Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/352197/Gau-23763.inp" -scrdir="/scratch/webmo-13362/352197/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23764. 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 26-Mar-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #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; ----------- C5H10Br(1+) ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 Br 1 B2 2 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 7 B9 6 A8 1 D7 0 H 6 B10 1 A9 2 D8 0 H 6 B11 1 A10 2 D9 0 C 1 B12 2 A11 3 D10 0 H 13 B13 1 A12 2 D11 0 H 13 B14 1 A13 2 D12 0 H 13 B15 1 A14 2 D13 0 Variables: B1 1.77669 B2 1.90021 B3 1.11275 B4 1.11304 B5 1.52079 B6 1.53258 B7 1.11369 B8 1.11439 B9 1.11477 B10 1.11503 B11 1.11514 B12 1.51821 B13 1.11295 B14 1.11338 B15 1.1133 A1 62.21268 A2 114.25823 A3 113.94562 A4 112.15835 A5 111.50947 A6 111.72258 A7 110.75396 A8 111.00156 A9 108.56138 A10 109.33362 A11 110.5222 A12 110.40502 A13 110.51756 A14 110.40795 D1 106.97494 D2 -106.51777 D3 -110.22257 D4 69.1976 D5 -62.45008 D6 57.82788 D7 177.60167 D8 -170.88924 D9 -53.74423 D10 111.45321 D11 -53.32276 D12 67.16463 D13 -172.63664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7767 estimate D2E/DX2 ! ! R2 R(1,3) 1.9002 estimate D2E/DX2 ! ! R3 R(1,6) 1.5208 estimate D2E/DX2 ! ! R4 R(1,13) 1.5182 estimate D2E/DX2 ! ! R5 R(2,3) 1.9025 estimate D2E/DX2 ! ! R6 R(2,4) 1.1127 estimate D2E/DX2 ! ! R7 R(2,5) 1.113 estimate D2E/DX2 ! ! R8 R(6,7) 1.5326 estimate D2E/DX2 ! ! R9 R(6,11) 1.115 estimate D2E/DX2 ! ! R10 R(6,12) 1.1151 estimate D2E/DX2 ! ! R11 R(7,8) 1.1137 estimate D2E/DX2 ! ! R12 R(7,9) 1.1144 estimate D2E/DX2 ! ! R13 R(7,10) 1.1148 estimate D2E/DX2 ! ! R14 R(13,14) 1.113 estimate D2E/DX2 ! ! R15 R(13,15) 1.1134 estimate D2E/DX2 ! ! R16 R(13,16) 1.1133 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.1583 estimate D2E/DX2 ! ! A2 A(2,1,13) 110.5222 estimate D2E/DX2 ! ! A3 A(3,1,6) 117.3261 estimate D2E/DX2 ! ! A4 A(3,1,13) 117.805 estimate D2E/DX2 ! ! A5 A(6,1,13) 121.0396 estimate D2E/DX2 ! ! A6 A(1,2,4) 114.2582 estimate D2E/DX2 ! ! A7 A(1,2,5) 113.9456 estimate D2E/DX2 ! ! A8 A(3,2,4) 115.3133 estimate D2E/DX2 ! ! A9 A(3,2,5) 114.8119 estimate D2E/DX2 ! ! A10 A(4,2,5) 121.8791 estimate D2E/DX2 ! ! A11 A(1,6,7) 111.5095 estimate D2E/DX2 ! ! A12 A(1,6,11) 108.5614 estimate D2E/DX2 ! ! A13 A(1,6,12) 109.3336 estimate D2E/DX2 ! ! A14 A(7,6,11) 108.8511 estimate D2E/DX2 ! ! A15 A(7,6,12) 110.8546 estimate D2E/DX2 ! ! A16 A(11,6,12) 107.622 estimate D2E/DX2 ! ! A17 A(6,7,8) 111.7226 estimate D2E/DX2 ! ! A18 A(6,7,9) 110.754 estimate D2E/DX2 ! ! A19 A(6,7,10) 111.0016 estimate D2E/DX2 ! ! A20 A(8,7,9) 107.8693 estimate D2E/DX2 ! ! A21 A(8,7,10) 107.4764 estimate D2E/DX2 ! ! A22 A(9,7,10) 107.849 estimate D2E/DX2 ! ! A23 A(1,13,14) 110.405 estimate D2E/DX2 ! ! A24 A(1,13,15) 110.5176 estimate D2E/DX2 ! ! A25 A(1,13,16) 110.4079 estimate D2E/DX2 ! ! A26 A(14,13,15) 108.8534 estimate D2E/DX2 ! ! A27 A(14,13,16) 107.9685 estimate D2E/DX2 ! ! A28 A(15,13,16) 108.621 estimate D2E/DX2 ! ! D1 D(6,1,2,4) -3.2476 estimate D2E/DX2 ! ! D2 D(6,1,2,5) 143.2597 estimate D2E/DX2 ! ! D3 D(13,1,2,4) -141.5719 estimate D2E/DX2 ! ! D4 D(13,1,2,5) 4.9354 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 69.1976 estimate D2E/DX2 ! ! D6 D(2,1,6,11) -170.8892 estimate D2E/DX2 ! ! D7 D(2,1,6,12) -53.7442 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 0.0625 estimate D2E/DX2 ! ! D9 D(3,1,6,11) 119.9756 estimate D2E/DX2 ! ! D10 D(3,1,6,12) -122.8794 estimate D2E/DX2 ! ! D11 D(13,1,6,7) -157.4199 estimate D2E/DX2 ! ! D12 D(13,1,6,11) -37.5067 estimate D2E/DX2 ! ! D13 D(13,1,6,12) 79.6383 estimate D2E/DX2 ! ! D14 D(2,1,13,14) -53.3228 estimate D2E/DX2 ! ! D15 D(2,1,13,15) 67.1646 estimate D2E/DX2 ! ! D16 D(2,1,13,16) -172.6366 estimate D2E/DX2 ! ! D17 D(3,1,13,14) 15.2477 estimate D2E/DX2 ! ! D18 D(3,1,13,15) 135.7351 estimate D2E/DX2 ! ! D19 D(3,1,13,16) -104.0661 estimate D2E/DX2 ! ! D20 D(6,1,13,14) 172.6262 estimate D2E/DX2 ! ! D21 D(6,1,13,15) -66.8865 estimate D2E/DX2 ! ! D22 D(6,1,13,16) 53.3123 estimate D2E/DX2 ! ! D23 D(1,6,7,8) -62.4501 estimate D2E/DX2 ! ! D24 D(1,6,7,9) 57.8279 estimate D2E/DX2 ! ! D25 D(1,6,7,10) 177.6017 estimate D2E/DX2 ! ! D26 D(11,6,7,8) 177.8079 estimate D2E/DX2 ! ! D27 D(11,6,7,9) -61.9142 estimate D2E/DX2 ! ! D28 D(11,6,7,10) 57.8596 estimate D2E/DX2 ! ! D29 D(12,6,7,8) 59.6185 estimate D2E/DX2 ! ! D30 D(12,6,7,9) 179.8964 estimate D2E/DX2 ! ! D31 D(12,6,7,10) -60.3298 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 85 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 1.776693 3 35 0 1.681084 0.000000 0.885860 4 1 0 -0.296185 0.970297 2.233866 5 1 0 -0.289216 -0.975265 2.228444 6 6 0 -0.486864 1.321650 -0.573593 7 6 0 0.517953 2.449952 -0.316550 8 1 0 0.659024 2.636129 0.772366 9 1 0 1.512618 2.199813 -0.752368 10 1 0 0.173246 3.404623 -0.777512 11 1 0 -0.621477 1.202872 -1.674074 12 1 0 -1.482404 1.569429 -0.136504 13 6 0 -0.520031 -1.323345 -0.532238 14 1 0 0.045797 -2.170844 -0.084754 15 1 0 -1.600032 -1.444044 -0.290047 16 1 0 -0.395861 -1.372996 -1.637481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.776693 0.000000 3 Br 1.900208 1.902532 0.000000 4 H 2.453438 1.112748 2.582284 0.000000 5 H 2.449643 1.113043 2.575996 1.945582 0.000000 6 C 1.520791 2.740008 2.928610 2.835777 3.628539 7 C 2.524033 3.263772 2.966635 3.058892 4.342882 8 H 2.824896 2.896923 2.829605 2.413173 4.007679 9 H 2.773671 3.677410 2.747972 3.701496 4.713063 10 H 3.496569 4.259746 4.078215 3.900604 5.332266 11 H 2.153058 3.706876 3.647183 3.928345 4.481553 12 H 2.163160 2.884606 3.676410 2.717485 3.673165 13 C 1.518207 2.711612 2.933794 3.600310 2.792096 14 H 2.172981 2.860009 2.885969 3.919148 2.625362 15 H 2.174740 2.986098 3.772763 3.728162 2.877636 16 H 2.173285 3.701137 3.544864 4.526399 3.887794 6 7 8 9 10 6 C 0.000000 7 C 1.532577 0.000000 8 H 2.202843 1.113688 0.000000 9 H 2.191131 1.114390 1.801057 0.000000 10 H 2.194562 1.114767 1.796854 1.801697 0.000000 11 H 1.115028 2.167113 3.111105 2.529386 2.506614 12 H 1.115142 2.192981 2.559220 3.121991 2.553431 13 C 2.645526 3.919401 4.332389 4.073421 4.784817 14 H 3.566540 4.650636 4.921148 4.658317 5.619786 15 H 2.994763 4.432806 4.783291 4.814564 5.185722 16 H 2.898492 4.146667 4.795126 4.146165 4.887645 11 12 13 14 15 11 H 0.000000 12 H 1.799911 0.000000 13 C 2.774140 3.074233 0.000000 14 H 3.788556 4.040758 1.112951 0.000000 15 H 3.143130 3.019674 1.113385 1.810839 0.000000 16 H 2.585989 3.477265 1.113304 1.800718 1.808495 16 16 H 0.000000 Stoichiometry C5H10Br(1+) Framework group C1[X(C5H10Br)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479021 0.742456 -0.015193 2 6 0 -0.481375 0.338207 1.423856 3 35 0 -0.965868 -0.473313 -0.227304 4 1 0 0.037926 -0.328781 2.147501 5 1 0 -1.158648 1.155362 1.759151 6 6 0 1.880976 0.156473 0.047661 7 6 0 1.857926 -1.370657 -0.079361 8 1 0 1.302645 -1.845833 0.760979 9 1 0 1.368220 -1.680388 -1.031264 10 1 0 2.891808 -1.787526 -0.075589 11 1 0 2.480213 0.578867 -0.792449 12 1 0 2.369048 0.468247 1.000617 13 6 0 0.252397 2.188810 -0.417254 14 1 0 -0.835413 2.393423 -0.533283 15 1 0 0.667936 2.877535 0.352558 16 1 0 0.747975 2.403323 -1.390821 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8248688 2.1577958 1.5520801 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 263 primitive gaussians, 125 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 456.3742470422 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 7.16D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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=32149988. 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) = -2767.90585694 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0066 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.18733 -62.14844 -56.66730 -56.66619 -56.66328 Alpha occ. eigenvalues -- -10.48133 -10.46691 -10.37868 -10.37524 -10.34562 Alpha occ. eigenvalues -- -8.85951 -6.81003 -6.80651 -6.79614 -2.92822 Alpha occ. eigenvalues -- -2.92808 -2.91951 -2.91668 -2.91477 -1.12271 Alpha occ. eigenvalues -- -0.96617 -0.91373 -0.86800 -0.80905 -0.74886 Alpha occ. eigenvalues -- -0.68104 -0.65520 -0.63029 -0.61330 -0.61010 Alpha occ. eigenvalues -- -0.58454 -0.56202 -0.53567 -0.52826 -0.51744 Alpha occ. eigenvalues -- -0.51020 -0.47987 Alpha virt. eigenvalues -- -0.25527 -0.18782 -0.13654 -0.09139 -0.05837 Alpha virt. eigenvalues -- -0.04085 -0.03270 -0.01337 -0.00973 -0.00044 Alpha virt. eigenvalues -- 0.01307 0.02175 0.03283 0.05978 0.07401 Alpha virt. eigenvalues -- 0.08213 0.11276 0.20800 0.21366 0.22225 Alpha virt. eigenvalues -- 0.22611 0.27126 0.29255 0.31565 0.32399 Alpha virt. eigenvalues -- 0.33678 0.39156 0.39633 0.44991 0.45704 Alpha virt. eigenvalues -- 0.47126 0.49600 0.53343 0.56758 0.57664 Alpha virt. eigenvalues -- 0.61444 0.63416 0.66594 0.67675 0.68407 Alpha virt. eigenvalues -- 0.71407 0.72100 0.73106 0.74501 0.75317 Alpha virt. eigenvalues -- 0.76913 0.78572 0.80072 0.84183 0.86184 Alpha virt. eigenvalues -- 0.91754 1.07189 1.18415 1.20635 1.23953 Alpha virt. eigenvalues -- 1.33163 1.40726 1.42294 1.47840 1.55800 Alpha virt. eigenvalues -- 1.61124 1.67720 1.71183 1.76150 1.77206 Alpha virt. eigenvalues -- 1.81522 1.84151 1.87277 1.91564 1.95034 Alpha virt. eigenvalues -- 1.98632 2.01424 2.05850 2.09424 2.13928 Alpha virt. eigenvalues -- 2.16053 2.18852 2.23582 2.37666 2.50467 Alpha virt. eigenvalues -- 2.53175 3.84334 3.99752 4.04760 4.18430 Alpha virt. eigenvalues -- 4.34647 8.44549 74.55191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.095885 0.223154 0.195730 -0.018503 -0.017203 0.337343 2 C 0.223154 5.305328 0.144072 0.360298 0.362724 -0.026271 3 Br 0.195730 0.144072 34.480532 -0.025842 -0.026682 -0.058403 4 H -0.018503 0.360298 -0.025842 0.419285 -0.016534 0.001878 5 H -0.017203 0.362724 -0.026682 -0.016534 0.417869 0.000233 6 C 0.337343 -0.026271 -0.058403 0.001878 0.000233 5.068386 7 C -0.048053 -0.002433 -0.007271 0.001253 0.000083 0.350240 8 H -0.009744 0.002774 -0.003104 0.003416 0.000041 -0.033880 9 H -0.009789 -0.000105 0.001622 0.000004 -0.000018 -0.032740 10 H 0.004654 -0.000117 0.000937 -0.000136 0.000002 -0.024470 11 H -0.043605 0.003848 0.000111 0.000012 -0.000037 0.381027 12 H -0.031713 -0.009801 0.004735 0.000769 0.000095 0.374918 13 C 0.354261 -0.035058 -0.047298 0.000664 0.002237 -0.045721 14 H -0.029014 -0.003104 -0.000423 0.000026 0.001466 0.003625 15 H -0.026686 -0.007181 0.004148 0.000182 0.000334 -0.000430 16 H -0.033067 0.003869 -0.001257 -0.000049 -0.000029 -0.003664 7 8 9 10 11 12 1 C -0.048053 -0.009744 -0.009789 0.004654 -0.043605 -0.031713 2 C -0.002433 0.002774 -0.000105 -0.000117 0.003848 -0.009801 3 Br -0.007271 -0.003104 0.001622 0.000937 0.000111 0.004735 4 H 0.001253 0.003416 0.000004 -0.000136 0.000012 0.000769 5 H 0.000083 0.000041 -0.000018 0.000002 -0.000037 0.000095 6 C 0.350240 -0.033880 -0.032740 -0.024470 0.381027 0.374918 7 C 5.112770 0.374702 0.377412 0.375269 -0.031869 -0.029361 8 H 0.374702 0.560629 -0.034349 -0.022412 0.004282 -0.004647 9 H 0.377412 -0.034349 0.544776 -0.021714 -0.003905 0.003936 10 H 0.375269 -0.022412 -0.021714 0.480704 -0.002971 -0.001651 11 H -0.031869 0.004282 -0.003905 -0.002971 0.512560 -0.028038 12 H -0.029361 -0.004647 0.003936 -0.001651 -0.028038 0.503518 13 C 0.003324 -0.000020 0.000008 -0.000071 -0.003792 0.000326 14 H -0.000147 0.000007 -0.000001 0.000001 0.000071 -0.000077 15 H 0.000027 -0.000003 -0.000001 0.000001 -0.000345 0.000591 16 H 0.000050 0.000002 0.000006 -0.000005 0.004056 -0.000190 13 14 15 16 1 C 0.354261 -0.029014 -0.026686 -0.033067 2 C -0.035058 -0.003104 -0.007181 0.003869 3 Br -0.047298 -0.000423 0.004148 -0.001257 4 H 0.000664 0.000026 0.000182 -0.000049 5 H 0.002237 0.001466 0.000334 -0.000029 6 C -0.045721 0.003625 -0.000430 -0.003664 7 C 0.003324 -0.000147 0.000027 0.000050 8 H -0.000020 0.000007 -0.000003 0.000002 9 H 0.000008 -0.000001 -0.000001 0.000006 10 H -0.000071 0.000001 0.000001 -0.000005 11 H -0.003792 0.000071 -0.000345 0.004056 12 H 0.000326 -0.000077 0.000591 -0.000190 13 C 5.137265 0.365661 0.370581 0.372057 14 H 0.365661 0.504963 -0.020858 -0.021674 15 H 0.370581 -0.020858 0.472757 -0.022160 16 H 0.372057 -0.021674 -0.022160 0.483865 Mulliken charges: 1 1 C 0.056352 2 C -0.321996 3 Br 0.338394 4 H 0.273277 5 H 0.275419 6 C -0.292070 7 C -0.475994 8 H 0.162306 9 H 0.174860 10 H 0.211979 11 H 0.208596 12 H 0.216591 13 C -0.474424 14 H 0.199479 15 H 0.229043 16 H 0.218189 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056352 2 C 0.226700 3 Br 0.338394 6 C 0.133117 7 C 0.073150 13 C 0.172288 Electronic spatial extent (au): = 861.3204 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3393 Y= 1.4681 Z= 1.3614 Tot= 2.0307 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2410 YY= -40.0669 ZZ= -41.2859 XY= 0.3801 XZ= -0.8602 YZ= 0.5712 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9569 YY= 0.1310 ZZ= -1.0880 XY= 0.3801 XZ= -0.8602 YZ= 0.5712 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.5387 YYY= -1.1100 ZZZ= 1.1029 XYY= -8.3223 XXY= -7.4592 XXZ= -1.6946 XZZ= -11.1756 YZZ= -2.7090 YYZ= -2.7886 XYZ= -2.8869 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -427.4360 YYYY= -381.8828 ZZZZ= -146.2108 XXXY= 7.5113 XXXZ= 5.8488 YYYX= 18.0806 YYYZ= 4.1410 ZZZX= 4.7650 ZZZY= 4.2958 XXYY= -133.4981 XXZZ= -100.7987 YYZZ= -88.7284 XXYZ= 4.3920 YYXZ= -0.0955 ZZXY= 5.5824 N-N= 4.563742470422D+02 E-N=-7.482136463438D+03 KE= 2.749866334954D+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 -0.070882642 -0.005510399 0.064969266 2 6 -0.035205997 -0.000732617 -0.051632747 3 35 0.058502945 -0.008305306 0.009573177 4 1 0.010618814 -0.016174437 -0.004263128 5 1 0.009723181 0.016757425 -0.004378347 6 6 0.008058232 0.005836332 -0.012773929 7 6 0.003112936 0.018711847 -0.001614162 8 1 -0.001257010 0.000762569 -0.011638143 9 1 -0.011661915 0.005415094 0.003249946 10 1 0.003754719 -0.011919792 0.005921852 11 1 0.000386076 -0.000684819 0.011767129 12 1 0.010356853 -0.006382447 -0.004456245 13 6 0.013465133 -0.009752639 -0.008233654 14 1 -0.008805809 0.006932729 -0.005543776 15 1 0.011436380 0.004998640 -0.002226077 16 1 -0.001601897 0.000047820 0.011278837 ------------------------------------------------------------------- Cartesian Forces: Max 0.070882642 RMS 0.020299474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064591087 RMS 0.012401239 Search for a local minimum. Step number 1 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00335 0.00491 0.00525 0.01924 0.02907 Eigenvalues --- 0.03701 0.04457 0.04926 0.05429 0.05517 Eigenvalues --- 0.05705 0.05756 0.08142 0.10074 0.12055 Eigenvalues --- 0.15348 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18202 Eigenvalues --- 0.18467 0.20060 0.20197 0.21923 0.29187 Eigenvalues --- 0.30291 0.30540 0.32062 0.32073 0.32100 Eigenvalues --- 0.32140 0.32213 0.32244 0.32253 0.32280 Eigenvalues --- 0.32290 0.32311 RFO step: Lambda=-5.14454126D-02 EMin= 3.35017623D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.653 Iteration 1 RMS(Cart)= 0.06950311 RMS(Int)= 0.00347165 Iteration 2 RMS(Cart)= 0.00429816 RMS(Int)= 0.00085051 Iteration 3 RMS(Cart)= 0.00000690 RMS(Int)= 0.00085049 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00085049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35746 -0.06459 0.00000 -0.21828 -0.21903 3.13843 R2 3.59087 0.04906 0.00000 0.12844 0.12631 3.71718 R3 2.87388 0.00971 0.00000 0.01789 0.01789 2.89176 R4 2.86899 -0.00524 0.00000 -0.00960 -0.00960 2.85940 R5 3.59526 0.01117 0.00000 0.04517 0.04799 3.64325 R6 2.10279 -0.01869 0.00000 -0.03258 -0.03258 2.07021 R7 2.10335 -0.01898 0.00000 -0.03311 -0.03311 2.07024 R8 2.89615 0.00492 0.00000 0.00935 0.00935 2.90550 R9 2.10710 -0.01159 0.00000 -0.02034 -0.02034 2.08676 R10 2.10731 -0.01241 0.00000 -0.02178 -0.02178 2.08554 R11 2.10456 -0.01140 0.00000 -0.01992 -0.01992 2.08464 R12 2.10589 -0.01290 0.00000 -0.02259 -0.02259 2.08331 R13 2.10660 -0.01382 0.00000 -0.02423 -0.02423 2.08237 R14 2.10317 -0.01199 0.00000 -0.02092 -0.02092 2.08225 R15 2.10399 -0.01212 0.00000 -0.02116 -0.02116 2.08283 R16 2.10384 -0.01137 0.00000 -0.01984 -0.01984 2.08400 A1 1.95753 0.00341 0.00000 0.01842 0.01906 1.97659 A2 1.92898 0.00158 0.00000 0.01511 0.01620 1.94517 A3 2.04773 0.00942 0.00000 0.02292 0.02243 2.07016 A4 2.05608 -0.00806 0.00000 -0.02974 -0.02954 2.02655 A5 2.11254 -0.00451 0.00000 -0.01606 -0.01749 2.09505 A6 1.99418 0.00394 0.00000 0.02113 0.02045 2.01463 A7 1.98873 0.00754 0.00000 0.02644 0.02576 2.01448 A8 2.01260 -0.00181 0.00000 -0.02092 -0.02343 1.98917 A9 2.00385 -0.01255 0.00000 -0.03772 -0.04013 1.96371 A10 2.12719 -0.00570 0.00000 -0.01324 -0.01488 2.11231 A11 1.94621 0.03541 0.00000 0.08981 0.08987 2.03608 A12 1.89475 -0.01067 0.00000 -0.02368 -0.02447 1.87028 A13 1.90823 -0.01402 0.00000 -0.03883 -0.03914 1.86909 A14 1.89981 -0.00833 0.00000 -0.01182 -0.01189 1.88792 A15 1.93478 -0.00868 0.00000 -0.01623 -0.01563 1.91915 A16 1.87836 0.00524 0.00000 -0.00247 -0.00341 1.87494 A17 1.94993 0.00330 0.00000 0.01164 0.01159 1.96152 A18 1.93302 0.00220 0.00000 0.00795 0.00789 1.94091 A19 1.93734 -0.00220 0.00000 -0.00940 -0.00937 1.92797 A20 1.88267 -0.00089 0.00000 0.00215 0.00202 1.88469 A21 1.87582 -0.00146 0.00000 -0.00663 -0.00660 1.86922 A22 1.88232 -0.00117 0.00000 -0.00642 -0.00641 1.87591 A23 1.92693 0.00612 0.00000 0.02089 0.02089 1.94782 A24 1.92890 -0.00658 0.00000 -0.02247 -0.02244 1.90646 A25 1.92698 0.00090 0.00000 0.00293 0.00282 1.92980 A26 1.89985 0.00010 0.00000 0.00003 0.00016 1.90001 A27 1.88441 -0.00177 0.00000 -0.00125 -0.00139 1.88302 A28 1.89579 0.00126 0.00000 0.00004 -0.00003 1.89576 D1 -0.05668 -0.00677 0.00000 -0.03698 -0.03608 -0.09277 D2 2.50035 -0.00022 0.00000 0.00929 0.00887 2.50922 D3 -2.47090 -0.00518 0.00000 -0.04752 -0.04705 -2.51795 D4 0.08614 0.00137 0.00000 -0.00125 -0.00210 0.08404 D5 1.20773 0.00159 0.00000 -0.00407 -0.00500 1.20273 D6 -2.98258 0.00610 0.00000 0.02111 0.02000 -2.96258 D7 -0.93801 -0.00148 0.00000 -0.01690 -0.01718 -0.95519 D8 0.00109 -0.00736 0.00000 -0.04596 -0.04561 -0.04452 D9 2.09397 -0.00284 0.00000 -0.02078 -0.02061 2.07336 D10 -2.14465 -0.01043 0.00000 -0.05879 -0.05779 -2.20244 D11 -2.74750 0.00320 0.00000 0.02467 0.02477 -2.72273 D12 -0.65462 0.00771 0.00000 0.04985 0.04977 -0.60484 D13 1.38995 0.00013 0.00000 0.01184 0.01259 1.40254 D14 -0.93066 0.00070 0.00000 0.01148 0.01280 -0.91786 D15 1.17224 0.00053 0.00000 0.01051 0.01171 1.18395 D16 -3.01308 -0.00157 0.00000 -0.00210 -0.00087 -3.01395 D17 0.26612 0.00512 0.00000 0.04102 0.03943 0.30555 D18 2.36902 0.00495 0.00000 0.04005 0.03834 2.40736 D19 -1.81630 0.00285 0.00000 0.02744 0.02576 -1.79054 D20 3.01289 -0.00169 0.00000 -0.01851 -0.01802 2.99488 D21 -1.16739 -0.00186 0.00000 -0.01947 -0.01911 -1.18650 D22 0.93047 -0.00396 0.00000 -0.03208 -0.03168 0.89879 D23 -1.08996 -0.00003 0.00000 0.00184 0.00182 -1.08814 D24 1.00929 0.00256 0.00000 0.01782 0.01788 1.02717 D25 3.09973 0.00109 0.00000 0.00882 0.00886 3.10859 D26 3.10333 -0.00329 0.00000 -0.01666 -0.01685 3.08648 D27 -1.08061 -0.00070 0.00000 -0.00069 -0.00079 -1.08140 D28 1.00984 -0.00217 0.00000 -0.00968 -0.00982 1.00002 D29 1.04054 0.00056 0.00000 0.00324 0.00331 1.04385 D30 3.13978 0.00316 0.00000 0.01921 0.01936 -3.12404 D31 -1.05295 0.00169 0.00000 0.01022 0.01034 -1.04261 Item Value Threshold Converged? Maximum Force 0.064591 0.000450 NO RMS Force 0.012401 0.000300 NO Maximum Displacement 0.234107 0.001800 NO RMS Displacement 0.070684 0.001200 NO Predicted change in Energy=-2.540641D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000810 -0.024509 0.058240 2 6 0 -0.020436 -0.039451 1.718842 3 35 0 1.747431 -0.123884 0.954372 4 1 0 -0.254051 0.919019 2.195177 5 1 0 -0.324976 -0.986800 2.177050 6 6 0 -0.443090 1.313126 -0.539087 7 6 0 0.504464 2.506673 -0.335191 8 1 0 0.639449 2.758716 0.730260 9 1 0 1.498975 2.304390 -0.765772 10 1 0 0.104917 3.405151 -0.832566 11 1 0 -0.572978 1.158112 -1.624676 12 1 0 -1.436293 1.544238 -0.117056 13 6 0 -0.531005 -1.321440 -0.513095 14 1 0 -0.014457 -2.194982 -0.083860 15 1 0 -1.608216 -1.401220 -0.293864 16 1 0 -0.391271 -1.348867 -1.606666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.660785 0.000000 3 Br 1.967047 1.927926 0.000000 4 H 2.349654 1.095506 2.575495 0.000000 5 H 2.349562 1.095523 2.556255 1.907224 0.000000 6 C 1.530255 2.665773 3.015593 2.768981 3.561041 7 C 2.610933 3.313203 3.182415 3.082004 4.382200 8 H 2.933920 3.040145 3.096326 2.515713 4.129432 9 H 2.890004 3.738383 2.986158 3.709389 4.776917 10 H 3.545036 4.288435 4.283116 3.934073 5.341519 11 H 2.134989 3.594242 3.698554 3.840593 4.372102 12 H 2.133614 2.807712 3.750558 2.671145 3.592228 13 C 1.513129 2.624066 2.962916 3.525776 2.718697 14 H 2.175162 2.809998 2.910605 3.866318 2.582216 15 H 2.145475 2.902835 3.801322 3.662321 2.814936 16 H 2.162936 3.593201 3.554370 4.429011 3.801577 6 7 8 9 10 6 C 0.000000 7 C 1.537526 0.000000 8 H 2.207456 1.103146 0.000000 9 H 2.192170 1.102438 1.784183 0.000000 10 H 2.182431 1.101945 1.773704 1.777507 0.000000 11 H 1.104266 2.154593 3.094775 2.518860 2.477127 12 H 1.103619 2.177246 2.549824 3.100719 2.519975 13 C 2.636161 3.969672 4.423072 4.163089 4.779866 14 H 3.563395 4.736877 5.062559 4.795814 5.651221 15 H 2.964005 4.442607 4.837964 4.858897 5.130908 16 H 2.868556 4.157424 4.836924 4.198383 4.842119 11 12 13 14 15 11 H 0.000000 12 H 1.779698 0.000000 13 C 2.717637 3.031255 0.000000 14 H 3.732198 4.000561 1.101880 0.000000 15 H 3.064794 2.955764 1.102185 1.792827 0.000000 16 H 2.513620 3.417757 1.102803 1.782368 1.790850 16 16 H 0.000000 Stoichiometry C5H10Br(1+) Framework group C1[X(C5H10Br)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.481873 0.745286 0.005843 2 6 0 -0.373799 0.386788 1.383345 3 35 0 -1.037608 -0.486462 -0.202117 4 1 0 0.127316 -0.287706 2.086249 5 1 0 -1.044494 1.176518 1.739245 6 6 0 1.898797 0.167353 0.007299 7 6 0 2.020187 -1.361894 -0.095931 8 1 0 1.555026 -1.879029 0.760297 9 1 0 1.547833 -1.738059 -1.018293 10 1 0 3.079775 -1.663527 -0.119888 11 1 0 2.433646 0.613851 -0.849428 12 1 0 2.393299 0.523250 0.927505 13 6 0 0.246800 2.173355 -0.435655 14 1 0 -0.828099 2.398561 -0.525181 15 1 0 0.694465 2.859627 0.301528 16 1 0 0.714368 2.357368 -1.417333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8566941 2.0067334 1.4609275 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 263 primitive gaussians, 125 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 449.4533827219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 7.25D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/352197/Gau-23764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.006953 -0.013617 -0.004838 Ang= 1.84 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=32149770. 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) = -2767.93377400 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.058975322 0.003401077 0.066314420 2 6 -0.021399453 0.001236991 -0.054682432 3 35 0.043663712 -0.001941134 0.002642610 4 1 0.006306068 -0.007189033 0.001112612 5 1 0.004878563 0.007197189 0.000826268 6 6 0.012295383 0.001314779 -0.014718109 7 6 0.003112310 0.004430482 0.002937259 8 1 -0.000620714 -0.000508397 -0.004420408 9 1 -0.004954463 0.001172158 0.001282106 10 1 0.000651135 -0.005815951 0.002501246 11 1 -0.000773304 0.000083902 0.005465277 12 1 0.003318769 -0.004471506 -0.001119012 13 6 0.014569297 -0.004786485 -0.011211135 14 1 -0.004717159 0.003329971 -0.001534828 15 1 0.004084896 0.003200500 -0.000642275 16 1 -0.001439719 -0.000654542 0.005246399 ------------------------------------------------------------------- Cartesian Forces: Max 0.066314420 RMS 0.017341858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055912082 RMS 0.008371639 Search for a local minimum. Step number 2 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.79D-02 DEPred=-2.54D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 5.0454D-01 9.9779D-01 Trust test= 1.10D+00 RLast= 3.33D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.540 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.79620. Iteration 1 RMS(Cart)= 0.11908248 RMS(Int)= 0.02390207 Iteration 2 RMS(Cart)= 0.03575390 RMS(Int)= 0.00395771 Iteration 3 RMS(Cart)= 0.00034559 RMS(Int)= 0.00393403 Iteration 4 RMS(Cart)= 0.00000131 RMS(Int)= 0.00393403 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00393403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13843 -0.05591 -0.39343 0.00000 -0.39563 2.74280 R2 3.71718 0.03258 0.22687 0.00000 0.21480 3.93198 R3 2.89176 -0.00394 0.03213 0.00000 0.03213 2.92389 R4 2.85940 -0.00224 -0.01724 0.00000 -0.01724 2.84216 R5 3.64325 0.01051 0.08619 0.00000 0.10049 3.74374 R6 2.07021 -0.00715 -0.05852 0.00000 -0.05852 2.01168 R7 2.07024 -0.00723 -0.05947 0.00000 -0.05947 2.01077 R8 2.90550 -0.00136 0.01680 0.00000 0.01680 2.92230 R9 2.08676 -0.00529 -0.03653 0.00000 -0.03653 2.05023 R10 2.08554 -0.00435 -0.03911 0.00000 -0.03911 2.04642 R11 2.08464 -0.00446 -0.03578 0.00000 -0.03578 2.04886 R12 2.08331 -0.00518 -0.04057 0.00000 -0.04057 2.04274 R13 2.08237 -0.00611 -0.04352 0.00000 -0.04352 2.03885 R14 2.08225 -0.00545 -0.03758 0.00000 -0.03758 2.04468 R15 2.08283 -0.00435 -0.03802 0.00000 -0.03802 2.04481 R16 2.08400 -0.00537 -0.03565 0.00000 -0.03565 2.04835 A1 1.97659 0.00143 0.03424 0.00000 0.03760 2.01420 A2 1.94517 0.00239 0.02909 0.00000 0.03346 1.97863 A3 2.07016 -0.00174 0.04029 0.00000 0.03757 2.10773 A4 2.02655 -0.00107 -0.05306 0.00000 -0.05180 1.97475 A5 2.09505 -0.00113 -0.03141 0.00000 -0.03827 2.05678 A6 2.01463 0.00582 0.03674 0.00000 0.03319 2.04782 A7 2.01448 0.00473 0.04627 0.00000 0.04275 2.05723 A8 1.98917 -0.00673 -0.04208 0.00000 -0.05250 1.93666 A9 1.96371 -0.00567 -0.07208 0.00000 -0.08132 1.88239 A10 2.11231 -0.00671 -0.02673 0.00000 -0.03257 2.07975 A11 2.03608 0.00429 0.16143 0.00000 0.16132 2.19740 A12 1.87028 -0.00097 -0.04395 0.00000 -0.04776 1.82253 A13 1.86909 -0.00443 -0.07031 0.00000 -0.07160 1.79750 A14 1.88792 0.00009 -0.02136 0.00000 -0.02194 1.86598 A15 1.91915 0.00055 -0.02807 0.00000 -0.02524 1.89391 A16 1.87494 0.00020 -0.00613 0.00000 -0.01083 1.86411 A17 1.96152 0.00111 0.02082 0.00000 0.02053 1.98204 A18 1.94091 0.00029 0.01417 0.00000 0.01382 1.95473 A19 1.92797 -0.00288 -0.01683 0.00000 -0.01668 1.91129 A20 1.88469 0.00009 0.00362 0.00000 0.00296 1.88765 A21 1.86922 0.00057 -0.01185 0.00000 -0.01167 1.85755 A22 1.87591 0.00088 -0.01151 0.00000 -0.01142 1.86450 A23 1.94782 0.00292 0.03752 0.00000 0.03747 1.98528 A24 1.90646 -0.00500 -0.04030 0.00000 -0.04012 1.86634 A25 1.92980 0.00195 0.00506 0.00000 0.00452 1.93432 A26 1.90001 0.00050 0.00029 0.00000 0.00094 1.90095 A27 1.88302 -0.00084 -0.00250 0.00000 -0.00317 1.87985 A28 1.89576 0.00048 -0.00005 0.00000 -0.00041 1.89536 D1 -0.09277 -0.00170 -0.06481 0.00000 -0.06022 -0.15299 D2 2.50922 0.00274 0.01593 0.00000 0.01428 2.52350 D3 -2.51795 -0.00415 -0.08451 0.00000 -0.08231 -2.60026 D4 0.08404 0.00028 -0.00377 0.00000 -0.00781 0.07623 D5 1.20273 -0.00101 -0.00898 0.00000 -0.01269 1.19004 D6 -2.96258 0.00122 0.03593 0.00000 0.03102 -2.93155 D7 -0.95519 -0.00117 -0.03085 0.00000 -0.03118 -0.98637 D8 -0.04452 -0.00627 -0.08193 0.00000 -0.08052 -0.12504 D9 2.07336 -0.00404 -0.03702 0.00000 -0.03681 2.03655 D10 -2.20244 -0.00643 -0.10380 0.00000 -0.09901 -2.30145 D11 -2.72273 0.00340 0.04449 0.00000 0.04462 -2.67811 D12 -0.60484 0.00562 0.08940 0.00000 0.08833 -0.51652 D13 1.40254 0.00323 0.02262 0.00000 0.02612 1.42866 D14 -0.91786 0.00106 0.02299 0.00000 0.02892 -0.88894 D15 1.18395 0.00023 0.02103 0.00000 0.02634 1.21029 D16 -3.01395 -0.00114 -0.00156 0.00000 0.00395 -3.01000 D17 0.30555 0.00669 0.07082 0.00000 0.06335 0.36890 D18 2.40736 0.00585 0.06886 0.00000 0.06078 2.46814 D19 -1.79054 0.00449 0.04627 0.00000 0.03838 -1.75215 D20 2.99488 -0.00292 -0.03237 0.00000 -0.02980 2.96508 D21 -1.18650 -0.00375 -0.03432 0.00000 -0.03237 -1.21887 D22 0.89879 -0.00511 -0.05691 0.00000 -0.05476 0.84403 D23 -1.08814 0.00097 0.00328 0.00000 0.00315 -1.08499 D24 1.02717 0.00208 0.03212 0.00000 0.03239 1.05956 D25 3.10859 0.00149 0.01591 0.00000 0.01601 3.12460 D26 3.08648 -0.00074 -0.03026 0.00000 -0.03134 3.05515 D27 -1.08140 0.00036 -0.00142 0.00000 -0.00209 -1.08349 D28 1.00002 -0.00023 -0.01763 0.00000 -0.01847 0.98156 D29 1.04385 -0.00134 0.00594 0.00000 0.00650 1.05035 D30 -3.12404 -0.00023 0.03478 0.00000 0.03575 -3.08829 D31 -1.04261 -0.00083 0.01857 0.00000 0.01937 -1.02324 Item Value Threshold Converged? Maximum Force 0.055912 0.000450 NO RMS Force 0.008372 0.000300 NO Maximum Displacement 0.435550 0.001800 NO RMS Displacement 0.125368 0.001200 NO Predicted change in Energy=-2.159666D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003600 -0.062094 0.168949 2 6 0 -0.050475 -0.102402 1.619058 3 35 0 1.840949 -0.354367 1.086329 4 1 0 -0.182368 0.822299 2.129713 5 1 0 -0.381792 -1.001758 2.081223 6 6 0 -0.363018 1.300848 -0.469179 7 6 0 0.476618 2.596017 -0.374554 8 1 0 0.594172 2.963269 0.638767 9 1 0 1.460751 2.472875 -0.804457 10 1 0 -0.010510 3.382567 -0.929620 11 1 0 -0.486342 1.081040 -1.524433 12 1 0 -1.350897 1.501823 -0.073681 13 6 0 -0.544727 -1.306213 -0.480196 14 1 0 -0.118183 -2.221398 -0.091337 15 1 0 -1.612413 -1.314472 -0.304556 16 1 0 -0.370515 -1.289763 -1.549918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451427 0.000000 3 Br 2.080714 1.981103 0.000000 4 H 2.158404 1.064536 2.562617 0.000000 5 H 2.163976 1.064053 2.519823 1.835567 0.000000 6 C 1.547255 2.535257 3.164934 2.648751 3.436117 7 C 2.755278 3.396142 3.563754 3.138740 4.439785 8 H 3.119436 3.282512 3.572321 2.722074 4.330661 9 H 3.085111 3.845684 3.422414 3.746144 4.878031 10 H 3.615603 4.317681 4.632130 3.992997 5.331541 11 H 2.099366 3.387042 3.780576 3.675886 4.165302 12 H 2.078441 2.670207 3.870265 2.584988 3.442484 13 C 1.504008 2.469882 3.008564 3.387255 2.584591 14 H 2.177952 2.724001 2.951423 3.768458 2.505400 15 H 2.093068 2.758451 3.844745 3.540690 2.702621 16 H 2.143899 3.399215 3.565857 4.246869 3.642563 6 7 8 9 10 6 C 0.000000 7 C 1.546416 0.000000 8 H 2.215265 1.084211 0.000000 9 H 2.193670 1.080970 1.753380 0.000000 10 H 2.160977 1.078913 1.732423 1.734305 0.000000 11 H 1.084936 2.131823 3.064267 2.499348 2.424302 12 H 1.082920 2.151185 2.535094 3.063060 2.463020 13 C 2.613409 4.035059 4.558251 4.290523 4.740467 14 H 3.550905 4.862251 5.284059 5.003776 5.667339 15 H 2.903099 4.434058 4.904890 4.902879 5.001896 16 H 2.807012 4.147095 4.879472 4.250492 4.727053 11 12 13 14 15 11 H 0.000000 12 H 1.740459 0.000000 13 C 2.606304 2.949616 0.000000 14 H 3.618758 3.922024 1.081996 0.000000 15 H 2.914552 2.837818 1.082068 1.760881 0.000000 16 H 2.373767 3.306566 1.083940 1.749022 1.758934 16 16 H 0.000000 Stoichiometry C5H10Br(1+) Framework group C1[X(C5H10Br)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.500279 0.734743 0.056785 2 6 0 -0.214012 0.456872 1.289350 3 35 0 -1.166725 -0.490210 -0.166722 4 1 0 0.230054 -0.234188 1.966460 5 1 0 -0.863442 1.209684 1.668458 6 6 0 1.929880 0.149100 -0.028425 7 6 0 2.291015 -1.351738 -0.120455 8 1 0 1.974928 -1.927277 0.742306 9 1 0 1.875759 -1.814637 -1.004640 10 1 0 3.362446 -1.461250 -0.184463 11 1 0 2.369002 0.633078 -0.894464 12 1 0 2.416506 0.566986 0.844090 13 6 0 0.281232 2.130881 -0.457860 14 1 0 -0.761560 2.410880 -0.527852 15 1 0 0.779258 2.801930 0.229551 16 1 0 0.722059 2.252997 -1.440554 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9690497 1.7579387 1.3169202 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 263 primitive gaussians, 125 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 439.7427246261 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 7.36D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/352197/Gau-23764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 0.009431 -0.015653 -0.001354 Ang= 2.10 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=32149142. 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) = -2767.95037593 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038871753 0.016827243 0.002738244 2 6 0.006415661 0.000448675 -0.002596431 3 35 0.021436764 0.003109637 -0.001366679 4 1 0.000530875 0.012176635 0.013194555 5 1 -0.006162224 -0.011840982 0.011682586 6 6 0.018670241 -0.006827467 -0.017454861 7 6 0.002511042 -0.014541096 0.011283917 8 1 0.000722087 0.000526144 0.008221266 9 1 0.008226679 -0.003553121 -0.003314226 10 1 -0.007890469 0.004167249 -0.005905030 11 1 -0.002774059 0.000603377 -0.007057255 12 1 -0.010844267 -0.000367615 0.004795776 13 6 0.017372886 0.004776680 -0.014560744 14 1 0.001921263 -0.005374432 0.006100397 15 1 -0.010684336 0.000812345 0.001038195 16 1 -0.000580390 -0.000943271 -0.006799711 ------------------------------------------------------------------- Cartesian Forces: Max 0.038871753 RMS 0.010453925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027154044 RMS 0.007265607 Search for a local minimum. Step number 3 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00335 0.00491 0.00525 0.02043 0.02507 Eigenvalues --- 0.03155 0.04438 0.04626 0.05123 0.05381 Eigenvalues --- 0.05609 0.06014 0.09207 0.10461 0.12842 Eigenvalues --- 0.13727 0.15979 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16309 0.17790 Eigenvalues --- 0.18936 0.19748 0.20733 0.23271 0.29232 Eigenvalues --- 0.30357 0.30558 0.32056 0.32083 0.32117 Eigenvalues --- 0.32151 0.32208 0.32243 0.32252 0.32283 Eigenvalues --- 0.32297 0.35056 RFO step: Lambda=-1.79921864D-02 EMin= 3.35068611D-03 Quartic linear search produced a step of -0.18522. Iteration 1 RMS(Cart)= 0.08973410 RMS(Int)= 0.00474044 Iteration 2 RMS(Cart)= 0.00693859 RMS(Int)= 0.00206976 Iteration 3 RMS(Cart)= 0.00002027 RMS(Int)= 0.00206972 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00206972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74280 0.01969 0.07328 -0.04093 0.03098 2.77378 R2 3.93198 0.01153 -0.03978 0.10465 0.06256 3.99454 R3 2.92389 -0.01572 -0.00595 -0.03610 -0.04205 2.88184 R4 2.84216 0.00385 0.00319 0.00536 0.00856 2.85072 R5 3.74374 0.00862 -0.01861 0.06419 0.04900 3.79274 R6 2.01168 0.01685 0.01084 0.02573 0.03657 2.04825 R7 2.01077 0.01700 0.01101 0.02592 0.03694 2.04771 R8 2.92230 -0.00867 -0.00311 -0.02022 -0.02333 2.89897 R9 2.05023 0.00706 0.00677 0.00784 0.01461 2.06484 R10 2.04642 0.01157 0.00724 0.01835 0.02559 2.07201 R11 2.04886 0.00793 0.00663 0.01040 0.01703 2.06589 R12 2.04274 0.00921 0.00751 0.01223 0.01975 2.06249 R13 2.03885 0.00964 0.00806 0.01224 0.02030 2.05915 R14 2.04468 0.00750 0.00696 0.00852 0.01548 2.06016 R15 2.04481 0.01070 0.00704 0.01640 0.02345 2.06826 R16 2.04835 0.00660 0.00660 0.00680 0.01341 2.06176 A1 2.01420 0.00311 -0.00696 0.06676 0.05679 2.07099 A2 1.97863 0.00621 -0.00620 0.08069 0.07008 2.04872 A3 2.10773 -0.00641 -0.00696 -0.06596 -0.07478 2.03295 A4 1.97475 0.00592 0.00959 -0.03616 -0.03106 1.94369 A5 2.05678 -0.00398 0.00709 -0.01192 -0.01635 2.04044 A6 2.04782 0.00633 -0.00615 0.04383 0.03720 2.08503 A7 2.05723 0.00279 -0.00792 0.02938 0.02114 2.07837 A8 1.93666 -0.00525 0.00972 -0.05284 -0.04092 1.89575 A9 1.88239 0.00481 0.01506 -0.01439 0.00184 1.88423 A10 2.07975 -0.00677 0.00603 -0.03962 -0.03372 2.04602 A11 2.19740 -0.02715 -0.02988 -0.06339 -0.09331 2.10409 A12 1.82253 0.01078 0.00885 0.04118 0.05190 1.87443 A13 1.79750 0.00599 0.01326 -0.01854 -0.00649 1.79100 A14 1.86598 0.00718 0.00406 0.03379 0.03914 1.90512 A15 1.89391 0.00888 0.00467 0.01649 0.01827 1.91218 A16 1.86411 -0.00381 0.00201 -0.00462 -0.00262 1.86150 A17 1.98204 -0.00126 -0.00380 -0.00060 -0.00442 1.97763 A18 1.95473 -0.00186 -0.00256 -0.00520 -0.00778 1.94695 A19 1.91129 -0.00545 0.00309 -0.03043 -0.02747 1.88382 A20 1.88765 0.00168 -0.00055 0.00937 0.00889 1.89654 A21 1.85755 0.00368 0.00216 0.01403 0.01607 1.87363 A22 1.86450 0.00385 0.00211 0.01506 0.01702 1.88152 A23 1.98528 -0.00324 -0.00694 -0.00328 -0.01035 1.97493 A24 1.86634 -0.00102 0.00743 -0.02218 -0.01483 1.85151 A25 1.93432 0.00355 -0.00084 0.02263 0.02186 1.95618 A26 1.90095 0.00079 -0.00017 -0.00359 -0.00407 1.89688 A27 1.87985 0.00114 0.00059 0.01319 0.01379 1.89363 A28 1.89536 -0.00124 0.00008 -0.00777 -0.00754 1.88781 D1 -0.15299 0.00125 0.01115 0.04019 0.05317 -0.09982 D2 2.52350 0.00458 -0.00265 0.10358 0.10426 2.62776 D3 -2.60026 -0.00381 0.01525 -0.12487 -0.11338 -2.71364 D4 0.07623 -0.00048 0.00145 -0.06147 -0.06229 0.01394 D5 1.19004 -0.00569 0.00235 -0.12642 -0.12443 1.06561 D6 -2.93155 -0.00547 -0.00575 -0.08420 -0.09123 -3.02278 D7 -0.98637 -0.00367 0.00578 -0.08167 -0.07806 -1.06443 D8 -0.12504 -0.00238 0.01491 -0.13629 -0.11705 -0.24209 D9 2.03655 -0.00217 0.00682 -0.09408 -0.08384 1.95271 D10 -2.30145 -0.00036 0.01834 -0.09155 -0.07067 -2.37213 D11 -2.67811 0.00397 -0.00826 0.08634 0.07682 -2.60129 D12 -0.51652 0.00418 -0.01636 0.12855 0.11002 -0.40650 D13 1.42866 0.00599 -0.00484 0.13108 0.12319 1.55186 D14 -0.88894 0.00418 -0.00536 0.11340 0.10864 -0.78030 D15 1.21029 0.00249 -0.00488 0.09166 0.08760 1.29789 D16 -3.01000 0.00235 -0.00073 0.08156 0.08148 -2.92852 D17 0.36890 0.00546 -0.01173 0.12620 0.11376 0.48266 D18 2.46814 0.00377 -0.01126 0.10447 0.09272 2.56086 D19 -1.75215 0.00363 -0.00711 0.09436 0.08660 -1.66555 D20 2.96508 -0.00416 0.00552 -0.09066 -0.08530 2.87978 D21 -1.21887 -0.00585 0.00600 -0.11239 -0.10634 -1.32521 D22 0.84403 -0.00600 0.01014 -0.12249 -0.11246 0.73157 D23 -1.08499 0.00212 -0.00058 0.03998 0.03926 -1.04573 D24 1.05956 0.00194 -0.00600 0.04793 0.04169 1.10125 D25 3.12460 0.00204 -0.00297 0.04366 0.04053 -3.11805 D26 3.05515 0.00098 0.00580 -0.00447 0.00181 3.05696 D27 -1.08349 0.00081 0.00039 0.00348 0.00424 -1.07925 D28 0.98156 0.00090 0.00342 -0.00078 0.00308 0.98464 D29 1.05035 -0.00260 -0.00120 -0.02442 -0.02583 1.02452 D30 -3.08829 -0.00278 -0.00662 -0.01647 -0.02341 -3.11170 D31 -1.02324 -0.00268 -0.00359 -0.02074 -0.02457 -1.04781 Item Value Threshold Converged? Maximum Force 0.027154 0.000450 NO RMS Force 0.007266 0.000300 NO Maximum Displacement 0.288483 0.001800 NO RMS Displacement 0.090623 0.001200 NO Predicted change in Energy=-1.204549D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106756 -0.022675 0.184899 2 6 0 -0.052396 -0.046596 1.651520 3 35 0 1.836566 -0.214046 0.994285 4 1 0 -0.145688 0.881428 2.203675 5 1 0 -0.306999 -0.961614 2.173159 6 6 0 -0.425633 1.294826 -0.513778 7 6 0 0.492608 2.511496 -0.340819 8 1 0 0.586753 2.838180 0.698193 9 1 0 1.490791 2.320216 -0.738616 10 1 0 0.062501 3.339242 -0.904021 11 1 0 -0.539848 1.080393 -1.579091 12 1 0 -1.425659 1.532441 -0.132050 13 6 0 -0.538001 -1.287995 -0.514152 14 1 0 -0.064765 -2.183349 -0.110544 15 1 0 -1.619287 -1.364475 -0.362999 16 1 0 -0.346535 -1.249203 -1.587553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467823 0.000000 3 Br 2.113819 2.007031 0.000000 4 H 2.212324 1.083886 2.567493 0.000000 5 H 2.207914 1.083599 2.558021 1.850340 0.000000 6 C 1.525005 2.574341 3.109420 2.762936 3.510730 7 C 2.656621 3.287899 3.319233 3.088526 4.361416 8 H 2.988128 3.104718 3.311462 2.575233 4.172859 9 H 2.982310 3.700808 3.089497 3.661319 4.741402 10 H 3.537920 4.243571 4.401901 3.967615 5.301220 11 H 2.125085 3.456090 3.734325 3.808447 4.278246 12 H 2.063576 2.749606 3.867940 2.741852 3.575710 13 C 1.508536 2.543033 3.011199 3.499556 2.716897 14 H 2.181184 2.769609 2.951925 3.841226 2.601272 15 H 2.094843 2.872322 3.886981 3.715291 2.883833 16 H 2.168744 3.467618 3.536010 4.353544 3.771900 6 7 8 9 10 6 C 0.000000 7 C 1.534068 0.000000 8 H 2.208107 1.093221 0.000000 9 H 2.185099 1.091421 1.774821 0.000000 10 H 2.137803 1.089657 1.758691 1.762324 0.000000 11 H 1.092666 2.155769 3.089509 2.523302 2.433299 12 H 1.096462 2.163765 2.538515 3.081264 2.464770 13 C 2.585264 3.940600 4.445241 4.145548 4.682299 14 H 3.520018 4.733419 5.127795 4.805864 5.580754 15 H 2.918805 4.414039 4.863645 4.836384 5.024547 16 H 2.762487 4.049859 4.775181 4.103317 4.657076 11 12 13 14 15 11 H 0.000000 12 H 1.755829 0.000000 13 C 2.596798 2.981409 0.000000 14 H 3.610311 3.957220 1.090188 0.000000 15 H 2.936230 2.912551 1.094475 1.775056 0.000000 16 H 2.337618 3.319720 1.091034 1.770192 1.769949 16 16 H 0.000000 Stoichiometry C5H10Br(1+) Framework group C1[X(C5H10Br)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589849 0.742160 0.135516 2 6 0 -0.198309 0.473191 1.344221 3 35 0 -1.148715 -0.417260 -0.182867 4 1 0 0.133425 -0.290665 2.037969 5 1 0 -0.846267 1.249329 1.734026 6 6 0 1.925449 0.027507 -0.040788 7 6 0 1.986974 -1.503564 -0.114291 8 1 0 1.598145 -1.995612 0.781159 9 1 0 1.449094 -1.885137 -0.983938 10 1 0 3.032595 -1.792863 -0.215957 11 1 0 2.406866 0.448626 -0.926687 12 1 0 2.500146 0.376837 0.825193 13 6 0 0.459968 2.109937 -0.487376 14 1 0 -0.572340 2.453798 -0.555260 15 1 0 1.015061 2.793212 0.162919 16 1 0 0.904717 2.151198 -1.482791 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9054905 1.8679243 1.3888787 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 263 primitive gaussians, 125 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 442.1673434518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 7.32D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/352197/Gau-23764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999146 0.000474 0.003051 0.041193 Ang= 4.73 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=32149514. 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) = -2767.96332553 A.U. after 13 cycles NFock= 13 Conv=0.52D-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 -0.025279978 0.004843371 -0.002805903 2 6 0.005691850 -0.001190775 -0.002725218 3 35 0.014832052 0.000623329 0.001575565 4 1 -0.000762408 0.001529450 0.001653848 5 1 -0.001716416 -0.001371614 0.002240180 6 6 0.007619563 -0.005365452 -0.003996767 7 6 -0.000707651 -0.001833161 0.003417729 8 1 -0.000042022 -0.000177786 0.001440812 9 1 0.001148970 -0.001175694 -0.000584245 10 1 -0.000507821 0.002199208 -0.000742929 11 1 0.000224639 0.000011158 -0.000640930 12 1 -0.003733678 0.001157643 0.000464395 13 6 0.007385182 0.001736044 -0.000988733 14 1 -0.001217386 -0.001535290 0.002791713 15 1 -0.003482099 -0.000765958 -0.000568114 16 1 0.000547202 0.001315528 -0.000531402 ------------------------------------------------------------------- Cartesian Forces: Max 0.025279978 RMS 0.004959511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010613689 RMS 0.002318753 Search for a local minimum. Step number 4 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.29D-02 DEPred=-1.20D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.13D-01 DXNew= 8.4853D-01 1.5389D+00 Trust test= 1.08D+00 RLast= 5.13D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00335 0.00482 0.00520 0.02054 0.02883 Eigenvalues --- 0.03038 0.04351 0.04713 0.05201 0.05301 Eigenvalues --- 0.05798 0.06085 0.09589 0.09743 0.12387 Eigenvalues --- 0.13261 0.15633 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16023 0.16388 0.17082 Eigenvalues --- 0.18932 0.20143 0.21016 0.23532 0.29302 Eigenvalues --- 0.29838 0.30664 0.31996 0.32081 0.32098 Eigenvalues --- 0.32143 0.32197 0.32220 0.32244 0.32280 Eigenvalues --- 0.32294 0.34328 RFO step: Lambda=-3.65227166D-03 EMin= 3.35114357D-03 Quartic linear search produced a step of 0.37595. Iteration 1 RMS(Cart)= 0.07881632 RMS(Int)= 0.00348546 Iteration 2 RMS(Cart)= 0.00424697 RMS(Int)= 0.00165913 Iteration 3 RMS(Cart)= 0.00001472 RMS(Int)= 0.00165911 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00165911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77378 0.00004 0.01165 -0.03802 -0.02749 2.74629 R2 3.99454 0.01061 0.02352 0.09598 0.11640 4.11094 R3 2.88184 -0.00502 -0.01581 -0.00887 -0.02468 2.85716 R4 2.85072 -0.00188 0.00322 -0.01184 -0.00862 2.84210 R5 3.79274 0.00468 0.01842 0.00821 0.03076 3.82350 R6 2.04825 0.00222 0.01375 -0.00479 0.00895 2.05720 R7 2.04771 0.00264 0.01389 -0.00322 0.01067 2.05838 R8 2.89897 -0.00045 -0.00877 0.00529 -0.00348 2.89549 R9 2.06484 0.00060 0.00549 -0.00415 0.00135 2.06619 R10 2.07201 0.00382 0.00962 0.00631 0.01593 2.08794 R11 2.06589 0.00131 0.00640 -0.00175 0.00465 2.07053 R12 2.06249 0.00147 0.00742 -0.00214 0.00528 2.06777 R13 2.05915 0.00225 0.00763 0.00075 0.00839 2.06754 R14 2.06016 0.00177 0.00582 0.00038 0.00620 2.06636 R15 2.06826 0.00342 0.00881 0.00520 0.01401 2.08227 R16 2.06176 0.00066 0.00504 -0.00352 0.00152 2.06328 A1 2.07099 0.00079 0.02135 0.01204 0.03039 2.10138 A2 2.04872 -0.00040 0.02635 0.00212 0.02452 2.07324 A3 2.03295 -0.00297 -0.02811 -0.02606 -0.05481 1.97813 A4 1.94369 0.00092 -0.01168 -0.01021 -0.02434 1.91935 A5 2.04044 0.00124 -0.00615 0.01599 0.00105 2.04148 A6 2.08503 0.00027 0.01399 -0.01369 -0.00028 2.08474 A7 2.07837 0.00063 0.00795 -0.00288 0.00453 2.08290 A8 1.89575 -0.00223 -0.01538 0.01182 -0.00301 1.89274 A9 1.88423 0.00134 0.00069 0.01144 0.01231 1.89654 A10 2.04602 -0.00140 -0.01268 -0.00988 -0.02313 2.02290 A11 2.10409 -0.00778 -0.03508 -0.01094 -0.04613 2.05796 A12 1.87443 0.00256 0.01951 0.00168 0.02203 1.89646 A13 1.79100 0.00291 -0.00244 0.00999 0.00634 1.79734 A14 1.90512 0.00295 0.01472 0.01144 0.02696 1.93208 A15 1.91218 0.00097 0.00687 -0.01248 -0.00701 1.90517 A16 1.86150 -0.00117 -0.00098 0.00111 -0.00016 1.86134 A17 1.97763 -0.00081 -0.00166 -0.00558 -0.00732 1.97031 A18 1.94695 -0.00136 -0.00293 -0.00964 -0.01264 1.93431 A19 1.88382 0.00146 -0.01033 0.02172 0.01138 1.89519 A20 1.89654 0.00075 0.00334 -0.00169 0.00154 1.89808 A21 1.87363 -0.00014 0.00604 -0.00362 0.00240 1.87603 A22 1.88152 0.00020 0.00640 -0.00058 0.00581 1.88733 A23 1.97493 -0.00026 -0.00389 0.00495 0.00101 1.97594 A24 1.85151 0.00145 -0.00558 0.00986 0.00425 1.85576 A25 1.95618 -0.00184 0.00822 -0.01906 -0.01083 1.94535 A26 1.89688 -0.00102 -0.00153 -0.01071 -0.01233 1.88455 A27 1.89363 0.00175 0.00518 0.01538 0.02055 1.91418 A28 1.88781 -0.00012 -0.00284 -0.00102 -0.00382 1.88399 D1 -0.09982 0.00306 0.01999 0.08070 0.10245 0.00263 D2 2.62776 0.00141 0.03919 0.00779 0.04928 2.67704 D3 -2.71364 -0.00051 -0.04262 0.01652 -0.02857 -2.74220 D4 0.01394 -0.00216 -0.02342 -0.05639 -0.08174 -0.06780 D5 1.06561 -0.00317 -0.04678 -0.13766 -0.18553 0.88008 D6 -3.02278 -0.00286 -0.03430 -0.12873 -0.16466 3.09574 D7 -1.06443 -0.00197 -0.02935 -0.12258 -0.15362 -1.21805 D8 -0.24209 -0.00071 -0.04400 -0.10716 -0.14794 -0.39003 D9 1.95271 -0.00040 -0.03152 -0.09823 -0.12708 1.82563 D10 -2.37213 0.00050 -0.02657 -0.09208 -0.11603 -2.48816 D11 -2.60129 -0.00010 0.02888 -0.07791 -0.05001 -2.65130 D12 -0.40650 0.00021 0.04136 -0.06898 -0.02914 -0.43564 D13 1.55186 0.00110 0.04631 -0.06283 -0.01810 1.53376 D14 -0.78030 0.00262 0.04084 0.11401 0.15569 -0.62461 D15 1.29789 0.00216 0.03293 0.11008 0.14390 1.44179 D16 -2.92852 0.00191 0.03063 0.10457 0.13605 -2.79246 D17 0.48266 0.00149 0.04277 0.08747 0.12885 0.61152 D18 2.56086 0.00103 0.03486 0.08354 0.11706 2.67792 D19 -1.66555 0.00078 0.03256 0.07803 0.10921 -1.55634 D20 2.87978 -0.00077 -0.03207 0.05207 0.02048 2.90027 D21 -1.32521 -0.00122 -0.03998 0.04814 0.00869 -1.31652 D22 0.73157 -0.00147 -0.04228 0.04263 0.00084 0.73241 D23 -1.04573 0.00066 0.01476 0.01581 0.03027 -1.01545 D24 1.10125 0.00000 0.01567 0.00196 0.01738 1.11863 D25 -3.11805 0.00036 0.01524 0.00918 0.02414 -3.09391 D26 3.05696 0.00066 0.00068 0.01154 0.01236 3.06933 D27 -1.07925 0.00000 0.00159 -0.00231 -0.00053 -1.07978 D28 0.98464 0.00036 0.00116 0.00491 0.00623 0.99086 D29 1.02452 -0.00016 -0.00971 0.01074 0.00111 1.02562 D30 -3.11170 -0.00082 -0.00880 -0.00312 -0.01179 -3.12348 D31 -1.04781 -0.00046 -0.00924 0.00410 -0.00503 -1.05284 Item Value Threshold Converged? Maximum Force 0.010614 0.000450 NO RMS Force 0.002319 0.000300 NO Maximum Displacement 0.249482 0.001800 NO RMS Displacement 0.078838 0.001200 NO Predicted change in Energy=-3.673660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162079 -0.009576 0.178244 2 6 0 0.008360 -0.008926 1.621490 3 35 0 1.888012 -0.165046 0.889150 4 1 0 -0.071102 0.928426 2.169356 5 1 0 -0.221662 -0.911308 2.186515 6 6 0 -0.444092 1.279708 -0.559450 7 6 0 0.469959 2.478243 -0.284244 8 1 0 0.485620 2.768576 0.772153 9 1 0 1.494346 2.268403 -0.606596 10 1 0 0.102083 3.335789 -0.855494 11 1 0 -0.490170 1.066793 -1.630907 12 1 0 -1.472782 1.527660 -0.241486 13 6 0 -0.567996 -1.287736 -0.502547 14 1 0 -0.130326 -2.178415 -0.043408 15 1 0 -1.663206 -1.357257 -0.403339 16 1 0 -0.327314 -1.267064 -1.567327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453275 0.000000 3 Br 2.175415 2.023311 0.000000 4 H 2.202874 1.088624 2.583165 0.000000 5 H 2.202231 1.089246 2.586656 1.845964 0.000000 6 C 1.511945 2.573284 3.102332 2.776492 3.519993 7 C 2.608181 3.167160 3.220979 2.952090 4.251123 8 H 2.913824 2.943411 3.253695 2.376608 4.005273 9 H 2.923851 3.515501 2.883385 3.457178 4.566915 10 H 3.511390 4.163094 4.299904 3.869769 5.234163 11 H 2.130550 3.461761 3.677481 3.825803 4.307864 12 H 2.063301 2.832942 3.929190 2.852359 3.661838 13 C 1.503975 2.545402 3.037965 3.506757 2.737280 14 H 2.180367 2.738211 2.999501 3.814747 2.566410 15 H 2.099492 2.951620 3.962707 3.791821 2.997376 16 H 2.157684 3.444436 3.486602 4.341500 3.772142 6 7 8 9 10 6 C 0.000000 7 C 1.532225 0.000000 8 H 2.203238 1.095679 0.000000 9 H 2.176529 1.094217 1.780071 0.000000 10 H 2.147887 1.094096 1.765805 1.771908 0.000000 11 H 1.093378 2.174291 3.102085 2.536017 2.469893 12 H 1.104891 2.163256 2.530350 3.079911 2.475184 13 C 2.571062 3.912493 4.380483 4.112202 4.685142 14 H 3.510465 4.701362 5.051460 4.767697 5.578525 15 H 2.909329 4.390403 4.798097 4.812157 5.034419 16 H 2.741441 4.038474 4.735020 4.091573 4.677322 11 12 13 14 15 11 H 0.000000 12 H 1.763070 0.000000 13 C 2.612098 2.968711 0.000000 14 H 3.630567 3.946697 1.093468 0.000000 15 H 2.959553 2.895722 1.101889 1.775830 0.000000 16 H 2.340396 3.298550 1.091839 1.786531 1.774151 16 16 H 0.000000 Stoichiometry C5H10Br(1+) Framework group C1[X(C5H10Br)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690308 0.726672 0.168957 2 6 0 -0.119226 0.461022 1.346282 3 35 0 -1.172141 -0.340535 -0.184294 4 1 0 0.168481 -0.341075 2.023753 5 1 0 -0.703176 1.268643 1.785835 6 6 0 1.920470 -0.104484 -0.117151 7 6 0 1.778008 -1.629811 -0.088927 8 1 0 1.414833 -2.006192 0.873857 9 1 0 1.101750 -1.972073 -0.878132 10 1 0 2.761460 -2.075249 -0.266271 11 1 0 2.353007 0.225800 -1.065465 12 1 0 2.621929 0.208937 0.676893 13 6 0 0.627687 2.091278 -0.460223 14 1 0 -0.368659 2.539852 -0.418386 15 1 0 1.313232 2.730990 0.118531 16 1 0 0.978587 2.071018 -1.493940 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8982329 1.8992660 1.4047767 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 263 primitive gaussians, 125 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 442.2355598721 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 7.32D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/352197/Gau-23764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999156 -0.001608 -0.007194 0.040413 Ang= -4.71 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=32149691. 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) = -2767.96722105 A.U. after 13 cycles NFock= 13 Conv=0.26D-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 -0.016739651 -0.000351643 -0.012741315 2 6 0.005610785 0.000089769 0.007278721 3 35 0.006308381 -0.002383782 0.003837061 4 1 0.000291560 -0.000624649 -0.000585645 5 1 0.000495727 0.000740915 -0.000751016 6 6 0.003090131 -0.001373158 0.002366372 7 6 -0.001057197 0.002871851 -0.000784388 8 1 0.000026863 -0.000032143 -0.000533557 9 1 -0.000970799 0.000988434 -0.000154339 10 1 0.000670643 -0.000098087 0.000946510 11 1 0.000618793 0.000173534 0.000243128 12 1 -0.000217335 -0.000531753 -0.001060299 13 6 0.002609527 0.000189667 0.002268072 14 1 -0.001248882 0.000411482 0.000545784 15 1 0.000379597 0.000236372 -0.000941997 16 1 0.000131857 -0.000306810 0.000066910 ------------------------------------------------------------------- Cartesian Forces: Max 0.016739651 RMS 0.003643697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007204730 RMS 0.001719958 Search for a local minimum. Step number 5 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.90D-03 DEPred=-3.67D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.44D-01 DXNew= 1.4270D+00 1.6328D+00 Trust test= 1.06D+00 RLast= 5.44D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00321 0.00378 0.00519 0.01852 0.03022 Eigenvalues --- 0.03091 0.04519 0.04860 0.05270 0.05322 Eigenvalues --- 0.05764 0.06120 0.09183 0.09593 0.11924 Eigenvalues --- 0.12903 0.15621 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16046 0.16154 0.17339 Eigenvalues --- 0.20057 0.22081 0.23881 0.25757 0.29320 Eigenvalues --- 0.30085 0.30720 0.32017 0.32087 0.32110 Eigenvalues --- 0.32167 0.32202 0.32225 0.32271 0.32290 Eigenvalues --- 0.32364 0.34772 RFO step: Lambda=-3.25984576D-03 EMin= 3.21050262D-03 Quartic linear search produced a step of 0.35642. Iteration 1 RMS(Cart)= 0.09314695 RMS(Int)= 0.00360510 Iteration 2 RMS(Cart)= 0.00557839 RMS(Int)= 0.00059535 Iteration 3 RMS(Cart)= 0.00002248 RMS(Int)= 0.00059521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74629 0.00679 -0.00980 0.04064 0.03070 2.77699 R2 4.11094 0.00720 0.04149 0.08997 0.13072 4.24166 R3 2.85716 0.00081 -0.00880 0.00024 -0.00855 2.84861 R4 2.84210 -0.00183 -0.00307 -0.00850 -0.01158 2.83052 R5 3.82350 0.00008 0.01096 -0.00963 0.00226 3.82576 R6 2.05720 -0.00085 0.00319 -0.00347 -0.00028 2.05692 R7 2.05838 -0.00111 0.00380 -0.00427 -0.00047 2.05791 R8 2.89549 0.00202 -0.00124 0.00755 0.00631 2.90179 R9 2.06619 -0.00030 0.00048 -0.00222 -0.00174 2.06445 R10 2.08794 -0.00022 0.00568 0.00002 0.00570 2.09364 R11 2.07053 -0.00052 0.00166 -0.00253 -0.00088 2.06966 R12 2.06777 -0.00106 0.00188 -0.00460 -0.00272 2.06505 R13 2.06754 -0.00079 0.00299 -0.00343 -0.00044 2.06711 R14 2.06636 -0.00060 0.00221 -0.00286 -0.00065 2.06570 R15 2.08227 -0.00049 0.00499 -0.00122 0.00377 2.08604 R16 2.06328 -0.00004 0.00054 -0.00125 -0.00071 2.06257 A1 2.10138 -0.00045 0.01083 0.00215 0.01065 2.11203 A2 2.07324 -0.00006 0.00874 0.00775 0.01391 2.08716 A3 1.97813 0.00221 -0.01954 0.00896 -0.01058 1.96755 A4 1.91935 -0.00147 -0.00868 -0.02554 -0.03404 1.88531 A5 2.04148 0.00096 0.00037 0.00916 0.00640 2.04788 A6 2.08474 -0.00026 -0.00010 0.00154 0.00123 2.08598 A7 2.08290 0.00003 0.00161 0.00181 0.00324 2.08614 A8 1.89274 0.00073 -0.00107 -0.00922 -0.01035 1.88238 A9 1.89654 -0.00215 0.00439 -0.01138 -0.00736 1.88918 A10 2.02290 0.00015 -0.00824 -0.00647 -0.01494 2.00796 A11 2.05796 0.00591 -0.01644 0.03501 0.01825 2.07621 A12 1.89646 -0.00188 0.00785 0.00077 0.00824 1.90470 A13 1.79734 -0.00193 0.00226 -0.01892 -0.01677 1.78057 A14 1.93208 -0.00148 0.00961 0.00341 0.01272 1.94480 A15 1.90517 -0.00167 -0.00250 -0.01601 -0.01850 1.88667 A16 1.86134 0.00065 -0.00006 -0.01014 -0.01012 1.85122 A17 1.97031 -0.00017 -0.00261 -0.00107 -0.00369 1.96662 A18 1.93431 0.00073 -0.00450 0.00535 0.00082 1.93513 A19 1.89519 0.00091 0.00405 0.00429 0.00836 1.90355 A20 1.89808 -0.00017 0.00055 0.00115 0.00166 1.89973 A21 1.87603 -0.00057 0.00086 -0.00531 -0.00444 1.87160 A22 1.88733 -0.00081 0.00207 -0.00497 -0.00289 1.88444 A23 1.97594 -0.00008 0.00036 0.00167 0.00201 1.97795 A24 1.85576 0.00024 0.00152 -0.00247 -0.00095 1.85481 A25 1.94535 0.00034 -0.00386 0.00384 -0.00004 1.94531 A26 1.88455 -0.00023 -0.00439 -0.00452 -0.00891 1.87564 A27 1.91418 0.00014 0.00732 0.00613 0.01342 1.92760 A28 1.88399 -0.00044 -0.00136 -0.00571 -0.00708 1.87691 D1 0.00263 0.00023 0.03652 0.01205 0.04908 0.05171 D2 2.67704 0.00008 0.01756 0.00296 0.02095 2.69799 D3 -2.74220 -0.00126 -0.01018 -0.04388 -0.05462 -2.79682 D4 -0.06780 -0.00141 -0.02913 -0.05297 -0.08275 -0.15055 D5 0.88008 -0.00239 -0.06613 -0.15749 -0.22393 0.65615 D6 3.09574 -0.00134 -0.05869 -0.12327 -0.18220 2.91354 D7 -1.21805 -0.00223 -0.05475 -0.14316 -0.19817 -1.41622 D8 -0.39003 -0.00015 -0.05273 -0.12278 -0.17511 -0.56514 D9 1.82563 0.00091 -0.04529 -0.08856 -0.13338 1.69224 D10 -2.48816 0.00001 -0.04136 -0.10845 -0.14936 -2.63752 D11 -2.65130 -0.00115 -0.01782 -0.10281 -0.12085 -2.77214 D12 -0.43564 -0.00009 -0.01039 -0.06859 -0.07912 -0.51476 D13 1.53376 -0.00099 -0.00645 -0.08848 -0.09509 1.43867 D14 -0.62461 0.00235 0.05549 0.10663 0.16238 -0.46222 D15 1.44179 0.00217 0.05129 0.10044 0.15199 1.59378 D16 -2.79246 0.00196 0.04849 0.09417 0.14291 -2.64955 D17 0.61152 -0.00143 0.04593 0.05800 0.10360 0.71512 D18 2.67792 -0.00161 0.04172 0.05182 0.09321 2.77113 D19 -1.55634 -0.00182 0.03893 0.04555 0.08413 -1.47220 D20 2.90027 0.00122 0.00730 0.05417 0.06156 2.96182 D21 -1.31652 0.00104 0.00310 0.04798 0.05116 -1.26536 D22 0.73241 0.00083 0.00030 0.04171 0.04209 0.77450 D23 -1.01545 0.00037 0.01079 0.05014 0.06095 -0.95450 D24 1.11863 0.00058 0.00620 0.05483 0.06107 1.17970 D25 -3.09391 0.00058 0.00860 0.05456 0.06320 -3.03071 D26 3.06933 -0.00061 0.00441 0.01608 0.02039 3.08972 D27 -1.07978 -0.00041 -0.00019 0.02077 0.02051 -1.05927 D28 0.99086 -0.00041 0.00222 0.02051 0.02264 1.01351 D29 1.02562 0.00046 0.00039 0.03609 0.03652 1.06214 D30 -3.12348 0.00066 -0.00420 0.04078 0.03664 -3.08684 D31 -1.05284 0.00067 -0.00179 0.04051 0.03878 -1.01406 Item Value Threshold Converged? Maximum Force 0.007205 0.000450 NO RMS Force 0.001720 0.000300 NO Maximum Displacement 0.291578 0.001800 NO RMS Displacement 0.095338 0.001200 NO Predicted change in Energy=-2.424163D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185500 -0.016838 0.163043 2 6 0 0.088897 0.004229 1.606564 3 35 0 1.941673 -0.263452 0.835729 4 1 0 0.083194 0.953160 2.139740 5 1 0 -0.157324 -0.866520 2.212440 6 6 0 -0.409502 1.261575 -0.603635 7 6 0 0.420566 2.501387 -0.240589 8 1 0 0.346768 2.763150 0.820321 9 1 0 1.472915 2.353711 -0.495373 10 1 0 0.051951 3.358092 -0.812183 11 1 0 -0.363146 1.049744 -1.674356 12 1 0 -1.472167 1.481365 -0.380275 13 6 0 -0.616293 -1.294522 -0.489255 14 1 0 -0.266495 -2.187619 0.035088 15 1 0 -1.719665 -1.301875 -0.456434 16 1 0 -0.318221 -1.327317 -1.538717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469520 0.000000 3 Br 2.244591 2.024504 0.000000 4 H 2.218203 1.088476 2.575758 0.000000 5 H 2.218735 1.088997 2.581629 1.836946 0.000000 6 C 1.507418 2.591196 3.150475 2.804278 3.538737 7 C 2.621391 3.123744 3.334151 2.859509 4.206437 8 H 2.905797 2.880333 3.421152 2.255305 3.920027 9 H 2.967044 3.442922 2.973401 3.291913 4.512186 10 H 3.521023 4.135227 4.404798 3.807693 5.199951 11 H 2.131945 3.473021 3.652013 3.841338 4.338388 12 H 2.048247 2.926837 4.022108 3.008093 3.736783 13 C 1.497849 2.564469 3.059718 3.528877 2.773625 14 H 2.176057 2.720301 3.036354 3.796885 2.549134 15 H 2.094931 3.038547 4.019130 3.882732 3.123033 16 H 2.151966 3.439702 3.446291 4.346580 3.782777 6 7 8 9 10 6 C 0.000000 7 C 1.535561 0.000000 8 H 2.203252 1.095215 0.000000 9 H 2.178985 1.092777 1.779578 0.000000 10 H 2.156807 1.093865 1.762369 1.768696 0.000000 11 H 1.092458 2.185671 3.108561 2.541938 2.498824 12 H 1.107905 2.154621 2.528423 3.073717 2.455928 13 C 2.566998 3.942821 4.371176 4.204097 4.711439 14 H 3.510748 4.747086 5.050029 4.891893 5.619091 15 H 2.882616 4.369437 4.735470 4.853596 4.998048 16 H 2.754101 4.109734 4.768562 4.224535 4.755832 11 12 13 14 15 11 H 0.000000 12 H 1.758087 0.000000 13 C 2.638964 2.906879 0.000000 14 H 3.662247 3.884278 1.093122 0.000000 15 H 2.975498 2.795261 1.103885 1.771395 0.000000 16 H 2.381351 3.249965 1.091464 1.794340 1.770884 16 16 H 0.000000 Stoichiometry C5H10Br(1+) Framework group C1[X(C5H10Br)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724912 0.738856 0.186828 2 6 0 -0.093705 0.362837 1.347848 3 35 0 -1.206837 -0.340253 -0.190077 4 1 0 0.202884 -0.486412 1.960703 5 1 0 -0.672191 1.125955 1.866424 6 6 0 1.932225 -0.072918 -0.207793 7 6 0 1.877304 -1.601433 -0.071497 8 1 0 1.606617 -1.925834 0.938942 9 1 0 1.166699 -2.030460 -0.782227 10 1 0 2.865722 -2.015466 -0.290921 11 1 0 2.254342 0.227318 -1.207575 12 1 0 2.704083 0.307338 0.490129 13 6 0 0.605325 2.117210 -0.387098 14 1 0 -0.369234 2.578239 -0.206539 15 1 0 1.363579 2.733161 0.126923 16 1 0 0.840438 2.127721 -1.452886 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9132681 1.8156056 1.3597764 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 263 primitive gaussians, 125 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 437.7365927328 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 7.34D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/352197/Gau-23764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 -0.012626 -0.006996 -0.007123 Ang= -1.84 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=32149497. 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) = -2767.96965873 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006191713 0.002575218 -0.003027960 2 6 0.004664786 -0.000463591 -0.001629710 3 35 0.001311817 0.000045358 0.002200465 4 1 -0.000622692 -0.000541134 -0.001688316 5 1 -0.000387503 -0.000103015 -0.002107484 6 6 0.001055017 0.000580380 0.005982351 7 6 -0.000596349 -0.000366686 -0.000437609 8 1 0.000043440 0.000185434 -0.000512521 9 1 0.000416412 0.000197645 0.000114334 10 1 0.000038401 -0.000827513 0.000289552 11 1 0.000665760 -0.000174713 -0.000587784 12 1 -0.000210349 -0.001494582 -0.001157574 13 6 -0.001219590 0.000137362 0.004278402 14 1 -0.000132637 0.000575387 -0.000445191 15 1 0.000949709 0.000287602 -0.000974214 16 1 0.000215489 -0.000613150 -0.000296741 ------------------------------------------------------------------- Cartesian Forces: Max 0.006191713 RMS 0.001825290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004238969 RMS 0.001112846 Search for a local minimum. Step number 6 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.44D-03 DEPred=-2.42D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.16D-01 DXNew= 2.4000D+00 1.8483D+00 Trust test= 1.01D+00 RLast= 6.16D-01 DXMaxT set to 1.85D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00320 0.00355 0.00519 0.01743 0.02913 Eigenvalues --- 0.03112 0.04644 0.04854 0.05245 0.05333 Eigenvalues --- 0.05719 0.06151 0.08417 0.09485 0.12099 Eigenvalues --- 0.13160 0.15643 0.15994 0.16000 0.16000 Eigenvalues --- 0.16002 0.16032 0.16054 0.16370 0.17225 Eigenvalues --- 0.20751 0.22593 0.23594 0.26847 0.29278 Eigenvalues --- 0.30465 0.31834 0.32023 0.32093 0.32114 Eigenvalues --- 0.32201 0.32224 0.32261 0.32279 0.32301 Eigenvalues --- 0.33374 0.34914 RFO step: Lambda=-1.53586325D-03 EMin= 3.20255552D-03 Quartic linear search produced a step of 0.55625. Iteration 1 RMS(Cart)= 0.10035002 RMS(Int)= 0.00445406 Iteration 2 RMS(Cart)= 0.00575122 RMS(Int)= 0.00042938 Iteration 3 RMS(Cart)= 0.00002008 RMS(Int)= 0.00042915 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77699 -0.00424 0.01708 -0.03135 -0.01428 2.76271 R2 4.24166 0.00290 0.07271 0.04479 0.11734 4.35900 R3 2.84861 -0.00368 -0.00476 -0.02180 -0.02656 2.82204 R4 2.83052 -0.00140 -0.00644 -0.00556 -0.01200 2.81853 R5 3.82576 -0.00142 0.00125 -0.02140 -0.01995 3.80581 R6 2.05692 -0.00129 -0.00016 -0.00171 -0.00187 2.05505 R7 2.05791 -0.00101 -0.00026 -0.00035 -0.00061 2.05730 R8 2.90179 -0.00085 0.00351 -0.00692 -0.00341 2.89838 R9 2.06445 0.00064 -0.00097 0.00437 0.00340 2.06785 R10 2.09364 -0.00033 0.00317 0.00143 0.00460 2.09824 R11 2.06966 -0.00046 -0.00049 -0.00032 -0.00081 2.06885 R12 2.06505 0.00035 -0.00151 0.00375 0.00224 2.06729 R13 2.06711 -0.00081 -0.00024 -0.00133 -0.00157 2.06553 R14 2.06570 -0.00072 -0.00036 -0.00151 -0.00188 2.06383 R15 2.08604 -0.00099 0.00210 -0.00174 0.00036 2.08640 R16 2.06257 0.00036 -0.00039 0.00290 0.00251 2.06507 A1 2.11203 0.00012 0.00592 0.00341 0.00736 2.11939 A2 2.08716 -0.00235 0.00774 -0.01304 -0.00720 2.07996 A3 1.96755 -0.00039 -0.00588 -0.01218 -0.01750 1.95005 A4 1.88531 -0.00019 -0.01893 0.00338 -0.01535 1.86996 A5 2.04788 0.00231 0.00356 0.01526 0.01712 2.06500 A6 2.08598 -0.00088 0.00069 -0.01015 -0.01022 2.07575 A7 2.08614 -0.00208 0.00180 -0.02168 -0.02063 2.06551 A8 1.88238 -0.00085 -0.00576 0.00733 0.00129 1.88367 A9 1.88918 -0.00023 -0.00409 0.00477 0.00080 1.88998 A10 2.00796 0.00201 -0.00831 0.00880 -0.00039 2.00757 A11 2.07621 0.00140 0.01015 -0.00037 0.00960 2.08581 A12 1.90470 -0.00069 0.00458 -0.00681 -0.00256 1.90214 A13 1.78057 -0.00089 -0.00933 -0.00311 -0.01241 1.76816 A14 1.94480 -0.00054 0.00707 -0.00426 0.00257 1.94736 A15 1.88667 0.00067 -0.01029 0.02016 0.01000 1.89667 A16 1.85122 -0.00007 -0.00563 -0.00510 -0.01073 1.84049 A17 1.96662 0.00036 -0.00205 0.00302 0.00096 1.96758 A18 1.93513 0.00049 0.00046 0.00413 0.00458 1.93972 A19 1.90355 -0.00067 0.00465 -0.01057 -0.00592 1.89763 A20 1.89973 -0.00030 0.00092 0.00040 0.00131 1.90104 A21 1.87160 0.00002 -0.00247 0.00042 -0.00205 1.86955 A22 1.88444 0.00006 -0.00161 0.00247 0.00087 1.88530 A23 1.97795 -0.00011 0.00112 -0.00184 -0.00074 1.97721 A24 1.85481 0.00026 -0.00053 0.00237 0.00184 1.85665 A25 1.94531 0.00055 -0.00002 0.00505 0.00501 1.95032 A26 1.87564 0.00021 -0.00496 0.00513 0.00017 1.87582 A27 1.92760 -0.00042 0.00746 -0.00440 0.00303 1.93062 A28 1.87691 -0.00050 -0.00394 -0.00631 -0.01024 1.86666 D1 0.05171 0.00144 0.02730 0.05148 0.07860 0.13031 D2 2.69799 -0.00012 0.01166 0.00234 0.01414 2.71213 D3 -2.79682 0.00074 -0.03038 0.02670 -0.00364 -2.80047 D4 -0.15055 -0.00082 -0.04603 -0.02243 -0.06810 -0.21865 D5 0.65615 -0.00051 -0.12456 -0.09005 -0.21496 0.44120 D6 2.91354 -0.00072 -0.10135 -0.10339 -0.20503 2.70851 D7 -1.41622 -0.00146 -0.11023 -0.11305 -0.22353 -1.63975 D8 -0.56514 0.00086 -0.09741 -0.06330 -0.16076 -0.72591 D9 1.69224 0.00066 -0.07419 -0.07664 -0.15083 1.54141 D10 -2.63752 -0.00008 -0.08308 -0.08630 -0.16934 -2.80686 D11 -2.77214 -0.00057 -0.06722 -0.07035 -0.13732 -2.90946 D12 -0.51476 -0.00078 -0.04401 -0.08369 -0.12739 -0.64214 D13 1.43867 -0.00152 -0.05289 -0.09335 -0.14589 1.29278 D14 -0.46222 0.00071 0.09033 0.05878 0.14915 -0.31308 D15 1.59378 0.00108 0.08454 0.06556 0.15013 1.74391 D16 -2.64955 0.00092 0.07950 0.06207 0.14159 -2.50796 D17 0.71512 -0.00084 0.05763 0.03789 0.09547 0.81059 D18 2.77113 -0.00047 0.05185 0.04467 0.09645 2.86758 D19 -1.47220 -0.00063 0.04680 0.04118 0.08791 -1.38430 D20 2.96182 0.00036 0.03424 0.03665 0.07093 3.03275 D21 -1.26536 0.00073 0.02846 0.04342 0.07191 -1.19345 D22 0.77450 0.00057 0.02341 0.03994 0.06337 0.83786 D23 -0.95450 -0.00036 0.03390 -0.03498 -0.00104 -0.95554 D24 1.17970 -0.00013 0.03397 -0.02927 0.00475 1.18445 D25 -3.03071 -0.00017 0.03515 -0.03034 0.00487 -3.02585 D26 3.08972 -0.00011 0.01134 -0.02025 -0.00899 3.08073 D27 -1.05927 0.00012 0.01141 -0.01454 -0.00320 -1.06246 D28 1.01351 0.00008 0.01260 -0.01561 -0.00308 1.01042 D29 1.06214 -0.00013 0.02032 -0.02376 -0.00342 1.05873 D30 -3.08684 0.00010 0.02038 -0.01804 0.00237 -3.08447 D31 -1.01406 0.00006 0.02157 -0.01911 0.00248 -1.01158 Item Value Threshold Converged? Maximum Force 0.004239 0.000450 NO RMS Force 0.001113 0.000300 NO Maximum Displacement 0.330787 0.001800 NO RMS Displacement 0.102885 0.001200 NO Predicted change in Energy=-1.025947D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195550 -0.012968 0.148026 2 6 0 0.184110 0.007695 1.559680 3 35 0 2.003541 -0.333183 0.766292 4 1 0 0.219619 0.961413 2.081014 5 1 0 -0.083735 -0.846280 2.179519 6 6 0 -0.373090 1.249756 -0.629236 7 6 0 0.367073 2.518670 -0.188303 8 1 0 0.171723 2.780948 0.856499 9 1 0 1.446623 2.415855 -0.332365 10 1 0 0.022572 3.356366 -0.800106 11 1 0 -0.213756 1.039462 -1.691213 12 1 0 -1.465074 1.419768 -0.521913 13 6 0 -0.672152 -1.289723 -0.458039 14 1 0 -0.406065 -2.171783 0.128403 15 1 0 -1.774253 -1.229363 -0.484672 16 1 0 -0.333933 -1.398359 -1.491478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461962 0.000000 3 Br 2.306683 2.013949 0.000000 4 H 2.204138 1.087487 2.566486 0.000000 5 H 2.198607 1.088675 2.572392 1.835614 0.000000 6 C 1.493361 2.577701 3.178296 2.789247 3.516560 7 C 2.615120 3.064949 3.423790 2.756191 4.139166 8 H 2.905648 2.861040 3.614071 2.193727 3.869421 9 H 2.970974 3.312553 3.012377 3.073327 4.392389 10 H 3.506985 4.099790 4.471086 3.751730 5.152834 11 H 2.119137 3.433823 3.583279 3.797841 4.307608 12 H 2.028113 3.007787 4.094337 3.134247 3.786925 13 C 1.491499 2.547090 3.094073 3.508512 2.738537 14 H 2.169144 2.673384 3.097347 3.744474 2.463317 15 H 2.090987 3.089477 4.079188 3.918898 3.178445 16 H 2.150915 3.399253 3.419929 4.317134 3.720700 6 7 8 9 10 6 C 0.000000 7 C 1.533756 0.000000 8 H 2.201995 1.094789 0.000000 9 H 2.181576 1.093961 1.781028 0.000000 10 H 2.150245 1.093032 1.760026 1.769538 0.000000 11 H 1.094260 2.187272 3.110017 2.549075 2.493586 12 H 1.110338 2.162324 2.536126 3.083195 2.457823 13 C 2.562753 3.956843 4.360103 4.270399 4.710181 14 H 3.504573 4.764283 5.039197 4.969023 5.621948 15 H 2.851347 4.326760 4.654906 4.866708 4.935280 16 H 2.785230 4.187218 4.820301 4.366022 4.817936 11 12 13 14 15 11 H 0.000000 12 H 1.754335 0.000000 13 C 2.675060 2.823853 0.000000 14 H 3.695955 3.800480 1.092129 0.000000 15 H 3.006402 2.667371 1.104073 1.770863 0.000000 16 H 2.448940 3.187691 1.092790 1.796498 1.765429 16 16 H 0.000000 Stoichiometry C5H10Br(1+) Framework group C1[X(C5H10Br)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769397 0.734315 0.188698 2 6 0 -0.056701 0.300048 1.314002 3 35 0 -1.243341 -0.327948 -0.187164 4 1 0 0.249922 -0.572692 1.885785 5 1 0 -0.595629 1.056574 1.881838 6 6 0 1.923780 -0.082695 -0.290911 7 6 0 1.933631 -1.596008 -0.041528 8 1 0 1.805342 -1.851488 1.015276 9 1 0 1.155314 -2.096987 -0.624618 10 1 0 2.901209 -1.996898 -0.354257 11 1 0 2.114346 0.153108 -1.342332 12 1 0 2.763832 0.375811 0.272061 13 6 0 0.631266 2.130073 -0.318597 14 1 0 -0.294837 2.614784 -0.002156 15 1 0 1.470000 2.703024 0.114103 16 1 0 0.739192 2.178531 -1.404965 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9487579 1.7580442 1.3237588 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 263 primitive gaussians, 125 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 435.2725608774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 7.36D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/352197/Gau-23764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.006873 -0.008337 0.001811 Ang= -1.26 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=32149421. 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) = -2767.97072356 A.U. after 14 cycles NFock= 14 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 -0.000295558 0.000000180 -0.003275739 2 6 0.002054859 -0.000340352 0.003850462 3 35 -0.000344490 0.000542541 0.000817181 4 1 -0.000189117 -0.000741423 -0.000776942 5 1 0.000193056 0.000192077 -0.000909457 6 6 -0.000196584 0.001857774 0.002840248 7 6 -0.000286052 -0.000873964 -0.000621251 8 1 -0.000042192 0.000252535 -0.000424464 9 1 -0.000213170 -0.000029710 0.000237855 10 1 0.000437536 -0.000150670 0.000019601 11 1 -0.000575159 0.000235996 -0.000631470 12 1 0.000549359 -0.000503307 -0.001376725 13 6 -0.002525847 -0.000170842 0.001635376 14 1 0.000705650 0.000170576 -0.000641243 15 1 0.000873398 0.000011422 -0.000611216 16 1 -0.000145688 -0.000452833 -0.000132217 ------------------------------------------------------------------- Cartesian Forces: Max 0.003850462 RMS 0.001128632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002712772 RMS 0.000555755 Search for a local minimum. Step number 7 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -1.06D-03 DEPred=-1.03D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.37D-01 DXNew= 3.1084D+00 1.9108D+00 Trust test= 1.04D+00 RLast= 6.37D-01 DXMaxT set to 1.91D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00392 0.00525 0.01699 0.02855 Eigenvalues --- 0.03057 0.04723 0.04887 0.05221 0.05308 Eigenvalues --- 0.05747 0.06129 0.08159 0.09613 0.12223 Eigenvalues --- 0.13210 0.15566 0.15970 0.15994 0.16000 Eigenvalues --- 0.16005 0.16024 0.16045 0.16317 0.17318 Eigenvalues --- 0.21180 0.22702 0.24085 0.27086 0.29438 Eigenvalues --- 0.30641 0.31949 0.32016 0.32066 0.32132 Eigenvalues --- 0.32200 0.32221 0.32235 0.32278 0.32305 Eigenvalues --- 0.33728 0.35325 RFO step: Lambda=-3.34870320D-04 EMin= 2.72869506D-03 Quartic linear search produced a step of 0.11579. Iteration 1 RMS(Cart)= 0.03892464 RMS(Int)= 0.00112376 Iteration 2 RMS(Cart)= 0.00118848 RMS(Int)= 0.00006199 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00006199 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76271 0.00271 -0.00165 0.01871 0.01705 2.77976 R2 4.35900 0.00045 0.01359 0.01392 0.02753 4.38653 R3 2.82204 0.00069 -0.00308 0.00102 -0.00206 2.81999 R4 2.81853 0.00062 -0.00139 0.00109 -0.00030 2.81822 R5 3.80581 -0.00081 -0.00231 -0.01038 -0.01271 3.79310 R6 2.05505 -0.00102 -0.00022 -0.00398 -0.00420 2.05085 R7 2.05730 -0.00072 -0.00007 -0.00286 -0.00294 2.05436 R8 2.89838 -0.00094 -0.00040 -0.00324 -0.00363 2.89474 R9 2.06785 0.00049 0.00039 0.00170 0.00209 2.06994 R10 2.09824 -0.00076 0.00053 -0.00234 -0.00181 2.09643 R11 2.06885 -0.00034 -0.00009 -0.00130 -0.00140 2.06745 R12 2.06729 -0.00024 0.00026 -0.00093 -0.00068 2.06661 R13 2.06553 -0.00026 -0.00018 -0.00111 -0.00129 2.06424 R14 2.06383 -0.00031 -0.00022 -0.00121 -0.00142 2.06240 R15 2.08640 -0.00086 0.00004 -0.00292 -0.00288 2.08352 R16 2.06507 0.00013 0.00029 0.00046 0.00075 2.06582 A1 2.11939 0.00099 0.00085 0.00490 0.00555 2.12495 A2 2.07996 -0.00097 -0.00083 -0.00759 -0.00855 2.07141 A3 1.95005 -0.00020 -0.00203 -0.00598 -0.00787 1.94218 A4 1.86996 0.00057 -0.00178 0.00641 0.00456 1.87452 A5 2.06500 0.00000 0.00198 0.00389 0.00575 2.07075 A6 2.07575 -0.00019 -0.00118 -0.00281 -0.00412 2.07164 A7 2.06551 -0.00058 -0.00239 -0.00579 -0.00830 2.05721 A8 1.88367 -0.00046 0.00015 0.00255 0.00263 1.88630 A9 1.88998 0.00061 0.00009 -0.00112 -0.00087 1.88911 A10 2.00757 0.00065 -0.00004 0.00414 0.00394 2.01151 A11 2.08581 0.00020 0.00111 0.00371 0.00476 2.09057 A12 1.90214 -0.00009 -0.00030 -0.00429 -0.00458 1.89756 A13 1.76816 0.00022 -0.00144 0.00871 0.00716 1.77531 A14 1.94736 -0.00021 0.00030 -0.00534 -0.00502 1.94235 A15 1.89667 0.00038 0.00116 0.00934 0.01042 1.90709 A16 1.84049 -0.00054 -0.00124 -0.01265 -0.01386 1.82663 A17 1.96758 0.00028 0.00011 0.00203 0.00214 1.96972 A18 1.93972 -0.00007 0.00053 -0.00055 -0.00002 1.93970 A19 1.89763 0.00021 -0.00069 0.00227 0.00159 1.89922 A20 1.90104 -0.00011 0.00015 -0.00061 -0.00046 1.90058 A21 1.86955 -0.00019 -0.00024 -0.00134 -0.00158 1.86797 A22 1.88530 -0.00014 0.00010 -0.00199 -0.00189 1.88341 A23 1.97721 -0.00014 -0.00009 -0.00058 -0.00068 1.97653 A24 1.85665 0.00037 0.00021 0.00494 0.00515 1.86180 A25 1.95032 0.00046 0.00058 0.00067 0.00125 1.95156 A26 1.87582 0.00032 0.00002 0.00620 0.00621 1.88202 A27 1.93062 -0.00050 0.00035 -0.00591 -0.00556 1.92506 A28 1.86666 -0.00049 -0.00119 -0.00485 -0.00603 1.86063 D1 0.13031 0.00045 0.00910 0.02046 0.02951 0.15982 D2 2.71213 0.00041 0.00164 0.01330 0.01499 2.72712 D3 -2.80047 0.00037 -0.00042 0.01345 0.01308 -2.78739 D4 -0.21865 0.00033 -0.00788 0.00629 -0.00144 -0.22009 D5 0.44120 0.00007 -0.02489 -0.02451 -0.04945 0.39174 D6 2.70851 -0.00016 -0.02374 -0.03336 -0.05716 2.65135 D7 -1.63975 -0.00069 -0.02588 -0.04504 -0.07100 -1.71075 D8 -0.72591 0.00067 -0.01861 -0.01199 -0.03062 -0.75653 D9 1.54141 0.00045 -0.01746 -0.02084 -0.03833 1.50308 D10 -2.80686 -0.00009 -0.01961 -0.03252 -0.05216 -2.85902 D11 -2.90946 0.00003 -0.01590 -0.01890 -0.03470 -2.94416 D12 -0.64214 -0.00019 -0.01475 -0.02775 -0.04241 -0.68455 D13 1.29278 -0.00073 -0.01689 -0.03943 -0.05624 1.23653 D14 -0.31308 -0.00015 0.01727 -0.00099 0.01624 -0.29683 D15 1.74391 0.00040 0.01738 0.00945 0.02680 1.77071 D16 -2.50796 0.00027 0.01639 0.00691 0.02327 -2.48469 D17 0.81059 -0.00060 0.01105 -0.00861 0.00243 0.81303 D18 2.86758 -0.00006 0.01117 0.00183 0.01300 2.88057 D19 -1.38430 -0.00019 0.01018 -0.00071 0.00947 -1.37483 D20 3.03275 -0.00035 0.00821 -0.00797 0.00028 3.03303 D21 -1.19345 0.00020 0.00833 0.00248 0.01084 -1.18260 D22 0.83786 0.00007 0.00734 -0.00006 0.00731 0.84518 D23 -0.95554 -0.00046 -0.00012 -0.06261 -0.06275 -1.01829 D24 1.18445 -0.00044 0.00055 -0.06235 -0.06182 1.12263 D25 -3.02585 -0.00053 0.00056 -0.06370 -0.06316 -3.08900 D26 3.08073 -0.00030 -0.00104 -0.05418 -0.05523 3.02550 D27 -1.06246 -0.00028 -0.00037 -0.05391 -0.05429 -1.11676 D28 1.01042 -0.00036 -0.00036 -0.05526 -0.05563 0.95479 D29 1.05873 0.00025 -0.00040 -0.04141 -0.04177 1.01695 D30 -3.08447 0.00027 0.00027 -0.04114 -0.04084 -3.12531 D31 -1.01158 0.00019 0.00029 -0.04249 -0.04218 -1.05376 Item Value Threshold Converged? Maximum Force 0.002713 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.166744 0.001800 NO RMS Displacement 0.038918 0.001200 NO Predicted change in Energy=-1.834273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197489 -0.010936 0.144742 2 6 0 0.216948 -0.002376 1.556113 3 35 0 2.021364 -0.337519 0.743272 4 1 0 0.255475 0.946091 2.082161 5 1 0 -0.045481 -0.861746 2.168034 6 6 0 -0.368846 1.252268 -0.631035 7 6 0 0.350244 2.526755 -0.178151 8 1 0 0.086772 2.823930 0.841267 9 1 0 1.435775 2.411689 -0.244128 10 1 0 0.058899 3.348477 -0.836270 11 1 0 -0.179149 1.043348 -1.689427 12 1 0 -1.465354 1.408484 -0.567865 13 6 0 -0.691901 -1.286822 -0.448359 14 1 0 -0.427011 -2.166700 0.140494 15 1 0 -1.791931 -1.217559 -0.475789 16 1 0 -0.360662 -1.409113 -1.482952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470986 0.000000 3 Br 2.321250 2.007224 0.000000 4 H 2.207865 1.085265 2.560985 0.000000 5 H 2.200158 1.087122 2.564490 1.834728 0.000000 6 C 1.492272 2.588610 3.182647 2.800884 3.522557 7 C 2.616132 3.069518 3.441761 2.759799 4.140426 8 H 2.932988 2.918211 3.707695 2.257112 3.919440 9 H 2.947522 3.248710 2.979264 2.992107 4.327589 10 H 3.509099 4.120278 4.464615 3.785147 5.173269 11 H 2.115663 3.432777 3.559083 3.797793 4.304330 12 H 2.032251 3.054824 4.113977 3.193383 3.828202 13 C 1.491340 2.548277 3.111746 3.505275 2.728381 14 H 2.167952 2.665138 3.115090 3.731666 2.441186 15 H 2.093619 3.104978 4.098999 3.926367 3.188493 16 H 2.151956 3.398303 3.431972 4.317018 3.705220 6 7 8 9 10 6 C 0.000000 7 C 1.531832 0.000000 8 H 2.201223 1.094050 0.000000 9 H 2.179589 1.093604 1.779841 0.000000 10 H 2.149228 1.092350 1.757856 1.767482 0.000000 11 H 1.095366 2.182820 3.105736 2.563050 2.469446 12 H 1.109380 2.167672 2.529473 3.086709 2.481725 13 C 2.566069 3.962631 4.378098 4.271732 4.711705 14 H 3.505422 4.768037 5.065713 4.957777 5.622042 15 H 2.854700 4.324047 4.647342 4.862426 4.940060 16 H 2.794419 4.207011 4.849829 4.400045 4.819636 11 12 13 14 15 11 H 0.000000 12 H 1.745150 0.000000 13 C 2.689397 2.806632 0.000000 14 H 3.703304 3.789706 1.091376 0.000000 15 H 3.030789 2.647873 1.102549 1.773042 0.000000 16 H 2.467822 3.161737 1.093187 1.792741 1.760569 16 16 H 0.000000 Stoichiometry C5H10Br(1+) Framework group C1[X(C5H10Br)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781513 0.733283 0.187235 2 6 0 -0.066111 0.298109 1.307929 3 35 0 -1.250294 -0.324474 -0.188416 4 1 0 0.235839 -0.571614 1.882567 5 1 0 -0.599215 1.062004 1.868374 6 6 0 1.922025 -0.095109 -0.302534 7 6 0 1.941580 -1.601793 -0.026796 8 1 0 1.902938 -1.839014 1.040526 9 1 0 1.112875 -2.105903 -0.531862 10 1 0 2.874235 -2.018686 -0.413556 11 1 0 2.079356 0.116694 -1.365649 12 1 0 2.783037 0.381909 0.209166 13 6 0 0.652503 2.134917 -0.305590 14 1 0 -0.266694 2.623765 0.021831 15 1 0 1.502367 2.697557 0.114862 16 1 0 0.746493 2.193437 -1.393156 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9451096 1.7454997 1.3141042 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 263 primitive gaussians, 125 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 434.5077209432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 7.37D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/352197/Gau-23764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000398 -0.000596 0.002125 Ang= 0.26 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=32149363. 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) = -2767.97089562 A.U. after 12 cycles NFock= 12 Conv=0.30D-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 0.000949906 -0.000545975 0.002362834 2 6 -0.000330812 0.000094913 -0.002203282 3 35 0.000091994 0.000031648 -0.000062650 4 1 -0.000083009 0.000682303 0.000092794 5 1 -0.000178421 -0.000218744 -0.000010802 6 6 0.000019378 0.000901562 0.000662266 7 6 -0.000086730 -0.000736001 0.000174474 8 1 -0.000179408 -0.000116336 0.000357410 9 1 0.000076783 0.000027171 0.000047334 10 1 0.000071915 0.000064506 -0.000306378 11 1 -0.000323764 -0.000160548 -0.000417040 12 1 0.000219240 -0.000127351 -0.000407840 13 6 -0.000648649 0.000242896 0.000027663 14 1 0.000422337 -0.000133699 -0.000151176 15 1 0.000026930 0.000110499 0.000066590 16 1 -0.000047690 -0.000116843 -0.000232197 ------------------------------------------------------------------- Cartesian Forces: Max 0.002362834 RMS 0.000573176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002189871 RMS 0.000376638 Search for a local minimum. Step number 8 out of a maximum of 85 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 DE= -1.72D-04 DEPred=-1.83D-04 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 3.2136D+00 6.9378D-01 Trust test= 9.38D-01 RLast= 2.31D-01 DXMaxT set to 1.91D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00387 0.00520 0.01694 0.02831 Eigenvalues --- 0.03135 0.04473 0.04924 0.05172 0.05292 Eigenvalues --- 0.05732 0.06070 0.08242 0.09706 0.12224 Eigenvalues --- 0.13301 0.15514 0.15924 0.15995 0.16000 Eigenvalues --- 0.16010 0.16024 0.16136 0.16320 0.17459 Eigenvalues --- 0.21429 0.23869 0.24729 0.28475 0.29155 Eigenvalues --- 0.30720 0.31837 0.32041 0.32108 0.32168 Eigenvalues --- 0.32212 0.32213 0.32238 0.32285 0.32446 Eigenvalues --- 0.34710 0.38137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.17193996D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01061 -0.01061 Iteration 1 RMS(Cart)= 0.02199379 RMS(Int)= 0.00029530 Iteration 2 RMS(Cart)= 0.00032576 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77976 -0.00219 0.00018 -0.00510 -0.00492 2.77484 R2 4.38653 0.00001 0.00029 0.00566 0.00595 4.39248 R3 2.81999 -0.00015 -0.00002 -0.00013 -0.00016 2.81983 R4 2.81822 0.00011 0.00000 0.00062 0.00061 2.81884 R5 3.79310 0.00006 -0.00013 -0.00207 -0.00221 3.79090 R6 2.05085 0.00065 -0.00004 0.00159 0.00155 2.05240 R7 2.05436 0.00021 -0.00003 0.00041 0.00038 2.05475 R8 2.89474 -0.00061 -0.00004 -0.00271 -0.00274 2.89200 R9 2.06994 0.00038 0.00002 0.00173 0.00175 2.07169 R10 2.09643 -0.00026 -0.00002 -0.00111 -0.00113 2.09529 R11 2.06745 0.00034 -0.00001 0.00093 0.00092 2.06837 R12 2.06661 0.00008 -0.00001 0.00009 0.00008 2.06670 R13 2.06424 0.00021 -0.00001 0.00061 0.00060 2.06484 R14 2.06240 0.00013 -0.00002 0.00029 0.00027 2.06267 R15 2.08352 -0.00002 -0.00003 -0.00050 -0.00053 2.08299 R16 2.06582 0.00022 0.00001 0.00096 0.00097 2.06679 A1 2.12495 -0.00085 0.00006 -0.00296 -0.00290 2.12204 A2 2.07141 0.00078 -0.00009 0.00254 0.00245 2.07386 A3 1.94218 -0.00025 -0.00008 -0.00101 -0.00110 1.94108 A4 1.87452 0.00018 0.00005 0.00150 0.00155 1.87607 A5 2.07075 0.00006 0.00006 0.00066 0.00072 2.07147 A6 2.07164 -0.00034 -0.00004 -0.00300 -0.00305 2.06858 A7 2.05721 -0.00014 -0.00009 -0.00221 -0.00231 2.05490 A8 1.88630 0.00002 0.00003 0.00098 0.00101 1.88732 A9 1.88911 -0.00018 -0.00001 0.00088 0.00087 1.88998 A10 2.01151 0.00027 0.00004 0.00146 0.00149 2.01300 A11 2.09057 -0.00112 0.00005 -0.00315 -0.00310 2.08747 A12 1.89756 0.00025 -0.00005 0.00024 0.00019 1.89775 A13 1.77531 0.00044 0.00008 0.00334 0.00341 1.77873 A14 1.94235 0.00059 -0.00005 0.00265 0.00259 1.94494 A15 1.90709 0.00026 0.00011 0.00287 0.00298 1.91007 A16 1.82663 -0.00037 -0.00015 -0.00657 -0.00672 1.81991 A17 1.96972 -0.00031 0.00002 -0.00151 -0.00148 1.96824 A18 1.93970 0.00012 0.00000 0.00056 0.00056 1.94025 A19 1.89922 -0.00006 0.00002 0.00015 0.00016 1.89938 A20 1.90058 0.00007 0.00000 0.00012 0.00011 1.90069 A21 1.86797 0.00024 -0.00002 0.00172 0.00170 1.86967 A22 1.88341 -0.00005 -0.00002 -0.00098 -0.00100 1.88241 A23 1.97653 -0.00005 -0.00001 -0.00071 -0.00072 1.97581 A24 1.86180 -0.00016 0.00005 0.00034 0.00039 1.86219 A25 1.95156 0.00018 0.00001 0.00139 0.00141 1.95297 A26 1.88202 0.00020 0.00007 0.00341 0.00348 1.88550 A27 1.92506 -0.00017 -0.00006 -0.00293 -0.00299 1.92207 A28 1.86063 -0.00001 -0.00006 -0.00130 -0.00137 1.85926 D1 0.15982 0.00006 0.00031 0.00415 0.00446 0.16428 D2 2.72712 -0.00023 0.00016 -0.00221 -0.00204 2.72508 D3 -2.78739 0.00011 0.00014 0.00267 0.00280 -2.78459 D4 -0.22009 -0.00018 -0.00002 -0.00369 -0.00370 -0.22379 D5 0.39174 -0.00013 -0.00052 -0.02658 -0.02711 0.36463 D6 2.65135 -0.00004 -0.00061 -0.02532 -0.02593 2.62542 D7 -1.71075 -0.00017 -0.00075 -0.03108 -0.03184 -1.74258 D8 -0.75653 -0.00003 -0.00032 -0.02314 -0.02347 -0.78000 D9 1.50308 0.00006 -0.00041 -0.02188 -0.02229 1.48079 D10 -2.85902 -0.00007 -0.00055 -0.02764 -0.02820 -2.88722 D11 -2.94416 -0.00011 -0.00037 -0.02490 -0.02527 -2.96943 D12 -0.68455 -0.00001 -0.00045 -0.02364 -0.02409 -0.70864 D13 1.23653 -0.00014 -0.00060 -0.02940 -0.03000 1.20654 D14 -0.29683 -0.00033 0.00017 -0.01929 -0.01912 -0.31595 D15 1.77071 -0.00021 0.00028 -0.01528 -0.01499 1.75572 D16 -2.48469 -0.00022 0.00025 -0.01591 -0.01566 -2.50035 D17 0.81303 -0.00004 0.00003 -0.02081 -0.02079 0.79224 D18 2.88057 0.00008 0.00014 -0.01680 -0.01667 2.86391 D19 -1.37483 0.00007 0.00010 -0.01743 -0.01733 -1.39216 D20 3.03303 -0.00017 0.00000 -0.02031 -0.02031 3.01272 D21 -1.18260 -0.00006 0.00012 -0.01630 -0.01619 -1.19879 D22 0.84518 -0.00006 0.00008 -0.01692 -0.01685 0.82833 D23 -1.01829 -0.00005 -0.00067 -0.02370 -0.02437 -1.04266 D24 1.12263 -0.00010 -0.00066 -0.02423 -0.02489 1.09774 D25 -3.08900 -0.00012 -0.00067 -0.02501 -0.02568 -3.11469 D26 3.02550 0.00003 -0.00059 -0.02381 -0.02440 3.00110 D27 -1.11676 -0.00002 -0.00058 -0.02435 -0.02492 -1.14168 D28 0.95479 -0.00004 -0.00059 -0.02512 -0.02571 0.92908 D29 1.01695 -0.00001 -0.00044 -0.01904 -0.01948 0.99747 D30 -3.12531 -0.00006 -0.00043 -0.01957 -0.02001 3.13787 D31 -1.05376 -0.00008 -0.00045 -0.02035 -0.02080 -1.07455 Item Value Threshold Converged? Maximum Force 0.002190 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.097731 0.001800 NO RMS Displacement 0.021996 0.001200 NO Predicted change in Energy=-4.087783D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194811 -0.011631 0.142218 2 6 0 0.229916 0.001564 1.547769 3 35 0 2.028588 -0.347434 0.730921 4 1 0 0.273709 0.954291 2.067360 5 1 0 -0.036207 -0.853196 2.164890 6 6 0 -0.362790 1.250834 -0.635341 7 6 0 0.341873 2.526256 -0.167567 8 1 0 0.041166 2.831320 0.839666 9 1 0 1.428897 2.408663 -0.192411 10 1 0 0.077748 3.343165 -0.843452 11 1 0 -0.156573 1.043656 -1.691945 12 1 0 -1.460764 1.399979 -0.595245 13 6 0 -0.700767 -1.286451 -0.444215 14 1 0 -0.420006 -2.167746 0.135359 15 1 0 -1.800889 -1.217888 -0.449603 16 1 0 -0.391437 -1.407110 -1.486297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468381 0.000000 3 Br 2.324401 2.006056 0.000000 4 H 2.204243 1.086085 2.561281 0.000000 5 H 2.196495 1.087325 2.564262 1.836456 0.000000 6 C 1.492190 2.584172 3.184309 2.792429 3.517797 7 C 2.612445 3.054339 3.451143 2.733244 4.123591 8 H 2.936748 2.923107 3.750487 2.254894 3.916359 9 H 2.933637 3.203109 2.967869 2.925102 4.282888 10 H 3.507205 4.111859 4.461496 3.770669 5.164548 11 H 2.116423 3.425066 3.546878 3.784904 4.299734 12 H 2.034485 3.066997 4.121619 3.208815 3.837252 13 C 1.491664 2.548168 3.116421 3.504075 2.727046 14 H 2.167855 2.668934 3.108672 3.736440 2.448334 15 H 2.093990 3.098504 4.100758 3.918854 3.175323 16 H 2.153622 3.402352 3.448984 4.318230 3.710010 6 7 8 9 10 6 C 0.000000 7 C 1.530381 0.000000 8 H 2.199264 1.094535 0.000000 9 H 2.178738 1.093648 1.780342 0.000000 10 H 2.148309 1.092667 1.759605 1.767130 0.000000 11 H 1.096294 2.184096 3.105462 2.574016 2.462232 12 H 1.108782 2.168158 2.522598 3.087046 2.490903 13 C 2.566822 3.962370 4.376626 4.272323 4.711562 14 H 3.504846 4.765069 5.069457 4.946655 5.619250 15 H 2.863078 4.323146 4.631573 4.863079 4.948494 16 H 2.790988 4.212857 4.854023 4.421299 4.816482 11 12 13 14 15 11 H 0.000000 12 H 1.740870 0.000000 13 C 2.698588 2.795945 0.000000 14 H 3.704260 3.787561 1.091519 0.000000 15 H 3.059701 2.643884 1.102269 1.775175 0.000000 16 H 2.470569 3.133239 1.093699 1.791410 1.759856 16 16 H 0.000000 Stoichiometry C5H10Br(1+) Framework group C1[X(C5H10Br)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783829 0.730708 0.186108 2 6 0 -0.057939 0.284676 1.303528 3 35 0 -1.254593 -0.321795 -0.187938 4 1 0 0.249906 -0.591074 1.867330 5 1 0 -0.584241 1.044989 1.875547 6 6 0 1.919198 -0.097178 -0.316060 7 6 0 1.947278 -1.598990 -0.023081 8 1 0 1.952894 -1.821531 1.048577 9 1 0 1.097016 -2.107651 -0.486098 10 1 0 2.861651 -2.023441 -0.444608 11 1 0 2.056874 0.105218 -1.384676 12 1 0 2.789455 0.389693 0.168717 13 6 0 0.656613 2.137532 -0.293188 14 1 0 -0.269384 2.618807 0.026682 15 1 0 1.500286 2.697819 0.141888 16 1 0 0.762433 2.209524 -1.379373 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9520425 1.7400760 1.3112123 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 263 primitive gaussians, 125 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 434.3973249076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 7.37D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/352197/Gau-23764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001662 -0.001388 0.000323 Ang= -0.25 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=32149333. 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) = -2767.97095040 A.U. after 11 cycles NFock= 11 Conv=0.25D-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 0.000186846 -0.000362130 0.000614296 2 6 -0.000527357 0.000066922 -0.000476922 3 35 0.000130831 0.000038314 -0.000218546 4 1 0.000022718 0.000055234 -0.000001832 5 1 0.000066887 -0.000048072 0.000181459 6 6 0.000073330 0.000185945 -0.000312818 7 6 -0.000030024 -0.000080253 0.000194149 8 1 -0.000097584 -0.000043430 -0.000009356 9 1 0.000128246 0.000083910 0.000005193 10 1 0.000083071 0.000024452 0.000010146 11 1 -0.000005730 -0.000140036 0.000047482 12 1 -0.000057564 -0.000060045 -0.000051590 13 6 0.000155491 0.000188652 -0.000414984 14 1 0.000023952 -0.000045286 0.000004358 15 1 -0.000133778 -0.000001995 0.000360559 16 1 -0.000019335 0.000137818 0.000068407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614296 RMS 0.000195074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435576 RMS 0.000128864 Search for a local minimum. Step number 9 out of a maximum of 85 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 DE= -5.48D-05 DEPred=-4.09D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 3.2136D+00 3.6034D-01 Trust test= 1.34D+00 RLast= 1.20D-01 DXMaxT set to 1.91D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00133 0.00371 0.00441 0.01689 0.02837 Eigenvalues --- 0.03137 0.04779 0.04999 0.05288 0.05386 Eigenvalues --- 0.05750 0.06297 0.08333 0.09713 0.12324 Eigenvalues --- 0.13280 0.15530 0.15851 0.15995 0.16000 Eigenvalues --- 0.16009 0.16042 0.16149 0.16914 0.17513 Eigenvalues --- 0.21500 0.23554 0.24696 0.28456 0.29507 Eigenvalues --- 0.30963 0.31963 0.32079 0.32153 0.32163 Eigenvalues --- 0.32210 0.32233 0.32282 0.32332 0.32875 Eigenvalues --- 0.34969 0.38097 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-5.16520996D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75127 -0.69505 -0.05622 Iteration 1 RMS(Cart)= 0.03611645 RMS(Int)= 0.00078103 Iteration 2 RMS(Cart)= 0.00087089 RMS(Int)= 0.00000425 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77484 -0.00044 -0.00274 0.00053 -0.00221 2.77262 R2 4.39248 -0.00010 0.00602 0.00036 0.00639 4.39887 R3 2.81983 0.00003 -0.00023 0.00028 0.00005 2.81988 R4 2.81884 -0.00026 0.00044 -0.00149 -0.00105 2.81779 R5 3.79090 0.00021 -0.00237 0.00200 -0.00038 3.79052 R6 2.05240 0.00005 0.00093 -0.00062 0.00031 2.05271 R7 2.05475 0.00013 0.00012 0.00020 0.00032 2.05507 R8 2.89200 0.00009 -0.00227 0.00073 -0.00153 2.89047 R9 2.07169 -0.00002 0.00143 -0.00022 0.00122 2.07291 R10 2.09529 0.00004 -0.00095 0.00020 -0.00075 2.09454 R11 2.06837 0.00000 0.00061 -0.00039 0.00022 2.06859 R12 2.06670 0.00012 0.00002 0.00047 0.00050 2.06719 R13 2.06484 -0.00001 0.00038 -0.00035 0.00002 2.06487 R14 2.06267 0.00005 0.00012 -0.00001 0.00011 2.06279 R15 2.08299 0.00013 -0.00056 0.00040 -0.00016 2.08283 R16 2.06679 -0.00009 0.00077 -0.00057 0.00020 2.06699 A1 2.12204 -0.00017 -0.00187 0.00069 -0.00119 2.12085 A2 2.07386 0.00023 0.00136 0.00034 0.00169 2.07555 A3 1.94108 -0.00018 -0.00127 -0.00291 -0.00418 1.93691 A4 1.87607 0.00012 0.00142 0.00102 0.00244 1.87851 A5 2.07147 -0.00005 0.00086 -0.00062 0.00023 2.07170 A6 2.06858 -0.00012 -0.00252 -0.00068 -0.00322 2.06537 A7 2.05490 0.00024 -0.00220 0.00258 0.00037 2.05527 A8 1.88732 -0.00007 0.00091 -0.00068 0.00023 1.88755 A9 1.88998 0.00003 0.00061 -0.00104 -0.00043 1.88955 A10 2.01300 -0.00008 0.00134 -0.00041 0.00092 2.01392 A11 2.08747 -0.00035 -0.00206 -0.00103 -0.00310 2.08437 A12 1.89775 -0.00003 -0.00011 -0.00205 -0.00216 1.89559 A13 1.77873 0.00013 0.00297 0.00066 0.00362 1.78235 A14 1.94494 0.00027 0.00167 0.00175 0.00341 1.94835 A15 1.91007 0.00006 0.00283 0.00111 0.00394 1.91401 A16 1.81991 -0.00007 -0.00583 -0.00042 -0.00624 1.81367 A17 1.96824 -0.00017 -0.00099 -0.00124 -0.00223 1.96600 A18 1.94025 0.00015 0.00042 0.00171 0.00213 1.94238 A19 1.89938 0.00009 0.00021 0.00105 0.00126 1.90065 A20 1.90069 0.00002 0.00006 0.00033 0.00038 1.90108 A21 1.86967 0.00002 0.00119 -0.00084 0.00035 1.87002 A22 1.88241 -0.00011 -0.00086 -0.00112 -0.00198 1.88044 A23 1.97581 0.00005 -0.00058 0.00018 -0.00040 1.97542 A24 1.86219 -0.00019 0.00059 -0.00182 -0.00124 1.86096 A25 1.95297 -0.00011 0.00113 -0.00042 0.00070 1.95367 A26 1.88550 -0.00002 0.00296 -0.00163 0.00133 1.88683 A27 1.92207 0.00007 -0.00256 0.00110 -0.00146 1.92061 A28 1.85926 0.00021 -0.00137 0.00260 0.00123 1.86049 D1 0.16428 -0.00001 0.00501 0.00268 0.00768 0.17196 D2 2.72508 0.00005 -0.00069 0.00524 0.00455 2.72963 D3 -2.78459 0.00000 0.00284 0.00030 0.00313 -2.78145 D4 -0.22379 0.00005 -0.00286 0.00285 0.00000 -0.22379 D5 0.36463 -0.00008 -0.02315 -0.02311 -0.04625 0.31838 D6 2.62542 -0.00003 -0.02269 -0.02357 -0.04626 2.57917 D7 -1.74258 -0.00006 -0.02791 -0.02446 -0.05237 -1.79495 D8 -0.78000 -0.00012 -0.01935 -0.02246 -0.04182 -0.82182 D9 1.48079 -0.00006 -0.01890 -0.02293 -0.04182 1.43897 D10 -2.88722 -0.00009 -0.02412 -0.02381 -0.04793 -2.93515 D11 -2.96943 -0.00006 -0.02093 -0.02062 -0.04156 -3.01099 D12 -0.70864 -0.00001 -0.02048 -0.02109 -0.04156 -0.75020 D13 1.20654 -0.00004 -0.02570 -0.02197 -0.04767 1.15887 D14 -0.31595 -0.00011 -0.01345 -0.02080 -0.03424 -0.35020 D15 1.75572 -0.00023 -0.00976 -0.02389 -0.03365 1.72207 D16 -2.50035 -0.00015 -0.01045 -0.02208 -0.03253 -2.53288 D17 0.79224 0.00010 -0.01548 -0.01962 -0.03510 0.75713 D18 2.86391 -0.00002 -0.01179 -0.02272 -0.03451 2.82940 D19 -1.39216 0.00006 -0.01249 -0.02090 -0.03339 -1.42555 D20 3.01272 -0.00009 -0.01524 -0.02325 -0.03850 2.97423 D21 -1.19879 -0.00021 -0.01155 -0.02635 -0.03790 -1.23669 D22 0.82833 -0.00013 -0.01225 -0.02454 -0.03679 0.79155 D23 -1.04266 -0.00006 -0.02184 -0.01314 -0.03498 -1.07764 D24 1.09774 -0.00005 -0.02218 -0.01234 -0.03452 1.06322 D25 -3.11469 -0.00003 -0.02284 -0.01203 -0.03487 3.13363 D26 3.00110 0.00003 -0.02144 -0.01090 -0.03234 2.96877 D27 -1.14168 0.00005 -0.02178 -0.01010 -0.03188 -1.17356 D28 0.92908 0.00006 -0.02244 -0.00979 -0.03223 0.89685 D29 0.99747 -0.00008 -0.01699 -0.01206 -0.02904 0.96843 D30 3.13787 -0.00006 -0.01733 -0.01126 -0.02858 3.10929 D31 -1.07455 -0.00005 -0.01800 -0.01094 -0.02894 -1.10349 Item Value Threshold Converged? Maximum Force 0.000436 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.150010 0.001800 NO RMS Displacement 0.036120 0.001200 NO Predicted change in Energy=-3.389875D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191611 -0.012640 0.138501 2 6 0 0.247880 0.004034 1.538241 3 35 0 2.037564 -0.362866 0.710066 4 1 0 0.301732 0.960459 2.050385 5 1 0 -0.019031 -0.845082 2.163064 6 6 0 -0.350716 1.247829 -0.644192 7 6 0 0.328154 2.527724 -0.153700 8 1 0 -0.031689 2.845194 0.830163 9 1 0 1.414989 2.410338 -0.113029 10 1 0 0.106605 3.336611 -0.854105 11 1 0 -0.111657 1.040249 -1.694448 12 1 0 -1.450568 1.385100 -0.643267 13 6 0 -0.715250 -1.284297 -0.437781 14 1 0 -0.408202 -2.168872 0.123282 15 1 0 -1.814808 -1.218772 -0.399190 16 1 0 -0.445740 -1.396737 -1.491881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467209 0.000000 3 Br 2.327781 2.005856 0.000000 4 H 2.201274 1.086250 2.561397 0.000000 5 H 2.195814 1.087494 2.563848 1.837270 0.000000 6 C 1.492215 2.582316 3.183117 2.787296 3.517240 7 C 2.609404 3.039427 3.467518 2.704627 4.106550 8 H 2.944688 2.941381 3.819408 2.269877 3.923637 9 H 2.918091 3.143109 2.959011 2.832288 4.223124 10 H 3.505949 4.104795 4.456608 3.757690 5.158066 11 H 2.115342 3.413691 3.517039 3.768425 4.294584 12 H 2.037108 3.090477 4.129643 3.241394 3.859858 13 C 1.491110 2.547956 3.121629 3.502021 2.728008 14 H 2.167137 2.674711 3.096408 3.743053 2.462638 15 H 2.092519 3.082788 4.099243 3.902462 3.151128 16 H 2.153707 3.409533 3.476242 4.320039 3.720891 6 7 8 9 10 6 C 0.000000 7 C 1.529568 0.000000 8 H 2.197062 1.094651 0.000000 9 H 2.179742 1.093912 1.780895 0.000000 10 H 2.148538 1.092680 1.759936 1.766081 0.000000 11 H 1.096939 2.186303 3.104494 2.590111 2.455013 12 H 1.108385 2.170050 2.513184 3.089285 2.505521 13 C 2.566544 3.962436 4.373515 4.277114 4.711853 14 H 3.502309 4.762033 5.077628 4.934475 5.615216 15 H 2.878839 4.323053 4.605068 4.866613 4.964906 16 H 2.778729 4.217942 4.853587 4.456160 4.807954 11 12 13 14 15 11 H 0.000000 12 H 1.736831 0.000000 13 C 2.710544 2.776436 0.000000 14 H 3.700073 3.782174 1.091579 0.000000 15 H 3.111526 2.640529 1.102185 1.776009 0.000000 16 H 2.468105 3.077083 1.093803 1.790630 1.760679 16 16 H 0.000000 Stoichiometry C5H10Br(1+) Framework group C1[X(C5H10Br)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784845 0.728888 0.184454 2 6 0 -0.050033 0.269068 1.299912 3 35 0 -1.259221 -0.320756 -0.187848 4 1 0 0.264720 -0.613120 1.850015 5 1 0 -0.572424 1.021962 1.885491 6 6 0 1.912471 -0.097043 -0.338044 7 6 0 1.962538 -1.591133 -0.014366 8 1 0 2.039334 -1.787295 1.059824 9 1 0 1.085291 -2.112509 -0.408381 10 1 0 2.847567 -2.025810 -0.485246 11 1 0 2.011511 0.086975 -1.414892 12 1 0 2.795044 0.409539 0.101225 13 6 0 0.657958 2.141170 -0.276814 14 1 0 -0.280736 2.609236 0.025365 15 1 0 1.485329 2.700672 0.189261 16 1 0 0.790416 2.231113 -1.358835 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9591208 1.7321620 1.3075901 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 263 primitive gaussians, 125 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 434.1901737584 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 7.37D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/352197/Gau-23764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001711 -0.001737 -0.000757 Ang= -0.29 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=32149333. 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) = -2767.97099449 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003350 -0.000112131 -0.000057209 2 6 -0.000538562 -0.000067713 0.000262505 3 35 0.000057607 0.000118427 -0.000285807 4 1 0.000095981 -0.000089233 0.000080478 5 1 0.000101427 0.000051064 0.000181479 6 6 0.000007222 -0.000238140 -0.000686965 7 6 0.000042892 0.000246670 0.000164869 8 1 -0.000027328 -0.000055069 -0.000075485 9 1 0.000078714 0.000021055 -0.000085957 10 1 -0.000012173 0.000039375 0.000070111 11 1 0.000267885 -0.000050282 0.000261234 12 1 -0.000119403 0.000088630 0.000120932 13 6 0.000626454 0.000025069 -0.000801999 14 1 -0.000275681 -0.000023985 0.000179531 15 1 -0.000244395 -0.000135222 0.000485169 16 1 -0.000057289 0.000181483 0.000187113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801999 RMS 0.000246034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000355222 RMS 0.000135582 Search for a local minimum. Step number 10 out of a maximum of 85 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 DE= -4.41D-05 DEPred=-3.39D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 3.2136D+00 5.9430D-01 Trust test= 1.30D+00 RLast= 1.98D-01 DXMaxT set to 1.91D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00092 0.00355 0.00438 0.01690 0.02839 Eigenvalues --- 0.03108 0.04813 0.04998 0.05300 0.05519 Eigenvalues --- 0.05742 0.06599 0.08411 0.09673 0.12302 Eigenvalues --- 0.13203 0.15519 0.15772 0.15999 0.16003 Eigenvalues --- 0.16011 0.16061 0.16097 0.16741 0.17634 Eigenvalues --- 0.21522 0.23785 0.25133 0.28691 0.29711 Eigenvalues --- 0.30811 0.31978 0.32083 0.32143 0.32160 Eigenvalues --- 0.32214 0.32233 0.32282 0.32387 0.32951 Eigenvalues --- 0.34983 0.42284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-4.17800854D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.98005 -1.47027 0.41204 0.07818 Iteration 1 RMS(Cart)= 0.03076538 RMS(Int)= 0.00052954 Iteration 2 RMS(Cart)= 0.00060410 RMS(Int)= 0.00000592 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77262 0.00036 -0.00109 0.00109 0.00000 2.77263 R2 4.39887 -0.00022 0.00119 -0.00330 -0.00212 4.39675 R3 2.81988 0.00014 0.00028 0.00089 0.00117 2.82105 R4 2.81779 -0.00007 -0.00130 0.00133 0.00002 2.81781 R5 3.79052 0.00025 0.00171 0.00049 0.00221 3.79272 R6 2.05271 -0.00004 -0.00013 0.00052 0.00039 2.05311 R7 2.05507 0.00004 0.00035 -0.00014 0.00021 2.05528 R8 2.89047 0.00028 0.00012 -0.00064 -0.00051 2.88995 R9 2.07291 -0.00018 0.00017 0.00017 0.00034 2.07326 R10 2.09454 0.00013 -0.00004 -0.00045 -0.00049 2.09406 R11 2.06859 -0.00007 -0.00013 0.00021 0.00008 2.06867 R12 2.06719 0.00007 0.00050 0.00001 0.00051 2.06770 R13 2.06487 -0.00002 -0.00017 0.00034 0.00017 2.06503 R14 2.06279 0.00003 0.00009 0.00019 0.00028 2.06306 R15 2.08283 0.00025 0.00033 0.00042 0.00075 2.08358 R16 2.06699 -0.00021 -0.00034 -0.00026 -0.00060 2.06639 A1 2.12085 0.00013 -0.00017 0.00003 -0.00014 2.12072 A2 2.07555 -0.00015 0.00113 -0.00136 -0.00023 2.07531 A3 1.93691 -0.00022 -0.00294 -0.00248 -0.00542 1.93148 A4 1.87851 0.00009 0.00128 0.00309 0.00437 1.88288 A5 2.07170 0.00002 -0.00057 0.00089 0.00032 2.07202 A6 2.06537 0.00011 -0.00133 0.00043 -0.00089 2.06448 A7 2.05527 0.00025 0.00214 -0.00033 0.00183 2.05709 A8 1.88755 -0.00015 -0.00047 -0.00021 -0.00068 1.88687 A9 1.88955 0.00021 -0.00078 0.00063 -0.00016 1.88939 A10 2.01392 -0.00021 -0.00014 0.00057 0.00045 2.01436 A11 2.08437 0.00003 -0.00189 -0.00154 -0.00342 2.08095 A12 1.89559 -0.00008 -0.00185 -0.00077 -0.00263 1.89296 A13 1.78235 0.00003 0.00132 0.00310 0.00444 1.78678 A14 1.94835 0.00001 0.00246 -0.00112 0.00132 1.94968 A15 1.91401 -0.00009 0.00158 0.00069 0.00228 1.91629 A16 1.81367 0.00012 -0.00174 0.00027 -0.00147 1.81219 A17 1.96600 -0.00010 -0.00163 -0.00080 -0.00243 1.96357 A18 1.94238 0.00002 0.00181 -0.00069 0.00113 1.94351 A19 1.90065 0.00009 0.00104 0.00042 0.00145 1.90210 A20 1.90108 0.00006 0.00036 0.00070 0.00106 1.90213 A21 1.87002 -0.00002 -0.00037 0.00065 0.00029 1.87030 A22 1.88044 -0.00004 -0.00130 -0.00021 -0.00151 1.87892 A23 1.97542 0.00007 0.00002 -0.00028 -0.00026 1.97515 A24 1.86096 -0.00013 -0.00181 -0.00076 -0.00257 1.85838 A25 1.95367 -0.00010 -0.00010 0.00180 0.00171 1.95538 A26 1.88683 -0.00022 -0.00089 -0.00286 -0.00375 1.88307 A27 1.92061 0.00015 0.00047 0.00083 0.00129 1.92191 A28 1.86049 0.00022 0.00235 0.00110 0.00345 1.86394 D1 0.17196 -0.00003 0.00304 0.00147 0.00452 0.17648 D2 2.72963 0.00016 0.00429 0.00285 0.00713 2.73676 D3 -2.78145 -0.00003 0.00067 0.00410 0.00478 -2.77667 D4 -0.22379 0.00015 0.00193 0.00548 0.00739 -0.21639 D5 0.31838 -0.00003 -0.02817 -0.00909 -0.03728 0.28110 D6 2.57917 -0.00007 -0.02816 -0.01289 -0.04105 2.53812 D7 -1.79495 0.00005 -0.03016 -0.01152 -0.04168 -1.83663 D8 -0.82182 -0.00010 -0.02708 -0.00912 -0.03620 -0.85802 D9 1.43897 -0.00014 -0.02707 -0.01292 -0.03997 1.39899 D10 -2.93515 -0.00002 -0.02907 -0.01154 -0.04061 -2.97576 D11 -3.01099 -0.00004 -0.02563 -0.01196 -0.03760 -3.04859 D12 -0.75020 -0.00008 -0.02561 -0.01576 -0.04137 -0.79157 D13 1.15887 0.00004 -0.02762 -0.01438 -0.04200 1.11686 D14 -0.35020 0.00005 -0.02546 -0.01450 -0.03996 -0.39015 D15 1.72207 -0.00026 -0.02772 -0.01867 -0.04639 1.67569 D16 -2.53288 -0.00013 -0.02603 -0.01684 -0.04287 -2.57575 D17 0.75713 0.00024 -0.02440 -0.01197 -0.03637 0.72077 D18 2.82940 -0.00008 -0.02666 -0.01614 -0.04280 2.78660 D19 -1.42555 0.00005 -0.02497 -0.01431 -0.03928 -1.46483 D20 2.97423 0.00003 -0.02780 -0.01185 -0.03965 2.93457 D21 -1.23669 -0.00028 -0.03006 -0.01602 -0.04608 -1.28277 D22 0.79155 -0.00015 -0.02836 -0.01420 -0.04257 0.74898 D23 -1.07764 -0.00001 -0.01743 0.00193 -0.01550 -1.09314 D24 1.06322 0.00001 -0.01679 0.00175 -0.01505 1.04818 D25 3.13363 0.00002 -0.01665 0.00133 -0.01531 3.11831 D26 2.96877 0.00007 -0.01541 0.00568 -0.00973 2.95904 D27 -1.17356 0.00009 -0.01478 0.00550 -0.00928 -1.18283 D28 0.89685 0.00010 -0.01464 0.00509 -0.00954 0.88730 D29 0.96843 -0.00003 -0.01564 0.00559 -0.01006 0.95837 D30 3.10929 -0.00001 -0.01501 0.00540 -0.00961 3.09968 D31 -1.10349 0.00000 -0.01487 0.00499 -0.00988 -1.11337 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000136 0.000300 YES Maximum Displacement 0.104894 0.001800 NO RMS Displacement 0.030754 0.001200 NO Predicted change in Energy=-1.577511D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187689 -0.013471 0.134298 2 6 0 0.258137 0.005947 1.532001 3 35 0 2.042168 -0.371562 0.693631 4 1 0 0.319577 0.964608 2.039530 5 1 0 -0.007905 -0.839616 2.162185 6 6 0 -0.337452 1.245131 -0.654405 7 6 0 0.317572 2.529077 -0.143350 8 1 0 -0.084567 2.848501 0.823402 9 1 0 1.402532 2.416075 -0.057757 10 1 0 0.123457 3.334921 -0.855443 11 1 0 -0.063793 1.036856 -1.696232 12 1 0 -1.437534 1.373561 -0.690074 13 6 0 -0.727023 -1.282768 -0.432668 14 1 0 -0.394157 -2.170539 0.108562 15 1 0 -1.824425 -1.223530 -0.343866 16 1 0 -0.501248 -1.384918 -1.497705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467212 0.000000 3 Br 2.326660 2.007023 0.000000 4 H 2.200878 1.086459 2.562053 0.000000 5 H 2.197081 1.087607 2.564863 1.837802 0.000000 6 C 1.492836 2.582764 3.177026 2.787053 3.519652 7 C 2.607091 3.029277 3.476849 2.685615 4.095060 8 H 2.945570 2.949520 3.861172 2.278453 3.924337 9 H 2.910048 3.105750 2.957133 2.770949 4.185331 10 H 3.505442 4.098792 4.451865 3.746694 5.152678 11 H 2.114090 3.404100 3.482838 3.756077 4.290880 12 H 2.040970 3.111798 4.131395 3.271914 3.882959 13 C 1.491123 2.547794 3.125263 3.501119 2.728878 14 H 2.167080 2.681186 3.084527 3.750627 2.477481 15 H 2.090883 3.060647 4.093018 3.881401 3.118883 16 H 2.154674 3.419107 3.506824 4.325050 3.733033 6 7 8 9 10 6 C 0.000000 7 C 1.529298 0.000000 8 H 2.195145 1.094695 0.000000 9 H 2.180514 1.094182 1.781824 0.000000 10 H 2.149436 1.092768 1.760228 1.765394 0.000000 11 H 1.097120 2.187146 3.103393 2.595565 2.454199 12 H 1.108127 2.171295 2.509299 3.090734 2.512165 13 C 2.567335 3.962960 4.365530 4.284507 4.714351 14 H 3.500305 4.759875 5.079135 4.928771 5.613138 15 H 2.898588 4.325554 4.579417 4.872560 4.983516 16 H 2.766793 4.221860 4.845926 4.488360 4.804127 11 12 13 14 15 11 H 0.000000 12 H 1.735768 0.000000 13 C 2.723440 2.761733 0.000000 14 H 3.695106 3.779828 1.091727 0.000000 15 H 3.168291 2.648476 1.102581 1.774030 0.000000 16 H 2.468961 3.022929 1.093487 1.791303 1.763005 16 16 H 0.000000 Stoichiometry C5H10Br(1+) Framework group C1[X(C5H10Br)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783062 0.727793 0.181322 2 6 0 -0.044761 0.260757 1.299041 3 35 0 -1.260661 -0.321098 -0.187961 4 1 0 0.274151 -0.625345 1.840808 5 1 0 -0.566039 1.008337 1.892574 6 6 0 1.903966 -0.097841 -0.357625 7 6 0 1.973439 -1.584211 -0.004599 8 1 0 2.096802 -1.754384 1.069729 9 1 0 1.082567 -2.117712 -0.349503 10 1 0 2.838994 -2.027796 -0.502784 11 1 0 1.965995 0.065324 -1.440770 12 1 0 2.796461 0.424551 0.040504 13 6 0 0.657756 2.144856 -0.265533 14 1 0 -0.293785 2.600971 0.014461 15 1 0 1.462959 2.704208 0.238906 16 1 0 0.824251 2.252152 -1.340931 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9603859 1.7295626 1.3068626 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 263 primitive gaussians, 125 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 434.1396003216 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 7.37D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/352197/Gau-23764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000694 -0.001098 -0.000845 Ang= -0.18 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=32149208. 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) = -2767.97102600 A.U. after 11 cycles NFock= 11 Conv=0.35D-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 -0.000246708 -0.000108676 -0.000048319 2 6 -0.000273994 -0.000046534 0.000236708 3 35 -0.000083792 0.000141377 -0.000159877 4 1 0.000076707 -0.000228356 0.000037428 5 1 0.000077430 0.000069925 0.000070294 6 6 0.000017812 -0.000332233 -0.000484983 7 6 0.000065402 0.000324569 0.000044565 8 1 0.000075899 0.000002692 -0.000097428 9 1 0.000003227 0.000021155 -0.000084464 10 1 -0.000072928 -0.000020192 0.000099709 11 1 0.000248239 -0.000008607 0.000197440 12 1 -0.000021502 0.000033330 0.000103407 13 6 0.000513701 0.000087203 -0.000579592 14 1 -0.000218552 0.000014873 0.000175415 15 1 -0.000127745 -0.000074361 0.000317808 16 1 -0.000033196 0.000123836 0.000171888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579592 RMS 0.000193654 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 0.000368338 RMS 0.000131527 Search for a local minimum. Step number 11 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -3.15D-05 DEPred=-1.58D-05 R= 2.00D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 3.2136D+00 5.3351D-01 Trust test= 2.00D+00 RLast= 1.78D-01 DXMaxT set to 1.91D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00088 0.00322 0.00429 0.01703 0.02854 Eigenvalues --- 0.03118 0.04797 0.04967 0.05299 0.05386 Eigenvalues --- 0.05735 0.06153 0.08223 0.09654 0.12298 Eigenvalues --- 0.13201 0.15628 0.15694 0.16001 0.16008 Eigenvalues --- 0.16017 0.16061 0.16089 0.16611 0.17496 Eigenvalues --- 0.21660 0.23866 0.25336 0.28905 0.29828 Eigenvalues --- 0.30820 0.31975 0.32073 0.32144 0.32156 Eigenvalues --- 0.32203 0.32231 0.32273 0.32290 0.32734 Eigenvalues --- 0.35138 0.42815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.15208057D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65311 -0.80318 -0.19810 0.29908 0.04908 Iteration 1 RMS(Cart)= 0.01127307 RMS(Int)= 0.00009395 Iteration 2 RMS(Cart)= 0.00010135 RMS(Int)= 0.00000571 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77263 0.00027 0.00121 -0.00189 -0.00068 2.77195 R2 4.39675 -0.00019 -0.00577 0.00020 -0.00558 4.39117 R3 2.82105 0.00010 0.00091 0.00035 0.00127 2.82232 R4 2.81781 -0.00021 -0.00003 -0.00049 -0.00051 2.81730 R5 3.79272 0.00007 0.00289 -0.00092 0.00198 3.79471 R6 2.05311 -0.00018 -0.00012 -0.00035 -0.00047 2.05263 R7 2.05528 -0.00003 0.00010 -0.00027 -0.00016 2.05511 R8 2.88995 0.00030 0.00103 -0.00011 0.00092 2.89087 R9 2.07326 -0.00013 -0.00067 0.00035 -0.00032 2.07293 R10 2.09406 0.00002 0.00028 -0.00077 -0.00049 2.09357 R11 2.06867 -0.00011 -0.00023 -0.00008 -0.00031 2.06836 R12 2.06770 -0.00001 0.00026 -0.00026 0.00000 2.06771 R13 2.06503 -0.00007 -0.00004 -0.00016 -0.00020 2.06483 R14 2.06306 0.00000 0.00014 -0.00002 0.00012 2.06318 R15 2.08358 0.00015 0.00084 -0.00015 0.00068 2.08426 R16 2.06639 -0.00018 -0.00079 -0.00015 -0.00094 2.06545 A1 2.12072 0.00036 0.00083 0.00168 0.00252 2.12324 A2 2.07531 -0.00027 -0.00084 -0.00045 -0.00129 2.07402 A3 1.93148 -0.00012 -0.00215 -0.00230 -0.00444 1.92704 A4 1.88288 0.00008 0.00172 0.00087 0.00259 1.88547 A5 2.07202 -0.00008 -0.00036 -0.00075 -0.00111 2.07091 A6 2.06448 0.00019 0.00117 0.00054 0.00172 2.06619 A7 2.05709 0.00010 0.00235 -0.00094 0.00142 2.05851 A8 1.88687 -0.00019 -0.00096 -0.00012 -0.00108 1.88579 A9 1.88939 0.00021 -0.00030 -0.00020 -0.00051 1.88889 A10 2.01436 -0.00017 -0.00056 0.00012 -0.00044 2.01393 A11 2.08095 0.00037 -0.00092 0.00146 0.00053 2.08148 A12 1.89296 -0.00013 -0.00123 -0.00072 -0.00196 1.89100 A13 1.78678 -0.00014 0.00081 0.00032 0.00114 1.78792 A14 1.94968 -0.00017 -0.00030 -0.00106 -0.00136 1.94831 A15 1.91629 -0.00010 -0.00065 0.00090 0.00025 1.91654 A16 1.81219 0.00016 0.00299 -0.00109 0.00190 1.81409 A17 1.96357 0.00006 -0.00084 0.00067 -0.00017 1.96340 A18 1.94351 -0.00001 0.00023 0.00005 0.00028 1.94378 A19 1.90210 0.00000 0.00063 -0.00062 0.00001 1.90211 A20 1.90213 0.00000 0.00062 -0.00002 0.00060 1.90273 A21 1.87030 -0.00006 -0.00038 0.00001 -0.00037 1.86993 A22 1.87892 0.00001 -0.00025 -0.00013 -0.00038 1.87854 A23 1.97515 0.00002 0.00017 -0.00042 -0.00026 1.97489 A24 1.85838 -0.00011 -0.00188 -0.00075 -0.00264 1.85574 A25 1.95538 -0.00006 0.00046 0.00087 0.00132 1.95670 A26 1.88307 -0.00014 -0.00417 -0.00007 -0.00425 1.87883 A27 1.92191 0.00013 0.00238 0.00005 0.00243 1.92433 A28 1.86394 0.00015 0.00284 0.00030 0.00314 1.86709 D1 0.17648 0.00002 -0.00120 0.00433 0.00313 0.17961 D2 2.73676 0.00016 0.00395 0.00388 0.00782 2.74458 D3 -2.77667 0.00000 0.00103 0.00150 0.00253 -2.77415 D4 -0.21639 0.00014 0.00619 0.00104 0.00722 -0.20917 D5 0.28110 0.00001 -0.00554 -0.00524 -0.01079 0.27031 D6 2.53812 -0.00003 -0.00803 -0.00620 -0.01425 2.52387 D7 -1.83663 0.00004 -0.00480 -0.00753 -0.01233 -1.84896 D8 -0.85802 -0.00005 -0.00770 -0.00396 -0.01164 -0.86966 D9 1.39899 -0.00010 -0.01019 -0.00492 -0.01509 1.38390 D10 -2.97576 -0.00003 -0.00695 -0.00624 -0.01318 -2.98894 D11 -3.04859 0.00002 -0.00782 -0.00239 -0.01021 -3.05880 D12 -0.79157 -0.00003 -0.01031 -0.00334 -0.01366 -0.80524 D13 1.11686 0.00004 -0.00708 -0.00467 -0.01175 1.10511 D14 -0.39015 0.00010 -0.01510 -0.00469 -0.01979 -0.40995 D15 1.67569 -0.00013 -0.02134 -0.00550 -0.02684 1.64885 D16 -2.57575 -0.00005 -0.01881 -0.00513 -0.02394 -2.59969 D17 0.72077 0.00019 -0.01137 -0.00468 -0.01605 0.70471 D18 2.78660 -0.00004 -0.01761 -0.00549 -0.02310 2.76351 D19 -1.46483 0.00004 -0.01508 -0.00512 -0.02020 -1.48503 D20 2.93457 0.00002 -0.01306 -0.00771 -0.02078 2.91380 D21 -1.28277 -0.00020 -0.01931 -0.00852 -0.02782 -1.31059 D22 0.74898 -0.00012 -0.01677 -0.00815 -0.02492 0.72406 D23 -1.09314 0.00002 0.00669 0.00460 0.01130 -1.08184 D24 1.04818 0.00006 0.00705 0.00511 0.01216 1.06034 D25 3.11831 0.00006 0.00727 0.00459 0.01187 3.13018 D26 2.95904 0.00004 0.00971 0.00538 0.01509 2.97413 D27 -1.18283 0.00007 0.01007 0.00589 0.01595 -1.16688 D28 0.88730 0.00007 0.01029 0.00537 0.01565 0.90296 D29 0.95837 0.00001 0.00662 0.00678 0.01340 0.97177 D30 3.09968 0.00004 0.00698 0.00729 0.01427 3.11395 D31 -1.11337 0.00004 0.00720 0.00677 0.01397 -1.09940 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.049320 0.001800 NO RMS Displacement 0.011272 0.001200 NO Predicted change in Energy=-5.109054D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187131 -0.013623 0.134497 2 6 0 0.255791 0.004368 1.532766 3 35 0 2.040359 -0.370417 0.691811 4 1 0 0.318287 0.961590 2.042343 5 1 0 -0.008290 -0.842455 2.161931 6 6 0 -0.330700 1.243864 -0.658393 7 6 0 0.316168 2.530772 -0.142964 8 1 0 -0.089212 2.845079 0.823922 9 1 0 1.401783 2.424594 -0.056929 10 1 0 0.117726 3.337353 -0.852866 11 1 0 -0.041483 1.033142 -1.695335 12 1 0 -1.430197 1.370254 -0.708407 13 6 0 -0.729985 -1.281549 -0.431467 14 1 0 -0.385369 -2.170966 0.099742 15 1 0 -1.825731 -1.227721 -0.317767 16 1 0 -0.524363 -1.376011 -1.500775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466853 0.000000 3 Br 2.323707 2.008073 0.000000 4 H 2.201446 1.086208 2.561974 0.000000 5 H 2.197598 1.087519 2.565354 1.837262 0.000000 6 C 1.493507 2.584860 3.170312 2.791924 3.522912 7 C 2.608494 3.032232 3.476577 2.690336 4.098351 8 H 2.942290 2.948071 3.859008 2.279942 3.923611 9 H 2.916538 3.114148 2.963187 2.778721 4.193478 10 H 3.506689 4.101108 4.453101 3.750561 5.155161 11 H 2.113106 3.401085 3.464464 3.755635 4.289227 12 H 2.042257 3.119464 4.127385 3.284940 3.893166 13 C 1.490853 2.546281 3.125176 3.500040 2.727519 14 H 2.166710 2.682670 3.078421 3.752563 2.481885 15 H 2.088920 3.045530 4.086671 3.867818 3.098456 16 H 2.154981 3.422931 3.520859 4.327600 3.737168 6 7 8 9 10 6 C 0.000000 7 C 1.529783 0.000000 8 H 2.195328 1.094528 0.000000 9 H 2.181142 1.094183 1.782070 0.000000 10 H 2.149791 1.092663 1.759766 1.765063 0.000000 11 H 1.096950 2.186473 3.103555 2.589117 2.458555 12 H 1.107867 2.171709 2.514236 3.091305 2.507272 13 C 2.566834 3.963769 4.360693 4.291877 4.714918 14 H 3.498403 4.759979 5.076696 4.933318 5.612677 15 H 2.908587 4.329499 4.572380 4.881013 4.990317 16 H 2.758779 4.220557 4.838509 4.498814 4.800820 11 12 13 14 15 11 H 0.000000 12 H 1.736720 0.000000 13 C 2.725654 2.756637 0.000000 14 H 3.688748 3.779551 1.091790 0.000000 15 H 3.192607 2.656788 1.102943 1.771629 0.000000 16 H 2.464761 2.998392 1.092988 1.792464 1.764952 16 16 H 0.000000 Stoichiometry C5H10Br(1+) Framework group C1[X(C5H10Br)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780159 0.728879 0.180777 2 6 0 -0.046331 0.265370 1.300479 3 35 0 -1.258673 -0.323070 -0.188252 4 1 0 0.271303 -0.619014 1.845293 5 1 0 -0.570715 1.013310 1.890652 6 6 0 1.898840 -0.098103 -0.362560 7 6 0 1.976398 -1.582135 0.000583 8 1 0 2.098963 -1.744228 1.076081 9 1 0 1.089722 -2.123521 -0.342842 10 1 0 2.845580 -2.023809 -0.492731 11 1 0 1.946483 0.055683 -1.447631 12 1 0 2.794077 0.429653 0.021359 13 6 0 0.655965 2.145694 -0.266271 14 1 0 -0.302214 2.597018 -0.001311 15 1 0 1.446701 2.707051 0.259181 16 1 0 0.843456 2.257092 -1.337281 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9565604 1.7322759 1.3085088 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 263 primitive gaussians, 125 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 434.2463754184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 7.37D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/352197/Gau-23764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000832 0.000211 -0.000669 Ang= 0.12 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=32149223. 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) = -2767.97104001 A.U. after 10 cycles NFock= 10 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 -0.000019978 0.000007503 -0.000401779 2 6 0.000138828 0.000018053 0.000258794 3 35 -0.000058314 0.000081745 0.000007585 4 1 0.000004931 -0.000010324 0.000038926 5 1 -0.000025223 -0.000005647 0.000018757 6 6 0.000101197 -0.000075028 0.000030953 7 6 -0.000015736 -0.000038658 -0.000033355 8 1 0.000051223 0.000034093 0.000020176 9 1 -0.000005927 -0.000038336 0.000014403 10 1 -0.000085042 -0.000002221 -0.000008886 11 1 0.000059295 -0.000002444 0.000023521 12 1 -0.000049449 0.000023569 -0.000014221 13 6 0.000004030 0.000064076 -0.000058557 14 1 -0.000042624 -0.000016612 0.000047782 15 1 -0.000050627 -0.000038146 0.000032892 16 1 -0.000006583 -0.000001622 0.000023010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401779 RMS 0.000081528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330854 RMS 0.000052033 Search for a local minimum. Step number 12 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -1.40D-05 DEPred=-5.11D-06 R= 2.74D+00 TightC=F SS= 1.41D+00 RLast= 9.02D-02 DXNew= 3.2136D+00 2.7061D-01 Trust test= 2.74D+00 RLast= 9.02D-02 DXMaxT set to 1.91D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00098 0.00252 0.00389 0.01735 0.02854 Eigenvalues --- 0.03058 0.04690 0.04974 0.05072 0.05315 Eigenvalues --- 0.05733 0.05902 0.08193 0.09696 0.12343 Eigenvalues --- 0.13204 0.15529 0.15841 0.15967 0.16005 Eigenvalues --- 0.16038 0.16084 0.16098 0.16527 0.17110 Eigenvalues --- 0.21892 0.23690 0.24517 0.28933 0.29437 Eigenvalues --- 0.30933 0.31984 0.32063 0.32109 0.32150 Eigenvalues --- 0.32178 0.32230 0.32252 0.32286 0.32623 Eigenvalues --- 0.35290 0.38554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.23167604D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96239 0.33110 -0.57956 0.29743 -0.01136 Iteration 1 RMS(Cart)= 0.00269228 RMS(Int)= 0.00000580 Iteration 2 RMS(Cart)= 0.00000617 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77195 0.00033 0.00060 0.00054 0.00115 2.77310 R2 4.39117 -0.00004 -0.00217 0.00084 -0.00133 4.38984 R3 2.82232 -0.00011 0.00028 -0.00062 -0.00034 2.82198 R4 2.81730 0.00001 0.00033 -0.00039 -0.00006 2.81724 R5 3.79471 -0.00003 0.00066 -0.00065 0.00001 3.79472 R6 2.05263 0.00001 0.00006 -0.00008 -0.00002 2.05262 R7 2.05511 0.00002 -0.00002 0.00009 0.00007 2.05518 R8 2.89087 -0.00006 0.00022 -0.00032 -0.00009 2.89078 R9 2.07293 -0.00001 -0.00022 0.00019 -0.00002 2.07291 R10 2.09357 0.00005 0.00008 0.00002 0.00010 2.09366 R11 2.06836 0.00001 -0.00002 0.00006 0.00004 2.06840 R12 2.06771 0.00000 0.00001 0.00001 0.00001 2.06772 R13 2.06483 0.00002 0.00006 0.00001 0.00006 2.06490 R14 2.06318 0.00002 0.00005 0.00006 0.00011 2.06330 R15 2.08426 0.00005 0.00023 0.00003 0.00027 2.08453 R16 2.06545 -0.00002 -0.00019 0.00004 -0.00014 2.06531 A1 2.12324 0.00002 0.00017 0.00018 0.00035 2.12359 A2 2.07402 -0.00004 -0.00048 -0.00021 -0.00069 2.07334 A3 1.92704 -0.00006 -0.00024 -0.00064 -0.00088 1.92616 A4 1.88547 0.00007 0.00050 0.00092 0.00143 1.88690 A5 2.07091 0.00001 0.00008 0.00006 0.00014 2.07105 A6 2.06619 0.00007 0.00056 0.00003 0.00059 2.06678 A7 2.05851 -0.00003 0.00035 -0.00056 -0.00021 2.05830 A8 1.88579 -0.00004 -0.00022 0.00020 -0.00001 1.88579 A9 1.88889 0.00010 0.00010 0.00022 0.00033 1.88921 A10 2.01393 -0.00002 -0.00010 0.00000 -0.00010 2.01383 A11 2.08148 0.00002 -0.00017 0.00006 -0.00012 2.08136 A12 1.89100 0.00000 -0.00008 -0.00007 -0.00015 1.89085 A13 1.78792 0.00000 0.00026 0.00002 0.00028 1.78820 A14 1.94831 -0.00002 -0.00051 0.00015 -0.00035 1.94796 A15 1.91654 -0.00002 -0.00043 0.00037 -0.00006 1.91648 A16 1.81409 0.00002 0.00120 -0.00064 0.00056 1.81466 A17 1.96340 0.00009 -0.00008 0.00060 0.00051 1.96391 A18 1.94378 -0.00004 -0.00028 -0.00001 -0.00029 1.94350 A19 1.90211 -0.00007 0.00007 -0.00044 -0.00037 1.90173 A20 1.90273 -0.00003 0.00018 -0.00037 -0.00019 1.90254 A21 1.86993 -0.00002 0.00002 -0.00020 -0.00018 1.86975 A22 1.87854 0.00007 0.00012 0.00041 0.00054 1.87908 A23 1.97489 0.00000 0.00004 -0.00015 -0.00011 1.97478 A24 1.85574 0.00003 -0.00030 0.00011 -0.00018 1.85556 A25 1.95670 0.00001 0.00027 0.00002 0.00028 1.95699 A26 1.87883 -0.00004 -0.00128 0.00026 -0.00102 1.87781 A27 1.92433 0.00001 0.00067 -0.00014 0.00053 1.92486 A28 1.86709 0.00000 0.00053 -0.00008 0.00044 1.86753 D1 0.17961 0.00001 -0.00094 0.00167 0.00073 0.18033 D2 2.74458 0.00003 0.00047 0.00072 0.00120 2.74578 D3 -2.77415 0.00002 0.00044 0.00150 0.00194 -2.77221 D4 -0.20917 0.00004 0.00186 0.00056 0.00241 -0.20676 D5 0.27031 -0.00002 0.00239 -0.00395 -0.00156 0.26875 D6 2.52387 -0.00003 0.00143 -0.00375 -0.00233 2.52155 D7 -1.84896 -0.00001 0.00285 -0.00448 -0.00164 -1.85060 D8 -0.86966 0.00003 0.00151 -0.00306 -0.00154 -0.87120 D9 1.38390 0.00002 0.00055 -0.00286 -0.00231 1.38159 D10 -2.98894 0.00004 0.00197 -0.00359 -0.00162 -2.99055 D11 -3.05880 -0.00004 0.00095 -0.00381 -0.00286 -3.06166 D12 -0.80524 -0.00005 -0.00001 -0.00361 -0.00363 -0.80886 D13 1.10511 -0.00003 0.00141 -0.00434 -0.00293 1.10218 D14 -0.40995 0.00001 -0.00140 -0.00042 -0.00182 -0.41177 D15 1.64885 -0.00002 -0.00315 -0.00011 -0.00325 1.64560 D16 -2.59969 -0.00001 -0.00255 -0.00013 -0.00268 -2.60236 D17 0.70471 0.00003 -0.00026 -0.00060 -0.00087 0.70385 D18 2.76351 -0.00001 -0.00201 -0.00028 -0.00230 2.76121 D19 -1.48503 0.00001 -0.00141 -0.00031 -0.00172 -1.48675 D20 2.91380 0.00002 -0.00007 -0.00060 -0.00067 2.91313 D21 -1.31059 -0.00001 -0.00182 -0.00028 -0.00210 -1.31269 D22 0.72406 0.00001 -0.00122 -0.00030 -0.00153 0.72253 D23 -1.08184 0.00002 0.00476 0.00209 0.00685 -1.07499 D24 1.06034 0.00001 0.00472 0.00203 0.00675 1.06709 D25 3.13018 0.00002 0.00474 0.00226 0.00700 3.13718 D26 2.97413 0.00002 0.00555 0.00198 0.00753 2.98166 D27 -1.16688 0.00001 0.00551 0.00193 0.00744 -1.15944 D28 0.90296 0.00002 0.00554 0.00215 0.00769 0.91065 D29 0.97177 0.00002 0.00463 0.00246 0.00709 0.97886 D30 3.11395 0.00001 0.00459 0.00240 0.00699 3.12094 D31 -1.09940 0.00002 0.00462 0.00263 0.00724 -1.09215 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.009883 0.001800 NO RMS Displacement 0.002692 0.001200 NO Predicted change in Energy=-1.258539D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186530 -0.013572 0.133834 2 6 0 0.255313 0.004315 1.533082 3 35 0 2.040207 -0.368940 0.692127 4 1 0 0.317262 0.961161 2.043411 5 1 0 -0.008810 -0.843033 2.161586 6 6 0 -0.329025 1.243507 -0.659562 7 6 0 0.316053 2.530754 -0.142882 8 1 0 -0.086442 2.841708 0.826316 9 1 0 1.402235 2.427051 -0.060994 10 1 0 0.112496 3.338530 -0.850022 11 1 0 -0.036639 1.032746 -1.695595 12 1 0 -1.428495 1.369507 -0.712250 13 6 0 -0.730668 -1.281325 -0.431199 14 1 0 -0.386126 -2.170748 0.100172 15 1 0 -1.826296 -1.227194 -0.315171 16 1 0 -0.526882 -1.376193 -1.500745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467460 0.000000 3 Br 2.323001 2.008077 0.000000 4 H 2.202361 1.086198 2.561967 0.000000 5 H 2.198037 1.087556 2.565647 1.837227 0.000000 6 C 1.493329 2.585485 3.168644 2.793469 3.523501 7 C 2.608209 3.032398 3.475366 2.691375 4.098603 8 H 2.939757 2.943995 3.853427 2.276127 3.919986 9 H 2.918694 3.118678 2.965090 2.784694 4.198137 10 H 3.506277 4.100801 4.454169 3.750436 5.154606 11 H 2.112832 3.401068 3.461102 3.756399 4.289191 12 H 2.042362 3.120973 4.126301 3.287564 3.894839 13 C 1.490821 2.546258 3.126029 3.500085 2.726850 14 H 2.166651 2.682457 3.079613 3.752303 2.480850 15 H 2.088856 3.043970 4.086698 3.866089 3.095991 16 H 2.155093 3.423703 3.523236 4.328607 3.737020 6 7 8 9 10 6 C 0.000000 7 C 1.529735 0.000000 8 H 2.195661 1.094550 0.000000 9 H 2.180899 1.094190 1.781971 0.000000 10 H 2.149497 1.092696 1.759693 1.765442 0.000000 11 H 1.096938 2.186169 3.104007 2.585800 2.460462 12 H 1.107920 2.171663 2.517075 3.091208 2.504134 13 C 2.566758 3.963672 4.358414 4.293993 4.714807 14 H 3.498227 4.759858 5.073638 4.935986 5.612810 15 H 2.909431 4.329147 4.570126 4.882779 4.989070 16 H 2.758544 4.221204 4.837343 4.501004 4.802172 11 12 13 14 15 11 H 0.000000 12 H 1.737135 0.000000 13 C 2.726775 2.755515 0.000000 14 H 3.689077 3.778884 1.091850 0.000000 15 H 3.196213 2.656836 1.103084 1.771128 0.000000 16 H 2.466028 2.995580 1.092912 1.792781 1.765294 16 16 H 0.000000 Stoichiometry C5H10Br(1+) Framework group C1[X(C5H10Br)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780154 0.728550 0.179934 2 6 0 -0.046853 0.266638 1.300709 3 35 0 -1.258366 -0.322709 -0.188344 4 1 0 0.269715 -0.617322 1.846809 5 1 0 -0.570916 1.015742 1.889757 6 6 0 1.897564 -0.099733 -0.363548 7 6 0 1.974782 -1.583149 0.001971 8 1 0 2.091842 -1.744235 1.078255 9 1 0 1.090344 -2.125663 -0.345450 10 1 0 2.847237 -2.024159 -0.486206 11 1 0 1.943149 0.051774 -1.449016 12 1 0 2.793801 0.428087 0.018096 13 6 0 0.658025 2.145779 -0.266265 14 1 0 -0.299911 2.598000 -0.001706 15 1 0 1.448218 2.706012 0.261492 16 1 0 0.847290 2.258081 -1.336790 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9553804 1.7332608 1.3089813 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 263 primitive gaussians, 125 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 434.2760311744 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 7.37D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/352197/Gau-23764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000216 0.000115 0.000300 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=32149223. 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) = -2767.97104105 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013213 -0.000065595 0.000060516 2 6 0.000060934 0.000011944 -0.000059480 3 35 -0.000049986 0.000018616 0.000021874 4 1 -0.000008709 0.000001720 0.000002476 5 1 -0.000007035 0.000009713 -0.000008190 6 6 0.000049314 0.000046814 0.000090424 7 6 -0.000000601 -0.000018372 -0.000076405 8 1 0.000012452 0.000014318 -0.000002117 9 1 -0.000014914 -0.000004305 0.000015284 10 1 -0.000013344 -0.000001338 0.000001630 11 1 -0.000004232 0.000010564 -0.000011068 12 1 0.000004783 -0.000008592 -0.000033392 13 6 -0.000047009 0.000006514 0.000038958 14 1 0.000010710 -0.000002885 -0.000017078 15 1 0.000022821 0.000008184 -0.000016245 16 1 -0.000001971 -0.000027299 -0.000007187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090424 RMS 0.000031108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067140 RMS 0.000016461 Search for a local minimum. Step number 13 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -1.04D-06 DEPred=-1.26D-06 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 3.2136D+00 7.1893D-02 Trust test= 8.27D-01 RLast= 2.40D-02 DXMaxT set to 1.91D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00087 0.00235 0.00354 0.01880 0.02849 Eigenvalues --- 0.03011 0.04792 0.04983 0.05129 0.05317 Eigenvalues --- 0.05722 0.05939 0.08188 0.09672 0.12354 Eigenvalues --- 0.13210 0.15111 0.15810 0.15948 0.16007 Eigenvalues --- 0.16017 0.16047 0.16113 0.16577 0.16756 Eigenvalues --- 0.22957 0.23578 0.24701 0.29352 0.29712 Eigenvalues --- 0.30942 0.32037 0.32079 0.32148 0.32157 Eigenvalues --- 0.32222 0.32235 0.32283 0.32314 0.32975 Eigenvalues --- 0.35997 0.38757 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.74939681D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13624 -0.08001 -0.13346 0.18091 -0.10368 Iteration 1 RMS(Cart)= 0.00235734 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77310 -0.00004 -0.00011 0.00000 -0.00011 2.77299 R2 4.38984 -0.00001 0.00033 0.00011 0.00045 4.39028 R3 2.82198 0.00003 -0.00006 0.00013 0.00007 2.82205 R4 2.81724 0.00002 -0.00015 0.00018 0.00004 2.81728 R5 3.79472 -0.00004 -0.00010 -0.00028 -0.00038 3.79434 R6 2.05262 0.00000 -0.00003 0.00002 0.00000 2.05261 R7 2.05518 -0.00001 0.00002 -0.00004 -0.00002 2.05516 R8 2.89078 -0.00003 -0.00008 -0.00012 -0.00020 2.89058 R9 2.07291 0.00000 0.00008 -0.00001 0.00006 2.07298 R10 2.09366 0.00000 -0.00005 0.00003 -0.00002 2.09364 R11 2.06840 0.00000 0.00000 0.00000 0.00001 2.06841 R12 2.06772 -0.00001 0.00001 -0.00003 -0.00002 2.06770 R13 2.06490 0.00000 -0.00001 0.00001 0.00000 2.06490 R14 2.06330 -0.00001 0.00001 -0.00002 -0.00001 2.06329 R15 2.08453 -0.00002 0.00000 -0.00005 -0.00005 2.08448 R16 2.06531 0.00001 -0.00001 0.00003 0.00002 2.06533 A1 2.12359 -0.00002 0.00008 -0.00008 0.00000 2.12359 A2 2.07334 0.00002 0.00003 0.00002 0.00004 2.07338 A3 1.92616 -0.00001 -0.00038 -0.00024 -0.00063 1.92553 A4 1.88690 0.00002 0.00026 0.00007 0.00033 1.88723 A5 2.07105 0.00000 -0.00004 0.00011 0.00007 2.07112 A6 2.06678 0.00001 -0.00009 0.00002 -0.00007 2.06671 A7 2.05830 -0.00002 -0.00005 -0.00012 -0.00017 2.05813 A8 1.88579 0.00000 0.00002 0.00005 0.00007 1.88585 A9 1.88921 0.00000 -0.00002 0.00004 0.00003 1.88924 A10 2.01383 0.00000 0.00002 -0.00003 -0.00001 2.01382 A11 2.08136 0.00007 -0.00004 0.00032 0.00028 2.08164 A12 1.89085 -0.00001 -0.00015 -0.00004 -0.00019 1.89066 A13 1.78820 -0.00002 0.00013 0.00015 0.00028 1.78848 A14 1.94796 -0.00003 0.00013 -0.00031 -0.00018 1.94777 A15 1.91648 -0.00001 0.00024 0.00002 0.00026 1.91674 A16 1.81466 0.00000 -0.00035 -0.00016 -0.00051 1.81414 A17 1.96391 0.00002 0.00002 0.00001 0.00002 1.96394 A18 1.94350 0.00000 0.00011 -0.00004 0.00007 1.94357 A19 1.90173 -0.00001 -0.00003 0.00006 0.00003 1.90177 A20 1.90254 -0.00002 -0.00003 -0.00011 -0.00014 1.90240 A21 1.86975 -0.00001 -0.00003 -0.00008 -0.00011 1.86963 A22 1.87908 0.00001 -0.00004 0.00016 0.00012 1.87920 A23 1.97478 0.00001 -0.00005 0.00010 0.00005 1.97483 A24 1.85556 -0.00001 -0.00010 0.00000 -0.00010 1.85546 A25 1.95699 0.00002 0.00005 0.00019 0.00024 1.95723 A26 1.87781 0.00001 0.00005 -0.00006 -0.00001 1.87780 A27 1.92486 -0.00003 -0.00004 -0.00015 -0.00019 1.92468 A28 1.86753 -0.00001 0.00010 -0.00010 0.00000 1.86753 D1 0.18033 0.00001 0.00072 0.00048 0.00121 0.18154 D2 2.74578 0.00000 0.00052 0.00023 0.00075 2.74653 D3 -2.77221 0.00001 0.00036 0.00015 0.00051 -2.77169 D4 -0.20676 -0.00001 0.00016 -0.00010 0.00006 -0.20670 D5 0.26875 -0.00001 -0.00274 -0.00109 -0.00383 0.26492 D6 2.52155 -0.00001 -0.00274 -0.00130 -0.00404 2.51751 D7 -1.85060 -0.00002 -0.00313 -0.00143 -0.00456 -1.85516 D8 -0.87120 0.00001 -0.00240 -0.00080 -0.00321 -0.87441 D9 1.38159 0.00001 -0.00241 -0.00100 -0.00342 1.37818 D10 -2.99055 0.00000 -0.00279 -0.00114 -0.00393 -2.99449 D11 -3.06166 0.00000 -0.00237 -0.00077 -0.00314 -3.06480 D12 -0.80886 0.00000 -0.00238 -0.00097 -0.00335 -0.81221 D13 1.10218 -0.00001 -0.00276 -0.00110 -0.00386 1.09831 D14 -0.41177 0.00000 -0.00183 0.00023 -0.00159 -0.41336 D15 1.64560 0.00001 -0.00186 0.00022 -0.00164 1.64395 D16 -2.60236 0.00000 -0.00177 0.00020 -0.00158 -2.60394 D17 0.70385 -0.00001 -0.00185 0.00011 -0.00174 0.70211 D18 2.76121 0.00001 -0.00188 0.00010 -0.00179 2.75942 D19 -1.48675 0.00000 -0.00180 0.00008 -0.00172 -1.48847 D20 2.91313 -0.00001 -0.00219 -0.00007 -0.00226 2.91087 D21 -1.31269 0.00001 -0.00222 -0.00009 -0.00231 -1.31500 D22 0.72253 0.00000 -0.00214 -0.00011 -0.00224 0.72029 D23 -1.07499 0.00000 -0.00086 -0.00009 -0.00095 -1.07594 D24 1.06709 -0.00001 -0.00081 -0.00025 -0.00106 1.06603 D25 3.13718 0.00000 -0.00081 -0.00003 -0.00084 3.13634 D26 2.98166 -0.00001 -0.00073 -0.00002 -0.00074 2.98092 D27 -1.15944 -0.00002 -0.00068 -0.00017 -0.00085 -1.16029 D28 0.91065 -0.00001 -0.00068 0.00004 -0.00064 0.91001 D29 0.97886 0.00001 -0.00051 0.00035 -0.00016 0.97870 D30 3.12094 0.00001 -0.00047 0.00019 -0.00027 3.12067 D31 -1.09215 0.00002 -0.00046 0.00041 -0.00006 -1.09221 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008068 0.001800 NO RMS Displacement 0.002357 0.001200 NO Predicted change in Energy=-9.759970D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186353 -0.013682 0.133768 2 6 0 0.256677 0.004144 1.532580 3 35 0 2.040794 -0.369955 0.690829 4 1 0 0.319233 0.961020 2.042771 5 1 0 -0.007531 -0.843006 2.161294 6 6 0 -0.327819 1.243314 -0.660012 7 6 0 0.314957 2.531134 -0.142200 8 1 0 -0.090699 2.842542 0.825539 9 1 0 1.400913 2.428068 -0.056725 10 1 0 0.113129 3.338393 -0.850425 11 1 0 -0.032569 1.032582 -1.695274 12 1 0 -1.427209 1.368406 -0.716150 13 6 0 -0.731864 -1.281144 -0.430643 14 1 0 -0.386275 -2.170866 0.099537 15 1 0 -1.827190 -1.226880 -0.312095 16 1 0 -0.530542 -1.375797 -1.500687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467402 0.000000 3 Br 2.323237 2.007877 0.000000 4 H 2.202261 1.086196 2.561839 0.000000 5 H 2.197866 1.087543 2.565478 1.837208 0.000000 6 C 1.493366 2.585467 3.168239 2.793458 3.523505 7 C 2.608364 3.032155 3.476891 2.690609 4.098159 8 H 2.940359 2.945688 3.857661 2.278118 3.921023 9 H 2.918535 3.116180 2.966010 2.780314 4.195622 10 H 3.506385 4.100797 4.454571 3.750329 5.154523 11 H 2.112750 3.400057 3.458241 3.755245 4.288540 12 H 2.042609 3.123054 4.126564 3.290542 3.896859 13 C 1.490839 2.546257 3.126595 3.499984 2.726676 14 H 2.166698 2.682847 3.079540 3.752680 2.481431 15 H 2.088777 3.043148 4.086744 3.865157 3.094539 16 H 2.155288 3.424129 3.525086 4.328849 3.737313 6 7 8 9 10 6 C 0.000000 7 C 1.529631 0.000000 8 H 2.195590 1.094555 0.000000 9 H 2.180851 1.094180 1.781877 0.000000 10 H 2.149429 1.092695 1.759622 1.765514 0.000000 11 H 1.096972 2.185972 3.103842 2.585942 2.460033 12 H 1.107907 2.171750 2.517169 3.091278 2.504301 13 C 2.566857 3.963900 4.358196 4.294974 4.714907 14 H 3.498137 4.760144 5.074318 4.936462 5.612821 15 H 2.910502 4.329011 4.568349 4.883084 4.989625 16 H 2.758184 4.221904 4.837270 4.503880 4.802160 11 12 13 14 15 11 H 0.000000 12 H 1.736803 0.000000 13 C 2.727935 2.754112 0.000000 14 H 3.688974 3.778271 1.091846 0.000000 15 H 3.199847 2.656832 1.103058 1.771097 0.000000 16 H 2.467009 2.991682 1.092924 1.792670 1.765282 16 16 H 0.000000 Stoichiometry C5H10Br(1+) Framework group C1[X(C5H10Br)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780066 0.728612 0.179892 2 6 0 -0.046798 0.265961 1.300391 3 35 0 -1.258619 -0.322859 -0.188350 4 1 0 0.270095 -0.618141 1.846068 5 1 0 -0.570703 1.014792 1.889904 6 6 0 1.896818 -0.099753 -0.364917 7 6 0 1.976470 -1.582405 0.002740 8 1 0 2.097374 -1.741659 1.078877 9 1 0 1.091255 -2.126225 -0.340601 10 1 0 2.847637 -2.023534 -0.487623 11 1 0 1.939303 0.049861 -1.450807 12 1 0 2.793760 0.429668 0.012796 13 6 0 0.658022 2.146180 -0.265313 14 1 0 -0.300435 2.597865 -0.001745 15 1 0 1.447245 2.706179 0.264089 16 1 0 0.848685 2.259699 -1.335474 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9555349 1.7326578 1.3086408 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 263 primitive gaussians, 125 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 434.2557973569 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 7.37D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/352197/Gau-23764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 -0.000085 -0.000122 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=32149223. 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) = -2767.97104124 A.U. after 8 cycles NFock= 8 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 0.000015094 -0.000035962 -0.000006021 2 6 0.000018395 0.000008515 -0.000012043 3 35 -0.000015212 0.000009893 0.000008600 4 1 -0.000008583 0.000008957 0.000003631 5 1 -0.000004443 0.000006582 0.000008708 6 6 -0.000027264 0.000006520 0.000028576 7 6 0.000004492 -0.000010953 -0.000011886 8 1 0.000003564 0.000000505 0.000002796 9 1 0.000006278 0.000002473 -0.000003692 10 1 0.000002453 -0.000006713 -0.000007123 11 1 0.000000799 -0.000009530 -0.000011576 12 1 0.000008765 -0.000003316 -0.000015746 13 6 -0.000018456 0.000016922 0.000015974 14 1 0.000007432 0.000001114 0.000005497 15 1 0.000001844 0.000006353 -0.000006079 16 1 0.000004843 -0.000001360 0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035962 RMS 0.000011659 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 0.000025995 RMS 0.000007040 Search for a local minimum. Step number 14 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -1.94D-07 DEPred=-9.76D-08 R= 1.99D+00 Trust test= 1.99D+00 RLast= 1.29D-02 DXMaxT set to 1.91D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00102 0.00232 0.00350 0.01908 0.02867 Eigenvalues --- 0.02913 0.04476 0.05018 0.05103 0.05299 Eigenvalues --- 0.05736 0.05935 0.08200 0.09702 0.12110 Eigenvalues --- 0.13108 0.14745 0.15764 0.15916 0.15966 Eigenvalues --- 0.16008 0.16093 0.16214 0.16568 0.16754 Eigenvalues --- 0.22992 0.23974 0.24732 0.29308 0.30016 Eigenvalues --- 0.31152 0.32028 0.32107 0.32134 0.32187 Eigenvalues --- 0.32228 0.32239 0.32284 0.32321 0.32849 Eigenvalues --- 0.36553 0.39131 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-9.37462766D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84816 0.18432 -0.03749 -0.02259 0.02761 Iteration 1 RMS(Cart)= 0.00132969 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77299 0.00000 0.00006 -0.00004 0.00002 2.77301 R2 4.39028 -0.00001 -0.00002 -0.00020 -0.00023 4.39005 R3 2.82205 -0.00001 -0.00006 0.00004 -0.00002 2.82203 R4 2.81728 -0.00002 -0.00001 -0.00002 -0.00003 2.81725 R5 3.79434 -0.00001 -0.00001 -0.00009 -0.00011 3.79423 R6 2.05261 0.00001 -0.00001 0.00002 0.00001 2.05262 R7 2.05516 0.00000 0.00000 0.00000 0.00000 2.05516 R8 2.89058 -0.00001 0.00004 -0.00003 0.00001 2.89059 R9 2.07298 0.00001 -0.00002 0.00002 0.00000 2.07298 R10 2.09364 -0.00001 0.00002 -0.00002 0.00000 2.09364 R11 2.06841 0.00001 0.00000 0.00002 0.00001 2.06842 R12 2.06770 0.00000 -0.00001 0.00001 0.00000 2.06770 R13 2.06490 0.00000 0.00000 -0.00001 -0.00001 2.06488 R14 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R15 2.08448 0.00000 -0.00001 -0.00002 -0.00003 2.08445 R16 2.06533 0.00000 0.00001 0.00001 0.00003 2.06535 A1 2.12359 -0.00001 0.00000 -0.00009 -0.00009 2.12350 A2 2.07338 0.00003 -0.00002 0.00012 0.00010 2.07348 A3 1.92553 0.00000 0.00024 -0.00006 0.00018 1.92571 A4 1.88723 0.00001 -0.00014 0.00013 -0.00001 1.88722 A5 2.07112 -0.00001 -0.00001 -0.00004 -0.00005 2.07107 A6 2.06671 0.00000 0.00005 -0.00003 0.00001 2.06673 A7 2.05813 0.00000 -0.00004 0.00004 0.00000 2.05813 A8 1.88585 0.00000 0.00001 0.00007 0.00008 1.88594 A9 1.88924 0.00000 0.00001 0.00002 0.00003 1.88928 A10 2.01382 0.00000 -0.00001 -0.00003 -0.00004 2.01377 A11 2.08164 -0.00002 0.00005 0.00000 0.00005 2.08169 A12 1.89066 0.00000 0.00011 -0.00007 0.00004 1.89070 A13 1.78848 0.00001 -0.00016 0.00013 -0.00003 1.78845 A14 1.94777 0.00000 -0.00001 -0.00008 -0.00010 1.94768 A15 1.91674 0.00001 -0.00010 0.00012 0.00002 1.91675 A16 1.81414 -0.00001 0.00013 -0.00009 0.00003 1.81418 A17 1.96394 0.00000 0.00008 0.00000 0.00008 1.96402 A18 1.94357 0.00000 -0.00005 0.00004 -0.00002 1.94355 A19 1.90177 0.00000 -0.00006 0.00001 -0.00005 1.90172 A20 1.90240 0.00000 -0.00002 -0.00005 -0.00007 1.90233 A21 1.86963 0.00000 0.00001 0.00000 0.00001 1.86964 A22 1.87920 0.00000 0.00004 0.00000 0.00005 1.87925 A23 1.97483 0.00000 0.00000 0.00001 0.00001 1.97484 A24 1.85546 0.00000 0.00009 -0.00001 0.00008 1.85554 A25 1.95723 -0.00001 -0.00008 -0.00003 -0.00011 1.95712 A26 1.87780 0.00001 0.00009 0.00008 0.00018 1.87797 A27 1.92468 0.00000 0.00000 -0.00005 -0.00005 1.92462 A28 1.86753 0.00000 -0.00010 0.00001 -0.00009 1.86744 D1 0.18154 0.00000 -0.00030 0.00007 -0.00023 0.18131 D2 2.74653 0.00000 -0.00031 0.00001 -0.00030 2.74624 D3 -2.77169 0.00001 -0.00016 0.00017 0.00001 -2.77169 D4 -0.20670 0.00000 -0.00017 0.00011 -0.00006 -0.20676 D5 0.26492 0.00000 0.00161 0.00031 0.00192 0.26684 D6 2.51751 0.00000 0.00174 0.00012 0.00186 2.51937 D7 -1.85516 0.00000 0.00185 0.00005 0.00190 -1.85326 D8 -0.87441 0.00001 0.00149 0.00032 0.00181 -0.87260 D9 1.37818 0.00001 0.00162 0.00013 0.00175 1.37993 D10 -2.99449 0.00000 0.00173 0.00006 0.00179 -2.99270 D11 -3.06480 0.00001 0.00147 0.00023 0.00170 -3.06309 D12 -0.81221 0.00000 0.00160 0.00004 0.00164 -0.81057 D13 1.09831 0.00000 0.00171 -0.00003 0.00168 1.09999 D14 -0.41336 -0.00001 0.00139 -0.00031 0.00107 -0.41229 D15 1.64395 0.00000 0.00156 -0.00021 0.00134 1.64530 D16 -2.60394 0.00000 0.00146 -0.00023 0.00123 -2.60271 D17 0.70211 0.00000 0.00132 -0.00021 0.00111 0.70322 D18 2.75942 0.00001 0.00149 -0.00012 0.00138 2.76080 D19 -1.48847 0.00000 0.00139 -0.00013 0.00126 -1.48721 D20 2.91087 0.00000 0.00152 -0.00021 0.00131 2.91217 D21 -1.31500 0.00000 0.00169 -0.00012 0.00158 -1.31343 D22 0.72029 0.00000 0.00159 -0.00013 0.00146 0.72175 D23 -1.07594 0.00000 0.00074 0.00015 0.00089 -1.07506 D24 1.06603 0.00000 0.00073 0.00010 0.00084 1.06687 D25 3.13634 0.00000 0.00072 0.00014 0.00086 3.13720 D26 2.98092 0.00000 0.00055 0.00034 0.00089 2.98181 D27 -1.16029 0.00000 0.00055 0.00029 0.00084 -1.15945 D28 0.91001 0.00000 0.00053 0.00033 0.00086 0.91087 D29 0.97870 0.00000 0.00047 0.00043 0.00089 0.97959 D30 3.12067 0.00000 0.00046 0.00038 0.00085 3.12151 D31 -1.09221 0.00000 0.00045 0.00042 0.00086 -1.09135 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004992 0.001800 NO RMS Displacement 0.001330 0.001200 NO Predicted change in Energy=-3.687233D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186493 -0.013698 0.133913 2 6 0 0.256073 0.004186 1.532883 3 35 0 2.040488 -0.369241 0.691598 4 1 0 0.318086 0.961043 2.043189 5 1 0 -0.008058 -0.843092 2.161459 6 6 0 -0.328435 1.243395 -0.659608 7 6 0 0.315540 2.530948 -0.142605 8 1 0 -0.088058 2.842093 0.826088 9 1 0 1.401650 2.427698 -0.059349 10 1 0 0.112355 3.338460 -0.850144 11 1 0 -0.034551 1.032646 -1.695256 12 1 0 -1.427848 1.368923 -0.714332 13 6 0 -0.731337 -1.281245 -0.430909 14 1 0 -0.386466 -2.170872 0.099897 15 1 0 -1.826825 -1.226864 -0.314059 16 1 0 -0.528469 -1.376109 -1.500655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467413 0.000000 3 Br 2.323116 2.007821 0.000000 4 H 2.202284 1.086200 2.561859 0.000000 5 H 2.197879 1.087545 2.565456 1.837188 0.000000 6 C 1.493354 2.585402 3.168304 2.793354 3.523420 7 C 2.608395 3.032379 3.475980 2.691153 4.098484 8 H 2.940126 2.944775 3.855056 2.276980 3.920485 9 H 2.918898 3.117845 2.965620 2.783138 4.197300 10 H 3.506372 4.100836 4.454404 3.750442 5.154574 11 H 2.112767 3.400452 3.459501 3.755723 4.288747 12 H 2.042578 3.122190 4.126404 3.289160 3.896022 13 C 1.490823 2.546329 3.126466 3.500043 2.726807 14 H 2.166690 2.682757 3.079950 3.752555 2.481175 15 H 2.088813 3.043870 4.086927 3.865772 3.095703 16 H 2.155209 3.423898 3.524103 4.328714 3.737113 6 7 8 9 10 6 C 0.000000 7 C 1.529637 0.000000 8 H 2.195657 1.094563 0.000000 9 H 2.180844 1.094179 1.781839 0.000000 10 H 2.149395 1.092690 1.759630 1.765539 0.000000 11 H 1.096973 2.185909 3.103890 2.585544 2.460198 12 H 1.107908 2.171768 2.517570 3.091289 2.503946 13 C 2.566796 3.963822 4.358413 4.294642 4.714791 14 H 3.498204 4.760119 5.074073 4.936554 5.612855 15 H 2.909769 4.329004 4.569426 4.883006 4.988987 16 H 2.758474 4.221582 4.837450 4.502408 4.802186 11 12 13 14 15 11 H 0.000000 12 H 1.736828 0.000000 13 C 2.727303 2.754787 0.000000 14 H 3.689031 3.778571 1.091845 0.000000 15 H 3.197709 2.656598 1.103044 1.771198 0.000000 16 H 2.466562 2.993725 1.092938 1.792646 1.765223 16 16 H 0.000000 Stoichiometry C5H10Br(1+) Framework group C1[X(C5H10Br)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780132 0.728618 0.179984 2 6 0 -0.046991 0.266381 1.300478 3 35 0 -1.258471 -0.322710 -0.188358 4 1 0 0.269739 -0.617554 1.846529 5 1 0 -0.570932 1.015440 1.889672 6 6 0 1.897106 -0.099948 -0.364033 7 6 0 1.975374 -1.582997 0.002339 8 1 0 2.093818 -1.743444 1.078580 9 1 0 1.090693 -2.126115 -0.343479 10 1 0 2.847456 -2.023933 -0.486557 11 1 0 1.941176 0.050558 -1.449738 12 1 0 2.793841 0.428599 0.015396 13 6 0 0.658359 2.146004 -0.265820 14 1 0 -0.299689 2.598248 -0.001723 15 1 0 1.448389 2.705933 0.262419 16 1 0 0.848094 2.258774 -1.336239 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9553393 1.7330766 1.3088280 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 263 primitive gaussians, 125 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 434.2713206382 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 7.37D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/352197/Gau-23764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000034 0.000061 0.000112 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=32149223. 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) = -2767.97104120 A.U. after 7 cycles NFock= 7 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 0.000001652 -0.000014654 0.000012199 2 6 0.000000888 0.000004751 -0.000009070 3 35 -0.000003786 0.000002538 0.000002791 4 1 -0.000003500 0.000004588 0.000000145 5 1 -0.000003021 0.000005516 0.000006004 6 6 0.000005844 0.000004042 -0.000000622 7 6 -0.000003207 -0.000002856 -0.000002199 8 1 0.000000083 0.000003589 -0.000004023 9 1 -0.000000629 -0.000000495 -0.000004891 10 1 0.000003213 -0.000001970 -0.000007369 11 1 0.000000376 -0.000005426 -0.000005696 12 1 0.000004500 -0.000002504 -0.000003345 13 6 -0.000002279 0.000003954 0.000004482 14 1 -0.000000055 0.000000637 0.000006379 15 1 -0.000000849 0.000001664 0.000001195 16 1 0.000000770 -0.000003374 0.000004021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014654 RMS 0.000004611 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 0.000006745 RMS 0.000001956 Search for a local minimum. Step number 15 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= 4.14D-08 DEPred=-3.69D-08 R=-1.12D+00 Trust test=-1.12D+00 RLast= 7.16D-03 DXMaxT set to 9.55D-01 ITU= -1 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00109 0.00248 0.00356 0.01916 0.02842 Eigenvalues --- 0.03048 0.04212 0.04989 0.05099 0.05309 Eigenvalues --- 0.05752 0.05892 0.08181 0.09739 0.12031 Eigenvalues --- 0.13198 0.14601 0.15751 0.15912 0.15978 Eigenvalues --- 0.16017 0.16100 0.16264 0.16608 0.16828 Eigenvalues --- 0.22645 0.23651 0.25315 0.29234 0.30042 Eigenvalues --- 0.31207 0.32004 0.32097 0.32155 0.32205 Eigenvalues --- 0.32234 0.32243 0.32276 0.32285 0.32806 Eigenvalues --- 0.36988 0.39643 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.99641549D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.01720 0.03047 -0.04562 -0.00432 0.00227 Iteration 1 RMS(Cart)= 0.00010284 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77301 -0.00001 0.00000 -0.00002 -0.00002 2.77299 R2 4.39005 0.00000 0.00003 -0.00002 0.00001 4.39006 R3 2.82203 0.00000 0.00000 0.00001 0.00001 2.82204 R4 2.81725 -0.00001 0.00000 -0.00002 -0.00002 2.81722 R5 3.79423 0.00000 -0.00002 0.00001 -0.00002 3.79421 R6 2.05262 0.00000 0.00000 0.00000 0.00000 2.05262 R7 2.05516 0.00000 0.00000 0.00001 0.00001 2.05517 R8 2.89059 0.00000 -0.00001 0.00000 -0.00001 2.89058 R9 2.07298 0.00000 0.00000 0.00001 0.00002 2.07300 R10 2.09364 0.00000 0.00000 -0.00001 -0.00001 2.09363 R11 2.06842 0.00000 0.00000 0.00001 0.00001 2.06843 R12 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 R13 2.06488 0.00000 0.00000 0.00000 0.00000 2.06489 R14 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R15 2.08445 0.00000 0.00000 0.00000 0.00000 2.08445 R16 2.06535 0.00000 0.00000 0.00000 0.00000 2.06536 A1 2.12350 0.00000 -0.00001 -0.00001 -0.00001 2.12349 A2 2.07348 0.00001 0.00001 0.00002 0.00003 2.07351 A3 1.92571 0.00000 -0.00002 -0.00001 -0.00003 1.92568 A4 1.88722 0.00000 0.00001 0.00003 0.00004 1.88726 A5 2.07107 0.00000 0.00001 -0.00002 -0.00002 2.07105 A6 2.06673 0.00000 -0.00001 -0.00001 -0.00001 2.06671 A7 2.05813 0.00000 -0.00001 0.00002 0.00001 2.05814 A8 1.88594 0.00000 0.00001 0.00002 0.00002 1.88596 A9 1.88928 0.00000 0.00000 0.00001 0.00001 1.88929 A10 2.01377 0.00000 0.00000 -0.00002 -0.00002 2.01375 A11 2.08169 0.00000 0.00001 0.00000 0.00002 2.08170 A12 1.89070 0.00000 0.00000 0.00001 0.00001 1.89071 A13 1.78845 0.00000 0.00001 -0.00002 -0.00001 1.78844 A14 1.94768 0.00000 -0.00001 0.00003 0.00002 1.94770 A15 1.91675 0.00000 0.00001 -0.00001 0.00000 1.91675 A16 1.81418 0.00000 -0.00003 -0.00001 -0.00004 1.81414 A17 1.96402 0.00000 0.00000 0.00002 0.00002 1.96404 A18 1.94355 0.00000 0.00000 -0.00001 -0.00001 1.94355 A19 1.90172 0.00000 0.00000 0.00000 0.00000 1.90171 A20 1.90233 0.00000 -0.00001 0.00001 0.00000 1.90233 A21 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A22 1.87925 0.00000 0.00001 -0.00002 -0.00001 1.87923 A23 1.97484 0.00000 0.00000 -0.00001 0.00000 1.97484 A24 1.85554 0.00000 0.00000 -0.00001 -0.00001 1.85553 A25 1.95712 0.00000 0.00001 -0.00001 0.00000 1.95712 A26 1.87797 0.00000 0.00001 0.00002 0.00003 1.87800 A27 1.92462 0.00000 -0.00001 0.00001 0.00000 1.92462 A28 1.86744 0.00000 -0.00001 0.00000 -0.00001 1.86743 D1 0.18131 0.00000 0.00005 0.00002 0.00007 0.18138 D2 2.74624 0.00000 0.00002 0.00000 0.00002 2.74625 D3 -2.77169 0.00000 0.00002 0.00004 0.00007 -2.77162 D4 -0.20676 0.00000 -0.00001 0.00002 0.00001 -0.20675 D5 0.26684 0.00000 -0.00013 -0.00007 -0.00020 0.26664 D6 2.51937 0.00000 -0.00013 -0.00002 -0.00015 2.51922 D7 -1.85326 0.00000 -0.00016 -0.00004 -0.00020 -1.85345 D8 -0.87260 0.00000 -0.00010 -0.00007 -0.00017 -0.87277 D9 1.37993 0.00000 -0.00010 -0.00002 -0.00012 1.37980 D10 -2.99270 0.00000 -0.00013 -0.00004 -0.00017 -2.99287 D11 -3.06309 0.00000 -0.00010 -0.00009 -0.00019 -3.06328 D12 -0.81057 0.00000 -0.00011 -0.00003 -0.00014 -0.81071 D13 1.09999 0.00000 -0.00013 -0.00005 -0.00019 1.09981 D14 -0.41229 0.00000 -0.00002 0.00004 0.00003 -0.41226 D15 1.64530 0.00000 0.00000 0.00005 0.00005 1.64535 D16 -2.60271 0.00000 -0.00001 0.00004 0.00004 -2.60267 D17 0.70322 0.00000 -0.00003 0.00007 0.00004 0.70326 D18 2.76080 0.00000 -0.00001 0.00008 0.00007 2.76087 D19 -1.48721 0.00000 -0.00002 0.00007 0.00005 -1.48716 D20 2.91217 0.00000 -0.00004 0.00006 0.00002 2.91220 D21 -1.31343 0.00000 -0.00002 0.00007 0.00005 -1.31338 D22 0.72175 0.00000 -0.00003 0.00006 0.00003 0.72178 D23 -1.07506 0.00000 -0.00004 0.00004 0.00000 -1.07505 D24 1.06687 0.00000 -0.00005 0.00007 0.00002 1.06689 D25 3.13720 0.00000 -0.00004 0.00003 -0.00001 3.13719 D26 2.98181 0.00000 -0.00004 0.00000 -0.00004 2.98177 D27 -1.15945 0.00000 -0.00005 0.00002 -0.00003 -1.15948 D28 0.91087 0.00000 -0.00004 -0.00002 -0.00005 0.91082 D29 0.97959 0.00000 -0.00001 0.00001 0.00000 0.97958 D30 3.12151 0.00000 -0.00002 0.00003 0.00001 3.12152 D31 -1.09135 0.00000 0.00000 -0.00001 -0.00001 -1.09136 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000348 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-1.401767D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4674 -DE/DX = 0.0 ! ! R2 R(1,3) 2.3231 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4934 -DE/DX = 0.0 ! ! R4 R(1,13) 1.4908 -DE/DX = 0.0 ! ! R5 R(2,3) 2.0078 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0862 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0875 -DE/DX = 0.0 ! ! R8 R(6,7) 1.5296 -DE/DX = 0.0 ! ! R9 R(6,11) 1.097 -DE/DX = 0.0 ! ! R10 R(6,12) 1.1079 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0946 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0942 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0927 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0918 -DE/DX = 0.0 ! ! R15 R(13,15) 1.103 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.6676 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.8017 -DE/DX = 0.0 ! ! A3 A(3,1,6) 110.335 -DE/DX = 0.0 ! ! A4 A(3,1,13) 108.1296 -DE/DX = 0.0 ! ! A5 A(6,1,13) 118.6635 -DE/DX = 0.0 ! ! A6 A(1,2,4) 118.4147 -DE/DX = 0.0 ! ! A7 A(1,2,5) 117.9224 -DE/DX = 0.0 ! ! A8 A(3,2,4) 108.0563 -DE/DX = 0.0 ! ! A9 A(3,2,5) 108.2475 -DE/DX = 0.0 ! ! A10 A(4,2,5) 115.3806 -DE/DX = 0.0 ! ! A11 A(1,6,7) 119.2719 -DE/DX = 0.0 ! ! A12 A(1,6,11) 108.3291 -DE/DX = 0.0 ! ! A13 A(1,6,12) 102.4709 -DE/DX = 0.0 ! ! A14 A(7,6,11) 111.5936 -DE/DX = 0.0 ! ! A15 A(7,6,12) 109.8217 -DE/DX = 0.0 ! ! A16 A(11,6,12) 103.9447 -DE/DX = 0.0 ! ! A17 A(6,7,8) 112.5298 -DE/DX = 0.0 ! ! A18 A(6,7,9) 111.3573 -DE/DX = 0.0 ! ! A19 A(6,7,10) 108.9604 -DE/DX = 0.0 ! ! A20 A(8,7,9) 108.9955 -DE/DX = 0.0 ! ! A21 A(8,7,10) 107.1227 -DE/DX = 0.0 ! ! A22 A(9,7,10) 107.673 -DE/DX = 0.0 ! ! A23 A(1,13,14) 113.15 -DE/DX = 0.0 ! ! A24 A(1,13,15) 106.3145 -DE/DX = 0.0 ! ! A25 A(1,13,16) 112.1349 -DE/DX = 0.0 ! ! A26 A(14,13,15) 107.5998 -DE/DX = 0.0 ! ! A27 A(14,13,16) 110.2726 -DE/DX = 0.0 ! ! A28 A(15,13,16) 106.9964 -DE/DX = 0.0 ! ! D1 D(6,1,2,4) 10.3884 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 157.3477 -DE/DX = 0.0 ! ! D3 D(13,1,2,4) -158.8059 -DE/DX = 0.0 ! ! D4 D(13,1,2,5) -11.8466 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 15.2889 -DE/DX = 0.0 ! ! D6 D(2,1,6,11) 144.349 -DE/DX = 0.0 ! ! D7 D(2,1,6,12) -106.1839 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -49.9962 -DE/DX = 0.0 ! ! D9 D(3,1,6,11) 79.0639 -DE/DX = 0.0 ! ! D10 D(3,1,6,12) -171.4689 -DE/DX = 0.0 ! ! D11 D(13,1,6,7) -175.5023 -DE/DX = 0.0 ! ! D12 D(13,1,6,11) -46.4422 -DE/DX = 0.0 ! ! D13 D(13,1,6,12) 63.0249 -DE/DX = 0.0 ! ! D14 D(2,1,13,14) -23.6222 -DE/DX = 0.0 ! ! D15 D(2,1,13,15) 94.2687 -DE/DX = 0.0 ! ! D16 D(2,1,13,16) -149.1244 -DE/DX = 0.0 ! ! D17 D(3,1,13,14) 40.2914 -DE/DX = 0.0 ! ! D18 D(3,1,13,15) 158.1824 -DE/DX = 0.0 ! ! D19 D(3,1,13,16) -85.2107 -DE/DX = 0.0 ! ! D20 D(6,1,13,14) 166.8553 -DE/DX = 0.0 ! ! D21 D(6,1,13,15) -75.2538 -DE/DX = 0.0 ! ! D22 D(6,1,13,16) 41.3531 -DE/DX = 0.0 ! ! D23 D(1,6,7,8) -61.5961 -DE/DX = 0.0 ! ! D24 D(1,6,7,9) 61.1272 -DE/DX = 0.0 ! ! D25 D(1,6,7,10) 179.7481 -DE/DX = 0.0 ! ! D26 D(11,6,7,8) 170.8449 -DE/DX = 0.0 ! ! D27 D(11,6,7,9) -66.4317 -DE/DX = 0.0 ! ! D28 D(11,6,7,10) 52.1892 -DE/DX = 0.0 ! ! D29 D(12,6,7,8) 56.1262 -DE/DX = 0.0 ! ! D30 D(12,6,7,9) 178.8496 -DE/DX = 0.0 ! ! D31 D(12,6,7,10) -62.5295 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186493 -0.013698 0.133913 2 6 0 0.256073 0.004186 1.532883 3 35 0 2.040488 -0.369241 0.691598 4 1 0 0.318086 0.961043 2.043189 5 1 0 -0.008058 -0.843092 2.161459 6 6 0 -0.328435 1.243395 -0.659608 7 6 0 0.315540 2.530948 -0.142605 8 1 0 -0.088058 2.842093 0.826088 9 1 0 1.401650 2.427698 -0.059349 10 1 0 0.112355 3.338460 -0.850144 11 1 0 -0.034551 1.032646 -1.695256 12 1 0 -1.427848 1.368923 -0.714332 13 6 0 -0.731337 -1.281245 -0.430909 14 1 0 -0.386466 -2.170872 0.099897 15 1 0 -1.826825 -1.226864 -0.314059 16 1 0 -0.528469 -1.376109 -1.500655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467413 0.000000 3 Br 2.323116 2.007821 0.000000 4 H 2.202284 1.086200 2.561859 0.000000 5 H 2.197879 1.087545 2.565456 1.837188 0.000000 6 C 1.493354 2.585402 3.168304 2.793354 3.523420 7 C 2.608395 3.032379 3.475980 2.691153 4.098484 8 H 2.940126 2.944775 3.855056 2.276980 3.920485 9 H 2.918898 3.117845 2.965620 2.783138 4.197300 10 H 3.506372 4.100836 4.454404 3.750442 5.154574 11 H 2.112767 3.400452 3.459501 3.755723 4.288747 12 H 2.042578 3.122190 4.126404 3.289160 3.896022 13 C 1.490823 2.546329 3.126466 3.500043 2.726807 14 H 2.166690 2.682757 3.079950 3.752555 2.481175 15 H 2.088813 3.043870 4.086927 3.865772 3.095703 16 H 2.155209 3.423898 3.524103 4.328714 3.737113 6 7 8 9 10 6 C 0.000000 7 C 1.529637 0.000000 8 H 2.195657 1.094563 0.000000 9 H 2.180844 1.094179 1.781839 0.000000 10 H 2.149395 1.092690 1.759630 1.765539 0.000000 11 H 1.096973 2.185909 3.103890 2.585544 2.460198 12 H 1.107908 2.171768 2.517570 3.091289 2.503946 13 C 2.566796 3.963822 4.358413 4.294642 4.714791 14 H 3.498204 4.760119 5.074073 4.936554 5.612855 15 H 2.909769 4.329004 4.569426 4.883006 4.988987 16 H 2.758474 4.221582 4.837450 4.502408 4.802186 11 12 13 14 15 11 H 0.000000 12 H 1.736828 0.000000 13 C 2.727303 2.754787 0.000000 14 H 3.689031 3.778571 1.091845 0.000000 15 H 3.197709 2.656598 1.103044 1.771198 0.000000 16 H 2.466562 2.993725 1.092938 1.792646 1.765223 16 16 H 0.000000 Stoichiometry C5H10Br(1+) Framework group C1[X(C5H10Br)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780132 0.728618 0.179984 2 6 0 -0.046991 0.266381 1.300478 3 35 0 -1.258471 -0.322710 -0.188358 4 1 0 0.269739 -0.617554 1.846529 5 1 0 -0.570932 1.015440 1.889672 6 6 0 1.897106 -0.099948 -0.364033 7 6 0 1.975374 -1.582997 0.002339 8 1 0 2.093818 -1.743444 1.078580 9 1 0 1.090693 -2.126115 -0.343479 10 1 0 2.847456 -2.023933 -0.486557 11 1 0 1.941176 0.050558 -1.449738 12 1 0 2.793841 0.428599 0.015396 13 6 0 0.658359 2.146004 -0.265820 14 1 0 -0.299689 2.598248 -0.001723 15 1 0 1.448389 2.705933 0.262419 16 1 0 0.848094 2.258774 -1.336239 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9553393 1.7330766 1.3088280 ********************************************************************** 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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.13437 -62.09604 -56.61649 -56.61282 -56.61170 Alpha occ. eigenvalues -- -10.49589 -10.45940 -10.39010 -10.38359 -10.34336 Alpha occ. eigenvalues -- -8.80664 -6.76133 -6.74874 -6.74480 -2.87686 Alpha occ. eigenvalues -- -2.87420 -2.87103 -2.86101 -2.86081 -1.08429 Alpha occ. eigenvalues -- -0.98126 -0.93126 -0.89074 -0.82711 -0.75142 Alpha occ. eigenvalues -- -0.69221 -0.66088 -0.65063 -0.60505 -0.60203 Alpha occ. eigenvalues -- -0.59280 -0.57114 -0.54466 -0.53125 -0.52970 Alpha occ. eigenvalues -- -0.50088 -0.48722 Alpha virt. eigenvalues -- -0.28820 -0.21660 -0.08867 -0.06039 -0.05584 Alpha virt. eigenvalues -- -0.04195 -0.02918 -0.01275 -0.00835 0.00097 Alpha virt. eigenvalues -- 0.01827 0.03145 0.04550 0.05719 0.09965 Alpha virt. eigenvalues -- 0.11604 0.13881 0.20902 0.23213 0.23998 Alpha virt. eigenvalues -- 0.24370 0.28023 0.28499 0.31496 0.31977 Alpha virt. eigenvalues -- 0.32380 0.34711 0.36248 0.44232 0.44662 Alpha virt. eigenvalues -- 0.46141 0.47928 0.53513 0.55425 0.56766 Alpha virt. eigenvalues -- 0.59063 0.62034 0.62615 0.66038 0.70401 Alpha virt. eigenvalues -- 0.72405 0.73095 0.73781 0.74903 0.75568 Alpha virt. eigenvalues -- 0.78733 0.79096 0.80784 0.83982 0.84874 Alpha virt. eigenvalues -- 0.96968 1.07176 1.14929 1.18424 1.23209 Alpha virt. eigenvalues -- 1.33522 1.38031 1.44013 1.47410 1.54617 Alpha virt. eigenvalues -- 1.60938 1.64456 1.68848 1.71193 1.74015 Alpha virt. eigenvalues -- 1.78678 1.83429 1.91031 1.92583 1.97823 Alpha virt. eigenvalues -- 2.03750 2.07027 2.10087 2.13549 2.17553 Alpha virt. eigenvalues -- 2.19321 2.22995 2.33464 2.38743 2.59020 Alpha virt. eigenvalues -- 2.62708 3.90547 4.04035 4.06070 4.17729 Alpha virt. eigenvalues -- 4.36053 8.44516 73.67925 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.946088 0.321892 0.082825 -0.030214 -0.030642 0.372726 2 C 0.321892 5.209463 0.157423 0.363407 0.367121 -0.049042 3 Br 0.082825 0.157423 34.688097 -0.023351 -0.023657 -0.018833 4 H -0.030214 0.363407 -0.023351 0.429119 -0.020389 -0.003542 5 H -0.030642 0.367121 -0.023657 -0.020389 0.430642 0.002573 6 C 0.372726 -0.049042 -0.018833 -0.003542 0.002573 5.084319 7 C -0.037962 -0.006630 -0.004086 0.005698 0.000053 0.353541 8 H -0.005258 0.001064 -0.000545 0.004232 0.000026 -0.032484 9 H -0.007400 -0.000648 0.008629 -0.000225 0.000014 -0.034310 10 H 0.004054 0.000162 0.000087 -0.000184 0.000000 -0.023819 11 H -0.033271 0.004547 -0.004651 0.000161 -0.000076 0.372591 12 H -0.035351 -0.000329 0.002473 0.000083 -0.000075 0.357748 13 C 0.371480 -0.052137 -0.021827 0.002776 -0.001458 -0.053454 14 H -0.025844 -0.003911 0.000744 0.000102 0.002320 0.003641 15 H -0.024118 -0.001214 0.002475 -0.000057 0.000172 -0.002690 16 H -0.028763 0.004130 -0.003547 -0.000091 0.000053 -0.003022 7 8 9 10 11 12 1 C -0.037962 -0.005258 -0.007400 0.004054 -0.033271 -0.035351 2 C -0.006630 0.001064 -0.000648 0.000162 0.004547 -0.000329 3 Br -0.004086 -0.000545 0.008629 0.000087 -0.004651 0.002473 4 H 0.005698 0.004232 -0.000225 -0.000184 0.000161 0.000083 5 H 0.000053 0.000026 0.000014 0.000000 -0.000076 -0.000075 6 C 0.353541 -0.032484 -0.034310 -0.023819 0.372591 0.357748 7 C 5.094495 0.377084 0.381088 0.378518 -0.030862 -0.028450 8 H 0.377084 0.524998 -0.027855 -0.023004 0.003733 -0.003357 9 H 0.381088 -0.027855 0.504699 -0.021377 -0.002351 0.003699 10 H 0.378518 -0.023004 -0.021377 0.475134 -0.003237 -0.002484 11 H -0.030862 0.003733 -0.002351 -0.003237 0.487533 -0.023591 12 H -0.028450 -0.003357 0.003699 -0.002484 -0.023591 0.493984 13 C 0.003538 -0.000059 0.000036 -0.000095 -0.003885 -0.002122 14 H -0.000111 0.000000 0.000004 0.000001 -0.000075 0.000022 15 H -0.000020 0.000009 -0.000006 0.000000 0.000274 0.000423 16 H 0.000028 0.000002 0.000008 -0.000003 0.003281 0.000226 13 14 15 16 1 C 0.371480 -0.025844 -0.024118 -0.028763 2 C -0.052137 -0.003911 -0.001214 0.004130 3 Br -0.021827 0.000744 0.002475 -0.003547 4 H 0.002776 0.000102 -0.000057 -0.000091 5 H -0.001458 0.002320 0.000172 0.000053 6 C -0.053454 0.003641 -0.002690 -0.003022 7 C 0.003538 -0.000111 -0.000020 0.000028 8 H -0.000059 0.000000 0.000009 0.000002 9 H 0.000036 0.000004 -0.000006 0.000008 10 H -0.000095 0.000001 0.000000 -0.000003 11 H -0.003885 -0.000075 0.000274 0.003281 12 H -0.002122 0.000022 0.000423 0.000226 13 C 5.161272 0.370942 0.352997 0.374004 14 H 0.370942 0.467230 -0.018648 -0.020780 15 H 0.352997 -0.018648 0.465626 -0.019016 16 H 0.374004 -0.020780 -0.019016 0.456406 Mulliken charges: 1 1 C 0.159756 2 C -0.315297 3 Br 0.157744 4 H 0.272476 5 H 0.273324 6 C -0.325943 7 C -0.485922 8 H 0.181413 9 H 0.195994 10 H 0.216248 11 H 0.229878 12 H 0.237100 13 C -0.502006 14 H 0.224362 15 H 0.243792 16 H 0.237082 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.159756 2 C 0.230503 3 Br 0.157744 6 C 0.141036 7 C 0.107732 13 C 0.203229 Electronic spatial extent (au): = 954.7941 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8633 Y= 2.2121 Z= 1.3874 Tot= 3.8751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9134 YY= -38.7553 ZZ= -41.6939 XY= 1.3934 XZ= -0.5573 YZ= 0.5944 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2075 YY= 0.3656 ZZ= -2.5730 XY= 1.3934 XZ= -0.5573 YZ= 0.5944 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.8686 YYY= 5.3649 ZZZ= 0.0587 XYY= -3.5942 XXY= -5.7695 XXZ= -6.0216 XZZ= -11.8963 YZZ= -1.2218 YYZ= -1.6465 XYZ= -1.8495 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -514.2162 YYYY= -373.1868 ZZZZ= -134.2470 XXXY= 12.3414 XXXZ= 6.4939 YYYX= 18.8061 YYYZ= 3.0370 ZZZX= 2.9482 ZZZY= -0.3060 XXYY= -143.3527 XXZZ= -114.1156 YYZZ= -87.4244 XXYZ= 7.2895 YYXZ= 0.6222 ZZXY= 3.6150 N-N= 4.342713206382D+02 E-N=-7.439623451069D+03 KE= 2.750253192892D+03 B after Tr= -0.180634 0.197268 -0.018955 Rot= 0.997758 0.018147 0.058321 -0.027363 Ang= 7.68 deg. Final structure in terms of initial Z-matrix: C C,1,B1 Br,1,B2,2,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 H,7,B7,6,A6,1,D5,0 H,7,B8,6,A7,1,D6,0 H,7,B9,6,A8,1,D7,0 H,6,B10,1,A9,2,D8,0 H,6,B11,1,A10,2,D9,0 C,1,B12,2,A11,3,D10,0 H,13,B13,1,A12,2,D11,0 H,13,B14,1,A13,2,D12,0 H,13,B15,1,A14,2,D13,0 Variables: B1=1.46741294 B2=2.32311595 B3=1.08620048 B4=1.08754466 B5=1.49335439 B6=1.52963695 B7=1.09456284 B8=1.09417886 B9=1.09269007 B10=1.09697332 B11=1.10790831 B12=1.4908232 B13=1.0918453 B14=1.10304354 B15=1.09293776 A1=58.92816257 A2=118.41474713 A3=117.92238935 A4=121.66764556 A5=119.2718981 A6=112.52981609 A7=111.35730237 A8=108.96042024 A9=108.32912772 A10=102.4708882 A11=118.80172397 A12=113.14999865 A13=106.31450386 A14=112.13487605 D1=106.41632518 D2=-106.62432514 D3=-96.02793555 D4=15.28889395 D5=-61.59613318 D6=61.12720636 D7=179.74812815 D8=144.34898521 D9=-106.18386954 D10=94.77773093 D11=-23.62221674 D12=94.26869873 D13=-149.12437645 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C5H10Br1(1+)\BESSELMAN\26-Ma r-2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H10Br(1+)\\1 ,1\C,-0.2414548278,0.0469459741,0.2267181583\C,0.2011112356,0.06483062 43,1.6256878373\Br,1.985526236,-0.3085966241,0.7844031307\H,0.26312376 02,1.021686714,2.135993971\H,-0.0630197991,-0.782447871,2.254263482\C, -0.3833971189,1.3040392684,-0.5668032198\C,0.2605780518,2.5915924432,- 0.0498003107\H,-0.143019515,2.9027371299,0.9188925215\H,1.3466881364,2 .4883421568,0.0334561507\H,0.0573927435,3.3991046931,-0.7573392081\H,- 0.0895127159,1.0932905341,-1.6024515164\H,-1.4828100425,1.429567445,-0 .6215272667\C,-0.7862989361,-1.2206008974,-0.3381036115\H,-0.441428081 8,-2.110227716,0.1927018005\H,-1.8817868683,-1.1662196371,-0.221253576 4\H,-0.5834312665,-1.3154651508,-1.4078505145\\Version=EM64L-G09RevD.0 1\State=1-A\HF=-2767.9710412\RMSD=4.680e-09\RMSF=4.611e-06\Dipole=-1.5 241966,-0.0025782,-0.0341735\Quadrupole=1.5103075,-0.3918828,-1.118424 7,0.021672,1.465799,-0.8135984\PG=C01 [X(C5H10Br1)]\\@ IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 0 days 0 hours 16 minutes 7.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 26 04:37:11 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-13362/352197/Gau-23764.chk" ----------- C5H10Br(1+) ----------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1864929191,-0.0136982247,0.1339131827 C,0,0.2560731443,0.0041864256,1.5328828617 Br,0,2.0404881447,-0.3692408229,0.6915981551 H,0,0.3180856689,0.9610425153,2.0431889955 H,0,-0.0080578905,-0.8430920697,2.1614585065 C,0,-0.3284352103,1.2433950696,-0.6596081954 C,0,0.3155399604,2.5309482444,-0.1426052863 H,0,-0.0880576063,2.8420929311,0.8260875459 H,0,1.4016500451,2.427697958,-0.0593488249 H,0,0.1123546522,3.3384604944,-0.8501441837 H,0,-0.0345508072,1.0326463353,-1.6952564919 H,0,-1.4278481338,1.3689232462,-0.7143322423 C,0,-0.7313370274,-1.2812450961,-0.430908587 H,0,-0.3864661731,-2.1708719147,0.099896825 H,0,-1.8268249596,-1.2268638358,-0.3140585519 H,0,-0.5284693579,-1.3761093495,-1.5006554901 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4674 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.3231 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4934 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.4908 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.0078 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0862 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0875 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.5296 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.097 calculate D2E/DX2 analytically ! ! R10 R(6,12) 1.1079 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0946 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0942 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0927 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0918 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.103 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.6676 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 118.8017 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 110.335 calculate D2E/DX2 analytically ! ! A4 A(3,1,13) 108.1296 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 118.6635 calculate D2E/DX2 analytically ! ! A6 A(1,2,4) 118.4147 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 117.9224 calculate D2E/DX2 analytically ! ! A8 A(3,2,4) 108.0563 calculate D2E/DX2 analytically ! ! A9 A(3,2,5) 108.2475 calculate D2E/DX2 analytically ! ! A10 A(4,2,5) 115.3806 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 119.2719 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 108.3291 calculate D2E/DX2 analytically ! ! A13 A(1,6,12) 102.4709 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 111.5936 calculate D2E/DX2 analytically ! ! A15 A(7,6,12) 109.8217 calculate D2E/DX2 analytically ! ! A16 A(11,6,12) 103.9447 calculate D2E/DX2 analytically ! ! A17 A(6,7,8) 112.5298 calculate D2E/DX2 analytically ! ! A18 A(6,7,9) 111.3573 calculate D2E/DX2 analytically ! ! A19 A(6,7,10) 108.9604 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 108.9955 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 107.1227 calculate D2E/DX2 analytically ! ! A22 A(9,7,10) 107.673 calculate D2E/DX2 analytically ! ! A23 A(1,13,14) 113.15 calculate D2E/DX2 analytically ! ! A24 A(1,13,15) 106.3145 calculate D2E/DX2 analytically ! ! A25 A(1,13,16) 112.1349 calculate D2E/DX2 analytically ! ! A26 A(14,13,15) 107.5998 calculate D2E/DX2 analytically ! ! A27 A(14,13,16) 110.2726 calculate D2E/DX2 analytically ! ! A28 A(15,13,16) 106.9964 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,4) 10.3884 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 157.3477 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,4) -158.8059 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,5) -11.8466 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 15.2889 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,11) 144.349 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,12) -106.1839 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,7) -49.9962 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,11) 79.0639 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,12) -171.4689 calculate D2E/DX2 analytically ! ! D11 D(13,1,6,7) -175.5023 calculate D2E/DX2 analytically ! ! D12 D(13,1,6,11) -46.4422 calculate D2E/DX2 analytically ! ! D13 D(13,1,6,12) 63.0249 calculate D2E/DX2 analytically ! ! D14 D(2,1,13,14) -23.6222 calculate D2E/DX2 analytically ! ! D15 D(2,1,13,15) 94.2687 calculate D2E/DX2 analytically ! ! D16 D(2,1,13,16) -149.1244 calculate D2E/DX2 analytically ! ! D17 D(3,1,13,14) 40.2914 calculate D2E/DX2 analytically ! ! D18 D(3,1,13,15) 158.1824 calculate D2E/DX2 analytically ! ! D19 D(3,1,13,16) -85.2107 calculate D2E/DX2 analytically ! ! D20 D(6,1,13,14) 166.8553 calculate D2E/DX2 analytically ! ! D21 D(6,1,13,15) -75.2538 calculate D2E/DX2 analytically ! ! D22 D(6,1,13,16) 41.3531 calculate D2E/DX2 analytically ! ! D23 D(1,6,7,8) -61.5961 calculate D2E/DX2 analytically ! ! D24 D(1,6,7,9) 61.1272 calculate D2E/DX2 analytically ! ! D25 D(1,6,7,10) 179.7481 calculate D2E/DX2 analytically ! ! D26 D(11,6,7,8) 170.8449 calculate D2E/DX2 analytically ! ! D27 D(11,6,7,9) -66.4317 calculate D2E/DX2 analytically ! ! D28 D(11,6,7,10) 52.1892 calculate D2E/DX2 analytically ! ! D29 D(12,6,7,8) 56.1262 calculate D2E/DX2 analytically ! ! D30 D(12,6,7,9) 178.8496 calculate D2E/DX2 analytically ! ! D31 D(12,6,7,10) -62.5295 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 -0.186493 -0.013698 0.133913 2 6 0 0.256073 0.004186 1.532883 3 35 0 2.040488 -0.369241 0.691598 4 1 0 0.318086 0.961043 2.043189 5 1 0 -0.008058 -0.843092 2.161459 6 6 0 -0.328435 1.243395 -0.659608 7 6 0 0.315540 2.530948 -0.142605 8 1 0 -0.088058 2.842093 0.826088 9 1 0 1.401650 2.427698 -0.059349 10 1 0 0.112355 3.338460 -0.850144 11 1 0 -0.034551 1.032646 -1.695256 12 1 0 -1.427848 1.368923 -0.714332 13 6 0 -0.731337 -1.281245 -0.430909 14 1 0 -0.386466 -2.170872 0.099897 15 1 0 -1.826825 -1.226864 -0.314059 16 1 0 -0.528469 -1.376109 -1.500655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467413 0.000000 3 Br 2.323116 2.007821 0.000000 4 H 2.202284 1.086200 2.561859 0.000000 5 H 2.197879 1.087545 2.565456 1.837188 0.000000 6 C 1.493354 2.585402 3.168304 2.793354 3.523420 7 C 2.608395 3.032379 3.475980 2.691153 4.098484 8 H 2.940126 2.944775 3.855056 2.276980 3.920485 9 H 2.918898 3.117845 2.965620 2.783138 4.197300 10 H 3.506372 4.100836 4.454404 3.750442 5.154574 11 H 2.112767 3.400452 3.459501 3.755723 4.288747 12 H 2.042578 3.122190 4.126404 3.289160 3.896022 13 C 1.490823 2.546329 3.126466 3.500043 2.726807 14 H 2.166690 2.682757 3.079950 3.752555 2.481175 15 H 2.088813 3.043870 4.086927 3.865772 3.095703 16 H 2.155209 3.423898 3.524103 4.328714 3.737113 6 7 8 9 10 6 C 0.000000 7 C 1.529637 0.000000 8 H 2.195657 1.094563 0.000000 9 H 2.180844 1.094179 1.781839 0.000000 10 H 2.149395 1.092690 1.759630 1.765539 0.000000 11 H 1.096973 2.185909 3.103890 2.585544 2.460198 12 H 1.107908 2.171768 2.517570 3.091289 2.503946 13 C 2.566796 3.963822 4.358413 4.294642 4.714791 14 H 3.498204 4.760119 5.074073 4.936554 5.612855 15 H 2.909769 4.329004 4.569426 4.883006 4.988987 16 H 2.758474 4.221582 4.837450 4.502408 4.802186 11 12 13 14 15 11 H 0.000000 12 H 1.736828 0.000000 13 C 2.727303 2.754787 0.000000 14 H 3.689031 3.778571 1.091845 0.000000 15 H 3.197709 2.656598 1.103044 1.771198 0.000000 16 H 2.466562 2.993725 1.092938 1.792646 1.765223 16 16 H 0.000000 Stoichiometry C5H10Br(1+) Framework group C1[X(C5H10Br)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780132 0.728618 0.179984 2 6 0 -0.046991 0.266381 1.300478 3 35 0 -1.258471 -0.322710 -0.188358 4 1 0 0.269739 -0.617554 1.846529 5 1 0 -0.570932 1.015440 1.889672 6 6 0 1.897106 -0.099948 -0.364033 7 6 0 1.975374 -1.582997 0.002339 8 1 0 2.093818 -1.743444 1.078580 9 1 0 1.090693 -2.126115 -0.343479 10 1 0 2.847456 -2.023933 -0.486557 11 1 0 1.941176 0.050558 -1.449738 12 1 0 2.793841 0.428599 0.015396 13 6 0 0.658359 2.146004 -0.265820 14 1 0 -0.299689 2.598248 -0.001723 15 1 0 1.448389 2.705933 0.262419 16 1 0 0.848094 2.258774 -1.336239 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9553393 1.7330766 1.3088280 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 263 primitive gaussians, 125 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 434.2713206382 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 7.37D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/352197/Gau-23764.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=32149223. 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) = -2767.97104120 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0064 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 125 NOA= 37 NOB= 37 NVA= 88 NVB= 88 **** Warning!!: The largest alpha MO coefficient is 0.19774051D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=32123055. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 6.38D-15 1.96D-09 XBig12= 9.30D+01 6.02D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.38D-15 1.96D-09 XBig12= 1.06D+01 9.22D-01. 48 vectors produced by pass 2 Test12= 6.38D-15 1.96D-09 XBig12= 2.18D-01 6.02D-02. 48 vectors produced by pass 3 Test12= 6.38D-15 1.96D-09 XBig12= 6.82D-04 3.23D-03. 48 vectors produced by pass 4 Test12= 6.38D-15 1.96D-09 XBig12= 6.90D-07 1.11D-04. 22 vectors produced by pass 5 Test12= 6.38D-15 1.96D-09 XBig12= 3.88D-10 4.29D-06. 3 vectors produced by pass 6 Test12= 6.38D-15 1.96D-09 XBig12= 2.23D-13 8.48D-08. 1 vectors produced by pass 7 Test12= 6.38D-15 1.96D-09 XBig12= 1.51D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 266 with 51 vectors. Isotropic polarizability for W= 0.000000 69.10 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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.13437 -62.09604 -56.61649 -56.61282 -56.61170 Alpha occ. eigenvalues -- -10.49589 -10.45940 -10.39010 -10.38359 -10.34336 Alpha occ. eigenvalues -- -8.80664 -6.76133 -6.74874 -6.74480 -2.87686 Alpha occ. eigenvalues -- -2.87420 -2.87103 -2.86101 -2.86081 -1.08429 Alpha occ. eigenvalues -- -0.98126 -0.93126 -0.89074 -0.82711 -0.75142 Alpha occ. eigenvalues -- -0.69221 -0.66088 -0.65063 -0.60505 -0.60203 Alpha occ. eigenvalues -- -0.59280 -0.57114 -0.54466 -0.53125 -0.52970 Alpha occ. eigenvalues -- -0.50088 -0.48722 Alpha virt. eigenvalues -- -0.28820 -0.21660 -0.08867 -0.06039 -0.05584 Alpha virt. eigenvalues -- -0.04195 -0.02918 -0.01275 -0.00835 0.00097 Alpha virt. eigenvalues -- 0.01827 0.03145 0.04550 0.05719 0.09965 Alpha virt. eigenvalues -- 0.11604 0.13881 0.20902 0.23213 0.23998 Alpha virt. eigenvalues -- 0.24370 0.28023 0.28499 0.31496 0.31977 Alpha virt. eigenvalues -- 0.32380 0.34711 0.36248 0.44232 0.44662 Alpha virt. eigenvalues -- 0.46141 0.47928 0.53513 0.55425 0.56766 Alpha virt. eigenvalues -- 0.59063 0.62034 0.62615 0.66038 0.70401 Alpha virt. eigenvalues -- 0.72405 0.73095 0.73781 0.74903 0.75568 Alpha virt. eigenvalues -- 0.78733 0.79096 0.80784 0.83982 0.84874 Alpha virt. eigenvalues -- 0.96968 1.07176 1.14929 1.18424 1.23209 Alpha virt. eigenvalues -- 1.33522 1.38031 1.44013 1.47410 1.54617 Alpha virt. eigenvalues -- 1.60938 1.64456 1.68848 1.71193 1.74015 Alpha virt. eigenvalues -- 1.78678 1.83429 1.91031 1.92583 1.97823 Alpha virt. eigenvalues -- 2.03750 2.07027 2.10087 2.13549 2.17553 Alpha virt. eigenvalues -- 2.19321 2.22995 2.33464 2.38743 2.59020 Alpha virt. eigenvalues -- 2.62708 3.90547 4.04035 4.06070 4.17729 Alpha virt. eigenvalues -- 4.36053 8.44516 73.67925 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.946088 0.321892 0.082825 -0.030214 -0.030642 0.372726 2 C 0.321892 5.209462 0.157423 0.363407 0.367121 -0.049042 3 Br 0.082825 0.157423 34.688097 -0.023351 -0.023657 -0.018833 4 H -0.030214 0.363407 -0.023351 0.429119 -0.020389 -0.003542 5 H -0.030642 0.367121 -0.023657 -0.020389 0.430642 0.002573 6 C 0.372726 -0.049042 -0.018833 -0.003542 0.002573 5.084319 7 C -0.037962 -0.006630 -0.004086 0.005698 0.000053 0.353541 8 H -0.005258 0.001064 -0.000545 0.004232 0.000026 -0.032484 9 H -0.007400 -0.000648 0.008629 -0.000225 0.000014 -0.034310 10 H 0.004054 0.000162 0.000087 -0.000184 0.000000 -0.023819 11 H -0.033271 0.004547 -0.004651 0.000161 -0.000076 0.372591 12 H -0.035351 -0.000329 0.002473 0.000083 -0.000075 0.357748 13 C 0.371480 -0.052137 -0.021827 0.002776 -0.001458 -0.053454 14 H -0.025844 -0.003911 0.000744 0.000102 0.002320 0.003641 15 H -0.024118 -0.001214 0.002475 -0.000057 0.000172 -0.002690 16 H -0.028763 0.004130 -0.003547 -0.000091 0.000053 -0.003022 7 8 9 10 11 12 1 C -0.037962 -0.005258 -0.007400 0.004054 -0.033271 -0.035351 2 C -0.006630 0.001064 -0.000648 0.000162 0.004547 -0.000329 3 Br -0.004086 -0.000545 0.008629 0.000087 -0.004651 0.002473 4 H 0.005698 0.004232 -0.000225 -0.000184 0.000161 0.000083 5 H 0.000053 0.000026 0.000014 0.000000 -0.000076 -0.000075 6 C 0.353541 -0.032484 -0.034310 -0.023819 0.372591 0.357748 7 C 5.094495 0.377084 0.381088 0.378518 -0.030862 -0.028450 8 H 0.377084 0.524998 -0.027855 -0.023004 0.003733 -0.003357 9 H 0.381088 -0.027855 0.504699 -0.021377 -0.002351 0.003699 10 H 0.378518 -0.023004 -0.021377 0.475134 -0.003237 -0.002484 11 H -0.030862 0.003733 -0.002351 -0.003237 0.487533 -0.023591 12 H -0.028450 -0.003357 0.003699 -0.002484 -0.023591 0.493984 13 C 0.003538 -0.000059 0.000036 -0.000095 -0.003885 -0.002122 14 H -0.000111 0.000000 0.000004 0.000001 -0.000075 0.000022 15 H -0.000020 0.000009 -0.000006 0.000000 0.000274 0.000423 16 H 0.000028 0.000002 0.000008 -0.000003 0.003281 0.000226 13 14 15 16 1 C 0.371480 -0.025844 -0.024118 -0.028763 2 C -0.052137 -0.003911 -0.001214 0.004130 3 Br -0.021827 0.000744 0.002475 -0.003547 4 H 0.002776 0.000102 -0.000057 -0.000091 5 H -0.001458 0.002320 0.000172 0.000053 6 C -0.053454 0.003641 -0.002690 -0.003022 7 C 0.003538 -0.000111 -0.000020 0.000028 8 H -0.000059 0.000000 0.000009 0.000002 9 H 0.000036 0.000004 -0.000006 0.000008 10 H -0.000095 0.000001 0.000000 -0.000003 11 H -0.003885 -0.000075 0.000274 0.003281 12 H -0.002122 0.000022 0.000423 0.000226 13 C 5.161272 0.370942 0.352997 0.374004 14 H 0.370942 0.467230 -0.018648 -0.020780 15 H 0.352997 -0.018648 0.465626 -0.019016 16 H 0.374004 -0.020780 -0.019016 0.456406 Mulliken charges: 1 1 C 0.159756 2 C -0.315297 3 Br 0.157744 4 H 0.272476 5 H 0.273324 6 C -0.325943 7 C -0.485923 8 H 0.181413 9 H 0.195994 10 H 0.216248 11 H 0.229878 12 H 0.237101 13 C -0.502006 14 H 0.224362 15 H 0.243792 16 H 0.237082 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.159756 2 C 0.230503 3 Br 0.157744 6 C 0.141036 7 C 0.107732 13 C 0.203229 APT charges: 1 1 C 0.744068 2 C 0.062097 3 Br -0.114640 4 H 0.087689 5 H 0.082709 6 C -0.132424 7 C 0.031686 8 H 0.013652 9 H 0.023883 10 H 0.046702 11 H 0.049806 12 H 0.061950 13 C -0.194002 14 H 0.061454 15 H 0.093810 16 H 0.081563 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.744068 2 C 0.232494 3 Br -0.114640 6 C -0.020668 7 C 0.115922 13 C 0.042824 Electronic spatial extent (au): = 954.7941 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8633 Y= 2.2121 Z= 1.3874 Tot= 3.8751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9134 YY= -38.7553 ZZ= -41.6939 XY= 1.3934 XZ= -0.5573 YZ= 0.5944 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2075 YY= 0.3656 ZZ= -2.5730 XY= 1.3934 XZ= -0.5573 YZ= 0.5944 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.8686 YYY= 5.3649 ZZZ= 0.0587 XYY= -3.5942 XXY= -5.7695 XXZ= -6.0216 XZZ= -11.8963 YZZ= -1.2218 YYZ= -1.6465 XYZ= -1.8495 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -514.2161 YYYY= -373.1867 ZZZZ= -134.2470 XXXY= 12.3414 XXXZ= 6.4939 YYYX= 18.8061 YYYZ= 3.0370 ZZZX= 2.9482 ZZZY= -0.3060 XXYY= -143.3527 XXZZ= -114.1156 YYZZ= -87.4244 XXYZ= 7.2895 YYXZ= 0.6222 ZZXY= 3.6150 N-N= 4.342713206382D+02 E-N=-7.439623458863D+03 KE= 2.750253194926D+03 Exact polarizability: 80.540 5.210 68.912 0.670 0.868 57.862 Approx polarizability: 132.234 20.891 98.299 11.269 6.739 93.259 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 --- -29.8395 -12.9252 0.0135 0.0136 0.0142 11.1687 Low frequencies --- 79.8384 138.9657 149.3713 Diagonal vibrational polarizability: 45.1817925 14.1070545 4.3912742 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 -- 79.6583 138.9599 149.3296 Red. masses -- 1.7283 2.9812 2.3162 Frc consts -- 0.0065 0.0339 0.0304 IR Inten -- 0.3025 26.3635 2.4459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.13 -0.04 0.01 0.02 -0.07 0.01 2 6 -0.02 0.07 0.02 0.00 -0.03 0.11 0.03 -0.11 0.00 3 35 0.03 -0.01 0.01 0.10 0.04 -0.02 -0.05 0.05 0.00 4 1 -0.03 0.09 0.07 0.01 -0.06 0.06 0.01 -0.15 -0.07 5 1 -0.05 0.09 -0.03 -0.03 -0.06 0.12 0.08 -0.12 0.07 6 6 0.04 0.03 0.11 -0.13 -0.05 -0.04 0.11 0.01 0.07 7 6 -0.12 -0.04 -0.13 -0.10 -0.03 0.04 0.18 0.00 0.01 8 1 -0.44 -0.24 -0.12 0.05 0.05 0.04 0.09 -0.04 0.02 9 1 -0.04 0.06 -0.48 -0.16 -0.05 0.21 0.25 -0.05 -0.10 10 1 0.01 0.02 0.04 -0.18 -0.07 -0.05 0.26 0.09 0.07 11 1 0.30 0.21 0.15 -0.26 -0.12 -0.06 0.22 0.06 0.08 12 1 -0.01 -0.09 0.42 -0.10 -0.03 -0.16 0.03 0.05 0.20 13 6 -0.03 0.00 -0.07 -0.18 -0.04 0.00 -0.08 -0.10 -0.07 14 1 0.00 0.03 -0.01 -0.05 0.04 0.33 0.03 -0.04 0.23 15 1 0.02 0.03 -0.18 0.08 -0.07 -0.36 0.15 -0.07 -0.45 16 1 -0.13 -0.08 -0.09 -0.59 -0.13 -0.09 -0.48 -0.22 -0.15 4 5 6 A A A Frequencies -- 207.8851 242.7949 278.5772 Red. masses -- 1.4607 1.1809 2.4056 Frc consts -- 0.0372 0.0410 0.1100 IR Inten -- 12.1490 1.1064 6.6292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 -0.02 0.03 0.01 0.02 0.08 0.03 -0.08 2 6 0.00 -0.02 0.04 0.01 -0.02 0.00 0.16 -0.14 -0.09 3 35 0.02 0.04 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 4 1 -0.01 -0.03 0.03 0.03 -0.03 -0.02 0.25 -0.20 -0.24 5 1 0.02 -0.01 0.04 0.01 -0.04 0.02 0.21 -0.24 0.08 6 6 -0.01 -0.03 0.00 0.06 0.02 0.07 0.08 0.02 -0.03 7 6 0.05 -0.03 -0.02 -0.03 -0.01 -0.02 -0.16 0.04 0.12 8 1 -0.09 -0.05 -0.01 0.45 -0.06 -0.08 -0.42 0.13 0.16 9 1 0.14 -0.09 -0.15 -0.29 0.17 0.38 -0.16 0.13 -0.02 10 1 0.15 0.05 0.09 -0.35 -0.15 -0.46 -0.11 -0.13 0.37 11 1 0.00 -0.02 0.00 0.14 0.10 0.08 0.20 -0.03 -0.03 12 1 -0.05 0.01 0.03 0.05 -0.03 0.17 0.08 -0.04 0.06 13 6 -0.10 -0.07 -0.04 -0.04 -0.02 -0.04 -0.09 0.05 0.02 14 1 -0.31 -0.26 -0.46 -0.11 -0.09 -0.16 -0.16 -0.11 0.04 15 1 -0.47 0.07 0.37 -0.14 0.08 0.01 -0.18 0.12 0.08 16 1 0.36 0.00 0.05 0.05 -0.05 -0.03 -0.09 0.15 0.03 7 8 9 A A A Frequencies -- 393.3493 430.4581 484.9185 Red. masses -- 2.3121 2.1969 2.7539 Frc consts -- 0.2108 0.2398 0.3815 IR Inten -- 2.0673 18.0560 5.2730 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 -0.07 0.20 0.05 0.22 -0.01 -0.17 -0.05 2 6 0.00 0.17 -0.06 -0.01 0.02 0.06 -0.10 0.02 -0.01 3 35 -0.01 0.00 0.00 -0.01 0.00 -0.02 0.01 0.01 0.01 4 1 -0.12 0.26 0.15 -0.12 0.02 0.12 -0.30 0.09 0.22 5 1 0.04 0.34 -0.25 -0.05 0.05 -0.01 -0.02 0.24 -0.22 6 6 0.09 -0.09 -0.02 0.04 0.01 -0.03 0.12 0.09 -0.11 7 6 0.05 -0.12 0.00 -0.03 0.02 -0.02 -0.07 0.17 -0.01 8 1 0.09 -0.10 0.00 -0.18 0.01 -0.01 -0.16 0.34 0.03 9 1 0.02 -0.10 0.05 -0.02 0.07 -0.14 -0.18 0.32 0.06 10 1 0.02 -0.15 -0.03 0.01 -0.03 0.09 -0.16 -0.13 0.11 11 1 0.13 -0.11 -0.03 -0.41 -0.07 -0.07 0.14 0.14 -0.10 12 1 0.10 -0.12 -0.01 0.25 -0.03 -0.48 0.05 0.13 0.00 13 6 -0.14 0.03 0.13 -0.04 -0.06 -0.02 0.02 -0.21 0.06 14 1 -0.19 -0.19 0.38 -0.15 -0.22 -0.13 0.07 -0.13 0.11 15 1 -0.17 0.06 0.15 -0.16 0.28 -0.20 0.08 -0.34 0.12 16 1 -0.33 0.31 0.13 -0.09 -0.29 -0.06 0.05 -0.11 0.07 10 11 12 A A A Frequencies -- 536.8858 732.0569 754.1787 Red. masses -- 5.7730 1.6773 2.1328 Frc consts -- 0.9804 0.5296 0.7147 IR Inten -- 11.8358 35.9064 10.9463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 0.00 -0.10 0.00 -0.04 -0.02 0.00 0.03 2 6 0.41 0.21 0.36 -0.03 -0.01 0.07 -0.08 -0.04 0.16 3 35 -0.06 -0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.34 0.16 0.33 0.05 -0.03 0.00 -0.19 -0.08 0.17 5 1 0.35 0.25 0.25 -0.09 -0.08 0.11 -0.13 -0.05 0.13 6 6 -0.02 0.03 0.01 0.18 0.02 0.04 0.10 -0.03 -0.18 7 6 -0.01 0.06 0.00 0.03 -0.04 0.01 0.02 -0.07 -0.02 8 1 -0.01 0.07 0.00 -0.13 -0.31 -0.01 -0.03 0.37 0.05 9 1 -0.03 0.07 0.02 -0.11 0.29 -0.17 -0.02 -0.14 0.21 10 1 -0.02 0.03 0.01 -0.10 -0.22 -0.05 0.03 -0.32 0.22 11 1 0.07 0.08 0.02 -0.27 -0.33 -0.03 0.38 0.22 -0.12 12 1 -0.10 0.05 0.16 0.26 0.19 -0.45 0.02 -0.19 0.26 13 6 0.02 -0.07 0.03 -0.03 0.06 -0.03 0.00 0.14 -0.03 14 1 0.05 0.01 0.00 0.05 0.24 -0.03 -0.02 0.17 -0.15 15 1 0.05 -0.18 0.12 0.08 -0.17 0.06 -0.02 0.23 -0.10 16 1 0.09 -0.05 0.05 0.08 0.13 -0.01 0.01 -0.01 -0.04 13 14 15 A A A Frequencies -- 908.4407 932.7943 983.0629 Red. masses -- 1.5834 1.1905 1.5887 Frc consts -- 0.7699 0.6103 0.9046 IR Inten -- 11.4260 7.4063 7.3932 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 -0.05 0.00 0.05 0.03 0.07 -0.01 -0.02 2 6 0.04 -0.11 0.03 0.05 -0.06 -0.02 -0.03 -0.03 0.08 3 35 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 1 -0.14 0.11 0.50 0.35 0.30 0.40 -0.20 -0.10 0.07 5 1 -0.09 0.16 -0.43 -0.43 -0.09 -0.44 -0.01 -0.03 0.10 6 6 -0.04 -0.03 0.04 0.01 0.03 -0.01 0.02 -0.09 0.03 7 6 0.01 0.06 0.01 -0.01 -0.03 0.00 -0.06 0.11 -0.01 8 1 -0.04 -0.15 -0.02 0.04 0.05 0.01 0.15 0.08 -0.04 9 1 -0.04 0.20 -0.11 0.04 -0.16 0.06 0.11 -0.14 -0.03 10 1 -0.06 0.07 -0.11 0.05 0.04 0.04 0.06 0.44 -0.10 11 1 0.01 -0.15 0.02 -0.02 0.08 0.00 0.02 -0.16 0.02 12 1 -0.15 0.21 -0.03 0.10 -0.14 0.00 0.20 -0.37 -0.01 13 6 0.07 0.11 0.00 -0.05 -0.03 -0.01 -0.02 0.02 -0.11 14 1 -0.08 -0.15 -0.06 0.06 0.20 -0.01 0.05 0.00 0.21 15 1 -0.09 0.42 -0.13 0.07 -0.26 0.07 -0.01 -0.26 0.20 16 1 -0.16 0.03 -0.06 0.13 -0.02 0.03 0.01 0.50 -0.05 16 17 18 A A A Frequencies -- 1014.0294 1040.7390 1084.8351 Red. masses -- 1.2078 1.5420 1.6031 Frc consts -- 0.7317 0.9841 1.1115 IR Inten -- 0.7984 10.7885 21.4460 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.07 -0.01 0.03 -0.07 -0.08 -0.01 2 6 -0.04 0.03 0.04 0.02 -0.05 0.00 0.02 0.01 -0.05 3 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.40 0.12 -0.05 -0.33 -0.10 0.12 0.12 0.04 -0.06 5 1 -0.41 -0.31 0.14 0.26 0.18 -0.08 0.08 0.04 -0.04 6 6 -0.02 -0.01 -0.01 -0.08 0.10 0.02 0.03 -0.04 0.14 7 6 0.04 0.00 -0.01 0.04 -0.10 0.00 -0.01 0.02 -0.12 8 1 -0.09 0.04 0.01 -0.12 0.03 0.04 -0.03 0.59 -0.03 9 1 -0.07 0.15 0.00 -0.08 0.05 0.07 -0.03 -0.16 0.25 10 1 -0.03 -0.19 0.05 -0.02 -0.31 0.10 0.10 -0.18 0.25 11 1 0.00 0.05 0.00 -0.18 0.34 0.05 -0.40 0.20 0.15 12 1 -0.12 0.14 0.03 -0.14 0.26 -0.02 0.22 -0.18 -0.15 13 6 0.08 -0.05 -0.05 -0.02 0.01 -0.10 0.03 0.04 0.00 14 1 -0.02 -0.43 0.26 0.08 0.05 0.18 -0.04 -0.07 -0.04 15 1 -0.13 0.09 0.10 0.00 -0.28 0.19 -0.03 0.15 -0.04 16 1 -0.18 0.31 -0.05 0.03 0.42 -0.05 -0.10 0.03 -0.02 19 20 21 A A A Frequencies -- 1103.1712 1155.2936 1269.8085 Red. masses -- 1.9812 1.1848 1.8436 Frc consts -- 1.4206 0.9317 1.7514 IR Inten -- 5.1764 19.0812 11.4596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.07 0.00 0.00 -0.03 -0.08 0.20 -0.07 2 6 -0.02 -0.02 0.04 0.11 0.06 0.00 0.01 -0.07 0.03 3 35 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 1 -0.05 -0.02 0.05 -0.58 -0.32 -0.23 -0.30 -0.06 0.22 5 1 0.03 0.04 0.03 -0.60 -0.27 -0.22 0.20 0.17 -0.10 6 6 0.07 0.19 -0.02 0.00 0.01 0.01 -0.05 0.04 0.02 7 6 -0.12 -0.11 0.05 0.00 -0.01 -0.01 0.07 0.00 -0.02 8 1 0.24 -0.16 0.01 0.00 0.05 0.00 -0.14 0.03 0.01 9 1 0.17 -0.56 0.05 0.00 -0.02 0.01 -0.06 0.18 0.03 10 1 0.09 0.36 -0.03 0.01 -0.01 0.01 -0.02 -0.22 0.01 11 1 -0.08 0.17 -0.03 -0.05 0.01 0.01 0.11 -0.25 -0.01 12 1 0.20 0.06 -0.18 -0.01 0.03 0.00 0.29 -0.54 -0.02 13 6 0.09 -0.03 0.00 0.00 -0.01 0.01 0.05 -0.07 0.01 14 1 -0.05 -0.35 0.05 -0.01 -0.01 -0.02 -0.04 -0.33 0.11 15 1 -0.08 0.22 -0.02 0.00 -0.01 0.01 -0.03 0.01 0.05 16 1 -0.17 0.05 -0.03 -0.01 -0.05 0.00 -0.06 -0.12 -0.01 22 23 24 A A A Frequencies -- 1272.9779 1341.8852 1415.7654 Red. masses -- 1.3212 2.5332 1.3528 Frc consts -- 1.2614 2.6875 1.5976 IR Inten -- 16.8609 45.4079 3.7673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 0.04 -0.19 0.03 0.24 -0.02 0.09 -0.02 2 6 0.02 0.02 -0.03 0.07 0.00 -0.09 0.01 -0.02 -0.01 3 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.08 -0.01 -0.12 -0.02 -0.08 -0.18 -0.11 0.04 0.16 5 1 -0.04 0.00 -0.05 0.13 0.24 -0.36 0.07 -0.02 0.07 6 6 -0.02 0.02 -0.06 0.10 -0.04 -0.07 0.07 -0.11 -0.02 7 6 0.05 0.02 0.09 -0.03 0.03 -0.01 -0.02 -0.01 0.03 8 1 -0.05 -0.32 0.05 0.12 -0.06 -0.03 0.08 0.09 0.03 9 1 0.01 0.23 -0.16 0.08 -0.14 -0.04 0.00 0.09 -0.16 10 1 -0.09 -0.01 -0.12 -0.03 -0.02 0.04 0.00 0.16 -0.08 11 1 -0.23 0.49 0.00 0.04 -0.34 -0.10 -0.28 0.43 0.04 12 1 0.26 -0.59 0.07 -0.15 0.15 0.22 -0.15 0.21 0.06 13 6 0.02 0.03 -0.01 0.06 -0.01 -0.09 0.02 0.06 -0.01 14 1 -0.02 -0.01 -0.05 0.12 -0.06 0.28 -0.14 -0.29 -0.01 15 1 -0.02 0.05 0.01 -0.28 0.11 0.29 0.11 -0.35 0.27 16 1 -0.08 0.09 -0.02 -0.19 0.18 -0.10 -0.18 -0.38 -0.08 25 26 27 A A A Frequencies -- 1419.1547 1441.0730 1453.4025 Red. masses -- 1.3698 1.1147 1.2410 Frc consts -- 1.6254 1.3639 1.5445 IR Inten -- 36.2894 15.7155 6.2429 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.05 0.03 -0.03 0.00 0.01 0.03 -0.02 2 6 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 3 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.10 0.00 -0.12 0.02 0.02 0.01 -0.03 -0.02 0.02 5 1 -0.05 -0.01 -0.01 -0.01 -0.03 0.03 0.01 0.02 -0.01 6 6 -0.06 0.07 0.01 0.03 0.07 -0.03 0.01 -0.04 0.01 7 6 0.01 0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.13 -0.02 8 1 -0.05 -0.08 -0.02 0.00 0.00 -0.01 0.06 -0.51 -0.11 9 1 0.01 -0.09 0.12 -0.01 -0.01 0.04 0.27 -0.45 0.13 10 1 0.00 -0.10 0.06 0.02 -0.03 0.04 -0.18 -0.49 0.22 11 1 0.40 -0.24 -0.01 -0.51 -0.42 -0.09 -0.07 0.17 0.03 12 1 0.13 -0.08 -0.21 -0.13 -0.12 0.58 -0.04 0.07 -0.02 13 6 0.01 0.12 -0.03 -0.01 0.04 0.01 -0.01 0.00 0.01 14 1 -0.17 -0.25 -0.08 -0.15 -0.23 -0.06 -0.06 -0.08 -0.05 15 1 0.13 -0.42 0.34 0.20 -0.15 -0.12 0.10 -0.05 -0.10 16 1 -0.26 -0.35 -0.12 0.10 0.02 0.02 0.06 0.04 0.03 28 29 30 A A A Frequencies -- 1477.0726 1509.6420 1515.1409 Red. masses -- 1.0812 1.2298 1.1042 Frc consts -- 1.3899 1.6513 1.4935 IR Inten -- 26.8384 9.4669 28.2705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.05 0.05 0.03 -0.06 0.01 -0.02 -0.02 2 6 0.00 -0.01 0.02 -0.04 -0.03 0.09 -0.02 -0.01 0.05 3 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.08 -0.10 -0.17 0.23 -0.21 -0.38 0.14 -0.12 -0.23 5 1 0.00 0.16 -0.21 -0.04 0.33 -0.37 -0.03 0.19 -0.22 6 6 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 7 6 -0.01 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 8 1 0.07 0.11 0.02 0.18 -0.05 -0.03 0.21 0.03 -0.01 9 1 -0.03 0.09 -0.09 -0.07 0.11 -0.03 0.00 0.08 -0.16 10 1 0.03 0.08 -0.01 0.10 -0.02 0.20 0.02 -0.06 0.11 11 1 0.20 0.08 0.01 -0.16 -0.01 0.00 0.01 0.06 0.01 12 1 0.01 0.08 -0.16 -0.05 -0.01 0.12 0.02 -0.02 -0.04 13 6 -0.01 0.00 0.03 0.02 -0.03 0.02 -0.04 0.05 -0.04 14 1 -0.25 -0.34 -0.29 0.06 0.25 -0.27 0.03 -0.18 0.55 15 1 0.38 -0.18 -0.37 -0.11 -0.03 0.21 -0.02 0.08 -0.07 16 1 0.10 0.40 0.08 -0.38 -0.02 -0.05 0.51 -0.32 0.03 31 32 33 A A A Frequencies -- 1528.5341 1534.2453 2972.1137 Red. masses -- 1.0515 1.0618 1.0725 Frc consts -- 1.4474 1.4726 5.5820 IR Inten -- 12.1854 11.7458 27.7549 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.02 0.01 -0.04 0.00 0.00 0.00 3 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.03 0.04 -0.12 0.10 0.19 0.00 0.00 0.00 5 1 0.00 -0.04 0.05 0.02 -0.16 0.18 0.00 0.00 0.00 6 6 -0.02 0.03 0.02 -0.02 0.01 -0.01 -0.06 -0.04 -0.02 7 6 -0.02 0.00 0.04 -0.04 -0.01 -0.02 0.00 0.00 0.00 8 1 0.29 0.38 0.05 0.57 -0.16 -0.10 0.00 0.00 -0.01 9 1 0.30 -0.11 -0.61 -0.16 0.30 -0.13 -0.03 -0.02 -0.01 10 1 -0.29 -0.36 -0.16 0.26 -0.05 0.54 0.00 0.00 0.01 11 1 0.02 -0.11 0.01 0.06 -0.01 -0.01 -0.02 0.01 -0.12 12 1 0.02 -0.03 0.01 0.02 -0.06 -0.03 0.80 0.45 0.33 13 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.00 14 1 0.01 0.07 -0.09 0.00 0.01 -0.05 0.03 -0.01 0.00 15 1 -0.02 -0.01 0.04 0.01 0.01 -0.02 -0.09 -0.07 -0.06 16 1 -0.10 0.03 -0.01 -0.03 0.06 0.00 0.00 0.00 0.02 34 35 36 A A A Frequencies -- 3025.1533 3073.2071 3084.9205 Red. masses -- 1.0550 1.0397 1.0832 Frc consts -- 5.6883 5.7853 6.0735 IR Inten -- 18.7651 4.5105 2.4992 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.08 7 6 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 0.01 0.01 8 1 0.00 0.00 0.00 0.07 -0.09 0.67 0.01 -0.01 0.04 9 1 -0.01 0.00 0.00 -0.46 -0.27 -0.19 -0.15 -0.08 -0.06 10 1 0.00 0.00 0.00 0.34 -0.16 -0.20 0.11 -0.05 -0.06 11 1 0.00 0.00 -0.01 0.01 0.02 -0.18 -0.04 -0.12 0.95 12 1 0.10 0.06 0.04 -0.03 -0.01 -0.01 0.08 0.05 0.01 13 6 -0.04 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 14 1 -0.22 0.09 0.05 0.00 0.00 0.00 -0.02 0.01 0.01 15 1 0.66 0.47 0.44 0.00 0.00 0.00 -0.02 -0.02 -0.01 16 1 0.03 0.01 -0.25 0.00 0.00 0.01 0.01 0.01 -0.07 37 38 39 A A A Frequencies -- 3126.6424 3144.0978 3159.5057 Red. masses -- 1.0774 1.1033 1.1016 Frc consts -- 6.2056 6.4257 6.4793 IR Inten -- 1.7110 7.0861 2.0311 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.01 -0.03 0.02 0.01 -0.03 0.01 5 1 0.00 -0.01 0.00 -0.01 0.02 0.01 -0.01 0.02 0.02 6 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.04 0.03 0.08 -0.09 0.01 0.03 8 1 0.00 0.00 0.02 -0.07 0.10 -0.69 -0.03 0.02 -0.15 9 1 0.02 0.01 0.01 -0.54 -0.32 -0.20 0.36 0.23 0.15 10 1 -0.01 0.00 0.00 0.18 -0.08 -0.08 0.69 -0.35 -0.39 11 1 0.00 0.01 -0.08 0.00 0.02 -0.11 0.00 0.00 -0.03 12 1 -0.02 -0.01 -0.01 -0.03 -0.02 -0.01 0.02 0.01 0.01 13 6 0.05 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.53 0.25 0.16 -0.02 0.01 0.00 0.00 0.00 0.00 15 1 -0.23 -0.17 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.14 0.07 -0.71 0.00 0.00 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3167.2809 3179.6675 3263.5522 Red. masses -- 1.0549 1.1069 1.1198 Frc consts -- 6.2352 6.5934 7.0269 IR Inten -- 3.3429 0.2270 8.3711 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 0.06 0.00 0.00 0.00 0.05 -0.09 0.00 3 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.19 0.54 -0.32 -0.01 0.03 -0.02 -0.22 0.62 -0.37 5 1 0.37 -0.52 -0.40 0.02 -0.03 -0.02 -0.32 0.45 0.35 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.07 0.02 0.07 0.00 0.00 0.00 14 1 -0.03 0.01 0.01 0.67 -0.31 -0.18 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 0.02 0.03 0.00 0.00 0.00 16 1 -0.01 -0.01 0.04 0.10 0.06 -0.63 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 35 and mass 78.91834 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 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 148.99659 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 610.671411 1041.351106 1378.898697 X 0.996953 -0.074427 -0.023368 Y 0.073948 0.997047 -0.020735 Z 0.024842 0.018944 0.999512 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14183 0.08317 0.06281 Rotational constants (GHZ): 2.95534 1.73308 1.30883 Zero-point vibrational energy 365018.1 (Joules/Mol) 87.24142 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 114.61 199.93 214.85 299.10 349.33 (Kelvin) 400.81 565.94 619.33 697.69 772.46 1053.27 1085.09 1307.04 1342.08 1414.41 1458.96 1497.39 1560.83 1587.22 1662.21 1826.97 1831.53 1930.67 2036.97 2041.84 2073.38 2091.12 2125.18 2172.04 2179.95 2199.22 2207.43 4276.20 4352.52 4421.65 4438.51 4498.54 4523.65 4545.82 4557.01 4574.83 4695.52 Zero-point correction= 0.139028 (Hartree/Particle) Thermal correction to Energy= 0.147019 Thermal correction to Enthalpy= 0.147964 Thermal correction to Gibbs Free Energy= 0.105918 Sum of electronic and zero-point Energies= -2767.832013 Sum of electronic and thermal Energies= -2767.824022 Sum of electronic and thermal Enthalpies= -2767.823078 Sum of electronic and thermal Free Energies= -2767.865123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.256 27.936 88.493 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.907 Rotational 0.889 2.981 28.263 Vibrational 90.479 21.974 19.323 Vibration 1 0.600 1.963 3.899 Vibration 2 0.615 1.914 2.818 Vibration 3 0.618 1.903 2.681 Vibration 4 0.641 1.829 2.062 Vibration 5 0.659 1.775 1.782 Vibration 6 0.679 1.713 1.542 Vibration 7 0.761 1.484 0.987 Vibration 8 0.792 1.404 0.857 Vibration 9 0.841 1.283 0.697 Vibration 10 0.892 1.168 0.572 Q Log10(Q) Ln(Q) Total Bot 0.191129D-48 -48.718674 -112.178894 Total V=0 0.169689D+16 15.229654 35.067575 Vib (Bot) 0.797611D-62 -62.098209 -142.986411 Vib (Bot) 1 0.258548D+01 0.412540 0.949910 Vib (Bot) 2 0.146368D+01 0.165446 0.380952 Vib (Bot) 3 0.135812D+01 0.132940 0.306105 Vib (Bot) 4 0.956220D+00 -0.019442 -0.044767 Vib (Bot) 5 0.806565D+00 -0.093361 -0.214971 Vib (Bot) 6 0.690673D+00 -0.160727 -0.370088 Vib (Bot) 7 0.455320D+00 -0.341684 -0.786756 Vib (Bot) 8 0.404631D+00 -0.392941 -0.904781 Vib (Bot) 9 0.343438D+00 -0.464151 -1.068748 Vib (Bot) 10 0.295968D+00 -0.528755 -1.217503 Vib (V=0) 0.708141D+02 1.850120 4.260058 Vib (V=0) 1 0.313338D+01 0.496013 1.142112 Vib (V=0) 2 0.204672D+01 0.311059 0.716240 Vib (V=0) 3 0.194724D+01 0.289419 0.666413 Vib (V=0) 4 0.157905D+01 0.198397 0.456826 Vib (V=0) 5 0.144897D+01 0.161060 0.370854 Vib (V=0) 6 0.135266D+01 0.131189 0.302073 Vib (V=0) 7 0.117625D+01 0.070500 0.162333 Vib (V=0) 8 0.114322D+01 0.058128 0.133845 Vib (V=0) 9 0.110659D+01 0.043986 0.101282 Vib (V=0) 10 0.108103D+01 0.033838 0.077915 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.714858D+08 7.854220 18.085009 Rotational 0.335208D+06 5.525315 12.722508 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001644 -0.000014662 0.000012235 2 6 0.000000865 0.000004743 -0.000009025 3 35 -0.000003770 0.000002539 0.000002785 4 1 -0.000003495 0.000004580 0.000000129 5 1 -0.000003012 0.000005532 0.000005982 6 6 0.000005836 0.000004060 -0.000000641 7 6 -0.000003217 -0.000002835 -0.000002185 8 1 0.000000084 0.000003586 -0.000004026 9 1 -0.000000617 -0.000000500 -0.000004892 10 1 0.000003213 -0.000001974 -0.000007371 11 1 0.000000381 -0.000005431 -0.000005705 12 1 0.000004500 -0.000002504 -0.000003344 13 6 -0.000002303 0.000003928 0.000004487 14 1 -0.000000052 0.000000642 0.000006376 15 1 -0.000000832 0.000001669 0.000001192 16 1 0.000000776 -0.000003372 0.000004003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014662 RMS 0.000004610 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006741 RMS 0.000001957 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 --- 0.00105 0.00216 0.00243 0.01185 0.02141 Eigenvalues --- 0.02895 0.03227 0.03633 0.04075 0.04593 Eigenvalues --- 0.04648 0.04817 0.04958 0.07778 0.09568 Eigenvalues --- 0.10604 0.10851 0.12627 0.12793 0.12998 Eigenvalues --- 0.13670 0.14484 0.14917 0.15273 0.16558 Eigenvalues --- 0.19017 0.19210 0.22880 0.29268 0.31396 Eigenvalues --- 0.32051 0.33134 0.33454 0.34076 0.34281 Eigenvalues --- 0.34643 0.34990 0.35294 0.35426 0.35947 Eigenvalues --- 0.36432 0.37002 Angle between quadratic step and forces= 73.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014568 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77301 -0.00001 0.00000 -0.00003 -0.00003 2.77298 R2 4.39005 0.00000 0.00000 -0.00012 -0.00012 4.38994 R3 2.82203 0.00000 0.00000 0.00003 0.00003 2.82206 R4 2.81725 -0.00001 0.00000 -0.00002 -0.00002 2.81723 R5 3.79423 0.00000 0.00000 -0.00001 -0.00001 3.79422 R6 2.05262 0.00000 0.00000 0.00000 0.00000 2.05262 R7 2.05516 0.00000 0.00000 0.00000 0.00000 2.05517 R8 2.89059 0.00000 0.00000 -0.00001 -0.00001 2.89058 R9 2.07298 0.00000 0.00000 0.00001 0.00001 2.07299 R10 2.09364 0.00000 0.00000 -0.00002 -0.00002 2.09363 R11 2.06842 0.00000 0.00000 0.00000 0.00000 2.06843 R12 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 R13 2.06488 0.00000 0.00000 0.00000 0.00000 2.06489 R14 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R15 2.08445 0.00000 0.00000 0.00000 0.00000 2.08445 R16 2.06535 0.00000 0.00000 0.00000 0.00000 2.06536 A1 2.12350 0.00000 0.00000 -0.00003 -0.00003 2.12348 A2 2.07348 0.00001 0.00000 0.00005 0.00005 2.07353 A3 1.92571 0.00000 0.00000 -0.00005 -0.00005 1.92566 A4 1.88722 0.00000 0.00000 0.00006 0.00006 1.88727 A5 2.07107 0.00000 0.00000 -0.00003 -0.00003 2.07104 A6 2.06673 0.00000 0.00000 -0.00001 -0.00001 2.06672 A7 2.05813 0.00000 0.00000 0.00003 0.00003 2.05817 A8 1.88594 0.00000 0.00000 0.00002 0.00002 1.88596 A9 1.88928 0.00000 0.00000 0.00002 0.00002 1.88929 A10 2.01377 0.00000 0.00000 -0.00002 -0.00002 2.01375 A11 2.08169 0.00000 0.00000 0.00001 0.00001 2.08169 A12 1.89070 0.00000 0.00000 0.00000 0.00000 1.89070 A13 1.78845 0.00000 0.00000 0.00000 0.00000 1.78846 A14 1.94768 0.00000 0.00000 0.00002 0.00002 1.94770 A15 1.91675 0.00000 0.00000 0.00000 0.00000 1.91675 A16 1.81418 0.00000 0.00000 -0.00003 -0.00003 1.81415 A17 1.96402 0.00000 0.00000 0.00001 0.00001 1.96403 A18 1.94355 0.00000 0.00000 0.00000 0.00000 1.94356 A19 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A20 1.90233 0.00000 0.00000 0.00001 0.00001 1.90234 A21 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A22 1.87925 0.00000 0.00000 -0.00003 -0.00003 1.87922 A23 1.97484 0.00000 0.00000 0.00000 0.00000 1.97484 A24 1.85554 0.00000 0.00000 -0.00001 -0.00001 1.85553 A25 1.95712 0.00000 0.00000 -0.00001 -0.00001 1.95711 A26 1.87797 0.00000 0.00000 0.00003 0.00003 1.87800 A27 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 A28 1.86744 0.00000 0.00000 -0.00001 -0.00001 1.86742 D1 0.18131 0.00000 0.00000 0.00003 0.00003 0.18134 D2 2.74624 0.00000 0.00000 0.00003 0.00003 2.74627 D3 -2.77169 0.00000 0.00000 0.00006 0.00006 -2.77163 D4 -0.20676 0.00000 0.00000 0.00006 0.00006 -0.20670 D5 0.26684 0.00000 0.00000 -0.00021 -0.00021 0.26663 D6 2.51937 0.00000 0.00000 -0.00019 -0.00019 2.51918 D7 -1.85326 0.00000 0.00000 -0.00022 -0.00022 -1.85347 D8 -0.87260 0.00000 0.00000 -0.00022 -0.00022 -0.87282 D9 1.37993 0.00000 0.00000 -0.00019 -0.00019 1.37973 D10 -2.99270 0.00000 0.00000 -0.00022 -0.00022 -2.99292 D11 -3.06309 0.00000 0.00000 -0.00023 -0.00023 -3.06332 D12 -0.81057 0.00000 0.00000 -0.00020 -0.00020 -0.81077 D13 1.09999 0.00000 0.00000 -0.00023 -0.00023 1.09976 D14 -0.41229 0.00000 0.00000 0.00011 0.00011 -0.41217 D15 1.64530 0.00000 0.00000 0.00015 0.00015 1.64545 D16 -2.60271 0.00000 0.00000 0.00012 0.00012 -2.60259 D17 0.70322 0.00000 0.00000 0.00018 0.00018 0.70340 D18 2.76080 0.00000 0.00000 0.00022 0.00022 2.76102 D19 -1.48721 0.00000 0.00000 0.00019 0.00019 -1.48702 D20 2.91217 0.00000 0.00000 0.00014 0.00014 2.91231 D21 -1.31343 0.00000 0.00000 0.00017 0.00017 -1.31325 D22 0.72175 0.00000 0.00000 0.00015 0.00015 0.72189 D23 -1.07506 0.00000 0.00000 -0.00004 -0.00004 -1.07510 D24 1.06687 0.00000 0.00000 -0.00002 -0.00002 1.06685 D25 3.13720 0.00000 0.00000 -0.00005 -0.00005 3.13714 D26 2.98181 0.00000 0.00000 -0.00006 -0.00006 2.98174 D27 -1.15945 0.00000 0.00000 -0.00004 -0.00004 -1.15949 D28 0.91087 0.00000 0.00000 -0.00007 -0.00007 0.91080 D29 0.97959 0.00000 0.00000 -0.00004 -0.00004 0.97955 D30 3.12151 0.00000 0.00000 -0.00002 -0.00002 3.12150 D31 -1.09135 0.00000 0.00000 -0.00005 -0.00005 -1.09139 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000488 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-2.039571D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4674 -DE/DX = 0.0 ! ! R2 R(1,3) 2.3231 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4934 -DE/DX = 0.0 ! ! R4 R(1,13) 1.4908 -DE/DX = 0.0 ! ! R5 R(2,3) 2.0078 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0862 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0875 -DE/DX = 0.0 ! ! R8 R(6,7) 1.5296 -DE/DX = 0.0 ! ! R9 R(6,11) 1.097 -DE/DX = 0.0 ! ! R10 R(6,12) 1.1079 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0946 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0942 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0927 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0918 -DE/DX = 0.0 ! ! R15 R(13,15) 1.103 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.6676 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.8017 -DE/DX = 0.0 ! ! A3 A(3,1,6) 110.335 -DE/DX = 0.0 ! ! A4 A(3,1,13) 108.1296 -DE/DX = 0.0 ! ! A5 A(6,1,13) 118.6635 -DE/DX = 0.0 ! ! A6 A(1,2,4) 118.4147 -DE/DX = 0.0 ! ! A7 A(1,2,5) 117.9224 -DE/DX = 0.0 ! ! A8 A(3,2,4) 108.0563 -DE/DX = 0.0 ! ! A9 A(3,2,5) 108.2475 -DE/DX = 0.0 ! ! A10 A(4,2,5) 115.3806 -DE/DX = 0.0 ! ! A11 A(1,6,7) 119.2719 -DE/DX = 0.0 ! ! A12 A(1,6,11) 108.3291 -DE/DX = 0.0 ! ! A13 A(1,6,12) 102.4709 -DE/DX = 0.0 ! ! A14 A(7,6,11) 111.5936 -DE/DX = 0.0 ! ! A15 A(7,6,12) 109.8217 -DE/DX = 0.0 ! ! A16 A(11,6,12) 103.9447 -DE/DX = 0.0 ! ! A17 A(6,7,8) 112.5298 -DE/DX = 0.0 ! ! A18 A(6,7,9) 111.3573 -DE/DX = 0.0 ! ! A19 A(6,7,10) 108.9604 -DE/DX = 0.0 ! ! A20 A(8,7,9) 108.9955 -DE/DX = 0.0 ! ! A21 A(8,7,10) 107.1227 -DE/DX = 0.0 ! ! A22 A(9,7,10) 107.673 -DE/DX = 0.0 ! ! A23 A(1,13,14) 113.15 -DE/DX = 0.0 ! ! A24 A(1,13,15) 106.3145 -DE/DX = 0.0 ! ! A25 A(1,13,16) 112.1349 -DE/DX = 0.0 ! ! A26 A(14,13,15) 107.5998 -DE/DX = 0.0 ! ! A27 A(14,13,16) 110.2726 -DE/DX = 0.0 ! ! A28 A(15,13,16) 106.9964 -DE/DX = 0.0 ! ! D1 D(6,1,2,4) 10.3884 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 157.3477 -DE/DX = 0.0 ! ! D3 D(13,1,2,4) -158.8059 -DE/DX = 0.0 ! ! D4 D(13,1,2,5) -11.8466 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 15.2889 -DE/DX = 0.0 ! ! D6 D(2,1,6,11) 144.349 -DE/DX = 0.0 ! ! D7 D(2,1,6,12) -106.1839 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -49.9962 -DE/DX = 0.0 ! ! D9 D(3,1,6,11) 79.0639 -DE/DX = 0.0 ! ! D10 D(3,1,6,12) -171.4689 -DE/DX = 0.0 ! ! D11 D(13,1,6,7) -175.5023 -DE/DX = 0.0 ! ! D12 D(13,1,6,11) -46.4422 -DE/DX = 0.0 ! ! D13 D(13,1,6,12) 63.0249 -DE/DX = 0.0 ! ! D14 D(2,1,13,14) -23.6222 -DE/DX = 0.0 ! ! D15 D(2,1,13,15) 94.2687 -DE/DX = 0.0 ! ! D16 D(2,1,13,16) -149.1244 -DE/DX = 0.0 ! ! D17 D(3,1,13,14) 40.2914 -DE/DX = 0.0 ! ! D18 D(3,1,13,15) 158.1824 -DE/DX = 0.0 ! ! D19 D(3,1,13,16) -85.2107 -DE/DX = 0.0 ! ! D20 D(6,1,13,14) 166.8553 -DE/DX = 0.0 ! ! D21 D(6,1,13,15) -75.2538 -DE/DX = 0.0 ! ! D22 D(6,1,13,16) 41.3531 -DE/DX = 0.0 ! ! D23 D(1,6,7,8) -61.5961 -DE/DX = 0.0 ! ! D24 D(1,6,7,9) 61.1272 -DE/DX = 0.0 ! ! D25 D(1,6,7,10) 179.7481 -DE/DX = 0.0 ! ! D26 D(11,6,7,8) 170.8449 -DE/DX = 0.0 ! ! D27 D(11,6,7,9) -66.4317 -DE/DX = 0.0 ! ! D28 D(11,6,7,10) 52.1892 -DE/DX = 0.0 ! ! D29 D(12,6,7,8) 56.1262 -DE/DX = 0.0 ! ! D30 D(12,6,7,9) 178.8496 -DE/DX = 0.0 ! ! D31 D(12,6,7,10) -62.5295 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C5H10Br1(1+)\BESSELMAN\26-Ma r-2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq\\C5H10Br(1+)\\1,1\C,-0.1864929191,-0.0136982247,0.1339131827\ C,0.2560731443,0.0041864256,1.5328828617\Br,2.0404881447,-0.3692408229 ,0.6915981551\H,0.3180856689,0.9610425153,2.0431889955\H,-0.0080578905 ,-0.8430920697,2.1614585065\C,-0.3284352103,1.2433950696,-0.6596081954 \C,0.3155399604,2.5309482444,-0.1426052863\H,-0.0880576063,2.842092931 1,0.8260875459\H,1.4016500451,2.427697958,-0.0593488249\H,0.1123546522 ,3.3384604944,-0.8501441837\H,-0.0345508072,1.0326463353,-1.6952564919 \H,-1.4278481338,1.3689232462,-0.7143322423\C,-0.7313370274,-1.2812450 961,-0.430908587\H,-0.3864661731,-2.1708719147,0.099896825\H,-1.826824 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Job cpu time: 0 days 0 hours 5 minutes 41.3 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 26 04:37:40 2019.