2.815048 2.156521 1.098632 1.773330 0.000000 6 H 2.779423 2.147672 1.098201 1.766744 1.759471 7 C 2.477514 1.345259 2.530326 2.718967 3.242113 8 C 3.894477 2.529429 3.097691 2.714693 3.837802 9 Br 5.084411 3.860589 4.314940 3.828046 5.292997 10 H 4.571129 3.342551 4.029995 3.653034 4.622795 11 H 4.247330 2.755959 2.762969 2.061364 3.409016 12 H 2.645537 2.093042 3.497546 3.797825 4.137047 13 H 1.093998 2.170416 3.489940 4.341527 3.814939 14 H 1.098767 2.158698 2.807883 3.807309 3.178857 15 H 1.098825 2.161146 2.808684 3.827180 2.638058 6 7 8 9 10 6 H 0.000000 7 C 3.248136 0.000000 8 C 3.875825 1.481680 0.000000 9 Br 4.691791 2.913377 2.021901 0.000000 10 H 4.892919 2.150473 1.089286 2.500307 0.000000 11 H 3.586886 2.173421 1.087043 2.518806 1.782383 12 H 4.122062 1.088939 2.177013 3.279535 2.455927 13 H 3.786325 2.603502 4.083423 5.186314 4.580456 14 H 2.598164 3.203885 4.546002 5.409297 5.350642 15 H 3.129714 3.210950 4.541988 5.968534 5.135602 11 12 13 14 15 11 H 0.000000 12 H 3.095775 0.000000 13 H 4.671566 2.299865 0.000000 14 H 4.846043 3.405884 1.775747 0.000000 15 H 4.746823 3.430949 1.776238 1.760158 0.000000 Stoichiometry C5H9Br Framework group C1[X(C5H9Br)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.155358 0.902223 -0.400755 2 6 0 -1.998603 0.043114 0.045756 3 6 0 -2.204107 -1.438350 -0.142664 4 1 0 -1.342301 -2.042384 0.149093 5 1 0 -3.074174 -1.785887 0.431090 6 1 0 -2.419715 -1.657062 -1.197046 7 6 0 -0.890623 0.607213 0.559463 8 6 0 0.312079 -0.094842 1.065428 9 35 0 1.851430 0.032020 -0.239328 10 1 0 0.719112 0.365626 1.964781 11 1 0 0.182997 -1.162908 1.221105 12 1 0 -0.844024 1.693779 0.614156 13 1 0 -2.960327 1.967176 -0.243687 14 1 0 -3.367886 0.746744 -1.467501 15 1 0 -4.074055 0.638057 0.141122 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4859290 0.8587863 0.8235167 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88274 -61.84538 -56.36612 -56.36245 -56.36238 Alpha occ. eigenvalues -- -10.24085 -10.20970 -10.19167 -10.19080 -10.18871 Alpha occ. eigenvalues -- -8.55701 -6.51072 -6.49832 -6.49813 -2.62635 Alpha occ. eigenvalues -- -2.62297 -2.62280 -2.61293 -2.61292 -0.83047 Alpha occ. eigenvalues -- -0.78120 -0.70770 -0.70186 -0.63330 -0.53017 Alpha occ. eigenvalues -- -0.48129 -0.45658 -0.44111 -0.41312 -0.39407 Alpha occ. eigenvalues -- -0.38636 -0.38014 -0.36834 -0.34852 -0.26720 Alpha occ. eigenvalues -- -0.26155 -0.24291 Alpha virt. eigenvalues -- -0.02561 0.04797 0.08869 0.11069 0.11833 Alpha virt. eigenvalues -- 0.14115 0.15638 0.16702 0.17681 0.19240 Alpha virt. eigenvalues -- 0.21240 0.22396 0.23707 0.28819 0.32405 Alpha virt. eigenvalues -- 0.41414 0.44230 0.44928 0.47530 0.47734 Alpha virt. eigenvalues -- 0.49692 0.50292 0.51195 0.52138 0.53237 Alpha virt. eigenvalues -- 0.55467 0.56641 0.56872 0.61631 0.63568 Alpha virt. eigenvalues -- 0.64897 0.71826 0.72622 0.74788 0.77356 Alpha virt. eigenvalues -- 0.79212 0.81642 0.83482 0.86538 0.87769 Alpha virt. eigenvalues -- 0.89426 0.90159 0.91097 0.93938 0.95528 Alpha virt. eigenvalues -- 0.97388 0.99679 1.09762 1.16914 1.20604 Alpha virt. eigenvalues -- 1.30931 1.34869 1.42462 1.45711 1.52157 Alpha virt. eigenvalues -- 1.54637 1.58404 1.74508 1.81376 1.83429 Alpha virt. eigenvalues -- 1.84707 1.88578 1.93238 2.00819 2.03465 Alpha virt. eigenvalues -- 2.07113 2.09376 2.19054 2.21400 2.23980 Alpha virt. eigenvalues -- 2.27070 2.36355 2.41067 2.47273 2.49438 Alpha virt. eigenvalues -- 2.50766 2.65714 2.87074 3.02063 4.08785 Alpha virt. eigenvalues -- 4.18705 4.27318 4.30635 4.52773 8.62872 Alpha virt. eigenvalues -- 72.77923 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.170621 0.368160 -0.085053 0.005031 -0.002159 -0.002386 2 C 0.368160 4.584868 0.382242 -0.023338 -0.031441 -0.030813 3 C -0.085053 0.382242 5.180118 0.362871 0.363814 0.365777 4 H 0.005031 -0.023338 0.362871 0.549449 -0.028128 -0.027075 5 H -0.002159 -0.031441 0.363814 -0.028128 0.570433 -0.035180 6 H -0.002386 -0.030813 0.365777 -0.027075 -0.035180 0.560314 7 C -0.029421 0.704546 -0.049914 -0.007668 0.000284 0.000078 8 C 0.006924 -0.024717 -0.019669 0.002333 0.000216 0.000525 9 Br -0.000240 -0.002714 0.000595 0.000268 -0.000040 0.000140 10 H -0.000173 0.002219 0.000349 -0.000046 0.000023 -0.000016 11 H 0.000045 -0.006805 0.003737 0.006347 -0.000177 -0.000211 12 H -0.015551 -0.030758 0.007210 -0.000041 -0.000167 -0.000166 13 H 0.365264 -0.029123 0.005031 -0.000176 -0.000053 -0.000017 14 H 0.363374 -0.031285 -0.001447 -0.000056 -0.000717 0.004547 15 H 0.363886 -0.032073 -0.000725 -0.000031 0.004258 -0.000736 7 8 9 10 11 12 1 C -0.029421 0.006924 -0.000240 -0.000173 0.000045 -0.015551 2 C 0.704546 -0.024717 -0.002714 0.002219 -0.006805 -0.030758 3 C -0.049914 -0.019669 0.000595 0.000349 0.003737 0.007210 4 H -0.007668 0.002333 0.000268 -0.000046 0.006347 -0.000041 5 H 0.000284 0.000216 -0.000040 0.000023 -0.000177 -0.000167 6 H 0.000078 0.000525 0.000140 -0.000016 -0.000211 -0.000166 7 C 4.937849 0.356590 -0.054082 -0.028671 -0.034881 0.357008 8 C 0.356590 5.116997 0.235350 0.364620 0.361163 -0.060755 9 Br -0.054082 0.235350 35.070022 -0.044027 -0.038046 0.002842 10 H -0.028671 0.364620 -0.044027 0.550029 -0.033700 -0.004122 11 H -0.034881 0.361163 -0.038046 -0.033700 0.548587 0.004947 12 H 0.357008 -0.060755 0.002842 -0.004122 0.004947 0.597057 13 H -0.004769 0.000037 -0.000006 -0.000009 0.000010 0.008132 14 H -0.000815 -0.000141 0.000051 -0.000002 -0.000002 0.000262 15 H -0.001398 -0.000224 -0.000007 0.000012 0.000003 0.000216 13 14 15 1 C 0.365264 0.363374 0.363886 2 C -0.029123 -0.031285 -0.032073 3 C 0.005031 -0.001447 -0.000725 4 H -0.000176 -0.000056 -0.000031 5 H -0.000053 -0.000717 0.004258 6 H -0.000017 0.004547 -0.000736 7 C -0.004769 -0.000815 -0.001398 8 C 0.000037 -0.000141 -0.000224 9 Br -0.000006 0.000051 -0.000007 10 H -0.000009 -0.000002 0.000012 11 H 0.000010 -0.000002 0.000003 12 H 0.008132 0.000262 0.000216 13 H 0.550286 -0.026404 -0.027153 14 H -0.026404 0.568947 -0.036535 15 H -0.027153 -0.036535 0.574266 Mulliken charges: 1 1 C -0.508321 2 C 0.201031 3 C -0.514935 4 H 0.160261 5 H 0.159035 6 H 0.165218 7 C -0.144736 8 C -0.339247 9 Br -0.170107 10 H 0.193515 11 H 0.188984 12 H 0.133886 13 H 0.158951 14 H 0.160223 15 H 0.156243 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032904 2 C 0.201031 3 C -0.030422 7 C -0.010849 8 C 0.043251 9 Br -0.170107 Electronic spatial extent (au): = 1372.4617 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6554 Y= -0.3129 Z= 0.9732 Tot= 2.8454 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.8914 YY= -48.8741 ZZ= -49.0971 XY= 0.4117 XZ= 1.3525 YZ= 0.0191 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6039 YY= 0.4134 ZZ= 0.1905 XY= 0.4117 XZ= 1.3525 YZ= 0.0191 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.1716 YYY= 1.7922 ZZZ= -6.7809 XYY= 16.1337 XXY= -0.6187 XXZ= -7.2837 XZZ= 21.5682 YZZ= -0.1810 YYZ= -0.7777 XYZ= 0.1499 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1244.6886 YYYY= -235.2430 ZZZZ= -144.4582 XXXY= 8.6109 XXXZ= -23.7162 YYYX= -1.7637 YYYZ= -0.5786 ZZZX= -5.6788 ZZZY= 1.3380 XXYY= -253.2144 XXZZ= -232.6662 YYZZ= -64.6642 XXYZ= -1.5219 YYXZ= -4.4098 ZZXY= 3.7687 N-N= 3.783694906486D+02 E-N=-7.343670935292D+03 KE= 2.749996250056D+03 B after Tr= -0.154173 -0.062639 -0.388870 Rot= 0.991363 -0.031118 -0.068833 0.107202 Ang= -15.07 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 C,7,B7,2,A6,1,D5,0 Br,8,B8,7,A7,2,D6,0 H,8,B9,7,A8,2,D7,0 H,8,B10,7,A9,2,D8,0 H,7,B11,8,A10,9,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.50848369 B2=1.5074713 B3=1.09210296 B4=1.09863183 B5=1.09820073 B6=1.34525864 B7=1.48167974 B8=2.02190119 B9=1.0892855 B10=1.08704287 B11=1.08893914 B12=1.09399761 B13=1.09876724 B14=1.09882546 A1=114.71835489 A2=113.7397265 A3=110.70555214 A4=110.02848306 A5=120.38428776 A6=126.88834402 A7=111.58608091 A8=112.64100561 A9=114.71268039 A10=114.8916932 A11=112.0363294 A12=110.80005503 A13=110.9922366 D1=177.7280754 D2=-60.34592948 D3=57.02272235 D4=179.70303265 D5=178.67664516 D6=104.49169152 D7=-140.45592711 D8=-13.63991417 D9=-75.04814386 D10=179.94741564 D11=-59.164036 D12=58.87347704 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C5H9Br1\BESSELMAN\27-Aug-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H9Br 1-bromo-3-me thyl-2-butene\\0,1\C,0.6334846601,-0.0730069985,0.1715514279\C,0.68640 6832,-0.1306175661,1.6780053162\C,2.066069153,-0.3256847583,2.25328819 23\H,2.0911887343,-0.3257811386,3.3451022206\H,2.5034312954,-1.2702874 761,1.9019593328\H,2.7344656108,0.4739420991,1.9070398725\C,-0.4394367 715,-0.0057298013,2.4036774479\C,-0.5578291703,-0.0672175487,3.8793391 153\Br,-0.8199720078,1.770036341,4.6817502827\H,-1.4479568848,-0.60302 80752,4.2066350661\H,0.3190118421,-0.4574802656,4.3897380335\H,-1.3759 975475,0.1665444349,1.8755070643\H,-0.386370363,0.0683758468,-0.198228 7826\H,1.2530770615,0.7505525842,-0.2094266715\H,1.0345774156,-0.99487 02883,-0.2719686643\\Version=EM64L-G09RevD.01\State=1-A\HF=-2767.64888 8\RMSD=3.984e-09\RMSF=3.519e-06\Dipole=0.3977506,-0.8092235,-0.663431\ Quadrupole=0.6904274,-0.6799532,-0.0104742,0.171269,-0.280752,-0.82785 73\PG=C01 [X(C5H9Br1)]\\@ MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 0 hours 8 minutes 33.2 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Aug 27 19:25:48 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/402267/Gau-20261.chk" -------------------------------- C5H9Br 1-bromo-3-methyl-2-butene -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0085083143,0.0399116553,0.0626423666 C,0,0.0614304862,-0.0176989123,1.5690962549 C,0,1.4410928072,-0.2127661045,2.1443791309 H,0,1.4662123885,-0.2128624848,3.2361931593 H,0,1.8784549497,-1.1573688223,1.7930502714 H,0,2.109489265,0.5868607529,1.7981308112 C,0,-1.0644131173,0.1071888525,2.2947683865 C,0,-1.1828055161,0.0457011051,3.7704300539 Br,0,-1.4449483536,1.8829549948,4.5728412213 H,0,-2.0729332305,-0.4901094214,4.0977260047 H,0,-0.3059645037,-0.3445616118,4.2808289722 H,0,-2.0009738933,0.2794630887,1.7665980029 H,0,-1.0113467088,0.1812945006,-0.307137844 H,0,0.6281007157,0.863471238,-0.3183357328 H,0,0.4096010698,-0.8819516345,-0.3808777257 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5085 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.094 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0988 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0988 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5075 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3453 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0921 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0986 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0982 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.4817 calculate D2E/DX2 analytically ! ! R11 R(7,12) 1.0889 calculate D2E/DX2 analytically ! ! R12 R(8,9) 2.0219 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0893 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 112.0363 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 110.8001 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.9922 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 108.1567 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 108.1963 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 106.4415 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.7184 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.3843 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 124.8966 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.7397 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 110.7056 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 110.0285 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 108.0876 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 107.5338 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 106.4347 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 126.8883 calculate D2E/DX2 analytically ! ! A17 A(2,7,12) 118.2184 calculate D2E/DX2 analytically ! ! A18 A(8,7,12) 114.8917 calculate D2E/DX2 analytically ! ! A19 A(7,8,9) 111.5861 calculate D2E/DX2 analytically ! ! A20 A(7,8,10) 112.641 calculate D2E/DX2 analytically ! ! A21 A(7,8,11) 114.7127 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 102.8136 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 104.1505 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 109.9668 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 179.9474 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) -0.3496 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -59.164 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,7) 120.539 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 58.8735 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,7) -121.4235 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 177.7281 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -60.3459 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 57.0227 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) -1.9596 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) 119.9664 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) -122.6649 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,8) 178.6766 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,12) -1.7971 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,8) -1.6523 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,12) 177.874 calculate D2E/DX2 analytically ! ! D17 D(2,7,8,9) 104.4917 calculate D2E/DX2 analytically ! ! D18 D(2,7,8,10) -140.4559 calculate D2E/DX2 analytically ! ! D19 D(2,7,8,11) -13.6399 calculate D2E/DX2 analytically ! ! D20 D(12,7,8,9) -75.0481 calculate D2E/DX2 analytically ! ! D21 D(12,7,8,10) 40.0042 calculate D2E/DX2 analytically ! ! D22 D(12,7,8,11) 166.8203 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008508 0.039912 0.062642 2 6 0 0.061430 -0.017699 1.569096 3 6 0 1.441093 -0.212766 2.144379 4 1 0 1.466212 -0.212862 3.236193 5 1 0 1.878455 -1.157369 1.793050 6 1 0 2.109489 0.586861 1.798131 7 6 0 -1.064413 0.107189 2.294768 8 6 0 -1.182806 0.045701 3.770430 9 35 0 -1.444948 1.882955 4.572841 10 1 0 -2.072933 -0.490109 4.097726 11 1 0 -0.305965 -0.344562 4.280829 12 1 0 -2.000974 0.279463 1.766598 13 1 0 -1.011347 0.181295 -0.307138 14 1 0 0.628101 0.863471 -0.318336 15 1 0 0.409601 -0.881952 -0.380878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508484 0.000000 3 C 2.539640 1.507471 0.000000 4 H 3.501460 2.188770 1.092103 0.000000 5 H 2.815048 2.156521 1.098632 1.773330 0.000000 6 H 2.779423 2.147672 1.098201 1.766744 1.759471 7 C 2.477514 1.345259 2.530326 2.718967 3.242113 8 C 3.894477 2.529429 3.097691 2.714693 3.837802 9 Br 5.084411 3.860589 4.314940 3.828046 5.292997 10 H 4.571129 3.342551 4.029995 3.653034 4.622795 11 H 4.247330 2.755959 2.762969 2.061364 3.409016 12 H 2.645537 2.093042 3.497546 3.797825 4.137047 13 H 1.093998 2.170416 3.489940 4.341527 3.814939 14 H 1.098767 2.158698 2.807883 3.807309 3.178857 15 H 1.098825 2.161146 2.808684 3.827180 2.638058 6 7 8 9 10 6 H 0.000000 7 C 3.248136 0.000000 8 C 3.875825 1.481680 0.000000 9 Br 4.691791 2.913377 2.021901 0.000000 10 H 4.892919 2.150473 1.089286 2.500307 0.000000 11 H 3.586886 2.173421 1.087043 2.518806 1.782383 12 H 4.122062 1.088939 2.177013 3.279535 2.455927 13 H 3.786325 2.603502 4.083423 5.186314 4.580456 14 H 2.598164 3.203885 4.546002 5.409297 5.350642 15 H 3.129714 3.210950 4.541988 5.968534 5.135602 11 12 13 14 15 11 H 0.000000 12 H 3.095775 0.000000 13 H 4.671566 2.299865 0.000000 14 H 4.846043 3.405884 1.775747 0.000000 15 H 4.746823 3.430949 1.776238 1.760158 0.000000 Stoichiometry C5H9Br Framework group C1[X(C5H9Br)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.155358 0.902223 -0.400755 2 6 0 -1.998603 0.043114 0.045756 3 6 0 -2.204107 -1.438350 -0.142664 4 1 0 -1.342301 -2.042384 0.149093 5 1 0 -3.074174 -1.785887 0.431090 6 1 0 -2.419715 -1.657062 -1.197046 7 6 0 -0.890623 0.607213 0.559463 8 6 0 0.312079 -0.094842 1.065428 9 35 0 1.851430 0.032020 -0.239328 10 1 0 0.719112 0.365626 1.964781 11 1 0 0.182997 -1.162908 1.221105 12 1 0 -0.844024 1.693779 0.614156 13 1 0 -2.960327 1.967176 -0.243687 14 1 0 -3.367886 0.746744 -1.467501 15 1 0 -4.074055 0.638057 0.141122 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4859290 0.8587863 0.8235167 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 259 primitive gaussians, 123 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 378.3694906486 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 7.54D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/402267/Gau-20261.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=30206508. 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) = -2767.64888798 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0064 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 123 NOA= 37 NOB= 37 NVA= 86 NVB= 86 **** Warning!!: The largest alpha MO coefficient is 0.19669256D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 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=30179211. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 6.63D-15 2.08D-09 XBig12= 1.10D+02 7.90D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.63D-15 2.08D-09 XBig12= 1.30D+01 9.00D-01. 45 vectors produced by pass 2 Test12= 6.63D-15 2.08D-09 XBig12= 2.18D-01 7.67D-02. 45 vectors produced by pass 3 Test12= 6.63D-15 2.08D-09 XBig12= 1.18D-03 4.79D-03. 45 vectors produced by pass 4 Test12= 6.63D-15 2.08D-09 XBig12= 1.58D-06 1.62D-04. 19 vectors produced by pass 5 Test12= 6.63D-15 2.08D-09 XBig12= 1.01D-09 3.40D-06. 3 vectors produced by pass 6 Test12= 6.63D-15 2.08D-09 XBig12= 6.48D-13 1.07D-07. 1 vectors produced by pass 7 Test12= 6.63D-15 2.08D-09 XBig12= 5.24D-16 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 248 with 48 vectors. Isotropic polarizability for W= 0.000000 73.80 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88274 -61.84538 -56.36612 -56.36245 -56.36238 Alpha occ. eigenvalues -- -10.24085 -10.20970 -10.19167 -10.19080 -10.18871 Alpha occ. eigenvalues -- -8.55701 -6.51072 -6.49832 -6.49813 -2.62635 Alpha occ. eigenvalues -- -2.62297 -2.62280 -2.61293 -2.61292 -0.83047 Alpha occ. eigenvalues -- -0.78120 -0.70770 -0.70186 -0.63330 -0.53017 Alpha occ. eigenvalues -- -0.48129 -0.45658 -0.44111 -0.41311 -0.39407 Alpha occ. eigenvalues -- -0.38636 -0.38014 -0.36834 -0.34852 -0.26720 Alpha occ. eigenvalues -- -0.26155 -0.24291 Alpha virt. eigenvalues -- -0.02561 0.04797 0.08869 0.11069 0.11833 Alpha virt. eigenvalues -- 0.14115 0.15638 0.16702 0.17681 0.19240 Alpha virt. eigenvalues -- 0.21240 0.22396 0.23707 0.28819 0.32405 Alpha virt. eigenvalues -- 0.41414 0.44230 0.44928 0.47530 0.47734 Alpha virt. eigenvalues -- 0.49692 0.50292 0.51195 0.52138 0.53237 Alpha virt. eigenvalues -- 0.55467 0.56641 0.56872 0.61631 0.63568 Alpha virt. eigenvalues -- 0.64897 0.71826 0.72622 0.74788 0.77356 Alpha virt. eigenvalues -- 0.79212 0.81642 0.83482 0.86538 0.87769 Alpha virt. eigenvalues -- 0.89426 0.90159 0.91097 0.93938 0.95528 Alpha virt. eigenvalues -- 0.97388 0.99679 1.09762 1.16914 1.20604 Alpha virt. eigenvalues -- 1.30931 1.34869 1.42462 1.45711 1.52157 Alpha virt. eigenvalues -- 1.54637 1.58404 1.74508 1.81376 1.83429 Alpha virt. eigenvalues -- 1.84707 1.88578 1.93238 2.00819 2.03465 Alpha virt. eigenvalues -- 2.07113 2.09376 2.19054 2.21400 2.23980 Alpha virt. eigenvalues -- 2.27070 2.36355 2.41067 2.47273 2.49438 Alpha virt. eigenvalues -- 2.50766 2.65714 2.87074 3.02063 4.08785 Alpha virt. eigenvalues -- 4.18705 4.27318 4.30635 4.52773 8.62872 Alpha virt. eigenvalues -- 72.77923 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.170620 0.368160 -0.085053 0.005031 -0.002159 -0.002386 2 C 0.368160 4.584868 0.382242 -0.023338 -0.031441 -0.030813 3 C -0.085053 0.382242 5.180119 0.362871 0.363814 0.365777 4 H 0.005031 -0.023338 0.362871 0.549449 -0.028128 -0.027075 5 H -0.002159 -0.031441 0.363814 -0.028128 0.570433 -0.035180 6 H -0.002386 -0.030813 0.365777 -0.027075 -0.035180 0.560314 7 C -0.029421 0.704546 -0.049914 -0.007668 0.000284 0.000078 8 C 0.006924 -0.024717 -0.019669 0.002333 0.000216 0.000525 9 Br -0.000240 -0.002714 0.000595 0.000268 -0.000040 0.000140 10 H -0.000173 0.002219 0.000349 -0.000046 0.000023 -0.000016 11 H 0.000045 -0.006805 0.003737 0.006347 -0.000177 -0.000211 12 H -0.015551 -0.030758 0.007210 -0.000041 -0.000167 -0.000166 13 H 0.365264 -0.029123 0.005031 -0.000176 -0.000053 -0.000017 14 H 0.363374 -0.031285 -0.001447 -0.000056 -0.000717 0.004547 15 H 0.363886 -0.032073 -0.000725 -0.000031 0.004258 -0.000736 7 8 9 10 11 12 1 C -0.029421 0.006924 -0.000240 -0.000173 0.000045 -0.015551 2 C 0.704546 -0.024717 -0.002714 0.002219 -0.006805 -0.030758 3 C -0.049914 -0.019669 0.000595 0.000349 0.003737 0.007210 4 H -0.007668 0.002333 0.000268 -0.000046 0.006347 -0.000041 5 H 0.000284 0.000216 -0.000040 0.000023 -0.000177 -0.000167 6 H 0.000078 0.000525 0.000140 -0.000016 -0.000211 -0.000166 7 C 4.937849 0.356590 -0.054082 -0.028671 -0.034881 0.357008 8 C 0.356590 5.116996 0.235350 0.364620 0.361163 -0.060755 9 Br -0.054082 0.235350 35.070023 -0.044027 -0.038046 0.002842 10 H -0.028671 0.364620 -0.044027 0.550029 -0.033700 -0.004122 11 H -0.034881 0.361163 -0.038046 -0.033700 0.548587 0.004947 12 H 0.357008 -0.060755 0.002842 -0.004122 0.004947 0.597057 13 H -0.004769 0.000037 -0.000006 -0.000009 0.000010 0.008132 14 H -0.000815 -0.000141 0.000051 -0.000002 -0.000002 0.000262 15 H -0.001398 -0.000224 -0.000007 0.000012 0.000003 0.000216 13 14 15 1 C 0.365264 0.363374 0.363886 2 C -0.029123 -0.031285 -0.032073 3 C 0.005031 -0.001447 -0.000725 4 H -0.000176 -0.000056 -0.000031 5 H -0.000053 -0.000717 0.004258 6 H -0.000017 0.004547 -0.000736 7 C -0.004769 -0.000815 -0.001398 8 C 0.000037 -0.000141 -0.000224 9 Br -0.000006 0.000051 -0.000007 10 H -0.000009 -0.000002 0.000012 11 H 0.000010 -0.000002 0.000003 12 H 0.008132 0.000262 0.000216 13 H 0.550286 -0.026404 -0.027153 14 H -0.026404 0.568947 -0.036535 15 H -0.027153 -0.036535 0.574266 Mulliken charges: 1 1 C -0.508321 2 C 0.201031 3 C -0.514935 4 H 0.160261 5 H 0.159035 6 H 0.165218 7 C -0.144736 8 C -0.339247 9 Br -0.170107 10 H 0.193515 11 H 0.188984 12 H 0.133886 13 H 0.158951 14 H 0.160222 15 H 0.156243 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032904 2 C 0.201031 3 C -0.030422 7 C -0.010849 8 C 0.043252 9 Br -0.170107 APT charges: 1 1 C 0.054619 2 C 0.201360 3 C 0.023069 4 H -0.007172 5 H -0.019297 6 H -0.009386 7 C -0.214483 8 C 0.515351 9 Br -0.401549 10 H -0.044871 11 H -0.029888 12 H 0.002514 13 H -0.011695 14 H -0.029197 15 H -0.029375 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015648 2 C 0.201360 3 C -0.012786 7 C -0.211969 8 C 0.440592 9 Br -0.401549 Electronic spatial extent (au): = 1372.4617 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6554 Y= -0.3129 Z= 0.9732 Tot= 2.8454 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.8914 YY= -48.8741 ZZ= -49.0971 XY= 0.4117 XZ= 1.3525 YZ= 0.0191 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6039 YY= 0.4134 ZZ= 0.1905 XY= 0.4117 XZ= 1.3525 YZ= 0.0191 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.1716 YYY= 1.7922 ZZZ= -6.7809 XYY= 16.1337 XXY= -0.6187 XXZ= -7.2837 XZZ= 21.5682 YZZ= -0.1810 YYZ= -0.7777 XYZ= 0.1499 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1244.6887 YYYY= -235.2430 ZZZZ= -144.4583 XXXY= 8.6109 XXXZ= -23.7162 YYYX= -1.7637 YYYZ= -0.5786 ZZZX= -5.6788 ZZZY= 1.3380 XXYY= -253.2144 XXZZ= -232.6662 YYZZ= -64.6642 XXYZ= -1.5219 YYXZ= -4.4098 ZZXY= 3.7687 N-N= 3.783694906486D+02 E-N=-7.343670936918D+03 KE= 2.749996250538D+03 Exact polarizability: 104.189 3.908 61.302 3.011 1.755 55.917 Approx polarizability: 145.499 10.579 87.791 1.968 4.185 86.204 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 --- -12.8996 -6.8045 -0.0150 -0.0091 0.0018 12.0943 Low frequencies --- 28.1583 97.4499 122.8022 Diagonal vibrational polarizability: 15.1892470 12.4949458 3.4969568 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 -- 28.0071 97.4458 122.7896 Red. masses -- 3.4217 1.8520 1.3867 Frc consts -- 0.0016 0.0104 0.0123 IR Inten -- 0.3996 1.2218 0.4908 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.02 0.13 0.03 -0.10 -0.09 -0.02 0.08 2 6 0.07 0.04 0.01 0.05 -0.02 0.04 -0.04 0.01 0.00 3 6 0.26 0.03 -0.14 -0.01 -0.01 0.04 0.00 0.01 -0.05 4 1 0.34 0.12 -0.19 -0.21 -0.08 0.49 -0.17 -0.02 0.38 5 1 0.29 -0.14 -0.21 -0.31 0.12 -0.34 -0.29 0.06 -0.45 6 1 0.32 0.11 -0.17 0.46 -0.07 -0.05 0.49 -0.01 -0.15 7 6 -0.01 0.11 0.11 0.03 -0.05 0.10 -0.03 0.03 -0.04 8 6 0.02 0.17 0.12 0.04 -0.06 0.07 -0.01 0.05 -0.03 9 35 -0.07 -0.05 -0.02 -0.04 0.02 -0.02 0.03 -0.01 0.01 10 1 0.09 0.29 0.02 0.07 -0.09 0.06 -0.03 0.09 -0.04 11 1 0.02 0.19 0.28 0.06 -0.07 0.02 -0.01 0.06 0.00 12 1 -0.11 0.11 0.19 0.06 -0.05 0.09 -0.05 0.03 -0.05 13 1 -0.13 -0.04 0.15 0.19 0.02 -0.16 -0.04 -0.01 -0.09 14 1 0.10 0.04 -0.01 0.21 -0.03 -0.11 -0.29 -0.15 0.14 15 1 0.00 -0.22 -0.07 0.07 0.12 -0.16 0.00 0.07 0.29 4 5 6 A A A Frequencies -- 188.1321 295.0075 305.2001 Red. masses -- 1.1514 3.2846 2.4599 Frc consts -- 0.0240 0.1684 0.1350 IR Inten -- 0.7379 4.8439 2.5006 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 0.02 0.00 0.09 -0.11 -0.07 -0.10 2 6 0.04 0.00 -0.03 0.11 0.04 -0.09 -0.03 0.11 0.07 3 6 0.04 0.00 -0.02 0.15 0.02 0.09 0.11 0.10 0.07 4 1 0.09 0.01 -0.16 0.11 0.06 0.27 0.14 0.15 0.07 5 1 0.13 -0.03 0.10 0.08 0.08 0.03 0.13 0.02 0.06 6 1 -0.11 0.01 0.01 0.29 -0.14 0.09 0.14 0.08 0.07 7 6 0.03 -0.01 -0.01 0.15 0.05 -0.22 -0.04 0.09 0.12 8 6 0.01 -0.02 0.02 0.00 -0.11 -0.13 -0.08 -0.14 -0.07 9 35 -0.03 0.00 0.01 -0.07 0.00 0.04 0.02 -0.01 -0.01 10 1 0.00 -0.03 0.03 -0.10 -0.27 0.00 -0.01 -0.45 0.06 11 1 0.00 -0.02 0.01 -0.14 -0.11 -0.26 -0.17 -0.17 -0.37 12 1 0.05 -0.01 -0.01 0.27 0.04 -0.29 0.02 0.08 0.25 13 1 0.26 0.04 -0.47 -0.11 -0.01 0.36 -0.24 -0.01 -0.32 14 1 -0.36 -0.37 0.14 0.00 0.25 0.06 -0.03 -0.33 -0.08 15 1 0.18 0.37 0.42 0.07 -0.25 0.05 -0.10 -0.07 -0.09 7 8 9 A A A Frequencies -- 396.6244 457.0284 518.2313 Red. masses -- 2.3146 2.4767 2.5979 Frc consts -- 0.2145 0.3048 0.4111 IR Inten -- 0.5913 13.4728 5.8220 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.18 0.01 0.05 -0.04 0.00 0.17 -0.06 0.06 2 6 -0.13 -0.05 0.03 -0.08 -0.03 0.29 0.10 -0.07 -0.01 3 6 0.15 -0.11 0.06 -0.02 0.01 -0.05 -0.04 -0.08 -0.01 4 1 0.31 0.15 0.11 0.03 -0.04 -0.30 -0.17 -0.27 -0.02 5 1 0.23 -0.35 0.04 -0.01 -0.30 -0.22 -0.10 0.13 0.02 6 1 0.27 -0.21 0.05 0.03 0.43 -0.15 -0.14 -0.05 0.00 7 6 -0.12 -0.04 -0.02 0.07 0.03 -0.11 -0.08 0.17 0.07 8 6 -0.09 0.00 -0.06 0.06 0.03 -0.10 -0.10 0.11 -0.15 9 35 0.01 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 0.01 10 1 -0.10 0.02 -0.06 0.01 0.01 -0.07 -0.05 -0.26 0.01 11 1 -0.03 -0.01 -0.04 -0.02 0.04 -0.08 -0.29 0.08 -0.48 12 1 -0.13 -0.04 -0.01 0.15 0.04 -0.35 -0.31 0.17 0.21 13 1 0.33 0.11 0.06 0.09 -0.02 -0.19 0.27 -0.08 0.09 14 1 0.05 0.30 -0.02 0.31 -0.24 -0.03 0.13 0.00 0.06 15 1 -0.08 0.44 -0.05 -0.11 0.15 -0.19 0.15 0.01 0.07 10 11 12 A A A Frequencies -- 583.1077 771.6924 878.6335 Red. masses -- 3.7919 2.5069 1.3778 Frc consts -- 0.7596 0.8796 0.6267 IR Inten -- 48.4778 3.3589 17.5424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 -0.04 0.15 -0.11 0.06 0.03 -0.01 -0.03 2 6 -0.02 0.01 -0.05 -0.03 -0.01 -0.01 0.00 0.00 -0.04 3 6 0.00 0.00 0.00 0.03 0.22 0.02 -0.01 0.01 0.03 4 1 0.02 0.08 0.11 0.05 0.28 0.07 0.04 0.04 -0.07 5 1 0.03 0.08 0.10 0.03 0.25 0.05 -0.01 -0.14 -0.07 6 1 -0.03 -0.19 0.05 0.02 0.16 0.04 0.05 0.16 -0.02 7 6 -0.04 -0.08 0.11 -0.08 -0.13 -0.03 -0.08 0.00 0.14 8 6 0.33 0.07 -0.30 -0.12 -0.04 -0.11 0.01 0.00 -0.05 9 35 -0.03 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.25 0.11 -0.28 -0.13 0.43 -0.35 0.17 -0.01 -0.13 11 1 0.43 0.07 -0.15 0.09 0.01 0.38 0.00 0.01 0.03 12 1 -0.23 -0.08 0.48 -0.12 -0.14 0.18 0.32 0.03 -0.77 13 1 -0.06 0.05 -0.09 0.16 -0.11 0.02 -0.01 -0.03 0.15 14 1 -0.05 0.01 -0.04 0.20 -0.17 0.06 -0.22 0.13 0.00 15 1 -0.08 0.07 -0.05 0.12 -0.11 0.02 0.17 -0.13 0.15 13 14 15 A A A Frequencies -- 899.8091 974.5840 1022.6812 Red. masses -- 1.6355 1.4016 1.2538 Frc consts -- 0.7802 0.7843 0.7726 IR Inten -- 2.4207 0.0742 2.5561 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.00 -0.10 -0.04 -0.05 0.03 0.02 -0.09 2 6 -0.06 -0.05 -0.02 0.03 -0.08 0.01 0.01 0.00 0.01 3 6 -0.01 0.12 0.01 0.10 0.05 0.04 -0.03 -0.01 0.10 4 1 0.09 0.28 0.04 -0.16 -0.38 -0.10 0.06 -0.04 -0.20 5 1 0.05 0.00 0.02 -0.10 0.37 -0.06 -0.07 -0.37 -0.19 6 1 0.06 0.07 0.01 -0.13 0.37 0.02 0.13 0.43 -0.03 7 6 -0.04 -0.08 -0.04 -0.01 0.00 -0.01 0.02 -0.02 -0.04 8 6 0.07 0.11 0.08 0.01 -0.01 0.00 -0.02 0.01 -0.01 9 35 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.18 -0.38 0.45 0.03 0.02 -0.02 -0.06 0.05 -0.01 11 1 0.15 0.01 -0.58 -0.02 -0.01 0.04 0.03 0.00 -0.02 12 1 -0.19 -0.07 -0.16 -0.03 0.00 -0.01 -0.16 -0.03 0.40 13 1 0.13 -0.07 0.07 0.37 -0.15 0.15 -0.13 0.02 0.13 14 1 -0.01 0.03 0.00 -0.14 0.33 -0.09 -0.35 0.16 -0.02 15 1 0.04 0.00 0.03 -0.19 0.34 -0.02 0.27 -0.22 0.22 16 17 18 A A A Frequencies -- 1044.5369 1116.6568 1141.6504 Red. masses -- 1.8688 1.6764 1.2702 Frc consts -- 1.2013 1.2316 0.9754 IR Inten -- 12.8494 1.0755 0.8371 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 -0.01 -0.05 -0.02 0.11 0.01 0.07 0.02 2 6 -0.07 0.01 -0.02 0.07 0.02 -0.16 0.01 -0.08 -0.02 3 6 -0.08 0.02 -0.02 -0.05 -0.01 0.10 0.03 0.04 0.03 4 1 0.13 0.36 0.05 0.10 0.05 -0.23 0.00 -0.04 -0.04 5 1 0.05 -0.24 0.02 -0.08 -0.40 -0.20 -0.02 0.08 -0.03 6 1 0.11 -0.15 -0.02 0.19 0.37 -0.03 0.00 0.13 0.01 7 6 -0.03 0.16 -0.05 0.00 0.00 0.03 -0.05 -0.02 -0.04 8 6 0.10 -0.10 0.05 0.00 0.00 0.00 0.05 -0.02 0.03 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.36 -0.10 -0.08 -0.07 0.02 0.02 0.48 -0.20 -0.08 11 1 -0.12 -0.05 0.28 0.04 0.00 -0.01 -0.48 0.05 0.15 12 1 -0.11 0.15 0.15 0.06 0.00 0.01 -0.49 0.00 -0.15 13 1 0.44 -0.23 0.20 0.15 -0.01 -0.21 -0.27 0.15 -0.14 14 1 -0.08 0.23 -0.04 0.41 -0.15 0.02 0.06 -0.16 0.04 15 1 -0.01 0.16 0.07 -0.32 0.21 -0.26 0.02 -0.12 -0.06 19 20 21 A A A Frequencies -- 1159.8221 1232.4701 1261.1001 Red. masses -- 2.0603 1.1686 2.2021 Frc consts -- 1.6329 1.0458 2.0634 IR Inten -- 0.8229 80.2074 4.7447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 -0.04 0.00 0.00 0.01 0.05 -0.06 0.02 2 6 0.09 -0.06 0.04 -0.01 0.00 -0.01 -0.16 0.21 -0.06 3 6 -0.08 0.05 -0.03 0.00 0.00 0.00 0.06 -0.06 0.02 4 1 0.12 0.38 0.07 0.00 -0.01 0.00 -0.12 -0.38 -0.09 5 1 0.10 -0.18 0.09 0.00 0.01 0.00 -0.07 0.03 -0.11 6 1 0.14 -0.21 -0.01 -0.01 0.02 0.00 -0.10 0.01 0.03 7 6 0.17 -0.11 0.07 0.02 -0.01 -0.03 0.01 -0.12 -0.01 8 6 -0.09 0.10 -0.05 -0.10 0.03 0.04 0.03 0.08 0.01 9 35 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.21 -0.05 -0.12 0.72 -0.04 -0.31 0.25 -0.15 0.02 11 1 -0.63 0.17 -0.04 0.48 -0.08 -0.35 -0.58 0.14 -0.03 12 1 0.07 -0.11 0.07 0.09 -0.02 0.06 0.29 -0.13 0.17 13 1 0.12 -0.07 0.05 0.01 0.00 -0.01 0.25 -0.12 0.09 14 1 -0.11 0.19 -0.06 0.03 -0.02 0.00 0.12 -0.07 0.01 15 1 -0.12 0.18 -0.01 -0.01 0.00 -0.01 0.08 -0.08 0.07 22 23 24 A A A Frequencies -- 1398.3825 1440.4963 1450.5687 Red. masses -- 1.3165 1.3395 1.2547 Frc consts -- 1.5167 1.6376 1.5555 IR Inten -- 1.2474 6.5350 1.8736 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.01 0.10 -0.08 0.04 -0.07 0.03 -0.03 2 6 -0.04 -0.13 -0.02 -0.01 0.07 0.00 0.01 0.04 0.01 3 6 0.00 -0.01 0.00 -0.01 -0.08 -0.01 -0.03 -0.11 -0.02 4 1 0.12 0.21 0.05 0.13 0.17 0.06 0.20 0.29 0.09 5 1 -0.05 0.23 0.06 -0.02 0.27 0.16 -0.02 0.40 0.28 6 1 0.00 0.22 -0.04 0.09 0.28 -0.09 0.17 0.43 -0.16 7 6 -0.05 0.04 -0.02 0.01 -0.02 0.00 0.01 -0.02 0.00 8 6 0.02 0.03 -0.01 -0.01 0.00 0.00 -0.01 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 0.05 -0.16 0.09 0.01 -0.01 0.00 0.00 -0.06 0.02 11 1 -0.12 0.06 0.10 0.00 0.00 0.00 0.04 0.00 0.06 12 1 0.75 -0.01 0.36 -0.15 -0.01 -0.07 -0.18 0.00 -0.08 13 1 -0.09 0.05 -0.04 -0.39 0.05 -0.17 0.26 -0.06 0.11 14 1 -0.09 -0.10 0.05 -0.39 0.32 0.06 0.31 -0.14 -0.07 15 1 -0.02 -0.09 -0.11 -0.24 0.34 -0.30 0.17 -0.15 0.25 25 26 27 A A A Frequencies -- 1498.6146 1503.8911 1517.5430 Red. masses -- 1.0467 1.0909 1.0459 Frc consts -- 1.3850 1.4537 1.4191 IR Inten -- 0.3276 0.7657 14.7728 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.04 0.01 0.03 0.00 0.02 0.01 -0.03 2 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.02 3 6 -0.01 -0.01 0.04 -0.03 0.02 -0.01 0.01 0.01 -0.03 4 1 0.19 0.06 -0.43 -0.14 -0.20 -0.09 -0.21 -0.08 0.44 5 1 -0.21 0.25 -0.13 0.22 0.03 0.37 0.23 -0.29 0.14 6 1 0.17 -0.25 0.04 0.42 0.05 -0.10 -0.15 0.27 -0.04 7 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 8 6 0.00 0.00 0.00 0.04 -0.04 0.04 -0.01 0.01 -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 0.03 -0.01 -0.05 0.42 -0.16 0.02 -0.13 0.05 11 1 0.00 -0.01 -0.03 -0.21 -0.05 -0.39 0.06 0.02 0.13 12 1 -0.01 0.00 0.00 0.05 0.01 0.01 -0.03 0.00 0.01 13 1 -0.22 -0.03 0.49 0.14 -0.02 0.07 -0.11 -0.04 0.45 14 1 0.01 -0.36 0.03 -0.18 -0.16 0.06 -0.07 -0.39 0.06 15 1 -0.05 0.36 0.05 -0.07 -0.13 -0.19 -0.10 0.26 -0.07 28 29 30 A A A Frequencies -- 1521.8356 1529.2593 1734.9233 Red. masses -- 1.0774 1.0960 5.8845 Frc consts -- 1.4702 1.5102 10.4357 IR Inten -- 7.3314 10.7631 33.6136 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.01 0.00 -0.01 0.00 -0.04 0.00 -0.02 2 6 0.00 0.02 0.01 0.02 0.01 0.01 0.40 0.19 0.18 3 6 0.00 -0.01 0.01 -0.04 0.04 0.00 -0.03 -0.04 -0.02 4 1 0.07 0.04 -0.11 -0.17 -0.31 -0.24 0.13 0.23 0.07 5 1 -0.10 0.07 -0.09 0.20 -0.01 0.32 -0.08 -0.13 -0.17 6 1 -0.02 -0.09 0.02 0.49 -0.12 -0.07 -0.17 -0.15 0.04 7 6 0.04 0.00 0.01 -0.03 -0.02 -0.02 -0.39 -0.13 -0.18 8 6 -0.03 0.01 -0.03 -0.03 0.04 -0.03 0.05 0.01 0.04 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.21 0.08 0.07 -0.40 0.16 0.17 -0.04 0.01 11 1 0.15 0.02 0.21 0.20 0.05 0.37 -0.16 0.01 -0.09 12 1 -0.14 0.01 -0.07 0.06 -0.03 0.03 0.33 -0.22 0.14 13 1 0.42 -0.06 0.05 -0.07 0.01 -0.08 0.20 -0.05 0.09 14 1 -0.44 -0.24 0.13 0.06 0.12 -0.03 -0.20 0.00 0.02 15 1 -0.16 -0.36 -0.45 0.03 0.05 0.07 -0.13 0.03 -0.17 31 32 33 A A A Frequencies -- 3029.8241 3038.8126 3075.4893 Red. masses -- 1.0390 1.0412 1.0998 Frc consts -- 5.6197 5.6648 6.1290 IR Inten -- 21.2417 39.6574 9.0888 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.02 -0.02 0.00 -0.01 -0.03 -0.01 0.08 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 -0.03 -0.04 -0.01 0.01 0.00 -0.03 4 1 -0.09 0.05 -0.03 -0.24 0.15 -0.08 0.00 0.00 -0.01 5 1 0.20 0.08 -0.14 0.53 0.20 -0.36 -0.18 -0.07 0.11 6 1 0.04 0.04 0.22 0.10 0.10 0.56 0.05 0.05 0.24 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 13 1 0.07 0.33 0.05 -0.03 -0.14 -0.02 -0.01 0.00 0.02 14 1 -0.10 -0.09 -0.59 0.04 0.03 0.22 -0.14 -0.10 -0.64 15 1 -0.51 -0.15 0.32 0.20 0.06 -0.12 0.55 0.17 -0.32 34 35 36 A A A Frequencies -- 3082.0763 3130.1560 3135.0692 Red. masses -- 1.0992 1.0993 1.0624 Frc consts -- 6.1518 6.3457 6.1524 IR Inten -- 31.0327 18.9416 8.0012 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 -0.03 -0.08 -0.02 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.00 -0.08 0.00 0.00 0.00 0.02 -0.01 0.01 4 1 -0.01 0.01 -0.02 -0.02 0.01 -0.01 -0.21 0.14 -0.07 5 1 -0.50 -0.19 0.31 0.00 0.00 0.00 -0.05 -0.02 0.04 6 1 0.15 0.14 0.68 0.00 0.00 0.00 -0.01 -0.02 -0.07 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 -0.06 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 0.03 0.03 0.06 0.31 0.35 0.63 11 1 0.00 0.00 0.00 -0.01 -0.05 0.00 -0.07 -0.53 0.06 12 1 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 13 1 0.00 -0.01 -0.01 0.17 0.90 0.14 -0.01 -0.08 -0.01 14 1 0.05 0.04 0.23 0.04 0.02 0.25 0.00 0.00 -0.03 15 1 -0.20 -0.06 0.11 0.21 0.05 -0.13 -0.02 0.00 0.01 37 38 39 A A A Frequencies -- 3148.1866 3164.9493 3207.9336 Red. masses -- 1.0941 1.0889 1.1083 Frc consts -- 6.3886 6.4265 6.7197 IR Inten -- 25.4616 11.2493 8.0272 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.07 0.03 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 4 1 0.72 -0.49 0.25 -0.05 0.03 -0.02 0.07 -0.05 0.02 5 1 0.15 0.07 -0.12 0.00 0.00 0.00 0.01 0.00 -0.01 6 1 0.02 0.04 0.20 0.00 0.00 0.00 0.00 0.00 0.01 7 6 0.00 0.00 0.00 0.01 0.08 0.01 0.00 0.02 0.00 8 6 -0.01 0.00 -0.02 0.00 -0.02 0.00 0.02 0.09 0.03 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.11 0.13 0.24 0.02 0.03 0.05 -0.21 -0.22 -0.43 11 1 -0.01 -0.08 0.01 0.02 0.18 -0.02 -0.09 -0.81 0.10 12 1 0.00 -0.05 0.00 -0.04 -0.97 -0.05 0.00 -0.19 -0.01 13 1 0.00 -0.01 0.00 -0.01 -0.08 -0.01 0.00 -0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.00 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 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 Molecular mass: 147.98876 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 328.976408 2101.502191 2191.505385 X 0.999792 -0.000347 0.020376 Y 0.000518 0.999965 -0.008358 Z -0.020373 0.008367 0.999757 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26328 0.04122 0.03952 Rotational constants (GHZ): 5.48593 0.85879 0.82352 Zero-point vibrational energy 335571.8 (Joules/Mol) 80.20358 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.30 140.20 176.67 270.68 424.45 (Kelvin) 439.11 570.65 657.56 745.62 838.96 1110.29 1264.16 1294.62 1402.21 1471.41 1502.85 1606.62 1642.58 1668.72 1773.25 1814.44 2011.96 2072.55 2087.04 2156.17 2163.76 2183.40 2189.58 2200.26 2496.16 4359.24 4372.17 4424.94 4434.41 4503.59 4510.66 4529.53 4553.65 4615.50 Zero-point correction= 0.127813 (Hartree/Particle) Thermal correction to Energy= 0.135771 Thermal correction to Enthalpy= 0.136715 Thermal correction to Gibbs Free Energy= 0.093350 Sum of electronic and zero-point Energies= -2767.521075 Sum of electronic and thermal Energies= -2767.513117 Sum of electronic and thermal Enthalpies= -2767.512173 Sum of electronic and thermal Free Energies= -2767.555538 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.197 26.724 91.268 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.886 Rotational 0.889 2.981 28.806 Vibrational 83.420 20.762 21.576 Vibration 1 0.593 1.984 5.966 Vibration 2 0.603 1.951 3.505 Vibration 3 0.610 1.930 3.056 Vibration 4 0.633 1.856 2.246 Vibration 5 0.689 1.683 1.445 Vibration 6 0.696 1.664 1.388 Vibration 7 0.763 1.477 0.975 Vibration 8 0.815 1.345 0.775 Vibration 9 0.873 1.210 0.614 Vibration 10 0.940 1.068 0.480 Q Log10(Q) Ln(Q) Total Bot 0.115318D-42 -42.938103 -98.868636 Total V=0 0.710330D+16 15.851460 36.499336 Vib (Bot) 0.369857D-56 -56.431966 -129.939404 Vib (Bot) 1 0.739339D+01 0.868844 2.000587 Vib (Bot) 2 0.210710D+01 0.323685 0.745311 Vib (Bot) 3 0.166320D+01 0.220945 0.508745 Vib (Bot) 4 0.106455D+01 0.027165 0.062550 Vib (Bot) 5 0.646450D+00 -0.189465 -0.436259 Vib (Bot) 6 0.621286D+00 -0.206709 -0.475964 Vib (Bot) 7 0.450491D+00 -0.346314 -0.797418 Vib (Bot) 8 0.373074D+00 -0.428205 -0.985978 Vib (Bot) 9 0.311975D+00 -0.505880 -1.164831 Vib (Bot) 10 0.260514D+00 -0.584169 -1.345099 Vib (V=0) 0.227823D+03 2.357597 5.428568 Vib (V=0) 1 0.791028D+01 0.898192 2.068163 Vib (V=0) 2 0.266561D+01 0.425796 0.980432 Vib (V=0) 3 0.223673D+01 0.349614 0.805016 Vib (V=0) 4 0.167612D+01 0.224306 0.516483 Vib (V=0) 5 0.131725D+01 0.119668 0.275546 Vib (V=0) 6 0.129749D+01 0.113105 0.260434 Vib (V=0) 7 0.117301D+01 0.069302 0.159573 Vib (V=0) 8 0.112385D+01 0.050707 0.116757 Vib (V=0) 9 0.108935D+01 0.037166 0.085578 Vib (V=0) 10 0.106380D+01 0.026859 0.061845 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.707617D+08 7.849798 18.074829 Rotational 0.440621D+06 5.644065 12.995940 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003396 -0.000002736 -0.000001848 2 6 0.000004551 -0.000002630 0.000002233 3 6 -0.000001665 0.000000110 0.000001619 4 1 0.000001159 0.000008796 -0.000001234 5 1 0.000003367 0.000007089 0.000001993 6 1 -0.000001123 0.000009180 0.000000503 7 6 -0.000005132 -0.000003169 0.000004084 8 6 0.000000159 -0.000004042 -0.000002875 9 35 -0.000007908 0.000002417 -0.000003349 10 1 0.000000532 -0.000004046 -0.000001024 11 1 -0.000001439 0.000001118 0.000000123 12 1 0.000000464 -0.000005081 -0.000001283 13 1 0.000000757 -0.000005990 -0.000000284 14 1 -0.000001103 -0.000000310 -0.000000741 15 1 0.000003984 -0.000000706 0.000002083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009180 RMS 0.000003519 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005367 RMS 0.000001702 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 --- 0.00079 0.00100 0.00247 0.01452 0.01963 Eigenvalues --- 0.02563 0.04599 0.05747 0.05874 0.06059 Eigenvalues --- 0.06228 0.06614 0.11119 0.11634 0.12459 Eigenvalues --- 0.12773 0.13654 0.14521 0.14782 0.14828 Eigenvalues --- 0.15324 0.16415 0.17567 0.18042 0.21193 Eigenvalues --- 0.25987 0.31986 0.32540 0.32944 0.33105 Eigenvalues --- 0.33494 0.33957 0.34553 0.34771 0.35179 Eigenvalues --- 0.35563 0.35780 0.37222 0.62352 Angle between quadratic step and forces= 81.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019522 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85062 0.00000 0.00000 0.00000 0.00000 2.85063 R2 2.06736 0.00000 0.00000 0.00000 0.00000 2.06736 R3 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 R4 2.07648 0.00000 0.00000 0.00000 0.00000 2.07648 R5 2.84871 0.00000 0.00000 -0.00001 -0.00001 2.84870 R6 2.54217 0.00000 0.00000 0.00001 0.00001 2.54218 R7 2.06378 0.00000 0.00000 -0.00001 -0.00001 2.06377 R8 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 R9 2.07530 0.00000 0.00000 0.00001 0.00001 2.07531 R10 2.79997 0.00000 0.00000 -0.00001 -0.00001 2.79996 R11 2.05780 0.00000 0.00000 0.00000 0.00000 2.05779 R12 3.82084 0.00000 0.00000 0.00004 0.00004 3.82088 R13 2.05845 0.00000 0.00000 0.00000 0.00000 2.05845 R14 2.05421 0.00000 0.00000 0.00000 0.00000 2.05421 A1 1.95540 0.00000 0.00000 0.00000 0.00000 1.95540 A2 1.93383 0.00000 0.00000 0.00000 0.00000 1.93382 A3 1.93718 0.00000 0.00000 0.00000 0.00000 1.93718 A4 1.88769 0.00000 0.00000 0.00000 0.00000 1.88769 A5 1.88838 0.00000 0.00000 0.00000 0.00000 1.88838 A6 1.85775 0.00000 0.00000 0.00000 0.00000 1.85776 A7 2.00221 0.00000 0.00000 -0.00001 -0.00001 2.00221 A8 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A9 2.17986 0.00001 0.00000 0.00000 0.00000 2.17986 A10 1.98513 0.00000 0.00000 0.00000 0.00000 1.98514 A11 1.93218 0.00000 0.00000 0.00001 0.00001 1.93219 A12 1.92036 0.00000 0.00000 -0.00003 -0.00003 1.92033 A13 1.88648 0.00000 0.00000 0.00003 0.00003 1.88652 A14 1.87682 0.00000 0.00000 -0.00003 -0.00003 1.87679 A15 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A16 2.21462 0.00000 0.00000 -0.00001 -0.00001 2.21461 A17 2.06330 0.00000 0.00000 -0.00001 -0.00001 2.06330 A18 2.00524 0.00000 0.00000 0.00001 0.00001 2.00525 A19 1.94754 0.00000 0.00000 -0.00001 -0.00001 1.94753 A20 1.96596 0.00000 0.00000 0.00000 0.00000 1.96596 A21 2.00211 0.00000 0.00000 0.00001 0.00001 2.00212 A22 1.79444 0.00000 0.00000 0.00001 0.00001 1.79444 A23 1.81777 0.00000 0.00000 0.00000 0.00000 1.81777 A24 1.91928 0.00000 0.00000 0.00000 0.00000 1.91928 D1 3.14067 0.00000 0.00000 -0.00003 -0.00003 3.14065 D2 -0.00610 0.00000 0.00000 -0.00008 -0.00008 -0.00619 D3 -1.03261 0.00000 0.00000 -0.00003 -0.00003 -1.03264 D4 2.10380 0.00000 0.00000 -0.00009 -0.00009 2.10372 D5 1.02754 0.00000 0.00000 -0.00002 -0.00002 1.02751 D6 -2.11924 0.00000 0.00000 -0.00008 -0.00008 -2.11932 D7 3.10194 0.00000 0.00000 -0.00013 -0.00013 3.10181 D8 -1.05324 0.00000 0.00000 -0.00008 -0.00008 -1.05331 D9 0.99523 0.00000 0.00000 -0.00008 -0.00008 0.99515 D10 -0.03420 0.00000 0.00000 -0.00007 -0.00007 -0.03427 D11 2.09381 0.00000 0.00000 -0.00002 -0.00002 2.09379 D12 -2.14091 0.00000 0.00000 -0.00002 -0.00002 -2.14093 D13 3.11850 0.00000 0.00000 0.00002 0.00002 3.11852 D14 -0.03136 0.00000 0.00000 -0.00004 -0.00004 -0.03140 D15 -0.02884 0.00000 0.00000 -0.00004 -0.00004 -0.02888 D16 3.10449 0.00000 0.00000 -0.00010 -0.00010 3.10439 D17 1.82372 0.00000 0.00000 -0.00035 -0.00035 1.82338 D18 -2.45142 0.00000 0.00000 -0.00035 -0.00035 -2.45177 D19 -0.23806 0.00000 0.00000 -0.00035 -0.00035 -0.23841 D20 -1.30984 0.00000 0.00000 -0.00029 -0.00029 -1.31012 D21 0.69821 0.00000 0.00000 -0.00029 -0.00029 0.69792 D22 2.91156 0.00000 0.00000 -0.00029 -0.00029 2.91127 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000980 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-8.371507D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5085 -DE/DX = 0.0 ! ! R2 R(1,13) 1.094 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0988 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0988 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5075 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3453 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0986 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0982 -DE/DX = 0.0 ! ! R10 R(7,8) 1.4817 -DE/DX = 0.0 ! ! R11 R(7,12) 1.0889 -DE/DX = 0.0 ! ! R12 R(8,9) 2.0219 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0893 -DE/DX = 0.0 ! ! R14 R(8,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,13) 112.0363 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.8001 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.9922 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.1567 -DE/DX = 0.0 ! ! A5 A(13,1,15) 108.1963 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.4415 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7184 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.3843 -DE/DX = 0.0 ! ! A9 A(3,2,7) 124.8966 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.7397 -DE/DX = 0.0 ! ! A11 A(2,3,5) 110.7056 -DE/DX = 0.0 ! ! A12 A(2,3,6) 110.0285 -DE/DX = 0.0 ! ! A13 A(4,3,5) 108.0876 -DE/DX = 0.0 ! ! A14 A(4,3,6) 107.5338 -DE/DX = 0.0 ! ! A15 A(5,3,6) 106.4347 -DE/DX = 0.0 ! ! A16 A(2,7,8) 126.8883 -DE/DX = 0.0 ! ! A17 A(2,7,12) 118.2184 -DE/DX = 0.0 ! ! A18 A(8,7,12) 114.8917 -DE/DX = 0.0 ! ! A19 A(7,8,9) 111.5861 -DE/DX = 0.0 ! ! A20 A(7,8,10) 112.641 -DE/DX = 0.0 ! ! A21 A(7,8,11) 114.7127 -DE/DX = 0.0 ! ! A22 A(9,8,10) 102.8136 -DE/DX = 0.0 ! ! A23 A(9,8,11) 104.1505 -DE/DX = 0.0 ! ! A24 A(10,8,11) 109.9668 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 179.9474 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -0.3496 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -59.164 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) 120.539 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 58.8735 -DE/DX = 0.0 ! ! D6 D(15,1,2,7) -121.4235 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.7281 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -60.3459 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 57.0227 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) -1.9596 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 119.9664 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -122.6649 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 178.6766 -DE/DX = 0.0 ! ! D14 D(1,2,7,12) -1.7971 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) -1.6523 -DE/DX = 0.0 ! ! D16 D(3,2,7,12) 177.874 -DE/DX = 0.0 ! ! D17 D(2,7,8,9) 104.4917 -DE/DX = 0.0 ! ! D18 D(2,7,8,10) -140.4559 -DE/DX = 0.0 ! ! D19 D(2,7,8,11) -13.6399 -DE/DX = 0.0 ! ! D20 D(12,7,8,9) -75.0481 -DE/DX = 0.0 ! ! D21 D(12,7,8,10) 40.0042 -DE/DX = 0.0 ! ! D22 D(12,7,8,11) 166.8203 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C5H9Br1\BESSELMAN\27-Aug-201 9\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C5H9Br 1-bromo-3-methyl-2-butene\\0,1\C,0.0085083143,0.0399116553 ,0.0626423666\C,0.0614304862,-0.0176989123,1.5690962549\C,1.4410928072 ,-0.2127661045,2.1443791309\H,1.4662123885,-0.2128624848,3.2361931593\ H,1.8784549497,-1.1573688223,1.7930502714\H,2.109489265,0.5868607529,1 .7981308112\C,-1.0644131173,0.1071888525,2.2947683865\C,-1.1828055161, 0.0457011051,3.7704300539\Br,-1.4449483536,1.8829549948,4.5728412213\H ,-2.0729332305,-0.4901094214,4.0977260047\H,-0.3059645037,-0.344561611 8,4.2808289722\H,-2.0009738933,0.2794630887,1.7665980029\H,-1.01134670 88,0.1812945006,-0.307137844\H,0.6281007157,0.863471238,-0.3183357328\ 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STARK Job cpu time: 0 days 0 hours 3 minutes 24.4 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Aug 27 19:29:12 2019.