Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/152785/Gau-27799.inp" -scrdir="/scratch/webmo-13362/152785/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27800. 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 4-Sep-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- C4H8Br(+1) open --------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 7 B8 2 A7 1 D6 0 H 7 B9 2 A8 1 D7 0 Br 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.47635 B2 1.46436 B3 1.09549 B4 1.09202 B5 1.11112 B6 1.46436 B7 1.09202 B8 1.09549 B9 1.11112 B10 1.96644 B11 1.09092 B12 1.09092 A1 119.05593 A2 112.27269 A3 113.84271 A4 105.3772 A5 119.05596 A6 113.84267 A7 112.27278 A8 105.37712 A9 109.99568 A10 112.12249 A11 112.12243 D1 29.95081 D2 158.76306 D3 -84.26113 D4 -177.57997 D5 -158.76217 D6 -29.94985 D7 84.26223 D8 30. D9 147.09253 D10 -87.09243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4763 estimate D2E/DX2 ! ! R2 R(1,11) 1.9664 estimate D2E/DX2 ! ! R3 R(1,12) 1.0909 estimate D2E/DX2 ! ! R4 R(1,13) 1.0909 estimate D2E/DX2 ! ! R5 R(2,3) 1.4644 estimate D2E/DX2 ! ! R6 R(2,7) 1.4644 estimate D2E/DX2 ! ! R7 R(3,4) 1.0955 estimate D2E/DX2 ! ! R8 R(3,5) 1.092 estimate D2E/DX2 ! ! R9 R(3,6) 1.1111 estimate D2E/DX2 ! ! R10 R(7,8) 1.092 estimate D2E/DX2 ! ! R11 R(7,9) 1.0955 estimate D2E/DX2 ! ! R12 R(7,10) 1.1111 estimate D2E/DX2 ! ! A1 A(2,1,11) 109.9957 estimate D2E/DX2 ! ! A2 A(2,1,12) 112.1225 estimate D2E/DX2 ! ! A3 A(2,1,13) 112.1224 estimate D2E/DX2 ! ! A4 A(11,1,12) 105.5271 estimate D2E/DX2 ! ! A5 A(11,1,13) 105.527 estimate D2E/DX2 ! ! A6 A(12,1,13) 111.1226 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.0559 estimate D2E/DX2 ! ! A8 A(1,2,7) 119.056 estimate D2E/DX2 ! ! A9 A(3,2,7) 121.8421 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.2727 estimate D2E/DX2 ! ! A11 A(2,3,5) 113.8427 estimate D2E/DX2 ! ! A12 A(2,3,6) 105.3772 estimate D2E/DX2 ! ! A13 A(4,3,5) 112.1666 estimate D2E/DX2 ! ! A14 A(4,3,6) 105.3922 estimate D2E/DX2 ! ! A15 A(5,3,6) 107.0292 estimate D2E/DX2 ! ! A16 A(2,7,8) 113.8427 estimate D2E/DX2 ! ! A17 A(2,7,9) 112.2728 estimate D2E/DX2 ! ! A18 A(2,7,10) 105.3771 estimate D2E/DX2 ! ! A19 A(8,7,9) 112.1666 estimate D2E/DX2 ! ! A20 A(8,7,10) 107.0291 estimate D2E/DX2 ! ! A21 A(9,7,10) 105.3923 estimate D2E/DX2 ! ! D1 D(11,1,2,3) 30.0 estimate D2E/DX2 ! ! D2 D(11,1,2,7) -147.58 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 147.0925 estimate D2E/DX2 ! ! D4 D(12,1,2,7) -30.4874 estimate D2E/DX2 ! ! D5 D(13,1,2,3) -87.0924 estimate D2E/DX2 ! ! D6 D(13,1,2,7) 95.3276 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 29.9508 estimate D2E/DX2 ! ! D8 D(1,2,3,5) 158.7631 estimate D2E/DX2 ! ! D9 D(1,2,3,6) -84.2611 estimate D2E/DX2 ! ! D10 D(7,2,3,4) -152.5395 estimate D2E/DX2 ! ! D11 D(7,2,3,5) -23.7272 estimate D2E/DX2 ! ! D12 D(7,2,3,6) 93.2486 estimate D2E/DX2 ! ! D13 D(1,2,7,8) -158.7622 estimate D2E/DX2 ! ! D14 D(1,2,7,9) -29.9498 estimate D2E/DX2 ! ! D15 D(1,2,7,10) 84.2622 estimate D2E/DX2 ! ! D16 D(3,2,7,8) 23.7281 estimate D2E/DX2 ! ! D17 D(3,2,7,9) 152.5404 estimate D2E/DX2 ! ! D18 D(3,2,7,10) -93.2475 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 61 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 1.476348 3 6 0 1.280065 0.000000 2.187534 4 1 0 2.069607 0.506122 1.621361 5 1 0 1.213784 0.361799 3.215740 6 1 0 1.589650 -1.065972 2.236983 7 6 0 -1.278923 -0.054051 2.187535 8 1 0 -1.227981 0.310239 3.215736 9 1 0 -2.089137 0.418266 1.621356 10 1 0 -1.543210 -1.132146 2.237001 11 35 0 1.600331 -0.923952 -0.672424 12 1 0 -0.848457 -0.549049 -0.410829 13 1 0 0.051263 1.009311 -0.410828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476348 0.000000 3 C 2.534536 1.464361 0.000000 4 H 2.677357 2.135524 1.095485 0.000000 5 H 3.456176 2.151663 1.092016 1.815298 0.000000 6 H 2.944041 2.059575 1.111119 1.755229 1.771375 7 C 2.534537 1.464361 2.559559 3.441947 2.728319 8 H 3.456174 2.151663 2.728322 3.668036 2.442309 9 H 2.677356 2.135525 3.441951 4.159672 3.668043 10 H 2.944049 2.059574 3.042217 4.014397 3.284938 11 Br 1.966443 2.834072 3.022518 2.743497 4.113440 12 H 1.090924 2.140741 3.403462 3.709215 4.270186 13 H 1.090924 2.140740 3.046333 2.908041 3.862994 6 7 8 9 10 6 H 0.000000 7 C 3.042227 0.000000 8 H 3.284959 1.092016 0.000000 9 H 4.014403 1.095486 1.815298 0.000000 10 H 3.133559 1.111118 1.771374 1.755230 0.000000 11 Br 2.912890 4.150445 4.963906 4.546993 4.288350 12 H 3.636273 2.679891 3.746249 2.569973 2.798872 13 H 3.699234 3.106706 3.908597 3.010053 3.760210 11 12 13 11 Br 0.000000 12 H 2.491094 0.000000 13 H 2.491093 1.799439 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 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 0.319780 -0.874749 0.435901 2 6 0 1.457732 0.011467 0.120797 3 6 0 1.258925 1.461971 0.150217 4 1 0 0.491178 1.761275 0.872069 5 1 0 2.182626 2.031761 0.271111 6 1 0 0.843867 1.722760 -0.846930 7 6 0 2.738402 -0.585142 -0.264291 8 1 0 3.594330 0.078421 -0.124394 9 1 0 2.895545 -1.565599 0.198418 10 1 0 2.655141 -0.783423 -1.354399 11 35 0 -1.368595 -0.012954 -0.087167 12 1 0 0.357871 -1.808298 -0.127261 13 1 0 0.231233 -1.064789 1.506489 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5834551 1.5635107 1.3654623 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 322.5239410093 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 106 RedAO= T EigKep= 7.45D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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=17181304. 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) = -2728.63906457 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.08346 -62.04571 -56.56669 -56.56227 -56.56209 Alpha occ. eigenvalues -- -10.52689 -10.45390 -10.41214 -10.40383 -8.75711 Alpha occ. eigenvalues -- -6.71252 -6.69736 -6.69695 -2.82778 -2.82370 Alpha occ. eigenvalues -- -2.82336 -2.81126 -2.81126 -1.08062 -0.97903 Alpha occ. eigenvalues -- -0.93631 -0.88475 -0.76334 -0.69493 -0.69230 Alpha occ. eigenvalues -- -0.66709 -0.63004 -0.61126 -0.59600 -0.59286 Alpha occ. eigenvalues -- -0.56305 -0.45502 -0.45209 Alpha virt. eigenvalues -- -0.33472 -0.18452 -0.09999 -0.06610 -0.06137 Alpha virt. eigenvalues -- -0.05062 -0.04327 -0.01860 -0.01786 -0.00664 Alpha virt. eigenvalues -- 0.00047 0.07102 0.09709 0.14289 0.24188 Alpha virt. eigenvalues -- 0.25257 0.26604 0.28649 0.28904 0.31042 Alpha virt. eigenvalues -- 0.32199 0.33868 0.35142 0.36478 0.37503 Alpha virt. eigenvalues -- 0.42318 0.43059 0.48246 0.51259 0.55235 Alpha virt. eigenvalues -- 0.58881 0.59438 0.62588 0.64203 0.65637 Alpha virt. eigenvalues -- 0.66830 0.71153 0.72626 0.73715 0.75519 Alpha virt. eigenvalues -- 0.76956 0.80500 0.85666 1.05038 1.13727 Alpha virt. eigenvalues -- 1.21343 1.23763 1.26800 1.41151 1.50766 Alpha virt. eigenvalues -- 1.59004 1.60762 1.66334 1.74104 1.77862 Alpha virt. eigenvalues -- 1.81408 1.89515 1.91885 1.99819 2.01392 Alpha virt. eigenvalues -- 2.06454 2.10178 2.15844 2.18342 2.31899 Alpha virt. eigenvalues -- 2.53481 2.54548 3.84591 4.03095 4.05135 Alpha virt. eigenvalues -- 4.20402 8.45898 73.11448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.230821 0.321184 -0.062520 -0.005026 0.004957 -0.004614 2 C 0.321184 4.841302 0.399287 -0.028610 -0.026200 -0.012193 3 C -0.062520 0.399287 5.211237 0.366746 0.357869 0.339249 4 H -0.005026 -0.028610 0.366746 0.424986 -0.018851 -0.014808 5 H 0.004957 -0.026200 0.357869 -0.018851 0.456084 -0.017397 6 H -0.004614 -0.012193 0.339249 -0.014808 -0.017397 0.423794 7 C -0.050238 0.376791 -0.057175 0.003254 -0.004013 0.000131 8 H 0.003702 -0.025477 -0.003535 -0.000002 0.003159 0.000271 9 H -0.002643 -0.030246 0.003396 -0.000155 -0.000009 -0.000003 10 H -0.002201 -0.014672 -0.000556 -0.000007 0.000309 -0.000837 11 Br 0.267364 -0.053062 -0.018005 0.006560 0.002022 0.000512 12 H 0.366059 -0.035755 0.004120 0.000284 -0.000052 -0.000442 13 H 0.344211 -0.019278 -0.001340 -0.000499 -0.000123 0.000395 7 8 9 10 11 12 1 C -0.050238 0.003702 -0.002643 -0.002201 0.267364 0.366059 2 C 0.376791 -0.025477 -0.030246 -0.014672 -0.053062 -0.035755 3 C -0.057175 -0.003535 0.003396 -0.000556 -0.018005 0.004120 4 H 0.003254 -0.000002 -0.000155 -0.000007 0.006560 0.000284 5 H -0.004013 0.003159 -0.000009 0.000309 0.002022 -0.000052 6 H 0.000131 0.000271 -0.000003 -0.000837 0.000512 -0.000442 7 C 5.201927 0.368611 0.367616 0.338193 0.004024 -0.002143 8 H 0.368611 0.433415 -0.018847 -0.015676 -0.000099 0.000121 9 H 0.367616 -0.018847 0.436814 -0.014827 0.000121 0.001957 10 H 0.338193 -0.015676 -0.014827 0.429961 -0.000034 -0.000187 11 Br 0.004024 -0.000099 0.000121 -0.000034 34.829796 -0.037827 12 H -0.002143 0.000121 0.001957 -0.000187 -0.037827 0.445657 13 H 0.000324 -0.000216 -0.000173 0.000301 -0.027478 -0.014988 13 1 C 0.344211 2 C -0.019278 3 C -0.001340 4 H -0.000499 5 H -0.000123 6 H 0.000395 7 C 0.000324 8 H -0.000216 9 H -0.000173 10 H 0.000301 11 Br -0.027478 12 H -0.014988 13 H 0.414082 Mulliken charges: 1 1 C -0.411058 2 C 0.306929 3 C -0.538774 4 H 0.266128 5 H 0.242244 6 H 0.285941 7 C -0.547302 8 H 0.254574 9 H 0.257001 10 H 0.280232 11 Br 0.026105 12 H 0.273197 13 H 0.304782 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.166921 2 C 0.306929 3 C 0.255540 7 C 0.244504 11 Br 0.026105 Electronic spatial extent (au): = 830.5978 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.1276 Y= -0.3242 Z= 0.2969 Tot= 7.1411 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.7610 YY= -33.7156 ZZ= -38.5544 XY= -1.2770 XZ= -1.0820 YZ= -0.7050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2494 YY= -1.7053 ZZ= -6.5441 XY= -1.2770 XZ= -1.0820 YZ= -0.7050 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0273 YYY= 1.3550 ZZZ= -1.4279 XYY= -1.8563 XXY= -0.7119 XXZ= -7.3161 XZZ= -8.2406 YZZ= -1.7265 YYZ= -0.0347 XYZ= 1.6871 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -541.9157 YYYY= -180.2534 ZZZZ= -63.7745 XXXY= -13.9583 XXXZ= -3.7951 YYYX= 2.6562 YYYZ= -0.1437 ZZZX= -2.8086 ZZZY= -2.9029 XXYY= -128.9017 XXZZ= -122.6529 YYZZ= -40.7371 XXYZ= 3.0411 YYXZ= 1.6920 ZZXY= -3.1559 N-N= 3.225239410093D+02 E-N=-7.127808085800D+03 KE= 2.711384153466D+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 0.007063076 -0.020979329 0.000462024 2 6 0.005115515 0.007448832 0.002567267 3 6 -0.004947743 0.002194932 0.008151241 4 1 0.000968931 -0.002294126 -0.001089777 5 1 -0.002292688 -0.000019029 0.000433938 6 1 0.001264955 0.001969487 -0.001002122 7 6 0.000121534 0.000033509 -0.000899160 8 1 0.000529938 0.000001980 -0.000090523 9 1 -0.001218633 -0.000457335 -0.000191484 10 1 -0.000232072 0.000151553 -0.000266866 11 35 0.000941143 -0.000052979 -0.008885221 12 1 -0.004633743 0.005761768 -0.000783617 13 1 -0.002680214 0.006240737 0.001594301 ------------------------------------------------------------------- Cartesian Forces: Max 0.020979329 RMS 0.004751031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025153688 RMS 0.005590386 Search for a local minimum. Step number 1 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01079 0.01189 0.01237 0.01237 0.06888 Eigenvalues --- 0.06888 0.07364 0.07612 0.08165 0.08165 Eigenvalues --- 0.15355 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22375 Eigenvalues --- 0.24977 0.24979 0.32482 0.32482 0.34186 Eigenvalues --- 0.34186 0.34581 0.34581 0.34706 0.34706 Eigenvalues --- 0.34991 0.36424 0.36424 RFO step: Lambda=-8.56219501D-03 EMin= 1.07881631D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09590812 RMS(Int)= 0.00541199 Iteration 2 RMS(Cart)= 0.00559925 RMS(Int)= 0.00114104 Iteration 3 RMS(Cart)= 0.00002437 RMS(Int)= 0.00114098 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00114098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78989 0.00761 0.00000 0.02124 0.02124 2.81113 R2 3.71604 0.00383 0.00000 0.02360 0.02360 3.73964 R3 2.06155 0.00100 0.00000 0.00281 0.00281 2.06436 R4 2.06155 0.00505 0.00000 0.01420 0.01420 2.07575 R5 2.76724 -0.00122 0.00000 -0.00328 -0.00328 2.76396 R6 2.76724 0.00000 0.00000 0.00001 0.00001 2.76725 R7 2.07017 0.00020 0.00000 0.00058 0.00058 2.07075 R8 2.06361 0.00054 0.00000 0.00152 0.00152 2.06513 R9 2.09971 -0.00158 0.00000 -0.00474 -0.00474 2.09497 R10 2.06361 -0.00006 0.00000 -0.00016 -0.00016 2.06345 R11 2.07017 0.00080 0.00000 0.00228 0.00228 2.07245 R12 2.09971 -0.00010 0.00000 -0.00031 -0.00031 2.09940 A1 1.91979 0.02515 0.00000 0.12309 0.12229 2.04207 A2 1.95691 -0.00227 0.00000 -0.01193 -0.01571 1.94120 A3 1.95691 -0.01101 0.00000 -0.07415 -0.07523 1.88168 A4 1.84179 -0.00462 0.00000 0.02136 0.01845 1.86024 A5 1.84179 -0.00472 0.00000 -0.00021 0.00154 1.84334 A6 1.93946 -0.00148 0.00000 -0.04702 -0.05118 1.88828 A7 2.07792 0.01784 0.00000 0.06940 0.06927 2.14719 A8 2.07792 -0.01024 0.00000 -0.03929 -0.03943 2.03849 A9 2.12655 -0.00757 0.00000 -0.02896 -0.02911 2.09744 A10 1.95953 0.00089 0.00000 0.00528 0.00530 1.96483 A11 1.98693 -0.00294 0.00000 -0.01498 -0.01495 1.97198 A12 1.83918 0.00155 0.00000 0.00695 0.00697 1.84614 A13 1.95768 0.00201 0.00000 0.01541 0.01543 1.97311 A14 1.83944 -0.00226 0.00000 -0.01886 -0.01885 1.82059 A15 1.86801 0.00075 0.00000 0.00510 0.00512 1.87314 A16 1.98693 -0.00092 0.00000 -0.00485 -0.00485 1.98208 A17 1.95953 0.00129 0.00000 0.00825 0.00825 1.96778 A18 1.83918 -0.00003 0.00000 -0.00130 -0.00130 1.83787 A19 1.95768 0.00010 0.00000 0.00230 0.00230 1.95998 A20 1.86801 0.00025 0.00000 0.00047 0.00047 1.86848 A21 1.83944 -0.00076 0.00000 -0.00573 -0.00572 1.83372 D1 0.52360 -0.00049 0.00000 0.05192 0.05044 0.57404 D2 -2.57576 -0.00091 0.00000 0.02256 0.02057 -2.55519 D3 2.56725 0.00854 0.00000 0.15023 0.14984 2.71709 D4 -0.53211 0.00812 0.00000 0.12087 0.11997 -0.41214 D5 -1.52005 -0.00400 0.00000 0.01880 0.02143 -1.49862 D6 1.66378 -0.00442 0.00000 -0.01057 -0.00844 1.65535 D7 0.52274 -0.00111 0.00000 -0.03030 -0.03062 0.49212 D8 2.77094 -0.00008 0.00000 -0.01713 -0.01744 2.75349 D9 -1.47063 0.00025 0.00000 -0.01450 -0.01483 -1.48547 D10 -2.66232 -0.00072 0.00000 -0.00026 0.00007 -2.66224 D11 -0.41412 0.00031 0.00000 0.01292 0.01325 -0.40087 D12 1.62750 0.00064 0.00000 0.01555 0.01586 1.64336 D13 -2.77092 0.00039 0.00000 0.01741 0.01681 -2.75411 D14 -0.52272 0.00088 0.00000 0.02377 0.02317 -0.49955 D15 1.47065 0.00060 0.00000 0.02025 0.01964 1.49029 D16 0.41413 -0.00068 0.00000 -0.01526 -0.01466 0.39948 D17 2.66233 -0.00019 0.00000 -0.00890 -0.00830 2.65404 D18 -1.62748 -0.00047 0.00000 -0.01243 -0.01183 -1.63930 Item Value Threshold Converged? Maximum Force 0.025154 0.000450 NO RMS Force 0.005590 0.000300 NO Maximum Displacement 0.479067 0.001800 NO RMS Displacement 0.097553 0.001200 NO Predicted change in Energy=-4.577203D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015753 -0.040730 -0.011028 2 6 0 0.043182 -0.022808 1.476199 3 6 0 1.283603 0.017116 2.250174 4 1 0 2.100444 0.509507 1.710651 5 1 0 1.143145 0.406198 3.261679 6 1 0 1.613863 -1.036915 2.344843 7 6 0 -1.250625 -0.063329 2.160886 8 1 0 -1.217767 0.327949 3.179774 9 1 0 -2.057847 0.384672 1.568921 10 1 0 -1.510059 -1.141095 2.233934 11 35 0 1.502949 -0.972050 -0.925935 12 1 0 -0.908573 -0.487699 -0.384130 13 1 0 0.058923 0.999751 -0.360454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487588 0.000000 3 C 2.593033 1.462626 0.000000 4 H 2.759144 2.137909 1.095793 0.000000 5 H 3.490181 2.140538 1.092820 1.825590 0.000000 6 H 3.016034 2.061551 1.108610 1.740800 1.773342 7 C 2.514246 1.464368 2.537076 3.429361 2.676254 8 H 3.440743 2.148299 2.686564 3.633430 2.363628 9 H 2.641406 2.142186 3.429940 4.162578 3.621084 10 H 2.928952 2.058467 3.024279 4.004254 3.238807 11 Br 1.978930 2.966856 3.333801 3.082791 4.423250 12 H 1.092413 2.140744 3.464106 3.799567 4.277911 13 H 1.098437 2.102182 3.046439 2.949173 3.827230 6 7 8 9 10 6 H 0.000000 7 C 3.031006 0.000000 8 H 3.252398 1.091931 0.000000 9 H 4.013031 1.096693 1.817636 0.000000 10 H 3.127626 1.110955 1.771479 1.752221 0.000000 11 Br 3.273301 4.235140 5.094031 4.554588 4.369390 12 H 3.756543 2.602728 3.669100 2.428223 2.764592 13 H 3.726188 3.033514 3.822888 2.929424 3.711573 11 12 13 11 Br 0.000000 12 H 2.518648 0.000000 13 H 2.508582 1.774576 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 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 0.300280 -0.777992 0.429803 2 6 0 1.515297 0.015847 0.103504 3 6 0 1.537075 1.478303 0.108410 4 1 0 0.809336 1.907536 0.806205 5 1 0 2.541988 1.889733 0.231417 6 1 0 1.173541 1.788517 -0.891904 7 6 0 2.720959 -0.737053 -0.248482 8 1 0 3.645096 -0.173520 -0.104554 9 1 0 2.757715 -1.724915 0.226400 10 1 0 2.630903 -0.942872 -1.336484 11 35 0 -1.445866 0.001504 -0.079632 12 1 0 0.342876 -1.770755 -0.024040 13 1 0 0.262210 -0.900990 1.520668 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4551030 1.4372319 1.2613981 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 314.3454832489 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 106 RedAO= T EigKep= 7.49D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/152785/Gau-27800.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999527 0.020865 -0.003138 0.022370 Ang= 3.52 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=17180860. 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) = -2728.64127303 A.U. after 14 cycles NFock= 14 Conv=0.62D-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 0.003726458 -0.011867385 0.001340489 2 6 0.002335117 0.002288457 -0.005278158 3 6 -0.001071811 0.000182356 -0.002948942 4 1 0.000776071 -0.000452172 -0.001073628 5 1 0.000310359 -0.000150412 -0.000925012 6 1 0.000711561 -0.001124173 -0.000674000 7 6 -0.001561437 0.000647559 0.000421825 8 1 -0.000506556 0.000239090 -0.000201895 9 1 -0.000405689 -0.000404877 0.000338273 10 1 0.000095108 -0.000119140 -0.000402610 11 35 -0.003934889 0.005496979 0.008010051 12 1 -0.000668586 0.002145643 -0.000153355 13 1 0.000194295 0.003118075 0.001546963 ------------------------------------------------------------------- Cartesian Forces: Max 0.011867385 RMS 0.002957868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010742237 RMS 0.003397949 Search for a local minimum. Step number 2 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.21D-03 DEPred=-4.58D-03 R= 4.82D-01 Trust test= 4.82D-01 RLast= 2.78D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01130 0.01217 0.01236 0.01237 0.05919 Eigenvalues --- 0.06860 0.06903 0.07806 0.08169 0.08184 Eigenvalues --- 0.15041 0.15810 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16102 0.23613 Eigenvalues --- 0.24912 0.30346 0.32482 0.32522 0.34180 Eigenvalues --- 0.34190 0.34524 0.34581 0.34584 0.34707 Eigenvalues --- 0.36304 0.36421 0.42602 RFO step: Lambda=-1.30576812D-03 EMin= 1.13048826D-02 Quartic linear search produced a step of -0.32118. Iteration 1 RMS(Cart)= 0.05279127 RMS(Int)= 0.00185641 Iteration 2 RMS(Cart)= 0.00202770 RMS(Int)= 0.00045665 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00045665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81113 -0.01071 -0.00682 -0.01119 -0.01801 2.79312 R2 3.73964 -0.00925 -0.00758 -0.03087 -0.03845 3.70119 R3 2.06436 -0.00026 -0.00090 0.00076 -0.00014 2.06422 R4 2.07575 0.00247 -0.00456 0.01124 0.00668 2.08242 R5 2.76396 -0.00240 0.00105 -0.00595 -0.00490 2.75906 R6 2.76725 0.00216 0.00000 0.00404 0.00403 2.77129 R7 2.07075 0.00090 -0.00019 0.00205 0.00187 2.07262 R8 2.06513 -0.00095 -0.00049 -0.00119 -0.00167 2.06346 R9 2.09497 0.00123 0.00152 0.00044 0.00196 2.09693 R10 2.06345 -0.00012 0.00005 -0.00030 -0.00025 2.06320 R11 2.07245 -0.00005 -0.00073 0.00092 0.00019 2.07264 R12 2.09940 0.00007 0.00010 0.00000 0.00010 2.09950 A1 2.04207 -0.01074 -0.03928 0.01853 -0.02082 2.02126 A2 1.94120 0.00438 0.00505 0.01828 0.02456 1.96576 A3 1.88168 -0.00290 0.02416 -0.05230 -0.02812 1.85356 A4 1.86024 0.00595 -0.00593 0.03367 0.02864 1.88888 A5 1.84334 0.00353 -0.00050 -0.00658 -0.00842 1.83491 A6 1.88828 0.00032 0.01644 -0.01533 0.00256 1.89084 A7 2.14719 -0.00976 -0.02225 0.00382 -0.01861 2.12858 A8 2.03849 0.00348 0.01266 -0.00813 0.00436 2.04285 A9 2.09744 0.00627 0.00935 0.00399 0.01315 2.11059 A10 1.96483 -0.00062 -0.00170 -0.00101 -0.00272 1.96211 A11 1.97198 0.00069 0.00480 -0.00215 0.00264 1.97462 A12 1.84614 -0.00033 -0.00224 0.00103 -0.00122 1.84492 A13 1.97311 0.00031 -0.00496 0.00855 0.00359 1.97670 A14 1.82059 -0.00053 0.00606 -0.01279 -0.00676 1.81383 A15 1.87314 0.00038 -0.00165 0.00529 0.00363 1.87677 A16 1.98208 0.00058 0.00156 0.00097 0.00253 1.98461 A17 1.96778 0.00071 -0.00265 0.00629 0.00364 1.97142 A18 1.83787 -0.00068 0.00042 -0.00375 -0.00333 1.83454 A19 1.95998 -0.00061 -0.00074 -0.00109 -0.00184 1.95814 A20 1.86848 0.00021 -0.00015 0.00153 0.00139 1.86986 A21 1.83372 -0.00033 0.00184 -0.00497 -0.00313 1.83059 D1 0.57404 -0.00350 -0.01620 -0.10879 -0.12405 0.44999 D2 -2.55519 -0.00314 -0.00661 -0.07926 -0.08508 -2.64027 D3 2.71709 -0.00007 -0.04813 -0.03228 -0.08005 2.63704 D4 -0.41214 0.00029 -0.03853 -0.00275 -0.04108 -0.45321 D5 -1.49862 0.00106 -0.00688 -0.07262 -0.08057 -1.57918 D6 1.65535 0.00143 0.00271 -0.04309 -0.04160 1.61375 D7 0.49212 -0.00045 0.00984 0.00297 0.01286 0.50498 D8 2.75349 0.00004 0.00560 0.01217 0.01782 2.77132 D9 -1.48547 0.00067 0.00476 0.01806 0.02288 -1.46259 D10 -2.66224 -0.00085 -0.00002 -0.02760 -0.02767 -2.68992 D11 -0.40087 -0.00036 -0.00426 -0.01840 -0.02271 -0.42358 D12 1.64336 0.00027 -0.00509 -0.01251 -0.01766 1.62570 D13 -2.75411 -0.00017 -0.00540 -0.01138 -0.01680 -2.77091 D14 -0.49955 0.00012 -0.00744 -0.00636 -0.01382 -0.51337 D15 1.49029 -0.00032 -0.00631 -0.01139 -0.01772 1.47258 D16 0.39948 0.00030 0.00471 0.01726 0.02198 0.42146 D17 2.65404 0.00059 0.00266 0.02228 0.02497 2.67900 D18 -1.63930 0.00015 0.00380 0.01725 0.02107 -1.61824 Item Value Threshold Converged? Maximum Force 0.010742 0.000450 NO RMS Force 0.003398 0.000300 NO Maximum Displacement 0.189657 0.001800 NO RMS Displacement 0.052640 0.001200 NO Predicted change in Energy=-8.559601D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009418 -0.060061 -0.001263 2 6 0 0.033678 -0.012094 1.475817 3 6 0 1.284860 -0.000661 2.228219 4 1 0 2.105704 0.463227 1.667904 5 1 0 1.174026 0.397076 3.239082 6 1 0 1.590586 -1.063501 2.318874 7 6 0 -1.260231 -0.043072 2.165358 8 1 0 -1.225473 0.353290 3.182076 9 1 0 -2.070398 0.401685 1.574782 10 1 0 -1.521513 -1.120149 2.242676 11 35 0 1.574767 -0.871688 -0.853908 12 1 0 -0.885027 -0.551094 -0.391203 13 1 0 0.006595 0.987610 -0.342900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478058 0.000000 3 C 2.569215 1.460033 0.000000 4 H 2.730268 2.134507 1.096782 0.000000 5 H 3.473488 2.139373 1.091935 1.827840 0.000000 6 H 2.981613 2.059166 1.109647 1.737817 1.775835 7 C 2.511283 1.466501 2.546221 3.439959 2.696706 8 H 3.439398 2.151809 2.708670 3.660812 2.400576 9 H 2.650049 2.146658 3.441891 4.177593 3.646396 10 H 2.915956 2.057784 3.021455 3.999268 3.249728 11 Br 1.958586 2.922581 3.215936 2.902315 4.303827 12 H 1.092337 2.149490 3.445687 3.770046 4.279918 13 H 1.101970 2.075542 3.036658 2.953738 3.813426 6 7 8 9 10 6 H 0.000000 7 C 3.031832 0.000000 8 H 3.268425 1.091799 0.000000 9 H 4.012885 1.096794 1.816489 0.000000 10 H 3.113548 1.111009 1.772324 1.750238 0.000000 11 Br 3.178615 4.223717 5.062715 4.561496 4.386060 12 H 3.706176 2.633414 3.701640 2.485556 2.768801 13 H 3.714987 2.993078 3.787586 2.886991 3.669192 11 12 13 11 Br 0.000000 12 H 2.523383 0.000000 13 H 2.485413 1.779026 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 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 0.306445 -0.820589 0.360068 2 6 0 1.495578 0.019568 0.105600 3 6 0 1.426224 1.477951 0.107726 4 1 0 0.638547 1.858313 0.769406 5 1 0 2.395201 1.953341 0.273286 6 1 0 1.082855 1.763831 -0.907994 7 6 0 2.746151 -0.675064 -0.217169 8 1 0 3.640547 -0.075326 -0.037181 9 1 0 2.814323 -1.668753 0.242062 10 1 0 2.696251 -0.868559 -1.310059 11 35 0 -1.421575 -0.005443 -0.070680 12 1 0 0.361448 -1.789635 -0.141055 13 1 0 0.279555 -0.993918 1.447989 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6339543 1.4793434 1.2909760 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 317.6502671250 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 106 RedAO= T EigKep= 7.48D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/152785/Gau-27800.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.008762 0.001642 -0.009579 Ang= -1.50 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=17180957. 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 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2728.64256172 A.U. after 13 cycles NFock= 13 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 0.006005512 -0.004766983 0.000520035 2 6 -0.000637639 -0.003138917 -0.002090783 3 6 -0.000876444 0.002233636 -0.000423697 4 1 0.000300094 -0.000363713 -0.000323352 5 1 0.000302078 -0.000064556 -0.000192814 6 1 0.000116601 -0.000599956 -0.000793628 7 6 -0.001188090 0.001264005 0.000429486 8 1 -0.000302772 0.000387846 -0.000122623 9 1 0.000048096 -0.000081973 0.000269464 10 1 0.000536068 0.000128817 -0.000058710 11 35 -0.001486807 0.001412563 0.001848575 12 1 -0.001165273 0.001826028 0.000286241 13 1 -0.001651425 0.001763201 0.000651805 ------------------------------------------------------------------- Cartesian Forces: Max 0.006005512 RMS 0.001629766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003457280 RMS 0.001104540 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.29D-03 DEPred=-8.56D-04 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 5.0454D-01 6.6526D-01 Trust test= 1.51D+00 RLast= 2.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00792 0.01231 0.01236 0.01360 0.05453 Eigenvalues --- 0.06824 0.06900 0.08097 0.08170 0.08360 Eigenvalues --- 0.14676 0.15782 0.15945 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16023 0.16362 0.23826 Eigenvalues --- 0.25084 0.28308 0.32478 0.32498 0.34133 Eigenvalues --- 0.34193 0.34218 0.34581 0.34585 0.34707 Eigenvalues --- 0.36289 0.36425 0.37004 RFO step: Lambda=-6.08235062D-04 EMin= 7.91923115D-03 Quartic linear search produced a step of 0.24377. Iteration 1 RMS(Cart)= 0.03526100 RMS(Int)= 0.00086732 Iteration 2 RMS(Cart)= 0.00090917 RMS(Int)= 0.00017110 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00017110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79312 -0.00334 -0.00439 -0.00881 -0.01320 2.77992 R2 3.70119 -0.00259 -0.00937 -0.01684 -0.02621 3.67498 R3 2.06422 0.00003 -0.00004 0.00047 0.00043 2.06465 R4 2.08242 0.00149 0.00163 0.00692 0.00855 2.09097 R5 2.75906 -0.00102 -0.00119 -0.00376 -0.00495 2.75411 R6 2.77129 0.00101 0.00098 0.00339 0.00437 2.77566 R7 2.07262 0.00024 0.00046 0.00086 0.00131 2.07393 R8 2.06346 -0.00024 -0.00041 -0.00061 -0.00102 2.06244 R9 2.09693 0.00055 0.00048 0.00153 0.00200 2.09893 R10 2.06320 0.00002 -0.00006 0.00007 0.00001 2.06322 R11 2.07264 -0.00022 0.00005 -0.00059 -0.00054 2.07210 R12 2.09950 -0.00025 0.00002 -0.00107 -0.00105 2.09845 A1 2.02126 -0.00114 -0.00507 0.01170 0.00630 2.02755 A2 1.96576 0.00018 0.00599 -0.00084 0.00479 1.97055 A3 1.85356 -0.00189 -0.00686 -0.02799 -0.03510 1.81846 A4 1.88888 0.00195 0.00698 0.02392 0.03053 1.91941 A5 1.83491 0.00153 -0.00205 0.01044 0.00816 1.84308 A6 1.89084 -0.00065 0.00062 -0.02060 -0.02025 1.87059 A7 2.12858 -0.00346 -0.00454 -0.00815 -0.01316 2.11542 A8 2.04285 0.00181 0.00106 0.00557 0.00616 2.04901 A9 2.11059 0.00168 0.00321 0.00543 0.00816 2.11875 A10 1.96211 -0.00012 -0.00066 -0.00056 -0.00126 1.96085 A11 1.97462 0.00074 0.00064 0.00651 0.00714 1.98176 A12 1.84492 -0.00091 -0.00030 -0.00837 -0.00869 1.83624 A13 1.97670 -0.00002 0.00087 0.00366 0.00451 1.98121 A14 1.81383 -0.00024 -0.00165 -0.00821 -0.00991 1.80392 A15 1.87677 0.00041 0.00088 0.00492 0.00582 1.88258 A16 1.98461 0.00030 0.00062 0.00172 0.00233 1.98694 A17 1.97142 0.00026 0.00089 0.00268 0.00357 1.97499 A18 1.83454 -0.00071 -0.00081 -0.00565 -0.00646 1.82809 A19 1.95814 -0.00037 -0.00045 -0.00282 -0.00328 1.95486 A20 1.86986 0.00024 0.00034 0.00203 0.00237 1.87223 A21 1.83059 0.00025 -0.00076 0.00184 0.00108 1.83167 D1 0.44999 -0.00051 -0.03024 -0.00132 -0.03169 0.41830 D2 -2.64027 -0.00114 -0.02074 -0.06434 -0.08503 -2.72529 D3 2.63704 0.00141 -0.01951 0.04143 0.02183 2.65887 D4 -0.45321 0.00078 -0.01001 -0.02159 -0.03151 -0.48472 D5 -1.57918 -0.00047 -0.01964 -0.00180 -0.02150 -1.60068 D6 1.61375 -0.00111 -0.01014 -0.06481 -0.07484 1.53891 D7 0.50498 -0.00074 0.00314 -0.03427 -0.03104 0.47394 D8 2.77132 -0.00021 0.00434 -0.02379 -0.01936 2.75196 D9 -1.46259 0.00012 0.00558 -0.01956 -0.01394 -1.47653 D10 -2.68992 -0.00008 -0.00675 0.03115 0.02434 -2.66558 D11 -0.42358 0.00045 -0.00554 0.04163 0.03603 -0.38756 D12 1.62570 0.00077 -0.00431 0.04585 0.04145 1.66715 D13 -2.77091 0.00043 -0.00410 0.04903 0.04510 -2.72582 D14 -0.51337 0.00042 -0.00337 0.04904 0.04584 -0.46753 D15 1.47258 0.00042 -0.00432 0.04923 0.04507 1.51765 D16 0.42146 -0.00004 0.00536 -0.01287 -0.00768 0.41377 D17 2.67900 -0.00005 0.00609 -0.01287 -0.00694 2.67206 D18 -1.61824 -0.00004 0.00514 -0.01268 -0.00771 -1.62595 Item Value Threshold Converged? Maximum Force 0.003457 0.000450 NO RMS Force 0.001105 0.000300 NO Maximum Displacement 0.127464 0.001800 NO RMS Displacement 0.035239 0.001200 NO Predicted change in Energy=-3.763935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017841 -0.084352 0.005697 2 6 0 0.031067 -0.044156 1.476159 3 6 0 1.284318 -0.013959 2.219460 4 1 0 2.100443 0.440243 1.643181 5 1 0 1.183875 0.392921 3.227183 6 1 0 1.594822 -1.076497 2.310408 7 6 0 -1.266823 -0.033087 2.163744 8 1 0 -1.231531 0.397975 3.166232 9 1 0 -2.071873 0.400158 1.558335 10 1 0 -1.536864 -1.104458 2.274876 11 35 0 1.610508 -0.804237 -0.846999 12 1 0 -0.873644 -0.569797 -0.398405 13 1 0 -0.025146 0.979812 -0.294358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471071 0.000000 3 C 2.551404 1.457411 0.000000 4 H 2.700701 2.131867 1.097477 0.000000 5 H 3.459103 2.141515 1.091397 1.830683 0.000000 6 H 2.963598 2.051105 1.110707 1.732439 1.780040 7 C 2.512002 1.468813 2.551822 3.439987 2.705237 8 H 3.432571 2.155453 2.719479 3.663812 2.416180 9 H 2.648082 2.150935 3.445664 4.173371 3.658551 10 H 2.933751 2.054409 3.025116 4.001892 3.248300 11 Br 1.944715 2.910227 3.183411 2.826617 4.267805 12 H 1.092566 2.146810 3.437873 3.746125 4.278446 13 H 1.106492 2.046070 3.003591 2.926316 3.769274 6 7 8 9 10 6 H 0.000000 7 C 3.049463 0.000000 8 H 3.300723 1.091806 0.000000 9 H 4.023776 1.096506 1.814252 0.000000 10 H 3.132012 1.110454 1.773428 1.750295 0.000000 11 Br 3.169162 4.235361 5.062462 4.560278 4.443218 12 H 3.699694 2.647122 3.710970 2.491063 2.805736 13 H 3.692900 2.934279 3.710738 2.820915 3.637366 11 12 13 11 Br 0.000000 12 H 2.535195 0.000000 13 H 2.482661 1.769763 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 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 0.308292 -0.824130 0.308352 2 6 0 1.488452 0.022332 0.074310 3 6 0 1.392168 1.476308 0.101316 4 1 0 0.573076 1.828466 0.741260 5 1 0 2.343762 1.972686 0.299366 6 1 0 1.062937 1.765527 -0.919287 7 6 0 2.765656 -0.655258 -0.184597 8 1 0 3.642592 -0.049733 0.052814 9 1 0 2.822510 -1.654233 0.263893 10 1 0 2.774361 -0.832521 -1.280777 11 35 0 -1.418412 -0.009667 -0.061861 12 1 0 0.376692 -1.795478 -0.187133 13 1 0 0.321089 -1.011880 1.398724 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7891651 1.4862509 1.2944007 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 318.7922955109 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 106 RedAO= T EigKep= 7.47D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/152785/Gau-27800.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002406 0.000763 -0.003689 Ang= -0.51 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=17180999. 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) = -2728.64289703 A.U. after 12 cycles NFock= 12 Conv=0.66D-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 0.002711977 -0.001384479 -0.000315661 2 6 -0.001472553 0.003958375 0.000183286 3 6 -0.000202193 -0.000814315 0.000962876 4 1 -0.000302037 0.000013866 0.000021468 5 1 0.000159674 -0.000254408 0.000019374 6 1 0.000533207 -0.000290863 -0.000002478 7 6 -0.000338283 -0.001044712 -0.000406746 8 1 0.000264608 0.000114675 -0.000075057 9 1 0.000418957 -0.000087299 -0.000110307 10 1 -0.000089285 -0.000019191 0.000652727 11 35 -0.000356214 -0.000390542 -0.000856629 12 1 -0.000288084 0.000033514 -0.000492407 13 1 -0.001039773 0.000165381 0.000419555 ------------------------------------------------------------------- Cartesian Forces: Max 0.003958375 RMS 0.000935601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002517987 RMS 0.000590043 Search for a local minimum. Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.35D-04 DEPred=-3.76D-04 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 8.4853D-01 5.3301D-01 Trust test= 8.91D-01 RLast= 1.78D-01 DXMaxT set to 5.33D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00712 0.01200 0.01250 0.01633 0.04960 Eigenvalues --- 0.06830 0.06846 0.08085 0.08216 0.08545 Eigenvalues --- 0.14247 0.15781 0.15932 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.16277 0.16617 0.23727 Eigenvalues --- 0.25378 0.29330 0.32460 0.32498 0.34135 Eigenvalues --- 0.34196 0.34312 0.34581 0.34589 0.34720 Eigenvalues --- 0.36274 0.36422 0.40009 RFO step: Lambda=-1.98313035D-04 EMin= 7.12081434D-03 Quartic linear search produced a step of -0.07085. Iteration 1 RMS(Cart)= 0.01814090 RMS(Int)= 0.00021251 Iteration 2 RMS(Cart)= 0.00025751 RMS(Int)= 0.00004083 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77992 0.00128 0.00094 -0.00193 -0.00099 2.77893 R2 3.67498 0.00022 0.00186 -0.01053 -0.00867 3.66631 R3 2.06465 0.00041 -0.00003 0.00137 0.00134 2.06599 R4 2.09097 0.00009 -0.00061 0.00426 0.00365 2.09462 R5 2.75411 0.00065 0.00035 -0.00051 -0.00016 2.75395 R6 2.77566 -0.00021 -0.00031 0.00131 0.00100 2.77666 R7 2.07393 -0.00023 -0.00009 0.00000 -0.00010 2.07383 R8 2.06244 -0.00010 0.00007 -0.00074 -0.00067 2.06177 R9 2.09893 0.00043 -0.00014 0.00203 0.00188 2.10082 R10 2.06322 -0.00001 0.00000 -0.00005 -0.00005 2.06316 R11 2.07210 -0.00029 0.00004 -0.00092 -0.00088 2.07121 R12 2.09845 0.00011 0.00007 -0.00003 0.00004 2.09850 A1 2.02755 0.00252 -0.00045 0.01579 0.01531 2.04286 A2 1.97055 -0.00027 -0.00034 0.00046 0.00001 1.97056 A3 1.81846 -0.00100 0.00249 -0.02232 -0.01985 1.79861 A4 1.91941 -0.00128 -0.00216 0.00742 0.00516 1.92457 A5 1.84308 0.00029 -0.00058 0.00918 0.00867 1.85175 A6 1.87059 -0.00041 0.00143 -0.01463 -0.01331 1.85727 A7 2.11542 0.00057 0.00093 -0.00194 -0.00108 2.11434 A8 2.04901 0.00009 -0.00044 0.00154 0.00103 2.05004 A9 2.11875 -0.00066 -0.00058 0.00044 -0.00021 2.11855 A10 1.96085 -0.00043 0.00009 -0.00358 -0.00349 1.95736 A11 1.98176 0.00033 -0.00051 0.00438 0.00387 1.98564 A12 1.83624 0.00051 0.00062 0.00053 0.00113 1.83737 A13 1.98121 0.00002 -0.00032 0.00209 0.00178 1.98298 A14 1.80392 -0.00018 0.00070 -0.00611 -0.00541 1.79851 A15 1.88258 -0.00025 -0.00041 0.00178 0.00136 1.88395 A16 1.98694 -0.00049 -0.00017 -0.00300 -0.00317 1.98378 A17 1.97499 -0.00040 -0.00025 -0.00069 -0.00094 1.97404 A18 1.82809 0.00072 0.00046 0.00276 0.00322 1.83130 A19 1.95486 0.00035 0.00023 -0.00035 -0.00013 1.95473 A20 1.87223 -0.00024 -0.00017 -0.00072 -0.00088 1.87135 A21 1.83167 0.00015 -0.00008 0.00277 0.00270 1.83436 D1 0.41830 0.00000 0.00225 -0.04436 -0.04217 0.37613 D2 -2.72529 0.00044 0.00602 -0.02189 -0.01594 -2.74124 D3 2.65887 0.00023 -0.00155 -0.01849 -0.02004 2.63883 D4 -0.48472 0.00066 0.00223 0.00397 0.00618 -0.47854 D5 -1.60068 -0.00098 0.00152 -0.04891 -0.04730 -1.64798 D6 1.53891 -0.00055 0.00530 -0.02645 -0.02107 1.51784 D7 0.47394 0.00039 0.00220 0.02413 0.02632 0.50026 D8 2.75196 0.00032 0.00137 0.02780 0.02915 2.78111 D9 -1.47653 0.00052 0.00099 0.03265 0.03363 -1.44290 D10 -2.66558 -0.00006 -0.00172 0.00077 -0.00094 -2.66652 D11 -0.38756 -0.00013 -0.00255 0.00443 0.00189 -0.38566 D12 1.66715 0.00007 -0.00294 0.00928 0.00637 1.67351 D13 -2.72582 0.00007 -0.00320 0.01314 0.00992 -2.71590 D14 -0.46753 -0.00025 -0.00325 0.00925 0.00598 -0.46155 D15 1.51765 0.00016 -0.00319 0.01383 0.01061 1.52826 D16 0.41377 0.00051 0.00054 0.03564 0.03621 0.44998 D17 2.67206 0.00019 0.00049 0.03176 0.03227 2.70434 D18 -1.62595 0.00060 0.00055 0.03633 0.03690 -1.58904 Item Value Threshold Converged? Maximum Force 0.002518 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.055369 0.001800 NO RMS Displacement 0.018140 0.001200 NO Predicted change in Energy=-1.019884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023944 -0.092676 0.006508 2 6 0 0.032119 -0.035283 1.475909 3 6 0 1.283502 -0.020465 2.222647 4 1 0 2.101358 0.435685 1.650475 5 1 0 1.186423 0.372776 3.235717 6 1 0 1.592831 -1.085679 2.296943 7 6 0 -1.267806 -0.025144 2.160793 8 1 0 -1.236314 0.427275 3.153924 9 1 0 -2.074647 0.389934 1.545961 10 1 0 -1.528465 -1.096152 2.295545 11 35 0 1.618754 -0.780098 -0.858432 12 1 0 -0.866381 -0.583813 -0.395189 13 1 0 -0.048327 0.974207 -0.285287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470544 0.000000 3 C 2.550092 1.457325 0.000000 4 H 2.701378 2.129328 1.097425 0.000000 5 H 3.463494 2.143794 1.091042 1.831408 0.000000 6 H 2.948483 2.052621 1.111705 1.729471 1.781448 7 C 2.512792 1.469344 2.552062 3.438612 2.708697 8 H 3.429989 2.153744 2.723457 3.660667 2.424730 9 H 2.647057 2.150390 3.450144 4.177563 3.672893 10 H 2.942215 2.057345 3.011573 3.992275 3.226808 11 Br 1.940127 2.919129 3.191001 2.829426 4.275288 12 H 1.093277 2.146904 3.434009 3.745877 4.279316 13 H 1.108425 2.031589 3.008799 2.942503 3.779391 6 7 8 9 10 6 H 0.000000 7 C 3.053935 0.000000 8 H 3.320770 1.091779 0.000000 9 H 4.023904 1.096039 1.813764 0.000000 10 H 3.121314 1.110477 1.772849 1.751754 0.000000 11 Br 3.170243 4.244751 5.070322 4.559747 4.466817 12 H 3.680648 2.646942 3.708821 2.485187 2.817960 13 H 3.688420 2.910179 3.679486 2.792994 3.624623 11 12 13 11 Br 0.000000 12 H 2.535551 0.000000 13 H 2.487015 1.763155 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 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 0.306539 -0.820440 0.286213 2 6 0 1.493581 0.022509 0.079169 3 6 0 1.397418 1.476575 0.094714 4 1 0 0.576884 1.830163 0.731928 5 1 0 2.347176 1.978058 0.286675 6 1 0 1.061445 1.758787 -0.926739 7 6 0 2.771338 -0.657178 -0.174476 8 1 0 3.645683 -0.060476 0.092826 9 1 0 2.815132 -1.664762 0.254658 10 1 0 2.800945 -0.809502 -1.274058 11 35 0 -1.422138 -0.009770 -0.058142 12 1 0 0.378419 -1.787815 -0.218041 13 1 0 0.335894 -1.031304 1.374001 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8301310 1.4803093 1.2888966 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 318.6295437447 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 106 RedAO= T EigKep= 7.48D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/152785/Gau-27800.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000986 0.000034 0.000083 Ang= -0.11 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17181013. 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) = -2728.64301177 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000683295 0.001887469 0.000157309 2 6 -0.000697267 -0.001442858 0.000382944 3 6 0.000151809 -0.000575343 0.000676445 4 1 -0.000016287 0.000436702 0.000246172 5 1 0.000196450 0.000045181 -0.000010491 6 1 -0.000068048 0.000156151 -0.000284574 7 6 -0.000484091 0.000288127 -0.000798695 8 1 0.000096819 0.000160285 0.000097013 9 1 0.000114055 -0.000003419 0.000060498 10 1 0.000387514 0.000179622 0.000518865 11 35 -0.000159794 -0.000339382 -0.000360545 12 1 0.000139307 -0.000483269 -0.000214937 13 1 -0.000343760 -0.000309267 -0.000470004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001887469 RMS 0.000517773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000858686 RMS 0.000337219 Search for a local minimum. Step number 5 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.15D-04 DEPred=-1.02D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 8.9641D-01 3.4116D-01 Trust test= 1.13D+00 RLast= 1.14D-01 DXMaxT set to 5.33D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00478 0.01078 0.01244 0.01906 0.06500 Eigenvalues --- 0.06848 0.06881 0.07904 0.08331 0.08562 Eigenvalues --- 0.14740 0.15842 0.15949 0.16000 0.16000 Eigenvalues --- 0.16021 0.16048 0.16315 0.18070 0.23486 Eigenvalues --- 0.25284 0.29525 0.32473 0.32682 0.34131 Eigenvalues --- 0.34226 0.34333 0.34587 0.34617 0.34712 Eigenvalues --- 0.36314 0.36428 0.39904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.67258920D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13337 -0.13337 Iteration 1 RMS(Cart)= 0.01925672 RMS(Int)= 0.00021893 Iteration 2 RMS(Cart)= 0.00022803 RMS(Int)= 0.00001196 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77893 0.00086 -0.00013 -0.00009 -0.00022 2.77870 R2 3.66631 0.00014 -0.00116 -0.00660 -0.00776 3.65855 R3 2.06599 0.00019 0.00018 0.00091 0.00109 2.06709 R4 2.09462 -0.00015 0.00049 0.00173 0.00222 2.09684 R5 2.75395 0.00055 -0.00002 0.00073 0.00071 2.75465 R6 2.77666 -0.00015 0.00013 0.00042 0.00056 2.77722 R7 2.07383 0.00005 -0.00001 0.00043 0.00042 2.07425 R8 2.06177 -0.00002 -0.00009 -0.00045 -0.00054 2.06123 R9 2.10082 -0.00018 0.00025 0.00006 0.00031 2.10113 R10 2.06316 0.00016 -0.00001 0.00045 0.00045 2.06361 R11 2.07121 -0.00013 -0.00012 -0.00053 -0.00064 2.07057 R12 2.09850 -0.00020 0.00001 -0.00064 -0.00063 2.09787 A1 2.04286 0.00074 0.00204 0.00622 0.00824 2.05111 A2 1.97056 -0.00029 0.00000 -0.00043 -0.00046 1.97009 A3 1.79861 0.00085 -0.00265 -0.00306 -0.00572 1.79289 A4 1.92457 -0.00077 0.00069 -0.00140 -0.00075 1.92383 A5 1.85175 -0.00019 0.00116 0.00400 0.00517 1.85692 A6 1.85727 -0.00030 -0.00178 -0.00647 -0.00829 1.84898 A7 2.11434 0.00035 -0.00014 -0.00016 -0.00032 2.11402 A8 2.05004 0.00010 0.00014 0.00064 0.00076 2.05080 A9 2.11855 -0.00045 -0.00003 -0.00032 -0.00037 2.11818 A10 1.95736 0.00005 -0.00047 -0.00121 -0.00167 1.95569 A11 1.98564 0.00025 0.00052 0.00245 0.00296 1.98860 A12 1.83737 -0.00022 0.00015 -0.00069 -0.00054 1.83683 A13 1.98298 -0.00033 0.00024 -0.00162 -0.00138 1.98160 A14 1.79851 0.00013 -0.00072 -0.00172 -0.00244 1.79607 A15 1.88395 0.00013 0.00018 0.00265 0.00282 1.88677 A16 1.98378 -0.00028 -0.00042 -0.00309 -0.00351 1.98026 A17 1.97404 0.00011 -0.00013 0.00190 0.00177 1.97581 A18 1.83130 -0.00002 0.00043 0.00021 0.00063 1.83193 A19 1.95473 0.00005 -0.00002 -0.00022 -0.00024 1.95449 A20 1.87135 -0.00014 -0.00012 -0.00231 -0.00243 1.86892 A21 1.83436 0.00031 0.00036 0.00388 0.00423 1.83860 D1 0.37613 0.00049 -0.00562 -0.01195 -0.01758 0.35854 D2 -2.74124 0.00032 -0.00213 -0.01913 -0.02128 -2.76251 D3 2.63883 -0.00023 -0.00267 -0.00842 -0.01109 2.62773 D4 -0.47854 -0.00040 0.00082 -0.01560 -0.01479 -0.49332 D5 -1.64798 -0.00024 -0.00631 -0.01794 -0.02423 -1.67221 D6 1.51784 -0.00040 -0.00281 -0.02513 -0.02792 1.48992 D7 0.50026 0.00020 0.00351 0.01605 0.01956 0.51982 D8 2.78111 0.00000 0.00389 0.01486 0.01875 2.79986 D9 -1.44290 0.00015 0.00448 0.01898 0.02347 -1.41943 D10 -2.66652 0.00038 -0.00013 0.02354 0.02342 -2.64310 D11 -0.38566 0.00018 0.00025 0.02235 0.02260 -0.36307 D12 1.67351 0.00033 0.00085 0.02647 0.02732 1.70083 D13 -2.71590 0.00023 0.00132 0.02821 0.02954 -2.68636 D14 -0.46155 0.00015 0.00080 0.02683 0.02762 -0.43392 D15 1.52826 0.00056 0.00142 0.03248 0.03389 1.56215 D16 0.44998 0.00005 0.00483 0.02100 0.02583 0.47582 D17 2.70434 -0.00003 0.00430 0.01962 0.02392 2.72826 D18 -1.58904 0.00038 0.00492 0.02527 0.03019 -1.55885 Item Value Threshold Converged? Maximum Force 0.000859 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.064727 0.001800 NO RMS Displacement 0.019254 0.001200 NO Predicted change in Energy=-4.448343D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028043 -0.096895 0.006568 2 6 0 0.032478 -0.038977 1.475847 3 6 0 1.282444 -0.029363 2.225766 4 1 0 2.097965 0.441126 1.661504 5 1 0 1.184265 0.346826 3.244877 6 1 0 1.599351 -1.093763 2.279407 7 6 0 -1.269017 -0.018035 2.158132 8 1 0 -1.238163 0.461527 3.138727 9 1 0 -2.077669 0.377387 1.533411 10 1 0 -1.522250 -1.085916 2.325220 11 35 0 1.623288 -0.759935 -0.867359 12 1 0 -0.858687 -0.594465 -0.396734 13 1 0 -0.065057 0.971049 -0.279851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470427 0.000000 3 C 2.550082 1.457699 0.000000 4 H 2.704229 2.128663 1.097645 0.000000 5 H 3.467042 2.145909 1.090755 1.830522 0.000000 6 H 2.937440 2.052651 1.111871 1.728093 1.783179 7 C 2.513526 1.469639 2.552382 3.434244 2.707901 8 H 3.424256 2.151791 2.725423 3.648610 2.427464 9 H 2.643902 2.151603 3.454731 4.178085 3.683785 10 H 2.959344 2.057838 2.998751 3.984763 3.197460 11 Br 1.936021 2.922511 3.196456 2.839544 4.281139 12 H 1.093855 2.146929 3.432388 3.748411 4.280306 13 H 1.109598 2.027842 3.015742 2.954377 3.791328 6 7 8 9 10 6 H 0.000000 7 C 3.065850 0.000000 8 H 3.347962 1.092015 0.000000 9 H 4.030047 1.095698 1.813530 0.000000 10 H 3.121948 1.110143 1.771181 1.754055 0.000000 11 Br 3.164514 4.250816 5.072336 4.555687 4.493688 12 H 3.667831 2.651035 3.709260 2.481104 2.844446 13 H 3.685581 2.893366 3.649995 2.773258 3.625040 11 12 13 11 Br 0.000000 12 H 2.531614 0.000000 13 H 2.488369 1.759075 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 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 0.304501 -0.818110 0.270024 2 6 0 1.495154 0.022198 0.074106 3 6 0 1.401743 1.476811 0.090257 4 1 0 0.588206 1.830384 0.736762 5 1 0 2.352551 1.979365 0.272326 6 1 0 1.051194 1.758532 -0.926603 7 6 0 2.775103 -0.659462 -0.164448 8 1 0 3.643894 -0.071822 0.139491 9 1 0 2.805060 -1.676398 0.242365 10 1 0 2.833583 -0.781996 -1.266257 11 35 0 -1.424327 -0.009638 -0.055099 12 1 0 0.374360 -1.781103 -0.244061 13 1 0 0.343576 -1.048251 1.354790 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8591668 1.4768852 1.2854450 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 318.5686325215 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 106 RedAO= T EigKep= 7.48D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/152785/Gau-27800.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001308 0.000071 0.000175 Ang= -0.15 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=17180956. 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) = -2728.64309000 A.U. after 10 cycles NFock= 10 Conv=0.95D-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 -0.000837479 0.002717756 0.000231918 2 6 -0.000282274 -0.001263533 0.000322614 3 6 0.000001440 -0.001155608 0.000467362 4 1 0.000013136 0.000475944 0.000138939 5 1 0.000086392 0.000136151 -0.000018797 6 1 -0.000018837 0.000290583 -0.000316190 7 6 -0.000362313 0.000499455 -0.001025063 8 1 0.000036724 0.000082491 0.000195591 9 1 0.000109627 -0.000069568 0.000079855 10 1 0.000352247 0.000060698 0.000579840 11 35 0.000626823 -0.000470247 -0.000328015 12 1 0.000233228 -0.000626898 0.000116224 13 1 0.000041287 -0.000677224 -0.000444277 ------------------------------------------------------------------- Cartesian Forces: Max 0.002717756 RMS 0.000635246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001152118 RMS 0.000318041 Search for a local minimum. Step number 6 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.82D-05 DEPred=-4.45D-05 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 8.9641D-01 3.1219D-01 Trust test= 1.76D+00 RLast= 1.04D-01 DXMaxT set to 5.33D-01 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00120 0.00954 0.01241 0.01960 0.06675 Eigenvalues --- 0.06724 0.06915 0.07504 0.08180 0.09187 Eigenvalues --- 0.15129 0.15944 0.15965 0.15996 0.16000 Eigenvalues --- 0.16021 0.16234 0.17196 0.19911 0.24625 Eigenvalues --- 0.25163 0.30624 0.32560 0.32755 0.34124 Eigenvalues --- 0.34244 0.34540 0.34572 0.34689 0.34853 Eigenvalues --- 0.36291 0.36554 0.43721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.50207773D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.55183 -2.39435 -0.15748 Iteration 1 RMS(Cart)= 0.09536780 RMS(Int)= 0.00529797 Iteration 2 RMS(Cart)= 0.00556102 RMS(Int)= 0.00011122 Iteration 3 RMS(Cart)= 0.00001751 RMS(Int)= 0.00011056 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77870 0.00039 -0.00072 -0.00177 -0.00250 2.77621 R2 3.65855 0.00082 -0.02116 0.00000 -0.02116 3.63739 R3 2.06709 0.00006 0.00300 0.00149 0.00450 2.07158 R4 2.09684 -0.00054 0.00623 0.00039 0.00662 2.10346 R5 2.75465 0.00021 0.00178 0.00002 0.00180 2.75645 R6 2.77722 -0.00019 0.00158 0.00026 0.00184 2.77906 R7 2.07425 0.00015 0.00105 0.00166 0.00270 2.07695 R8 2.06123 0.00001 -0.00149 -0.00079 -0.00228 2.05894 R9 2.10113 -0.00029 0.00110 -0.00075 0.00035 2.10148 R10 2.06361 0.00022 0.00113 0.00167 0.00280 2.06641 R11 2.07057 -0.00016 -0.00178 -0.00185 -0.00363 2.06694 R12 2.09787 -0.00005 -0.00161 -0.00025 -0.00186 2.09601 A1 2.05111 -0.00027 0.02345 0.00477 0.02807 2.07918 A2 1.97009 -0.00038 -0.00118 -0.00469 -0.00616 1.96393 A3 1.79289 0.00115 -0.01771 0.00011 -0.01782 1.77506 A4 1.92383 -0.00016 -0.00109 -0.00047 -0.00177 1.92205 A5 1.85692 -0.00018 0.01455 0.00716 0.02167 1.87859 A6 1.84898 0.00000 -0.02325 -0.00734 -0.03102 1.81796 A7 2.11402 0.00003 -0.00100 -0.00273 -0.00374 2.11028 A8 2.05080 0.00018 0.00211 0.00251 0.00460 2.05540 A9 2.11818 -0.00021 -0.00097 0.00018 -0.00080 2.11738 A10 1.95569 -0.00005 -0.00482 -0.00605 -0.01087 1.94481 A11 1.98860 0.00009 0.00817 0.00366 0.01177 2.00037 A12 1.83683 -0.00007 -0.00120 0.00240 0.00110 1.83793 A13 1.98160 -0.00023 -0.00325 -0.00417 -0.00740 1.97420 A14 1.79607 0.00010 -0.00708 -0.00423 -0.01138 1.78469 A15 1.88677 0.00020 0.00742 0.00901 0.01629 1.90306 A16 1.98026 -0.00016 -0.00946 -0.00645 -0.01596 1.96431 A17 1.97581 0.00015 0.00436 0.00513 0.00943 1.98524 A18 1.83193 -0.00005 0.00212 0.00059 0.00257 1.83450 A19 1.95449 0.00003 -0.00063 0.00070 0.00008 1.95457 A20 1.86892 -0.00024 -0.00634 -0.00943 -0.01589 1.85303 A21 1.83860 0.00027 0.01123 0.00980 0.02087 1.85947 D1 0.35854 0.00039 -0.05151 -0.04111 -0.09267 0.26587 D2 -2.76251 0.00029 -0.05680 -0.03909 -0.09594 -2.85846 D3 2.62773 -0.00052 -0.03147 -0.04195 -0.07354 2.55419 D4 -0.49332 -0.00062 -0.03676 -0.03993 -0.07681 -0.57013 D5 -1.67221 -0.00004 -0.06927 -0.05248 -0.12158 -1.79379 D6 1.48992 -0.00014 -0.07456 -0.05045 -0.12484 1.36507 D7 0.51982 0.00027 0.05407 0.05716 0.11127 0.63109 D8 2.79986 -0.00003 0.05243 0.04892 0.10129 2.90114 D9 -1.41943 0.00022 0.06518 0.06351 0.12873 -1.29071 D10 -2.64310 0.00038 0.05960 0.05508 0.11471 -2.52839 D11 -0.36307 0.00008 0.05796 0.04684 0.10473 -0.25834 D12 1.70083 0.00032 0.07071 0.06144 0.13217 1.83300 D13 -2.68636 0.00013 0.07693 0.06371 0.14070 -2.54566 D14 -0.43392 0.00016 0.07143 0.06352 0.13489 -0.29904 D15 1.56215 0.00053 0.08816 0.07805 0.16623 1.72838 D16 0.47582 0.00003 0.07163 0.06578 0.13745 0.61327 D17 2.72826 0.00006 0.06613 0.06558 0.13164 2.85990 D18 -1.55885 0.00043 0.08286 0.08011 0.16298 -1.39587 Item Value Threshold Converged? Maximum Force 0.001152 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.302851 0.001800 NO RMS Displacement 0.095421 0.001200 NO Predicted change in Energy=-1.947828D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044948 -0.109831 0.007194 2 6 0 0.031900 -0.049088 1.474985 3 6 0 1.275293 -0.076535 2.237141 4 1 0 2.076151 0.469268 1.718784 5 1 0 1.172256 0.207558 3.283938 6 1 0 1.631379 -1.128496 2.180139 7 6 0 -1.274842 0.017558 2.146318 8 1 0 -1.247869 0.621789 3.057315 9 1 0 -2.095374 0.310206 1.484933 10 1 0 -1.486363 -1.021685 2.471082 11 35 0 1.652921 -0.665235 -0.893301 12 1 0 -0.819657 -0.647936 -0.398552 13 1 0 -0.143752 0.952993 -0.264464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469106 0.000000 3 C 2.547061 1.458650 0.000000 4 H 2.718580 2.122991 1.099076 0.000000 5 H 3.479743 2.153738 1.089546 1.826260 0.000000 6 H 2.876827 2.054433 1.112056 1.721488 1.792821 7 C 2.516729 1.470614 2.553486 3.408222 2.705285 8 H 3.392621 2.142814 2.743481 3.586646 2.465755 9 H 2.634601 2.157426 3.475166 4.181100 3.731535 10 H 3.040911 2.059922 2.928273 3.934513 3.039741 11 Br 1.924822 2.935323 3.207621 2.879099 4.294431 12 H 1.096234 2.143341 3.414995 3.757254 4.273209 13 H 1.113103 2.015118 3.054773 3.015829 3.857292 6 7 8 9 10 6 H 0.000000 7 C 3.124212 0.000000 8 H 3.481810 1.093498 0.000000 9 H 4.054856 1.093775 1.813210 0.000000 10 H 3.133109 1.109161 1.761123 1.765592 0.000000 11 Br 3.108232 4.275194 5.067383 4.545019 4.615326 12 H 3.590009 2.669538 3.706559 2.468401 2.969677 13 H 3.668755 2.822458 3.516103 2.698591 3.631138 11 12 13 11 Br 0.000000 12 H 2.521650 0.000000 13 H 2.498425 1.742929 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 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 0.300628 -0.813651 0.197053 2 6 0 1.501611 0.020648 0.056141 3 6 0 1.408567 1.476267 0.069500 4 1 0 0.635353 1.822811 0.769510 5 1 0 2.360771 1.990707 0.195080 6 1 0 0.974746 1.751747 -0.916694 7 6 0 2.792584 -0.661183 -0.120492 8 1 0 3.618743 -0.124083 0.353559 9 1 0 2.775050 -1.717616 0.162327 10 1 0 2.989296 -0.629636 -1.211614 11 35 0 -1.431937 -0.009698 -0.041312 12 1 0 0.366525 -1.745015 -0.377358 13 1 0 0.376973 -1.141974 1.257889 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9877585 1.4648965 1.2734950 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 318.3745641087 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 106 RedAO= T EigKep= 7.48D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/152785/Gau-27800.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.007717 0.000285 -0.000447 Ang= -0.89 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17180913. 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) = -2728.64331314 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006158995 0.005644115 0.000192859 2 6 0.001566937 -0.002069931 0.000397196 3 6 -0.000369862 -0.002689152 -0.000363135 4 1 0.000082429 0.000690942 -0.000049645 5 1 -0.000311409 0.000507398 0.000146095 6 1 0.000036353 0.000880750 -0.000166300 7 6 0.000181714 0.000248248 -0.001852122 8 1 -0.000048328 0.000152702 0.000558905 9 1 0.000012085 0.000044896 0.000183252 10 1 0.000228547 -0.000002172 0.000768615 11 35 0.002358239 -0.000553735 0.000068535 12 1 0.000711447 -0.001181070 0.001048782 13 1 0.001710844 -0.001672990 -0.000933037 ------------------------------------------------------------------- Cartesian Forces: Max 0.006158995 RMS 0.001647868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003514843 RMS 0.000915303 Search for a local minimum. Step number 7 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -2.23D-04 DEPred=-1.95D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.23D-01 DXNew= 8.9641D-01 1.5692D+00 Trust test= 1.15D+00 RLast= 5.23D-01 DXMaxT set to 8.96D-01 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00101 0.00943 0.01241 0.01957 0.06300 Eigenvalues --- 0.06687 0.06952 0.07601 0.08163 0.09481 Eigenvalues --- 0.14918 0.15960 0.15988 0.15998 0.16000 Eigenvalues --- 0.16055 0.16324 0.17193 0.20012 0.25107 Eigenvalues --- 0.25673 0.31040 0.32567 0.32800 0.34124 Eigenvalues --- 0.34245 0.34541 0.34555 0.34674 0.34864 Eigenvalues --- 0.36294 0.36611 0.48636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-7.98591476D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.77676 -3.61056 2.05344 0.78035 Iteration 1 RMS(Cart)= 0.03878884 RMS(Int)= 0.00106443 Iteration 2 RMS(Cart)= 0.00106206 RMS(Int)= 0.00017797 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00017797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77621 -0.00048 -0.00053 0.00268 0.00214 2.77835 R2 3.63739 0.00209 0.01231 -0.00138 0.01094 3.64833 R3 2.07158 -0.00036 -0.00065 0.00106 0.00041 2.07199 R4 2.10346 -0.00166 -0.00399 -0.00156 -0.00555 2.09791 R5 2.75645 -0.00069 -0.00048 0.00106 0.00059 2.75704 R6 2.77906 -0.00047 -0.00093 -0.00141 -0.00234 2.77672 R7 2.07695 0.00043 0.00100 0.00064 0.00164 2.07859 R8 2.05894 0.00029 0.00029 0.00035 0.00064 2.05958 R9 2.10148 -0.00081 -0.00209 -0.00067 -0.00275 2.09873 R10 2.06641 0.00055 0.00095 0.00203 0.00298 2.06940 R11 2.06694 -0.00012 -0.00031 -0.00125 -0.00156 2.06538 R12 2.09601 0.00019 0.00032 -0.00033 -0.00001 2.09600 A1 2.07918 -0.00351 -0.01351 0.00032 -0.01308 2.06610 A2 1.96393 -0.00055 -0.00348 -0.00508 -0.00808 1.95585 A3 1.77506 0.00294 0.01785 0.01209 0.03021 1.80527 A4 1.92205 0.00153 -0.00329 -0.00727 -0.01028 1.91177 A5 1.87859 -0.00058 -0.00458 0.00407 -0.00067 1.87792 A6 1.81796 0.00085 0.00978 -0.00190 0.00868 1.82664 A7 2.11028 -0.00006 -0.00115 0.00317 0.00207 2.11235 A8 2.05540 0.00021 0.00061 0.00163 0.00228 2.05768 A9 2.11738 -0.00015 0.00058 -0.00492 -0.00429 2.11309 A10 1.94481 -0.00026 -0.00099 -0.00638 -0.00740 1.93742 A11 2.00037 -0.00054 -0.00228 0.00031 -0.00199 1.99838 A12 1.83793 0.00053 0.00149 0.00839 0.00997 1.84790 A13 1.97420 0.00001 -0.00321 -0.00414 -0.00746 1.96674 A14 1.78469 0.00007 0.00231 -0.00147 0.00094 1.78563 A15 1.90306 0.00035 0.00358 0.00460 0.00826 1.91132 A16 1.96431 -0.00007 0.00003 -0.00977 -0.00972 1.95459 A17 1.98524 0.00031 0.00305 0.00115 0.00423 1.98947 A18 1.83450 0.00009 -0.00230 0.00832 0.00604 1.84054 A19 1.95457 -0.00011 0.00084 -0.00144 -0.00058 1.95399 A20 1.85303 -0.00046 -0.00477 -0.00660 -0.01135 1.84168 A21 1.85947 0.00021 0.00211 0.00976 0.01190 1.87137 D1 0.26587 0.00046 0.01075 -0.00106 0.00985 0.27572 D2 -2.85846 0.00036 -0.00179 0.00694 0.00530 -2.85316 D3 2.55419 -0.00143 -0.01004 -0.01755 -0.02733 2.52686 D4 -0.57013 -0.00152 -0.02259 -0.00954 -0.03189 -0.60202 D5 -1.79379 0.00087 0.01113 -0.01533 -0.00459 -1.79838 D6 1.36507 0.00078 -0.00141 -0.00733 -0.00915 1.35592 D7 0.63109 0.00043 0.01045 0.04728 0.05767 0.68876 D8 2.90114 -0.00028 0.00281 0.03576 0.03866 2.93981 D9 -1.29071 0.00020 0.00725 0.04741 0.05470 -1.23601 D10 -2.52839 0.00054 0.02349 0.03906 0.06244 -2.46595 D11 -0.25834 -0.00018 0.01585 0.02754 0.04343 -0.21490 D12 1.83300 0.00030 0.02029 0.03919 0.05947 1.89247 D13 -2.54566 0.00004 0.01786 0.04533 0.06320 -2.48246 D14 -0.29904 0.00009 0.02183 0.03557 0.05742 -0.24162 D15 1.72838 0.00056 0.02479 0.05314 0.07794 1.80632 D16 0.61327 -0.00006 0.00531 0.05329 0.05858 0.67185 D17 2.85990 -0.00001 0.00928 0.04353 0.05280 2.91269 D18 -1.39587 0.00046 0.01224 0.06109 0.07331 -1.32256 Item Value Threshold Converged? Maximum Force 0.003515 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.123907 0.001800 NO RMS Displacement 0.038814 0.001200 NO Predicted change in Energy=-2.247582D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042445 -0.095698 0.002932 2 6 0 0.028235 -0.051103 1.472426 3 6 0 1.269318 -0.094765 2.238177 4 1 0 2.054233 0.502522 1.751317 5 1 0 1.156252 0.141989 3.296009 6 1 0 1.657370 -1.129632 2.129113 7 6 0 -1.275895 0.022316 2.145417 8 1 0 -1.246077 0.670194 3.027777 9 1 0 -2.105457 0.275509 1.480392 10 1 0 -1.466143 -0.999156 2.533524 11 35 0 1.658604 -0.671998 -0.882036 12 1 0 -0.813827 -0.649016 -0.400602 13 1 0 -0.142066 0.959403 -0.288933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470240 0.000000 3 C 2.549811 1.458961 0.000000 4 H 2.731668 2.118714 1.099944 0.000000 5 H 3.484453 2.152942 1.089883 1.822752 0.000000 6 H 2.863153 2.061199 1.110598 1.721672 1.797161 7 C 2.518370 1.469375 2.549592 3.387575 2.693236 8 H 3.375881 2.136179 2.745149 3.542529 2.474294 9 H 2.633281 2.158561 3.478570 4.174681 3.735376 10 H 3.081553 2.063468 2.896187 3.906396 2.959823 11 Br 1.930611 2.930376 3.196947 2.910424 4.286139 12 H 1.096450 2.138879 3.407322 3.765975 4.262843 13 H 1.110166 2.037771 3.080513 3.032340 3.899436 6 7 8 9 10 6 H 0.000000 7 C 3.151395 0.000000 8 H 3.532276 1.095078 0.000000 9 H 4.068677 1.092950 1.813481 0.000000 10 H 3.152286 1.109156 1.754835 1.772732 0.000000 11 Br 3.045726 4.273035 5.052256 4.543896 4.640811 12 H 3.568930 2.673277 3.698776 2.461950 3.026089 13 H 3.667285 2.844250 3.507570 2.730042 3.681765 11 12 13 11 Br 0.000000 12 H 2.518972 0.000000 13 H 2.501130 1.746638 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 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 0.302487 -0.824304 0.204559 2 6 0 1.498795 0.017281 0.055603 3 6 0 1.400883 1.472878 0.070318 4 1 0 0.671034 1.811402 0.820383 5 1 0 2.357184 1.989377 0.151319 6 1 0 0.907236 1.753850 -0.884038 7 6 0 2.793400 -0.653910 -0.124848 8 1 0 3.601320 -0.134708 0.401354 9 1 0 2.775988 -1.722165 0.105516 10 1 0 3.030015 -0.554484 -1.203901 11 35 0 -1.429826 -0.008621 -0.042445 12 1 0 0.365634 -1.739762 -0.395566 13 1 0 0.362114 -1.173440 1.256708 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9885925 1.4676976 1.2761314 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 318.4125141532 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 106 RedAO= T EigKep= 7.48D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/152785/Gau-27800.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003968 -0.000048 -0.000670 Ang= -0.46 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=17180883. 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) = -2728.64362110 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 -0.003648540 0.001914699 -0.000420368 2 6 0.001335879 -0.000554007 0.000341389 3 6 -0.000809645 -0.002096017 -0.000048548 4 1 0.000247987 0.000330022 -0.000361187 5 1 -0.000281601 0.000229430 -0.000027072 6 1 0.000195450 0.000756736 -0.000136237 7 6 0.000012442 0.000475316 -0.001359101 8 1 -0.000156706 0.000089536 0.000423410 9 1 -0.000112794 0.000016012 0.000182193 10 1 0.000214716 0.000081321 0.000424359 11 35 0.001531418 0.000245833 0.000056379 12 1 0.000340972 -0.000538505 0.000990437 13 1 0.001130423 -0.000950376 -0.000065655 ------------------------------------------------------------------- Cartesian Forces: Max 0.003648540 RMS 0.000934006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001773460 RMS 0.000546530 Search for a local minimum. Step number 8 out of a maximum of 61 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= -3.08D-04 DEPred=-2.25D-05 R= 1.37D+01 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 1.5076D+00 6.4574D-01 Trust test= 1.37D+01 RLast= 2.15D-01 DXMaxT set to 8.96D-01 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00064 0.01128 0.01240 0.01954 0.04942 Eigenvalues --- 0.06741 0.06970 0.07361 0.07923 0.08274 Eigenvalues --- 0.13928 0.15670 0.15965 0.15992 0.16003 Eigenvalues --- 0.16097 0.16119 0.16889 0.17347 0.23225 Eigenvalues --- 0.25195 0.29658 0.32433 0.32579 0.34025 Eigenvalues --- 0.34126 0.34281 0.34541 0.34592 0.34700 Eigenvalues --- 0.36301 0.36385 0.39611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.63904708D-05. DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.14067203 RMS(Int)= 0.02531927 Iteration 2 RMS(Cart)= 0.03173554 RMS(Int)= 0.00097303 Iteration 3 RMS(Cart)= 0.00091773 RMS(Int)= 0.00026073 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00026073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77835 -0.00059 0.00000 -0.00062 -0.00062 2.77773 R2 3.64833 0.00117 0.00000 0.00419 0.00419 3.65251 R3 2.07199 -0.00036 0.00000 0.00365 0.00365 2.07564 R4 2.09791 -0.00107 0.00000 -0.00568 -0.00568 2.09223 R5 2.75704 -0.00083 0.00000 -0.00137 -0.00137 2.75566 R6 2.77672 -0.00008 0.00000 -0.00213 -0.00213 2.77458 R7 2.07859 0.00052 0.00000 0.00768 0.00768 2.08627 R8 2.05958 0.00005 0.00000 -0.00089 -0.00089 2.05869 R9 2.09873 -0.00062 0.00000 -0.00688 -0.00688 2.09185 R10 2.06940 0.00039 0.00000 0.00949 0.00949 2.07888 R11 2.06538 -0.00003 0.00000 -0.00601 -0.00601 2.05937 R12 2.09600 0.00004 0.00000 -0.00189 -0.00189 2.09411 A1 2.06610 -0.00177 0.00000 -0.00042 -0.00066 2.06544 A2 1.95585 -0.00061 0.00000 -0.02273 -0.02280 1.93305 A3 1.80527 0.00087 0.00000 0.02987 0.02982 1.83510 A4 1.91177 0.00141 0.00000 -0.00445 -0.00467 1.90710 A5 1.87792 -0.00046 0.00000 0.00610 0.00588 1.88381 A6 1.82664 0.00083 0.00000 -0.00515 -0.00495 1.82169 A7 2.11235 -0.00018 0.00000 0.00257 0.00255 2.11490 A8 2.05768 -0.00005 0.00000 0.00593 0.00591 2.06359 A9 2.11309 0.00024 0.00000 -0.00837 -0.00839 2.10470 A10 1.93742 -0.00033 0.00000 -0.02842 -0.02860 1.90882 A11 1.99838 -0.00038 0.00000 0.00390 0.00333 2.00171 A12 1.84790 0.00055 0.00000 0.02607 0.02576 1.87366 A13 1.96674 0.00022 0.00000 -0.01763 -0.01803 1.94871 A14 1.78563 -0.00020 0.00000 -0.01457 -0.01440 1.77123 A15 1.91132 0.00021 0.00000 0.03376 0.03312 1.94444 A16 1.95459 0.00015 0.00000 -0.03209 -0.03217 1.92242 A17 1.98947 0.00037 0.00000 0.02025 0.01986 2.00933 A18 1.84054 -0.00012 0.00000 0.01251 0.01189 1.85243 A19 1.95399 -0.00021 0.00000 -0.00328 -0.00323 1.95076 A20 1.84168 -0.00033 0.00000 -0.03901 -0.03932 1.80237 A21 1.87137 0.00009 0.00000 0.04183 0.04097 1.91234 D1 0.27572 -0.00050 0.00000 -0.12920 -0.12917 0.14656 D2 -2.85316 -0.00054 0.00000 -0.14135 -0.14138 -2.99454 D3 2.52686 -0.00072 0.00000 -0.15946 -0.15927 2.36759 D4 -0.60202 -0.00077 0.00000 -0.17161 -0.17148 -0.77350 D5 -1.79838 0.00044 0.00000 -0.15906 -0.15920 -1.95758 D6 1.35592 0.00040 0.00000 -0.17121 -0.17141 1.18451 D7 0.68876 0.00014 0.00000 0.21092 0.21072 0.89948 D8 2.93981 -0.00018 0.00000 0.16417 0.16409 3.10390 D9 -1.23601 0.00024 0.00000 0.22706 0.22740 -1.00861 D10 -2.46595 0.00019 0.00000 0.22356 0.22332 -2.24263 D11 -0.21490 -0.00014 0.00000 0.17681 0.17669 -0.03821 D12 1.89247 0.00028 0.00000 0.23970 0.24000 2.13247 D13 -2.48246 -0.00005 0.00000 0.25021 0.25036 -2.23210 D14 -0.24162 0.00010 0.00000 0.23473 0.23436 -0.00726 D15 1.80632 0.00033 0.00000 0.30482 0.30502 2.11134 D16 0.67185 -0.00009 0.00000 0.23798 0.23814 0.90999 D17 2.91269 0.00006 0.00000 0.22249 0.22214 3.13483 D18 -1.32256 0.00029 0.00000 0.29258 0.29280 -1.02976 Item Value Threshold Converged? Maximum Force 0.001773 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.504779 0.001800 NO RMS Displacement 0.163153 0.001200 NO Predicted change in Energy=-3.369879D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049126 -0.093692 -0.004215 2 6 0 0.021512 -0.072699 1.465287 3 6 0 1.248109 -0.190305 2.245079 4 1 0 1.984122 0.548851 1.883470 5 1 0 1.109628 -0.125128 3.323689 6 1 0 1.732580 -1.142940 1.956747 7 6 0 -1.278019 0.069685 2.133637 8 1 0 -1.241762 0.894379 2.860810 9 1 0 -2.134725 0.157063 1.465787 10 1 0 -1.395643 -0.827936 2.772741 11 35 0 1.714379 -0.527052 -0.884530 12 1 0 -0.748071 -0.737730 -0.399352 13 1 0 -0.244244 0.928072 -0.313636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469911 0.000000 3 C 2.550729 1.458234 0.000000 4 H 2.778566 2.100724 1.104006 0.000000 5 H 3.492935 2.154159 1.089414 1.814722 0.000000 6 H 2.789320 2.077186 1.106960 1.711958 1.814536 7 C 2.521590 1.468246 2.541916 3.306622 2.674889 8 H 3.294093 2.116267 2.784801 3.388349 2.604358 9 H 2.644427 2.168444 3.488771 4.158468 3.749300 10 H 3.215270 2.070785 2.770275 3.756216 2.659674 11 Br 1.932827 2.931531 3.182021 2.981972 4.270406 12 H 1.098381 2.124006 3.358187 3.785689 4.205634 13 H 1.107162 2.058333 3.166213 3.152252 4.021483 6 7 8 9 10 6 H 0.000000 7 C 3.250454 0.000000 8 H 3.716813 1.100098 0.000000 9 H 4.109391 1.089772 1.813038 0.000000 10 H 3.248208 1.108158 1.731416 1.795715 0.000000 11 Br 2.907319 4.291838 4.978635 4.561535 4.810239 12 H 3.445145 2.710866 3.679153 2.490423 3.238775 13 H 3.653978 2.791892 3.327654 2.708269 3.732962 11 12 13 11 Br 0.000000 12 H 2.518619 0.000000 13 H 2.505895 1.742436 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 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 0.304824 -0.843385 0.105874 2 6 0 1.498203 0.011015 0.025345 3 6 0 1.387640 1.465018 0.035163 4 1 0 0.771214 1.779518 0.895360 5 1 0 2.339641 1.993964 0.008079 6 1 0 0.741195 1.752728 -0.816125 7 6 0 2.812108 -0.637815 -0.066410 8 1 0 3.486889 -0.237842 0.704892 9 1 0 2.791600 -1.727375 -0.059942 10 1 0 3.266570 -0.280741 -1.011913 11 35 0 -1.432879 -0.006914 -0.022675 12 1 0 0.365552 -1.666209 -0.619187 13 1 0 0.371466 -1.341056 1.092632 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1411310 1.4630805 1.2704527 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 318.4492050200 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 106 RedAO= T EigKep= 7.47D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/152785/Gau-27800.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 -0.015436 0.000527 -0.002108 Ang= -1.79 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=17180811. 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) = -2728.64387495 A.U. after 14 cycles NFock= 14 Conv=0.37D-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 -0.001883258 0.001301605 -0.001036464 2 6 0.001272312 0.000219946 0.000524908 3 6 -0.000292794 -0.000781066 -0.001384784 4 1 -0.000029985 0.000442700 -0.000256126 5 1 -0.000156647 0.000178018 0.000150757 6 1 -0.000078790 0.000046776 0.000759796 7 6 0.001441736 -0.004011020 0.002125744 8 1 -0.000174443 0.001192702 -0.000449941 9 1 -0.000420572 0.001210617 -0.000384872 10 1 -0.001140823 0.000837220 -0.000948694 11 35 0.000477214 0.000387508 0.000101515 12 1 0.000281636 -0.000506918 0.000881626 13 1 0.000704413 -0.000518088 -0.000083464 ------------------------------------------------------------------- Cartesian Forces: Max 0.004011020 RMS 0.001051321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002004487 RMS 0.000610000 Search for a local minimum. Step number 9 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -2.54D-04 DEPred=-3.37D-04 R= 7.53D-01 TightC=F SS= 1.41D+00 RLast= 9.06D-01 DXNew= 1.5076D+00 2.7169D+00 Trust test= 7.53D-01 RLast= 9.06D-01 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00102 0.01124 0.01240 0.01955 0.04422 Eigenvalues --- 0.06692 0.07096 0.07271 0.08128 0.08504 Eigenvalues --- 0.13519 0.15597 0.15968 0.15989 0.16009 Eigenvalues --- 0.16097 0.16330 0.16822 0.17557 0.23210 Eigenvalues --- 0.25236 0.29591 0.32415 0.32678 0.33938 Eigenvalues --- 0.34157 0.34295 0.34557 0.34599 0.34697 Eigenvalues --- 0.36261 0.36408 0.39475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.40789504D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67339 0.12443 -0.16352 -0.64697 1.01267 Iteration 1 RMS(Cart)= 0.09353786 RMS(Int)= 0.00566977 Iteration 2 RMS(Cart)= 0.00591731 RMS(Int)= 0.00028943 Iteration 3 RMS(Cart)= 0.00001911 RMS(Int)= 0.00028909 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77773 0.00012 0.00091 0.00143 0.00233 2.78006 R2 3.65251 0.00027 0.01202 -0.00157 0.01044 3.66296 R3 2.07564 -0.00022 -0.00403 0.00044 -0.00359 2.07205 R4 2.09223 -0.00064 -0.00169 -0.00110 -0.00279 2.08944 R5 2.75566 -0.00085 -0.00104 -0.00091 -0.00195 2.75371 R6 2.77458 0.00034 -0.00007 0.00040 0.00034 2.77492 R7 2.08627 0.00036 -0.00425 0.00161 -0.00263 2.08363 R8 2.05869 0.00017 0.00155 0.00006 0.00161 2.06031 R9 2.09185 -0.00027 0.00236 -0.00134 0.00101 2.09287 R10 2.07888 0.00060 -0.00518 0.00235 -0.00283 2.07605 R11 2.05937 0.00066 0.00426 0.00054 0.00480 2.06417 R12 2.09411 -0.00110 0.00194 -0.00291 -0.00097 2.09314 A1 2.06544 -0.00060 -0.01575 0.00229 -0.01333 2.05211 A2 1.93305 -0.00094 0.01180 -0.00622 0.00541 1.93846 A3 1.83510 0.00062 -0.00354 0.00510 0.00193 1.83703 A4 1.90710 0.00084 0.00501 -0.00060 0.00415 1.91125 A5 1.88381 -0.00041 -0.01494 -0.00150 -0.01580 1.86800 A6 1.82169 0.00066 0.01960 0.00125 0.02084 1.84253 A7 2.11490 0.00020 0.00044 0.00246 0.00295 2.11784 A8 2.06359 -0.00070 -0.00485 -0.00180 -0.00661 2.05698 A9 2.10470 0.00049 0.00427 -0.00066 0.00366 2.10836 A10 1.90882 -0.00049 0.01650 -0.00554 0.01105 1.91987 A11 2.00171 -0.00035 -0.00799 -0.00096 -0.00848 1.99322 A12 1.87366 0.00082 -0.01029 0.00685 -0.00308 1.87058 A13 1.94871 0.00019 0.01150 -0.00313 0.00856 1.95727 A14 1.77123 0.00023 0.01115 0.00040 0.01147 1.78270 A15 1.94444 -0.00031 -0.02130 0.00283 -0.01779 1.92665 A16 1.92242 -0.00056 0.02186 -0.00923 0.01270 1.93512 A17 2.00933 -0.00050 -0.01258 -0.00111 -0.01325 1.99608 A18 1.85243 0.00200 -0.00668 0.01327 0.00722 1.85965 A19 1.95076 -0.00062 0.00139 -0.00797 -0.00661 1.94415 A20 1.80237 0.00037 0.02340 0.00035 0.02397 1.82633 A21 1.91234 -0.00045 -0.02771 0.00635 -0.02041 1.89193 D1 0.14656 -0.00026 0.09189 -0.03139 0.06012 0.20667 D2 -2.99454 -0.00042 0.10174 -0.04340 0.05803 -2.93650 D3 2.36759 -0.00049 0.09567 -0.03623 0.05948 2.42707 D4 -0.77350 -0.00065 0.10552 -0.04824 0.05740 -0.71610 D5 -1.95758 0.00017 0.12192 -0.03490 0.08723 -1.87035 D6 1.18451 0.00001 0.13176 -0.04691 0.08515 1.26966 D7 0.89948 0.00002 -0.14099 0.01769 -0.12324 0.77624 D8 3.10390 -0.00040 -0.11743 0.00815 -0.10913 2.99477 D9 -1.00861 -0.00042 -0.15617 0.01645 -0.14007 -1.14868 D10 -2.24263 0.00018 -0.15123 0.02998 -0.12110 -2.36372 D11 -0.03821 -0.00025 -0.12767 0.02044 -0.10699 -0.14520 D12 2.13247 -0.00026 -0.16641 0.02874 -0.13793 1.99454 D13 -2.23210 0.00079 -0.17591 0.03619 -0.13983 -2.37193 D14 -0.00726 -0.00096 -0.16545 0.01626 -0.14881 -0.15606 D15 2.11134 -0.00040 -0.21049 0.03326 -0.17753 1.93381 D16 0.90999 0.00063 -0.16605 0.02425 -0.14189 0.76809 D17 3.13483 -0.00112 -0.15559 0.00432 -0.15088 2.98396 D18 -1.02976 -0.00056 -0.20063 0.02132 -0.17960 -1.20935 Item Value Threshold Converged? Maximum Force 0.002004 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.293459 0.001800 NO RMS Displacement 0.093430 0.001200 NO Predicted change in Energy=-1.022635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037826 -0.092230 -0.002162 2 6 0 0.025424 -0.066297 1.468704 3 6 0 1.260239 -0.143249 2.238608 4 1 0 2.021464 0.521674 1.797965 5 1 0 1.132171 0.030164 3.307350 6 1 0 1.695197 -1.145942 2.059811 7 6 0 -1.274989 0.042055 2.142093 8 1 0 -1.230585 0.769142 2.964465 9 1 0 -2.113263 0.248246 1.472823 10 1 0 -1.455286 -0.931526 2.638589 11 35 0 1.696806 -0.581659 -0.877069 12 1 0 -0.778473 -0.711675 -0.392314 13 1 0 -0.199538 0.941867 -0.313352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471147 0.000000 3 C 2.553027 1.457203 0.000000 4 H 2.748118 2.106727 1.102612 0.000000 5 H 3.487899 2.148211 1.090267 1.819523 0.000000 6 H 2.847617 2.074411 1.107497 1.719289 1.804598 7 C 2.517805 1.468424 2.543823 3.348889 2.674395 8 H 3.339417 2.124340 2.750187 3.463782 2.499255 9 H 2.630340 2.161698 3.481410 4.156495 3.734420 10 H 3.147597 2.075995 2.855773 3.860858 2.840251 11 Br 1.938354 2.926049 3.176513 2.911795 4.266438 12 H 1.096483 2.127475 3.376567 3.762727 4.229468 13 H 1.105684 2.059788 3.133836 3.093068 3.964105 6 7 8 9 10 6 H 0.000000 7 C 3.200018 0.000000 8 H 3.611945 1.098601 0.000000 9 H 4.097888 1.092310 1.809820 0.000000 10 H 3.210374 1.107644 1.746126 1.784323 0.000000 11 Br 2.990599 4.282046 5.015144 4.552731 4.734758 12 H 3.510064 2.690326 3.696646 2.486333 3.113324 13 H 3.685223 2.827626 3.440491 2.708113 3.714897 11 12 13 11 Br 0.000000 12 H 2.525647 0.000000 13 H 2.497004 1.753740 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 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 0.308448 -0.846392 0.149448 2 6 0 1.495511 0.015224 0.036433 3 6 0 1.382057 1.467910 0.052937 4 1 0 0.689878 1.783083 0.851252 5 1 0 2.337480 1.990280 0.107517 6 1 0 0.832436 1.763459 -0.862004 7 6 0 2.805718 -0.635221 -0.092194 8 1 0 3.549099 -0.149436 0.554584 9 1 0 2.789190 -1.716443 0.062164 10 1 0 3.157742 -0.434563 -1.123063 11 35 0 -1.429659 -0.007674 -0.031529 12 1 0 0.375425 -1.701230 -0.533955 13 1 0 0.356423 -1.275678 1.167264 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0733904 1.4684881 1.2752639 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 318.4833028745 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 106 RedAO= T EigKep= 7.47D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/152785/Gau-27800.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.007249 0.000076 0.000005 Ang= 0.83 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=17180870. 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) = -2728.64389772 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 0.001870454 -0.000859782 -0.000039705 2 6 0.000197188 0.000623776 -0.000127466 3 6 -0.000650229 0.000092262 0.000813786 4 1 0.000102454 -0.000175092 -0.000252830 5 1 0.000147220 -0.000328316 -0.000142515 6 1 0.000262992 -0.000034257 -0.000324765 7 6 -0.000861165 0.001109807 -0.000266746 8 1 -0.000070709 -0.000301101 -0.000024986 9 1 0.000066382 -0.000326586 0.000129687 10 1 0.000243749 -0.000004703 0.000111610 11 35 -0.000470509 0.000191560 -0.000042067 12 1 -0.000269388 -0.000029471 -0.000066676 13 1 -0.000568438 0.000041903 0.000232673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001870454 RMS 0.000487408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000959368 RMS 0.000282831 Search for a local minimum. Step number 10 out of a maximum of 61 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= -2.28D-05 DEPred=-1.02D-04 R= 2.23D-01 Trust test= 2.23D-01 RLast= 5.22D-01 DXMaxT set to 1.51D+00 ITU= 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00101 0.01026 0.01238 0.01993 0.05040 Eigenvalues --- 0.06782 0.07048 0.07723 0.08119 0.08319 Eigenvalues --- 0.13688 0.15566 0.15972 0.15990 0.16002 Eigenvalues --- 0.16109 0.16253 0.17036 0.17546 0.23886 Eigenvalues --- 0.25238 0.29866 0.32478 0.32579 0.33941 Eigenvalues --- 0.34141 0.34296 0.34543 0.34611 0.34752 Eigenvalues --- 0.36188 0.36617 0.40057 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.74078625D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43885 0.32358 -0.91346 0.82380 -0.67277 Iteration 1 RMS(Cart)= 0.14017270 RMS(Int)= 0.01407004 Iteration 2 RMS(Cart)= 0.01649680 RMS(Int)= 0.00049205 Iteration 3 RMS(Cart)= 0.00026248 RMS(Int)= 0.00042541 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00042541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78006 -0.00007 -0.00145 -0.00041 -0.00187 2.77820 R2 3.66296 -0.00044 -0.00811 -0.00210 -0.01021 3.65275 R3 2.07205 0.00024 0.00417 0.00076 0.00493 2.07698 R4 2.08944 0.00010 -0.00026 -0.00054 -0.00080 2.08864 R5 2.75371 -0.00004 -0.00078 -0.00107 -0.00185 2.75186 R6 2.77492 0.00056 0.00011 0.00193 0.00204 2.77696 R7 2.08363 0.00007 0.00627 0.00033 0.00660 2.09024 R8 2.06031 -0.00022 -0.00160 -0.00009 -0.00169 2.05862 R9 2.09287 0.00019 -0.00415 0.00040 -0.00375 2.08912 R10 2.07605 -0.00022 0.00743 -0.00004 0.00739 2.08344 R11 2.06417 -0.00020 -0.00468 -0.00011 -0.00479 2.05937 R12 2.09314 0.00002 -0.00311 -0.00084 -0.00395 2.08920 A1 2.05211 0.00096 0.01451 -0.00008 0.01433 2.06644 A2 1.93846 -0.00023 -0.01794 -0.00418 -0.02167 1.91679 A3 1.83703 -0.00060 0.00703 0.00437 0.01103 1.84805 A4 1.91125 -0.00019 -0.00138 -0.00106 -0.00193 1.90932 A5 1.86800 0.00010 0.01223 0.00181 0.01324 1.88125 A6 1.84253 -0.00015 -0.01681 -0.00035 -0.01689 1.82564 A7 2.11784 -0.00019 0.00041 0.00030 0.00068 2.11852 A8 2.05698 -0.00017 0.00436 -0.00176 0.00256 2.05954 A9 2.10836 0.00037 -0.00468 0.00147 -0.00325 2.10511 A10 1.91987 -0.00016 -0.02315 -0.00222 -0.02548 1.89439 A11 1.99322 0.00041 0.00703 0.00203 0.00834 2.00156 A12 1.87058 -0.00016 0.01752 0.00041 0.01741 1.88799 A13 1.95727 0.00012 -0.01384 0.00169 -0.01247 1.94480 A14 1.78270 -0.00025 -0.01374 -0.00200 -0.01555 1.76715 A15 1.92665 -0.00005 0.02715 -0.00041 0.02576 1.95241 A16 1.93512 0.00021 -0.02822 -0.00097 -0.02928 1.90584 A17 1.99608 0.00019 0.01504 -0.00026 0.01397 2.01005 A18 1.85965 -0.00042 0.01305 0.00299 0.01515 1.87480 A19 1.94415 0.00005 -0.00522 -0.00162 -0.00694 1.93721 A20 1.82633 -0.00012 -0.02843 0.00034 -0.02817 1.79816 A21 1.89193 0.00003 0.03453 -0.00016 0.03294 1.92488 D1 0.20667 -0.00027 -0.13593 -0.01112 -0.14655 0.06013 D2 -2.93650 -0.00014 -0.14767 -0.00425 -0.15146 -3.08796 D3 2.42707 0.00009 -0.14068 -0.01666 -0.15737 2.26970 D4 -0.71610 0.00021 -0.15241 -0.00979 -0.16229 -0.87839 D5 -1.87035 -0.00052 -0.16419 -0.01666 -0.18125 -2.05160 D6 1.26966 -0.00039 -0.17593 -0.00979 -0.18616 1.08350 D7 0.77624 -0.00009 0.17272 0.00874 0.18127 0.95752 D8 2.99477 0.00027 0.13952 0.01079 0.15008 -3.13834 D9 -1.14868 0.00036 0.19025 0.01189 0.20262 -0.94606 D10 -2.36372 -0.00022 0.18487 0.00167 0.18631 -2.17741 D11 -0.14520 0.00014 0.15167 0.00372 0.15511 0.00992 D12 1.99454 0.00023 0.20239 0.00482 0.20765 2.20219 D13 -2.37193 -0.00019 0.21463 0.00032 0.21494 -2.15699 D14 -0.15606 0.00021 0.19545 -0.00295 0.19199 0.03592 D15 1.93381 0.00008 0.25471 -0.00124 0.25398 2.18779 D16 0.76809 -0.00006 0.20292 0.00714 0.21007 0.97816 D17 2.98396 0.00033 0.18374 0.00388 0.18711 -3.11211 D18 -1.20935 0.00020 0.24300 0.00559 0.24911 -0.96025 Item Value Threshold Converged? Maximum Force 0.000959 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.449601 0.001800 NO RMS Displacement 0.147971 0.001200 NO Predicted change in Energy=-1.594227D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049411 -0.099655 -0.004216 2 6 0 0.023506 -0.085812 1.465651 3 6 0 1.243847 -0.230244 2.246992 4 1 0 1.964272 0.542849 1.920214 5 1 0 1.098240 -0.207755 3.326356 6 1 0 1.755518 -1.153963 1.919734 7 6 0 -1.275150 0.087233 2.131226 8 1 0 -1.224861 0.960163 2.802788 9 1 0 -2.132813 0.157890 1.462624 10 1 0 -1.403543 -0.758716 2.831323 11 35 0 1.737453 -0.416652 -0.890970 12 1 0 -0.700793 -0.807665 -0.383579 13 1 0 -0.318096 0.892895 -0.322631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470160 0.000000 3 C 2.551797 1.456224 0.000000 4 H 2.789791 2.090075 1.106105 0.000000 5 H 3.493485 2.152243 1.089374 1.814016 0.000000 6 H 2.779199 2.084947 1.105514 1.709605 1.818217 7 C 2.519822 1.469504 2.541563 3.278104 2.673637 8 H 3.259793 2.107230 2.796516 3.335214 2.652348 9 H 2.641979 2.170049 3.488226 4.140494 3.747919 10 H 3.253570 2.086703 2.762137 3.723757 2.609125 11 Br 1.932952 2.932700 3.182011 2.979068 4.270605 12 H 1.099091 2.113133 3.321888 3.772787 4.166537 13 H 1.105263 2.067006 3.209996 3.219020 4.066024 6 7 8 9 10 6 H 0.000000 7 C 3.281806 0.000000 8 H 3.759251 1.102511 0.000000 9 H 4.129047 1.089774 1.806670 0.000000 10 H 3.311628 1.105555 1.728377 1.801482 0.000000 11 Br 2.905857 4.296899 4.931001 4.566012 4.882450 12 H 3.385060 2.730380 3.681412 2.528131 3.291177 13 H 3.676643 2.754353 3.254996 2.649636 3.722022 11 12 13 11 Br 0.000000 12 H 2.520987 0.000000 13 H 2.502639 1.744155 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 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 0.306098 -0.846339 0.039425 2 6 0 1.498175 0.013417 0.005608 3 6 0 1.386416 1.465332 0.011939 4 1 0 0.783487 1.767862 0.888535 5 1 0 2.337900 1.994938 -0.018599 6 1 0 0.722277 1.763677 -0.819969 7 6 0 2.816219 -0.635553 -0.026652 8 1 0 3.418207 -0.276096 0.824190 9 1 0 2.795889 -1.724684 -0.058064 10 1 0 3.360040 -0.236881 -0.902763 11 35 0 -1.434417 -0.006962 -0.009098 12 1 0 0.369066 -1.602296 -0.755914 13 1 0 0.376286 -1.424015 0.979090 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1734536 1.4612108 1.2679659 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 318.3963744769 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 106 RedAO= T EigKep= 7.47D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/152785/Gau-27800.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.012480 0.000517 -0.000380 Ang= -1.43 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17180784. 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) = -2728.64396947 A.U. after 14 cycles NFock= 14 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 -0.000754579 0.002685251 -0.000475530 2 6 -0.000091366 -0.000576006 0.000467324 3 6 0.000546098 0.000436470 -0.001304263 4 1 -0.000213747 0.000170709 0.000143837 5 1 0.000044716 0.000096958 0.000162887 6 1 -0.000205119 -0.000408181 0.000572182 7 6 0.001574004 -0.002848205 0.002718508 8 1 -0.000024829 0.000938250 -0.000786842 9 1 -0.000341322 0.000820391 -0.000533884 10 1 -0.001004512 0.000267119 -0.001125168 11 35 0.000286821 -0.000356960 0.000232806 12 1 0.000145167 -0.000595092 0.000338748 13 1 0.000038670 -0.000630704 -0.000410606 ------------------------------------------------------------------- Cartesian Forces: Max 0.002848205 RMS 0.000956044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001484312 RMS 0.000526152 Search for a local minimum. Step number 11 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -7.17D-05 DEPred=-1.59D-05 R= 4.50D+00 TightC=F SS= 1.41D+00 RLast= 8.11D-01 DXNew= 2.5354D+00 2.4316D+00 Trust test= 4.50D+00 RLast= 8.11D-01 DXMaxT set to 2.43D+00 ITU= 1 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00071 0.00729 0.01238 0.02014 0.05077 Eigenvalues --- 0.06733 0.06792 0.07636 0.08227 0.09200 Eigenvalues --- 0.13586 0.15407 0.15963 0.15994 0.16000 Eigenvalues --- 0.16154 0.16289 0.17167 0.17607 0.23657 Eigenvalues --- 0.24938 0.30138 0.32335 0.32647 0.33983 Eigenvalues --- 0.34151 0.34292 0.34531 0.34611 0.34926 Eigenvalues --- 0.36299 0.36518 0.40073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.44093722D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27918 0.36226 -0.92930 0.64796 -0.36010 Iteration 1 RMS(Cart)= 0.04679035 RMS(Int)= 0.00159926 Iteration 2 RMS(Cart)= 0.00164895 RMS(Int)= 0.00013899 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00013899 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77820 0.00030 0.00193 0.00014 0.00207 2.78027 R2 3.65275 0.00019 0.00658 -0.00118 0.00541 3.65816 R3 2.07698 0.00017 -0.00183 0.00139 -0.00044 2.07654 R4 2.08864 -0.00046 -0.00238 -0.00068 -0.00306 2.08558 R5 2.75186 -0.00011 -0.00116 0.00013 -0.00103 2.75083 R6 2.77696 -0.00015 0.00056 -0.00006 0.00050 2.77746 R7 2.09024 -0.00006 -0.00147 0.00020 -0.00127 2.08897 R8 2.05862 0.00015 0.00105 -0.00039 0.00066 2.05928 R9 2.08912 0.00008 0.00059 0.00037 0.00096 2.09008 R10 2.08344 0.00027 -0.00141 0.00019 -0.00122 2.08222 R11 2.05937 0.00064 0.00291 0.00057 0.00348 2.06285 R12 2.08920 -0.00080 -0.00119 -0.00105 -0.00224 2.08696 A1 2.06644 -0.00101 -0.00907 -0.00023 -0.00945 2.05699 A2 1.91679 -0.00066 0.00107 -0.00605 -0.00524 1.91155 A3 1.84805 0.00132 0.00661 0.00551 0.01227 1.86032 A4 1.90932 0.00027 -0.00023 -0.00219 -0.00286 1.90646 A5 1.88125 0.00020 -0.00837 0.00627 -0.00190 1.87934 A6 1.82564 0.00006 0.01320 -0.00304 0.01022 1.83585 A7 2.11852 -0.00032 0.00209 -0.00198 0.00011 2.11863 A8 2.05954 -0.00021 -0.00440 -0.00038 -0.00478 2.05476 A9 2.10511 0.00053 0.00231 0.00237 0.00468 2.10979 A10 1.89439 -0.00012 0.00554 -0.00131 0.00423 1.89862 A11 2.00156 -0.00008 -0.00479 0.00183 -0.00281 1.99875 A12 1.88799 0.00028 -0.00094 0.00036 -0.00043 1.88757 A13 1.94480 -0.00008 0.00451 -0.00010 0.00442 1.94921 A14 1.76715 0.00037 0.00750 -0.00113 0.00635 1.77350 A15 1.95241 -0.00031 -0.01078 -0.00005 -0.01056 1.94185 A16 1.90584 -0.00061 0.00573 -0.00250 0.00312 1.90897 A17 2.01005 -0.00066 -0.00879 -0.00160 -0.01031 1.99974 A18 1.87480 0.00148 0.00761 0.00268 0.01046 1.88526 A19 1.93721 -0.00034 -0.00546 -0.00204 -0.00765 1.92956 A20 1.79816 0.00074 0.01474 0.00443 0.01913 1.81729 A21 1.92488 -0.00041 -0.01140 -0.00015 -0.01123 1.91365 D1 0.06013 0.00056 0.03838 -0.01610 0.02204 0.08217 D2 -3.08796 0.00045 0.03754 -0.01374 0.02356 -3.06440 D3 2.26970 -0.00053 0.03023 -0.02510 0.00531 2.27501 D4 -0.87839 -0.00064 0.02939 -0.02275 0.00683 -0.87156 D5 -2.05160 -0.00009 0.04953 -0.02859 0.02099 -2.03061 D6 1.08350 -0.00021 0.04869 -0.02624 0.02251 1.10601 D7 0.95752 0.00002 -0.06833 0.00926 -0.05906 0.89846 D8 -3.13834 -0.00024 -0.06141 0.00943 -0.05189 3.09296 D9 -0.94606 -0.00048 -0.07904 0.01100 -0.06816 -1.01422 D10 -2.17741 0.00014 -0.06746 0.00686 -0.06059 -2.23800 D11 0.00992 -0.00012 -0.06054 0.00702 -0.05342 -0.04350 D12 2.20219 -0.00036 -0.07817 0.00859 -0.06969 2.13251 D13 -2.15699 0.00074 -0.07899 0.01113 -0.06790 -2.22489 D14 0.03592 -0.00072 -0.08864 0.00509 -0.08337 -0.04745 D15 2.18779 -0.00057 -0.10270 0.00586 -0.09699 2.09080 D16 0.97816 0.00062 -0.07983 0.01345 -0.06641 0.91175 D17 -3.11211 -0.00084 -0.08947 0.00741 -0.08188 3.08919 D18 -0.96025 -0.00068 -0.10354 0.00818 -0.09550 -1.05575 Item Value Threshold Converged? Maximum Force 0.001484 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.135017 0.001800 NO RMS Displacement 0.046738 0.001200 NO Predicted change in Energy=-1.430453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043376 -0.095173 -0.001595 2 6 0 0.025953 -0.080381 1.469484 3 6 0 1.251991 -0.209335 2.243564 4 1 0 1.985857 0.530023 1.873730 5 1 0 1.115581 -0.136307 3.322245 6 1 0 1.736999 -1.163318 1.964338 7 6 0 -1.274405 0.075916 2.136460 8 1 0 -1.217316 0.906034 2.858783 9 1 0 -2.118570 0.215133 1.458504 10 1 0 -1.445699 -0.816320 2.764319 11 35 0 1.733871 -0.431356 -0.882834 12 1 0 -0.705534 -0.809658 -0.370560 13 1 0 -0.315112 0.895310 -0.330925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471256 0.000000 3 C 2.552355 1.455678 0.000000 4 H 2.771452 2.092184 1.105435 0.000000 5 H 3.492739 2.150149 1.089722 1.816473 0.000000 6 H 2.806097 2.084541 1.106022 1.713927 1.812409 7 C 2.517359 1.469767 2.544703 3.302204 2.676408 8 H 3.282304 2.109238 2.778492 3.372244 2.596860 9 H 2.627202 2.164815 3.486713 4.137377 3.749236 10 H 3.222992 2.093792 2.813743 3.792278 2.708109 11 Br 1.935813 2.928065 3.171098 2.930254 4.260519 12 H 1.098859 2.110138 3.320532 3.751689 4.172131 13 H 1.103643 2.075998 3.209991 3.207553 4.056694 6 7 8 9 10 6 H 0.000000 7 C 3.260963 0.000000 8 H 3.716211 1.101864 0.000000 9 H 4.125701 1.091613 1.802881 0.000000 10 H 3.299992 1.104370 1.739995 1.794938 0.000000 11 Br 2.939756 4.292223 4.949526 4.554241 4.853822 12 H 3.397468 2.719008 3.692449 2.528309 3.221080 13 H 3.703693 2.771215 3.314864 2.630048 3.713279 11 12 13 11 Br 0.000000 12 H 2.521157 0.000000 13 H 2.502594 1.749547 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 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 0.309654 -0.851318 0.056554 2 6 0 1.496436 0.017073 0.011418 3 6 0 1.375237 1.467671 0.019981 4 1 0 0.729220 1.765881 0.865984 5 1 0 2.325551 2.000832 0.031660 6 1 0 0.758115 1.766962 -0.847699 7 6 0 2.815494 -0.629468 -0.036408 8 1 0 3.452031 -0.221107 0.764946 9 1 0 2.788839 -1.719624 0.013278 10 1 0 3.317755 -0.312424 -0.967456 11 35 0 -1.431425 -0.007952 -0.012379 12 1 0 0.377353 -1.607321 -0.738032 13 1 0 0.370083 -1.418629 1.001294 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1465005 1.4662747 1.2716669 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 318.5488648989 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 106 RedAO= T EigKep= 7.47D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/152785/Gau-27800.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002781 0.000131 -0.000732 Ang= 0.33 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=17180812. 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) = -2728.64409475 A.U. after 11 cycles NFock= 11 Conv=0.64D-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 0.001573456 0.000410704 0.000111994 2 6 -0.000477645 -0.000278499 -0.000024160 3 6 -0.000073429 0.000500876 0.000279294 4 1 -0.000069359 -0.000171446 0.000060954 5 1 -0.000014204 -0.000098374 0.000068961 6 1 -0.000022333 -0.000179076 -0.000173559 7 6 -0.000316039 0.000912348 -0.000251593 8 1 0.000062395 -0.000259597 0.000094291 9 1 0.000135673 -0.000199775 0.000063262 10 1 0.000217709 -0.000177026 0.000163624 11 35 -0.000227662 -0.000171212 -0.000160058 12 1 -0.000223162 -0.000133391 -0.000189973 13 1 -0.000565400 -0.000155532 -0.000043037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001573456 RMS 0.000365588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000734241 RMS 0.000216477 Search for a local minimum. Step number 12 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.25D-04 DEPred=-1.43D-04 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 4.0895D+00 7.7619D-01 Trust test= 8.76D-01 RLast= 2.59D-01 DXMaxT set to 2.43D+00 ITU= 1 1 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00064 0.00627 0.01239 0.02021 0.05147 Eigenvalues --- 0.06764 0.06887 0.07709 0.08250 0.09174 Eigenvalues --- 0.13693 0.15568 0.15980 0.16000 0.16045 Eigenvalues --- 0.16169 0.16249 0.17159 0.18171 0.23658 Eigenvalues --- 0.25704 0.30120 0.32382 0.32727 0.34000 Eigenvalues --- 0.34138 0.34331 0.34528 0.34621 0.35040 Eigenvalues --- 0.36362 0.36568 0.40548 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.15177850D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33470 0.02721 -0.40454 0.02280 0.01984 Iteration 1 RMS(Cart)= 0.04655893 RMS(Int)= 0.00105942 Iteration 2 RMS(Cart)= 0.00109241 RMS(Int)= 0.00008587 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00008587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78027 0.00029 -0.00007 0.00084 0.00077 2.78104 R2 3.65816 -0.00010 -0.00241 -0.00006 -0.00247 3.65569 R3 2.07654 0.00031 0.00172 0.00102 0.00274 2.07928 R4 2.08558 0.00006 -0.00108 -0.00049 -0.00157 2.08402 R5 2.75083 -0.00003 -0.00090 -0.00070 -0.00160 2.74923 R6 2.77746 -0.00003 0.00093 -0.00043 0.00051 2.77796 R7 2.08897 -0.00018 0.00193 -0.00026 0.00167 2.09064 R8 2.05928 0.00006 -0.00044 0.00044 0.00000 2.05927 R9 2.09008 0.00019 -0.00094 0.00025 -0.00069 2.08939 R10 2.08222 -0.00013 0.00220 0.00032 0.00252 2.08474 R11 2.06285 -0.00018 -0.00066 -0.00019 -0.00085 2.06200 R12 2.08696 0.00021 -0.00210 0.00007 -0.00203 2.08492 A1 2.05699 0.00073 0.00260 0.00149 0.00393 2.06092 A2 1.91155 -0.00019 -0.00937 -0.00401 -0.01339 1.89816 A3 1.86032 -0.00005 0.00742 0.00428 0.01159 1.87191 A4 1.90646 -0.00037 -0.00174 -0.00269 -0.00449 1.90197 A5 1.87934 0.00010 0.00471 0.00329 0.00776 1.88711 A6 1.83585 -0.00032 -0.00348 -0.00244 -0.00584 1.83001 A7 2.11863 0.00007 0.00010 0.00056 0.00066 2.11929 A8 2.05476 0.00034 -0.00051 0.00142 0.00091 2.05567 A9 2.10979 -0.00042 0.00040 -0.00198 -0.00158 2.10821 A10 1.89862 0.00011 -0.00771 0.00004 -0.00768 1.89094 A11 1.99875 0.00008 0.00237 -0.00086 0.00142 2.00017 A12 1.88757 -0.00031 0.00578 -0.00037 0.00534 1.89291 A13 1.94921 0.00002 -0.00304 -0.00007 -0.00316 1.94606 A14 1.77350 0.00001 -0.00370 0.00095 -0.00272 1.77078 A15 1.94185 0.00006 0.00589 0.00051 0.00626 1.94811 A16 1.90897 0.00007 -0.00945 -0.00176 -0.01126 1.89771 A17 1.99974 0.00008 0.00178 0.00014 0.00172 2.00146 A18 1.88526 -0.00040 0.00844 0.00067 0.00901 1.89427 A19 1.92956 0.00016 -0.00473 0.00002 -0.00483 1.92473 A20 1.81729 -0.00006 -0.00403 -0.00051 -0.00446 1.81283 A21 1.91365 0.00013 0.00822 0.00142 0.00941 1.92305 D1 0.08217 0.00015 -0.04566 -0.00861 -0.05420 0.02797 D2 -3.06440 0.00017 -0.04660 -0.00894 -0.05547 -3.11987 D3 2.27501 0.00005 -0.05455 -0.01477 -0.06926 2.20575 D4 -0.87156 0.00008 -0.05549 -0.01510 -0.07053 -0.94209 D5 -2.03061 -0.00043 -0.05913 -0.01732 -0.07658 -2.10719 D6 1.10601 -0.00040 -0.06007 -0.01765 -0.07785 1.02816 D7 0.89846 -0.00004 0.04691 0.00312 0.05000 0.94846 D8 3.09296 0.00013 0.03834 0.00241 0.04072 3.13368 D9 -1.01422 0.00004 0.05198 0.00218 0.05422 -0.96000 D10 -2.23800 -0.00007 0.04788 0.00345 0.05130 -2.18670 D11 -0.04350 0.00010 0.03931 0.00274 0.04202 -0.00148 D12 2.13251 0.00001 0.05295 0.00251 0.05552 2.18803 D13 -2.22489 -0.00019 0.05606 0.00252 0.05850 -2.16639 D14 -0.04745 0.00014 0.04327 0.00123 0.04446 -0.00299 D15 2.09080 0.00006 0.06097 0.00365 0.06475 2.15555 D16 0.91175 -0.00016 0.05512 0.00220 0.05724 0.96899 D17 3.08919 0.00017 0.04234 0.00091 0.04321 3.13240 D18 -1.05575 0.00009 0.06004 0.00333 0.06349 -0.99225 Item Value Threshold Converged? Maximum Force 0.000734 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.131155 0.001800 NO RMS Displacement 0.046569 0.001200 NO Predicted change in Energy=-1.875020D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046704 -0.095189 -0.002360 2 6 0 0.026125 -0.085455 1.469127 3 6 0 1.246897 -0.236974 2.245841 4 1 0 1.970597 0.529465 1.910029 5 1 0 1.104324 -0.205711 3.325742 6 1 0 1.750463 -1.168655 1.928238 7 6 0 -1.272474 0.091130 2.135058 8 1 0 -1.207430 0.958231 2.813994 9 1 0 -2.120257 0.204120 1.457461 10 1 0 -1.438136 -0.763552 2.812798 11 35 0 1.745708 -0.363690 -0.887575 12 1 0 -0.667164 -0.851705 -0.361183 13 1 0 -0.368365 0.868551 -0.341657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471662 0.000000 3 C 2.552445 1.454829 0.000000 4 H 2.783665 2.086503 1.106318 0.000000 5 H 3.493857 2.150348 1.089721 1.815257 0.000000 6 H 2.789683 2.087450 1.105658 1.712426 1.815978 7 C 2.518630 1.470035 2.543060 3.280287 2.674885 8 H 3.257974 2.102286 2.788375 3.331794 2.638343 9 H 2.629901 2.165859 3.486235 4.128650 3.749181 10 H 3.252164 2.099840 2.794303 3.755841 2.652998 11 Br 1.934506 2.930601 3.175400 2.945317 4.264783 12 H 1.100309 2.101862 3.292127 3.744839 4.141123 13 H 1.102814 2.084391 3.244442 3.264324 4.095445 6 7 8 9 10 6 H 0.000000 7 C 3.281460 0.000000 8 H 3.749312 1.103199 0.000000 9 H 4.133838 1.091165 1.800588 0.000000 10 H 3.333724 1.103294 1.737171 1.799616 0.000000 11 Br 2.928616 4.295648 4.916311 4.557114 4.897909 12 H 3.344671 2.736157 3.694524 2.556113 3.267465 13 H 3.713766 2.748802 3.266528 2.597579 3.709280 11 12 13 11 Br 0.000000 12 H 2.517380 0.000000 13 H 2.507140 1.746123 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 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 0.308291 -0.850017 0.016622 2 6 0 1.497511 0.016756 0.000817 3 6 0 1.379417 1.466777 0.005365 4 1 0 0.753638 1.762419 0.868462 5 1 0 2.330101 1.999378 0.000262 6 1 0 0.738920 1.768457 -0.843890 7 6 0 2.817199 -0.630756 -0.011716 8 1 0 3.402899 -0.257913 0.845600 9 1 0 2.789489 -1.721549 -0.005057 10 1 0 3.376719 -0.269553 -0.891334 11 35 0 -1.432986 -0.007492 -0.003879 12 1 0 0.373980 -1.556189 -0.824619 13 1 0 0.374249 -1.479377 0.919814 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1649165 1.4636836 1.2695155 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 318.4660110519 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 106 RedAO= T EigKep= 7.47D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/152785/Gau-27800.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.004081 0.000268 0.000222 Ang= -0.47 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=17180812. 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) = -2728.64412556 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 0.000460119 0.000924174 0.000210016 2 6 -0.000710042 -0.000298984 -0.000237307 3 6 0.000499377 0.000326329 -0.000049944 4 1 -0.000091025 -0.000116026 0.000154397 5 1 0.000044422 -0.000038632 0.000009048 6 1 -0.000091671 -0.000144505 0.000070633 7 6 0.000117931 0.000359049 0.000097183 8 1 0.000024926 -0.000063266 -0.000089215 9 1 -0.000022782 -0.000072804 -0.000013683 10 1 0.000019876 -0.000193114 -0.000069701 11 35 -0.000016316 -0.000214182 0.000044624 12 1 -0.000035887 -0.000251203 -0.000026712 13 1 -0.000198928 -0.000216837 -0.000099338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924174 RMS 0.000259420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398539 RMS 0.000138326 Search for a local minimum. Step number 13 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 12 13 DE= -3.08D-05 DEPred=-1.88D-05 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 4.0895D+00 7.4715D-01 Trust test= 1.64D+00 RLast= 2.49D-01 DXMaxT set to 2.43D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00050 0.00587 0.01239 0.02021 0.05188 Eigenvalues --- 0.06806 0.06966 0.07666 0.07979 0.08291 Eigenvalues --- 0.13607 0.15548 0.15980 0.16019 0.16073 Eigenvalues --- 0.16166 0.16197 0.17124 0.17616 0.23512 Eigenvalues --- 0.25141 0.30207 0.32417 0.32625 0.34011 Eigenvalues --- 0.34145 0.34287 0.34524 0.34599 0.34718 Eigenvalues --- 0.36524 0.37236 0.41010 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.74602800D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57412 -0.22312 -0.46236 -0.14231 0.25367 Iteration 1 RMS(Cart)= 0.02237043 RMS(Int)= 0.00030993 Iteration 2 RMS(Cart)= 0.00030332 RMS(Int)= 0.00005128 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78104 -0.00012 0.00078 -0.00071 0.00007 2.78111 R2 3.65569 -0.00001 -0.00103 0.00029 -0.00075 3.65494 R3 2.07928 0.00021 0.00178 0.00046 0.00224 2.08152 R4 2.08402 -0.00008 -0.00118 -0.00054 -0.00171 2.08230 R5 2.74923 0.00040 -0.00058 0.00111 0.00053 2.74976 R6 2.77796 -0.00016 0.00015 -0.00036 -0.00021 2.77776 R7 2.09064 -0.00018 0.00045 -0.00032 0.00013 2.09077 R8 2.05927 -0.00001 0.00001 -0.00001 0.00000 2.05928 R9 2.08939 0.00007 0.00010 -0.00027 -0.00016 2.08923 R10 2.08474 -0.00010 0.00091 -0.00005 0.00087 2.08561 R11 2.06200 0.00001 0.00005 -0.00008 -0.00003 2.06198 R12 2.08492 0.00011 -0.00127 0.00041 -0.00085 2.08407 A1 2.06092 -0.00008 0.00073 -0.00014 0.00043 2.06135 A2 1.89816 -0.00020 -0.00848 -0.00260 -0.01111 1.88705 A3 1.87191 0.00032 0.00924 0.00250 0.01165 1.88356 A4 1.90197 -0.00010 -0.00442 -0.00113 -0.00564 1.89632 A5 1.88711 0.00016 0.00632 0.00075 0.00688 1.89398 A6 1.83001 -0.00009 -0.00317 0.00085 -0.00226 1.82775 A7 2.11929 -0.00022 -0.00041 -0.00006 -0.00047 2.11882 A8 2.05567 0.00023 0.00024 0.00066 0.00090 2.05657 A9 2.10821 -0.00002 0.00017 -0.00059 -0.00042 2.10779 A10 1.89094 0.00014 -0.00289 0.00076 -0.00214 1.88880 A11 2.00017 0.00005 0.00105 -0.00066 0.00036 2.00053 A12 1.89291 -0.00012 0.00176 0.00035 0.00207 1.89498 A13 1.94606 -0.00008 -0.00104 -0.00029 -0.00134 1.94472 A14 1.77078 0.00007 -0.00051 0.00071 0.00020 1.77097 A15 1.94811 -0.00006 0.00153 -0.00065 0.00082 1.94893 A16 1.89771 -0.00001 -0.00533 0.00000 -0.00532 1.89239 A17 2.00146 0.00004 -0.00083 0.00132 0.00046 2.00192 A18 1.89427 -0.00019 0.00533 -0.00156 0.00372 1.89799 A19 1.92473 0.00005 -0.00301 0.00049 -0.00250 1.92222 A20 1.81283 0.00013 0.00121 -0.00051 0.00070 1.81353 A21 1.92305 0.00000 0.00297 0.00004 0.00293 1.92599 D1 0.02797 0.00024 -0.02231 -0.00583 -0.02810 -0.00013 D2 -3.11987 0.00026 -0.02143 -0.00435 -0.02574 3.13757 D3 2.20575 -0.00014 -0.03546 -0.00980 -0.04520 2.16054 D4 -0.94209 -0.00013 -0.03458 -0.00832 -0.04285 -0.98494 D5 -2.10719 -0.00019 -0.03854 -0.00880 -0.04744 -2.15463 D6 1.02816 -0.00017 -0.03767 -0.00733 -0.04509 0.98307 D7 0.94846 0.00000 0.01905 0.00019 0.01925 0.96770 D8 3.13368 0.00005 0.01614 -0.00007 0.01605 -3.13346 D9 -0.96000 -0.00009 0.02017 -0.00114 0.01906 -0.94094 D10 -2.18670 -0.00002 0.01816 -0.00133 0.01682 -2.16988 D11 -0.00148 0.00003 0.01524 -0.00159 0.01362 0.01214 D12 2.18803 -0.00011 0.01928 -0.00267 0.01663 2.20466 D13 -2.16639 -0.00004 0.02128 -0.00097 0.02032 -2.14608 D14 -0.00299 0.00004 0.01263 0.00062 0.01322 0.01024 D15 2.15555 -0.00008 0.01988 0.00040 0.02031 2.17585 D16 0.96899 -0.00002 0.02216 0.00049 0.02266 0.99165 D17 3.13240 0.00006 0.01350 0.00209 0.01556 -3.13522 D18 -0.99225 -0.00006 0.02075 0.00187 0.02264 -0.96961 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.069350 0.001800 NO RMS Displacement 0.022372 0.001200 NO Predicted change in Energy=-5.522274D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047785 -0.091891 -0.002563 2 6 0 0.025887 -0.084728 1.468958 3 6 0 1.245049 -0.249126 2.246108 4 1 0 1.967302 0.524830 1.924500 5 1 0 1.100469 -0.234441 3.326096 6 1 0 1.751898 -1.174089 1.914694 7 6 0 -1.271393 0.099542 2.135135 8 1 0 -1.201067 0.978678 2.798634 9 1 0 -2.120435 0.206806 1.458205 10 1 0 -1.437015 -0.742634 2.827644 11 35 0 1.751500 -0.326992 -0.887362 12 1 0 -0.641706 -0.876783 -0.351615 13 1 0 -0.401282 0.851396 -0.352920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471702 0.000000 3 C 2.552389 1.455110 0.000000 4 H 2.788990 2.085227 1.106386 0.000000 5 H 3.494058 2.150838 1.089722 1.814487 0.000000 6 H 2.784067 2.089138 1.105571 1.712548 1.816413 7 C 2.519252 1.469926 2.542904 3.273283 2.675007 8 H 3.248455 2.098640 2.792180 3.317929 2.654608 9 H 2.631395 2.166058 3.486423 4.126520 3.749392 10 H 3.261621 2.102130 2.788404 3.743195 2.635439 11 Br 1.934112 2.930645 3.175090 2.945970 4.264463 12 H 1.101494 2.094640 3.271385 3.735256 4.119871 13 H 1.101908 2.092377 3.267492 3.302042 4.119401 6 7 8 9 10 6 H 0.000000 7 C 3.288011 0.000000 8 H 3.759755 1.103657 0.000000 9 H 4.136449 1.091152 1.799382 0.000000 10 H 3.344965 1.102842 1.737651 1.801073 0.000000 11 Br 2.927301 4.295964 4.899898 4.558345 4.913314 12 H 3.309665 2.744748 3.698607 2.576093 3.279970 13 H 3.725701 2.740948 3.253944 2.578984 3.705356 11 12 13 11 Br 0.000000 12 H 2.513310 0.000000 13 H 2.511712 1.744823 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 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 0.307936 -0.850063 -0.002173 2 6 0 1.497587 0.016330 -0.002638 3 6 0 1.379233 1.466618 -0.001399 4 1 0 0.757828 1.762249 0.864942 5 1 0 2.329624 1.999702 -0.009951 6 1 0 0.734533 1.768061 -0.847437 7 6 0 2.817591 -0.630401 0.000659 8 1 0 3.380329 -0.270222 0.879098 9 1 0 2.790945 -1.721201 -0.006939 10 1 0 3.398388 -0.254945 -0.858391 11 35 0 -1.432960 -0.007410 0.000364 12 1 0 0.372939 -1.521694 -0.872791 13 1 0 0.374938 -1.517511 0.872026 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1669186 1.4636660 1.2694871 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 318.4734953845 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 106 RedAO= T EigKep= 7.47D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/152785/Gau-27800.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002060 0.000158 -0.000019 Ang= -0.24 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=17180812. 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) = -2728.64413568 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -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 -0.000033753 0.000358338 0.000164337 2 6 -0.000384114 -0.000110245 -0.000225489 3 6 0.000390998 0.000140215 -0.000105726 4 1 -0.000064679 -0.000056698 0.000097121 5 1 -0.000002200 -0.000011368 0.000004253 6 1 -0.000098594 -0.000068343 0.000089395 7 6 0.000141023 0.000197749 0.000058969 8 1 -0.000037657 -0.000052584 -0.000042704 9 1 -0.000013993 -0.000036437 -0.000029996 10 1 -0.000026895 -0.000101740 -0.000036323 11 35 0.000068152 -0.000053326 0.000016990 12 1 0.000032706 -0.000132483 0.000037297 13 1 0.000029005 -0.000073078 -0.000028123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390998 RMS 0.000134759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234012 RMS 0.000073522 Search for a local minimum. Step number 14 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 12 13 14 DE= -1.01D-05 DEPred=-5.52D-06 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 4.0895D+00 3.5553D-01 Trust test= 1.83D+00 RLast= 1.19D-01 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00058 0.00467 0.01237 0.02009 0.05126 Eigenvalues --- 0.06188 0.06970 0.07210 0.07759 0.08315 Eigenvalues --- 0.13611 0.15538 0.15969 0.16021 0.16081 Eigenvalues --- 0.16147 0.16207 0.16928 0.17279 0.23408 Eigenvalues --- 0.24806 0.30122 0.32456 0.32518 0.34007 Eigenvalues --- 0.34021 0.34200 0.34483 0.34544 0.34654 Eigenvalues --- 0.36427 0.36840 0.41354 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.55477948D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53479 -0.70642 0.12238 -0.01285 0.06209 Iteration 1 RMS(Cart)= 0.00749351 RMS(Int)= 0.00004977 Iteration 2 RMS(Cart)= 0.00004128 RMS(Int)= 0.00002699 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78111 -0.00019 -0.00008 -0.00045 -0.00053 2.78058 R2 3.65494 0.00005 0.00039 0.00009 0.00048 3.65542 R3 2.08152 0.00007 0.00044 0.00010 0.00055 2.08207 R4 2.08230 -0.00006 -0.00045 0.00007 -0.00038 2.08192 R5 2.74976 0.00023 0.00072 0.00023 0.00096 2.75071 R6 2.77776 -0.00008 -0.00035 0.00006 -0.00029 2.77747 R7 2.09077 -0.00010 -0.00057 -0.00027 -0.00083 2.08993 R8 2.05928 0.00000 0.00007 -0.00001 0.00007 2.05934 R9 2.08923 -0.00001 0.00022 0.00003 0.00024 2.08947 R10 2.08561 -0.00006 -0.00037 -0.00029 -0.00066 2.08495 R11 2.06198 0.00002 0.00026 -0.00001 0.00025 2.06223 R12 2.08407 0.00006 0.00025 0.00021 0.00046 2.08453 A1 2.06135 -0.00009 -0.00087 0.00068 -0.00015 2.06120 A2 1.88705 -0.00011 -0.00204 -0.00027 -0.00232 1.88472 A3 1.88356 0.00013 0.00295 -0.00071 0.00228 1.88583 A4 1.89632 0.00001 -0.00199 0.00027 -0.00171 1.89462 A5 1.89398 0.00003 0.00162 -0.00029 0.00140 1.89539 A6 1.82775 0.00004 0.00034 0.00029 0.00060 1.82836 A7 2.11882 -0.00014 -0.00041 -0.00016 -0.00058 2.11824 A8 2.05657 0.00009 0.00040 0.00002 0.00041 2.05698 A9 2.10779 0.00005 0.00002 0.00015 0.00017 2.10796 A10 1.88880 0.00008 0.00155 0.00078 0.00233 1.89113 A11 2.00053 -0.00001 -0.00043 -0.00019 -0.00059 1.99994 A12 1.89498 -0.00006 -0.00087 -0.00089 -0.00174 1.89323 A13 1.94472 -0.00003 0.00038 0.00048 0.00088 1.94560 A14 1.77097 0.00007 0.00122 0.00054 0.00175 1.77273 A15 1.94893 -0.00004 -0.00172 -0.00063 -0.00230 1.94663 A16 1.89239 0.00007 0.00075 0.00135 0.00211 1.89450 A17 2.00192 -0.00002 -0.00041 -0.00026 -0.00061 2.00130 A18 1.89799 -0.00006 -0.00101 -0.00084 -0.00182 1.89617 A19 1.92222 0.00000 0.00030 0.00048 0.00082 1.92304 A20 1.81353 0.00004 0.00195 0.00006 0.00198 1.81551 A21 1.92599 -0.00002 -0.00154 -0.00073 -0.00219 1.92379 D1 -0.00013 0.00006 0.00229 -0.00294 -0.00067 -0.00080 D2 3.13757 0.00007 0.00400 -0.00160 0.00238 3.13995 D3 2.16054 -0.00009 -0.00278 -0.00230 -0.00509 2.15545 D4 -0.98494 -0.00008 -0.00107 -0.00096 -0.00204 -0.98699 D5 -2.15463 -0.00003 -0.00201 -0.00244 -0.00441 -2.15904 D6 0.98307 -0.00002 -0.00030 -0.00110 -0.00136 0.98171 D7 0.96770 0.00001 -0.00664 -0.00241 -0.00904 0.95866 D8 -3.13346 0.00002 -0.00517 -0.00130 -0.00647 -3.13992 D9 -0.94094 -0.00009 -0.00834 -0.00299 -0.01135 -0.95229 D10 -2.16988 -0.00001 -0.00840 -0.00380 -0.01218 -2.18206 D11 0.01214 0.00000 -0.00693 -0.00269 -0.00960 0.00254 D12 2.20466 -0.00010 -0.01010 -0.00437 -0.01449 2.19017 D13 -2.14608 -0.00002 -0.00918 -0.00347 -0.01262 -2.15870 D14 0.01024 0.00002 -0.00837 -0.00198 -0.01034 -0.00011 D15 2.17585 -0.00006 -0.01125 -0.00380 -0.01509 2.16076 D16 0.99165 -0.00001 -0.00748 -0.00214 -0.00959 0.98206 D17 -3.13522 0.00003 -0.00668 -0.00065 -0.00732 3.14065 D18 -0.96961 -0.00005 -0.00955 -0.00247 -0.01206 -0.98167 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.020244 0.001800 NO RMS Displacement 0.007494 0.001200 NO Predicted change in Energy=-2.326800D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047710 -0.090228 -0.002351 2 6 0 0.025989 -0.081584 1.468883 3 6 0 1.246028 -0.245914 2.245619 4 1 0 1.973248 0.520225 1.918061 5 1 0 1.102416 -0.223729 3.325645 6 1 0 1.744804 -1.178006 1.921586 7 6 0 -1.271265 0.100000 2.135512 8 1 0 -1.201106 0.971542 2.808399 9 1 0 -2.119261 0.214533 1.458246 10 1 0 -1.439695 -0.750902 2.816975 11 35 0 1.751718 -0.325950 -0.886976 12 1 0 -0.638944 -0.879452 -0.348123 13 1 0 -0.404650 0.850032 -0.355962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471420 0.000000 3 C 2.552170 1.455616 0.000000 4 H 2.787172 2.087044 1.105944 0.000000 5 H 3.493677 2.150921 1.089758 1.814692 0.000000 6 H 2.786561 2.088397 1.105698 1.713530 1.815127 7 C 2.519195 1.469775 2.543334 3.278833 2.674991 8 H 3.253799 2.099796 2.790589 3.327599 2.646210 9 H 2.630966 2.165617 3.486708 4.129589 3.749460 10 H 3.255375 2.100850 2.791876 3.751266 2.645559 11 Br 1.934366 2.930516 3.174158 2.938251 4.263592 12 H 1.101784 2.092903 3.268331 3.730715 4.118116 13 H 1.101707 2.093662 3.270177 3.306713 4.120490 6 7 8 9 10 6 H 0.000000 7 C 3.282641 0.000000 8 H 3.753049 1.103306 0.000000 9 H 4.133381 1.091285 1.799717 0.000000 10 H 3.335442 1.103084 1.738911 1.800005 0.000000 11 Br 2.934974 4.295963 4.904942 4.558143 4.907643 12 H 3.304991 2.743647 3.702139 2.578974 3.267350 13 H 3.730993 2.742447 3.265316 2.575869 3.701600 11 12 13 11 Br 0.000000 12 H 2.512368 0.000000 13 H 2.512933 1.745300 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 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 0.308295 -0.850270 -0.000955 2 6 0 1.497589 0.016133 -0.000661 3 6 0 1.378142 1.466840 -0.000516 4 1 0 0.748292 1.764318 0.858500 5 1 0 2.328530 2.000068 -0.001951 6 1 0 0.743514 1.766230 -0.855023 7 6 0 2.817822 -0.629792 0.000581 8 1 0 3.387435 -0.262424 0.871137 9 1 0 2.791084 -1.720750 0.001289 10 1 0 3.390685 -0.262932 -0.867772 11 35 0 -1.432832 -0.007509 0.000218 12 1 0 0.374001 -1.517979 -0.874898 13 1 0 0.374492 -1.521178 0.870399 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1658475 1.4638790 1.2696513 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 318.4766859289 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 106 RedAO= T EigKep= 7.47D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/152785/Gau-27800.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000252 0.000023 -0.000075 Ang= 0.03 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=17180812. 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) = -2728.64413881 A.U. after 9 cycles NFock= 9 Conv=0.97D-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 -0.000021571 -0.000037732 0.000022637 2 6 0.000053647 -0.000011923 -0.000042585 3 6 -0.000005164 0.000055250 0.000061129 4 1 -0.000005236 -0.000026093 0.000006054 5 1 -0.000025793 -0.000011430 0.000003425 6 1 -0.000010118 -0.000016927 -0.000014422 7 6 -0.000090218 0.000151206 -0.000189807 8 1 -0.000019102 -0.000085195 0.000067231 9 1 0.000031985 -0.000035113 0.000004764 10 1 0.000033704 0.000004875 0.000088085 11 35 0.000005812 0.000019835 0.000021659 12 1 0.000016382 0.000019532 -0.000012185 13 1 0.000035672 -0.000026285 -0.000015985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189807 RMS 0.000053225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091994 RMS 0.000029648 Search for a local minimum. Step number 15 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 12 13 14 15 DE= -3.13D-06 DEPred=-2.33D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-02 DXNew= 4.0895D+00 1.2002D-01 Trust test= 1.35D+00 RLast= 4.00D-02 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00054 0.00414 0.01213 0.01956 0.05201 Eigenvalues --- 0.05520 0.06904 0.07236 0.08033 0.08703 Eigenvalues --- 0.13521 0.15522 0.15887 0.16006 0.16129 Eigenvalues --- 0.16181 0.16316 0.16577 0.17213 0.23456 Eigenvalues --- 0.24664 0.30158 0.32223 0.32514 0.33782 Eigenvalues --- 0.34006 0.34198 0.34492 0.34562 0.34640 Eigenvalues --- 0.36446 0.36605 0.40763 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.31887435D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09052 -0.08621 -0.03223 -0.00654 0.03446 Iteration 1 RMS(Cart)= 0.00071354 RMS(Int)= 0.00000480 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78058 -0.00001 -0.00014 0.00008 -0.00006 2.78052 R2 3.65542 -0.00002 -0.00008 0.00000 -0.00008 3.65534 R3 2.08207 -0.00002 0.00000 -0.00005 -0.00005 2.08202 R4 2.08192 -0.00003 0.00011 -0.00015 -0.00004 2.08188 R5 2.75071 -0.00001 0.00017 -0.00008 0.00009 2.75080 R6 2.77747 0.00003 -0.00006 0.00008 0.00002 2.77749 R7 2.08993 -0.00002 -0.00008 -0.00004 -0.00012 2.08981 R8 2.05934 0.00000 -0.00002 0.00002 0.00000 2.05934 R9 2.08947 0.00002 0.00001 0.00007 0.00007 2.08954 R10 2.08495 -0.00002 -0.00008 -0.00003 -0.00011 2.08483 R11 2.06223 -0.00004 -0.00007 -0.00005 -0.00013 2.06210 R12 2.08453 0.00005 0.00017 0.00006 0.00023 2.08475 A1 2.06120 -0.00002 0.00020 -0.00025 -0.00003 2.06117 A2 1.88472 0.00003 0.00030 0.00003 0.00033 1.88505 A3 1.88583 0.00002 -0.00049 0.00052 0.00003 1.88586 A4 1.89462 0.00001 0.00005 -0.00001 0.00005 1.89467 A5 1.89539 -0.00002 0.00001 -0.00029 -0.00027 1.89511 A6 1.82836 -0.00002 -0.00014 0.00003 -0.00012 1.82824 A7 2.11824 0.00001 -0.00008 0.00011 0.00003 2.11827 A8 2.05698 0.00003 0.00018 0.00002 0.00020 2.05718 A9 2.10796 -0.00004 -0.00010 -0.00012 -0.00023 2.10773 A10 1.89113 0.00002 0.00027 0.00011 0.00038 1.89151 A11 1.99994 -0.00001 0.00001 -0.00007 -0.00006 1.99988 A12 1.89323 -0.00004 -0.00028 -0.00024 -0.00052 1.89271 A13 1.94560 0.00002 0.00001 0.00021 0.00022 1.94582 A14 1.77273 0.00000 0.00002 0.00006 0.00008 1.77280 A15 1.94663 0.00002 -0.00002 -0.00006 -0.00008 1.94655 A16 1.89450 0.00006 0.00038 0.00021 0.00059 1.89510 A17 2.00130 0.00001 0.00025 0.00004 0.00030 2.00160 A18 1.89617 -0.00004 -0.00076 0.00003 -0.00073 1.89544 A19 1.92304 0.00002 0.00046 0.00020 0.00067 1.92371 A20 1.81551 -0.00009 -0.00035 -0.00072 -0.00107 1.81444 A21 1.92379 0.00003 -0.00006 0.00016 0.00010 1.92389 D1 -0.00080 -0.00002 0.00057 -0.00060 -0.00003 -0.00083 D2 3.13995 -0.00002 0.00084 -0.00025 0.00060 3.14054 D3 2.15545 0.00000 0.00109 -0.00078 0.00031 2.15576 D4 -0.98699 0.00001 0.00136 -0.00042 0.00093 -0.98606 D5 -2.15904 0.00000 0.00081 -0.00047 0.00034 -2.15870 D6 0.98171 0.00001 0.00108 -0.00012 0.00097 0.98267 D7 0.95866 -0.00001 -0.00010 -0.00046 -0.00055 0.95811 D8 -3.13992 0.00002 0.00013 -0.00014 -0.00001 -3.13993 D9 -0.95229 0.00000 -0.00011 -0.00046 -0.00057 -0.95286 D10 -2.18206 -0.00002 -0.00037 -0.00082 -0.00119 -2.18326 D11 0.00254 0.00001 -0.00014 -0.00051 -0.00065 0.00189 D12 2.19017 -0.00001 -0.00039 -0.00083 -0.00121 2.18896 D13 -2.15870 -0.00006 -0.00035 -0.00098 -0.00133 -2.16003 D14 -0.00011 0.00003 0.00075 -0.00053 0.00022 0.00011 D15 2.16076 0.00004 0.00026 -0.00027 -0.00001 2.16075 D16 0.98206 -0.00005 -0.00008 -0.00063 -0.00071 0.98135 D17 3.14065 0.00004 0.00102 -0.00018 0.00084 3.14148 D18 -0.98167 0.00005 0.00052 0.00008 0.00061 -0.98106 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002049 0.001800 NO RMS Displacement 0.000714 0.001200 YES Predicted change in Energy=-2.088288D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047787 -0.090153 -0.002520 2 6 0 0.025965 -0.081107 1.468680 3 6 0 1.245928 -0.245508 2.245606 4 1 0 1.973796 0.519817 1.917804 5 1 0 1.102150 -0.222977 3.325603 6 1 0 1.743812 -1.178237 1.921902 7 6 0 -1.271286 0.100136 2.135435 8 1 0 -1.201596 0.970908 2.809269 9 1 0 -2.119588 0.213974 1.458545 10 1 0 -1.438611 -0.751073 2.816982 11 35 0 1.751797 -0.326456 -0.886892 12 1 0 -0.639169 -0.879000 -0.348469 13 1 0 -0.403994 0.850244 -0.356432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471389 0.000000 3 C 2.552204 1.455662 0.000000 4 H 2.787331 2.087311 1.105880 0.000000 5 H 3.493668 2.150921 1.089758 1.814775 0.000000 6 H 2.786364 2.088085 1.105738 1.713563 1.815111 7 C 2.519328 1.469787 2.543221 3.279337 2.674714 8 H 3.254684 2.100196 2.790656 3.328860 2.645601 9 H 2.631486 2.165773 3.486730 4.130406 3.749190 10 H 3.255117 2.100418 2.790845 3.750761 2.644436 11 Br 1.934322 2.930429 3.174114 2.937990 4.263551 12 H 1.101758 2.093100 3.268659 3.730988 4.118417 13 H 1.101684 2.093637 3.270095 3.306844 4.120395 6 7 8 9 10 6 H 0.000000 7 C 3.281866 0.000000 8 H 3.752555 1.103246 0.000000 9 H 4.132651 1.091217 1.800032 0.000000 10 H 3.333384 1.103205 1.738233 1.800110 0.000000 11 Br 2.935118 4.295984 4.905843 4.558592 4.906902 12 H 3.304954 2.743731 3.702674 2.579056 3.267346 13 H 3.730765 2.743038 3.266863 2.577256 3.702054 11 12 13 11 Br 0.000000 12 H 2.512354 0.000000 13 H 2.512657 1.745181 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 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 0.308189 -0.850355 -0.000659 2 6 0 1.497510 0.015960 -0.000288 3 6 0 1.378186 1.466723 -0.000366 4 1 0 0.747824 1.764721 0.858011 5 1 0 2.328654 1.999809 -0.001709 6 1 0 0.744133 1.765546 -0.855549 7 6 0 2.817843 -0.629789 0.000457 8 1 0 3.388563 -0.262016 0.870039 9 1 0 2.791581 -1.720690 0.000559 10 1 0 3.389919 -0.262041 -0.868193 11 35 0 -1.432825 -0.007460 0.000149 12 1 0 0.373843 -1.518546 -0.874205 13 1 0 0.373998 -1.520900 0.870974 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1666327 1.4638715 1.2696560 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 318.4795410585 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 106 RedAO= T EigKep= 7.47D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/152785/Gau-27800.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000030 -0.000002 0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17180812. 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) = -2728.64413909 A.U. after 7 cycles NFock= 7 Conv=0.78D-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 -0.000020768 -0.000021972 0.000001654 2 6 0.000025155 -0.000001008 0.000015601 3 6 -0.000030304 0.000030135 0.000026609 4 1 0.000004349 -0.000012119 0.000003278 5 1 -0.000016535 -0.000002575 0.000002273 6 1 0.000001152 -0.000007682 0.000000414 7 6 -0.000024677 0.000013355 -0.000083629 8 1 -0.000007583 -0.000012546 0.000016104 9 1 0.000008446 -0.000002689 -0.000010002 10 1 0.000001300 0.000006364 0.000016911 11 35 0.000029085 0.000006632 0.000011768 12 1 0.000012548 0.000006457 0.000000887 13 1 0.000017832 -0.000002351 -0.000001867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083629 RMS 0.000019721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024516 RMS 0.000009069 Search for a local minimum. Step number 16 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 12 13 14 15 16 DE= -2.76D-07 DEPred=-2.09D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 3.63D-03 DXMaxT set to 2.43D+00 ITU= 0 1 1 1 1 1 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00050 0.00401 0.01175 0.01963 0.05053 Eigenvalues --- 0.05592 0.06532 0.07044 0.07269 0.08222 Eigenvalues --- 0.13577 0.15497 0.15777 0.15978 0.16088 Eigenvalues --- 0.16160 0.16251 0.16633 0.17479 0.23441 Eigenvalues --- 0.25141 0.30174 0.32086 0.32509 0.33840 Eigenvalues --- 0.34015 0.34095 0.34467 0.34579 0.34637 Eigenvalues --- 0.36381 0.36891 0.40609 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.27381020D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29672 -0.24814 -0.09518 0.05765 -0.01105 Iteration 1 RMS(Cart)= 0.00088018 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78052 -0.00001 -0.00004 0.00000 -0.00004 2.78048 R2 3.65534 0.00001 0.00001 0.00008 0.00008 3.65542 R3 2.08202 -0.00001 -0.00006 -0.00001 -0.00007 2.08195 R4 2.08188 0.00000 0.00003 0.00000 0.00003 2.08191 R5 2.75080 -0.00002 0.00003 -0.00005 -0.00002 2.75078 R6 2.77749 -0.00001 0.00001 -0.00005 -0.00004 2.77745 R7 2.08981 0.00000 -0.00006 0.00000 -0.00006 2.08975 R8 2.05934 0.00000 0.00000 -0.00002 -0.00001 2.05933 R9 2.08954 0.00001 0.00003 0.00005 0.00008 2.08963 R10 2.08483 0.00001 -0.00008 0.00003 -0.00005 2.08479 R11 2.06210 -0.00001 -0.00003 -0.00001 -0.00004 2.06206 R12 2.08475 0.00001 0.00011 0.00001 0.00011 2.08487 A1 2.06117 -0.00001 0.00001 -0.00006 -0.00005 2.06113 A2 1.88505 0.00000 0.00036 -0.00002 0.00033 1.88539 A3 1.88586 0.00000 -0.00030 -0.00001 -0.00030 1.88556 A4 1.89467 0.00001 0.00015 0.00007 0.00021 1.89489 A5 1.89511 0.00000 -0.00025 0.00005 -0.00020 1.89491 A6 1.82824 0.00000 0.00004 -0.00002 0.00001 1.82825 A7 2.11827 0.00000 0.00001 0.00002 0.00003 2.11830 A8 2.05718 -0.00001 0.00005 -0.00008 -0.00003 2.05714 A9 2.10773 0.00001 -0.00006 0.00007 0.00001 2.10774 A10 1.89151 0.00001 0.00024 0.00006 0.00030 1.89181 A11 1.99988 0.00000 -0.00005 0.00005 0.00000 1.99988 A12 1.89271 -0.00001 -0.00028 -0.00008 -0.00036 1.89235 A13 1.94582 0.00001 0.00014 0.00009 0.00023 1.94604 A14 1.77280 -0.00001 0.00007 -0.00014 -0.00007 1.77273 A15 1.94655 0.00001 -0.00010 -0.00001 -0.00011 1.94644 A16 1.89510 0.00001 0.00040 -0.00008 0.00032 1.89542 A17 2.00160 0.00001 0.00006 0.00007 0.00012 2.00172 A18 1.89544 -0.00001 -0.00038 0.00000 -0.00038 1.89506 A19 1.92371 0.00001 0.00030 0.00003 0.00033 1.92404 A20 1.81444 -0.00002 -0.00030 -0.00010 -0.00040 1.81404 A21 1.92389 0.00001 -0.00011 0.00007 -0.00005 1.92384 D1 -0.00083 -0.00001 0.00067 -0.00014 0.00053 -0.00030 D2 3.14054 -0.00001 0.00088 -0.00012 0.00076 3.14130 D3 2.15576 0.00000 0.00119 -0.00012 0.00107 2.15683 D4 -0.98606 0.00000 0.00139 -0.00010 0.00129 -0.98476 D5 -2.15870 0.00000 0.00125 -0.00016 0.00110 -2.15760 D6 0.98267 0.00000 0.00146 -0.00014 0.00132 0.98399 D7 0.95811 -0.00001 -0.00095 -0.00036 -0.00131 0.95680 D8 -3.13993 0.00000 -0.00061 -0.00015 -0.00077 -3.14070 D9 -0.95286 0.00000 -0.00101 -0.00019 -0.00120 -0.95406 D10 -2.18326 -0.00001 -0.00116 -0.00037 -0.00154 -2.18479 D11 0.00189 0.00000 -0.00083 -0.00017 -0.00100 0.00089 D12 2.18896 0.00000 -0.00123 -0.00021 -0.00143 2.18753 D13 -2.16003 -0.00002 -0.00131 -0.00024 -0.00155 -2.16157 D14 0.00011 0.00000 -0.00056 -0.00022 -0.00078 -0.00067 D15 2.16075 0.00001 -0.00097 -0.00008 -0.00105 2.15970 D16 0.98135 -0.00001 -0.00110 -0.00022 -0.00132 0.98002 D17 3.14148 0.00000 -0.00036 -0.00020 -0.00056 3.14093 D18 -0.98106 0.00001 -0.00076 -0.00007 -0.00083 -0.98189 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002869 0.001800 NO RMS Displacement 0.000880 0.001200 YES Predicted change in Energy=-3.468159D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047772 -0.090206 -0.002527 2 6 0 0.025983 -0.080888 1.468650 3 6 0 1.245964 -0.244924 2.245606 4 1 0 1.974383 0.519463 1.916945 5 1 0 1.102285 -0.221459 3.325588 6 1 0 1.743102 -1.178371 1.922677 7 6 0 -1.271328 0.099961 2.135347 8 1 0 -1.201853 0.969855 2.810295 9 1 0 -2.119628 0.214099 1.458540 10 1 0 -1.438449 -0.751944 2.816171 11 35 0 1.751761 -0.327282 -0.886831 12 1 0 -0.639791 -0.878392 -0.348664 13 1 0 -0.403209 0.850655 -0.356283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471368 0.000000 3 C 2.552195 1.455651 0.000000 4 H 2.787094 2.087499 1.105847 0.000000 5 H 3.493648 2.150908 1.089751 1.814882 0.000000 6 H 2.786513 2.087847 1.105782 1.713524 1.815073 7 C 2.519264 1.469764 2.543199 3.279988 2.674701 8 H 3.255343 2.100393 2.790406 3.330075 2.644580 9 H 2.631528 2.165817 3.486743 4.130896 3.749173 10 H 3.254506 2.100164 2.790822 3.751334 2.645042 11 Br 1.934367 2.930411 3.174078 2.937294 4.263507 12 H 1.101722 2.093298 3.269188 3.731070 4.119043 13 H 1.101702 2.093409 3.269539 3.306085 4.119723 6 7 8 9 10 6 H 0.000000 7 C 3.281181 0.000000 8 H 3.751733 1.103221 0.000000 9 H 4.132200 1.091195 1.800199 0.000000 10 H 3.332032 1.103265 1.737988 1.800112 0.000000 11 Br 2.935602 4.295947 4.906642 4.558674 4.906119 12 H 3.305624 2.743414 3.702830 2.578651 3.266500 13 H 3.730583 2.743245 3.267913 2.577767 3.701960 11 12 13 11 Br 0.000000 12 H 2.512542 0.000000 13 H 2.512550 1.745174 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 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 0.308223 -0.850393 -0.000177 2 6 0 1.497497 0.015951 -0.000047 3 6 0 1.378162 1.466703 -0.000134 4 1 0 0.746895 1.764933 0.857455 5 1 0 2.328618 1.999796 -0.000907 6 1 0 0.744900 1.765217 -0.856068 7 6 0 2.817810 -0.629788 0.000170 8 1 0 3.389662 -0.261160 0.868614 9 1 0 2.791680 -1.720670 0.000878 10 1 0 3.388911 -0.262458 -0.869374 11 35 0 -1.432821 -0.007457 0.000037 12 1 0 0.373966 -1.519486 -0.872978 13 1 0 0.373949 -1.520015 0.872195 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1667761 1.4638883 1.2696687 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 318.4803227663 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 106 RedAO= T EigKep= 7.47D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/152785/Gau-27800.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000075 -0.000001 -0.000004 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17180812. 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) = -2728.64413911 A.U. after 7 cycles NFock= 7 Conv=0.54D-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 0.000003517 0.000001874 -0.000012775 2 6 0.000011158 -0.000000177 0.000019327 3 6 -0.000023359 0.000011644 0.000012481 4 1 0.000001242 -0.000004761 0.000007753 5 1 -0.000012411 0.000000491 0.000006157 6 1 0.000000382 -0.000001043 0.000009165 7 6 -0.000005541 -0.000014644 -0.000020785 8 1 -0.000008016 0.000005917 -0.000006545 9 1 0.000000919 0.000002028 -0.000014562 10 1 -0.000010612 0.000004316 -0.000007672 11 35 0.000014674 -0.000002043 0.000013920 12 1 0.000014158 -0.000002116 -0.000003058 13 1 0.000013888 -0.000001485 -0.000003405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023359 RMS 0.000010047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010271 RMS 0.000003166 Search for a local minimum. Step number 17 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 12 13 14 15 16 17 DE= -1.76D-08 DEPred=-3.47D-08 R= 5.07D-01 Trust test= 5.07D-01 RLast= 4.87D-03 DXMaxT set to 2.43D+00 ITU= 0 0 1 1 1 1 1 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00049 0.00396 0.01125 0.01954 0.05275 Eigenvalues --- 0.05466 0.05801 0.07110 0.07272 0.08256 Eigenvalues --- 0.13503 0.15563 0.15760 0.15929 0.16129 Eigenvalues --- 0.16161 0.16345 0.16615 0.17518 0.23266 Eigenvalues --- 0.24997 0.30277 0.32055 0.32464 0.33813 Eigenvalues --- 0.33998 0.34043 0.34400 0.34621 0.34636 Eigenvalues --- 0.36178 0.36861 0.40940 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.20446375D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.25055 -0.31584 0.06497 0.00032 0.00000 Iteration 1 RMS(Cart)= 0.00023803 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78048 0.00001 -0.00001 0.00004 0.00003 2.78051 R2 3.65542 0.00000 0.00003 -0.00003 0.00000 3.65542 R3 2.08195 0.00000 -0.00001 0.00000 -0.00002 2.08193 R4 2.08191 0.00000 0.00001 -0.00001 0.00000 2.08192 R5 2.75078 -0.00001 -0.00001 -0.00002 -0.00003 2.75075 R6 2.77745 0.00000 -0.00001 0.00000 -0.00001 2.77744 R7 2.08975 0.00000 -0.00001 0.00000 -0.00001 2.08974 R8 2.05933 0.00000 0.00000 0.00000 0.00000 2.05933 R9 2.08963 0.00000 0.00002 0.00001 0.00002 2.08965 R10 2.08479 0.00001 0.00000 0.00001 0.00001 2.08479 R11 2.06206 0.00000 0.00000 0.00000 -0.00001 2.06205 R12 2.08487 0.00000 0.00001 0.00000 0.00001 2.08488 A1 2.06113 0.00000 -0.00001 -0.00002 -0.00003 2.06109 A2 1.88539 0.00000 0.00006 0.00000 0.00007 1.88545 A3 1.88556 0.00000 -0.00008 0.00003 -0.00005 1.88551 A4 1.89489 0.00000 0.00005 -0.00003 0.00002 1.89491 A5 1.89491 0.00000 -0.00003 -0.00001 -0.00004 1.89487 A6 1.82825 0.00000 0.00001 0.00003 0.00004 1.82829 A7 2.11830 0.00000 0.00000 0.00000 0.00001 2.11831 A8 2.05714 -0.00001 -0.00002 -0.00001 -0.00003 2.05711 A9 2.10774 0.00001 0.00002 0.00001 0.00002 2.10777 A10 1.89181 0.00000 0.00005 0.00002 0.00007 1.89188 A11 1.99988 0.00000 0.00000 0.00002 0.00003 1.99991 A12 1.89235 0.00000 -0.00006 -0.00002 -0.00008 1.89227 A13 1.94604 0.00000 0.00004 0.00003 0.00007 1.94612 A14 1.77273 -0.00001 -0.00002 -0.00005 -0.00007 1.77266 A15 1.94644 0.00000 -0.00002 -0.00001 -0.00003 1.94641 A16 1.89542 0.00000 0.00004 -0.00001 0.00003 1.89545 A17 2.00172 0.00000 0.00001 0.00000 0.00001 2.00173 A18 1.89506 0.00000 -0.00005 0.00003 -0.00002 1.89504 A19 1.92404 0.00000 0.00004 -0.00001 0.00003 1.92407 A20 1.81404 0.00000 -0.00003 -0.00002 -0.00005 1.81399 A21 1.92384 0.00000 -0.00002 0.00000 -0.00001 1.92383 D1 -0.00030 0.00000 0.00013 0.00007 0.00021 -0.00009 D2 3.14130 0.00000 0.00015 0.00009 0.00024 3.14154 D3 2.15683 0.00000 0.00025 0.00003 0.00027 2.15710 D4 -0.98476 0.00000 0.00026 0.00004 0.00031 -0.98446 D5 -2.15760 0.00000 0.00025 0.00008 0.00033 -2.15728 D6 0.98399 0.00000 0.00027 0.00009 0.00036 0.98435 D7 0.95680 -0.00001 -0.00029 -0.00016 -0.00045 0.95635 D8 -3.14070 0.00000 -0.00019 -0.00008 -0.00027 -3.14097 D9 -0.95406 0.00000 -0.00026 -0.00010 -0.00036 -0.95441 D10 -2.18479 -0.00001 -0.00030 -0.00018 -0.00048 -2.18527 D11 0.00089 0.00000 -0.00020 -0.00010 -0.00031 0.00058 D12 2.18753 0.00000 -0.00027 -0.00011 -0.00039 2.18714 D13 -2.16157 0.00000 -0.00030 -0.00001 -0.00031 -2.16188 D14 -0.00067 0.00000 -0.00021 -0.00002 -0.00023 -0.00090 D15 2.15970 0.00000 -0.00026 0.00000 -0.00026 2.15944 D16 0.98002 0.00000 -0.00028 0.00001 -0.00028 0.97975 D17 3.14093 0.00000 -0.00019 -0.00001 -0.00020 3.14073 D18 -0.98189 0.00000 -0.00024 0.00002 -0.00023 -0.98211 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000801 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-2.535816D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4714 -DE/DX = 0.0 ! ! R2 R(1,11) 1.9344 -DE/DX = 0.0 ! ! R3 R(1,12) 1.1017 -DE/DX = 0.0 ! ! R4 R(1,13) 1.1017 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4557 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4698 -DE/DX = 0.0 ! ! R7 R(3,4) 1.1058 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0898 -DE/DX = 0.0 ! ! R9 R(3,6) 1.1058 -DE/DX = 0.0 ! ! R10 R(7,8) 1.1032 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0912 -DE/DX = 0.0 ! ! R12 R(7,10) 1.1033 -DE/DX = 0.0 ! ! A1 A(2,1,11) 118.0938 -DE/DX = 0.0 ! ! A2 A(2,1,12) 108.0247 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.0344 -DE/DX = 0.0 ! ! A4 A(11,1,12) 108.569 -DE/DX = 0.0 ! ! A5 A(11,1,13) 108.5705 -DE/DX = 0.0 ! ! A6 A(12,1,13) 104.7509 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.3696 -DE/DX = 0.0 ! ! A8 A(1,2,7) 117.8656 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.7648 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.3928 -DE/DX = 0.0 ! ! A11 A(2,3,5) 114.5848 -DE/DX = 0.0 ! ! A12 A(2,3,6) 108.4239 -DE/DX = 0.0 ! ! A13 A(4,3,5) 111.5 -DE/DX = 0.0 ! ! A14 A(4,3,6) 101.57 -DE/DX = 0.0 ! ! A15 A(5,3,6) 111.5228 -DE/DX = 0.0 ! ! A16 A(2,7,8) 108.5996 -DE/DX = 0.0 ! ! A17 A(2,7,9) 114.6902 -DE/DX = 0.0 ! ! A18 A(2,7,10) 108.5791 -DE/DX = 0.0 ! ! A19 A(8,7,9) 110.2394 -DE/DX = 0.0 ! ! A20 A(8,7,10) 103.9371 -DE/DX = 0.0 ! ! A21 A(9,7,10) 110.2282 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -0.017 -DE/DX = 0.0 ! ! D2 D(11,1,2,7) 179.9832 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 123.5772 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) -56.4226 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) -123.6216 -DE/DX = 0.0 ! ! D6 D(13,1,2,7) 56.3786 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 54.8207 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -179.9488 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) -54.6636 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) -125.1795 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 0.0509 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) 125.3362 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) -123.849 -DE/DX = 0.0 ! ! D14 D(1,2,7,9) -0.0383 -DE/DX = 0.0 ! ! D15 D(1,2,7,10) 123.7417 -DE/DX = 0.0 ! ! D16 D(3,2,7,8) 56.1512 -DE/DX = 0.0 ! ! D17 D(3,2,7,9) 179.9619 -DE/DX = 0.0 ! ! D18 D(3,2,7,10) -56.258 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047772 -0.090206 -0.002527 2 6 0 0.025983 -0.080888 1.468650 3 6 0 1.245964 -0.244924 2.245606 4 1 0 1.974383 0.519463 1.916945 5 1 0 1.102285 -0.221459 3.325588 6 1 0 1.743102 -1.178371 1.922677 7 6 0 -1.271328 0.099961 2.135347 8 1 0 -1.201853 0.969855 2.810295 9 1 0 -2.119628 0.214099 1.458540 10 1 0 -1.438449 -0.751944 2.816171 11 35 0 1.751761 -0.327282 -0.886831 12 1 0 -0.639791 -0.878392 -0.348664 13 1 0 -0.403209 0.850655 -0.356283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471368 0.000000 3 C 2.552195 1.455651 0.000000 4 H 2.787094 2.087499 1.105847 0.000000 5 H 3.493648 2.150908 1.089751 1.814882 0.000000 6 H 2.786513 2.087847 1.105782 1.713524 1.815073 7 C 2.519264 1.469764 2.543199 3.279988 2.674701 8 H 3.255343 2.100393 2.790406 3.330075 2.644580 9 H 2.631528 2.165817 3.486743 4.130896 3.749173 10 H 3.254506 2.100164 2.790822 3.751334 2.645042 11 Br 1.934367 2.930411 3.174078 2.937294 4.263507 12 H 1.101722 2.093298 3.269188 3.731070 4.119043 13 H 1.101702 2.093409 3.269539 3.306085 4.119723 6 7 8 9 10 6 H 0.000000 7 C 3.281181 0.000000 8 H 3.751733 1.103221 0.000000 9 H 4.132200 1.091195 1.800199 0.000000 10 H 3.332032 1.103265 1.737988 1.800112 0.000000 11 Br 2.935602 4.295947 4.906642 4.558674 4.906119 12 H 3.305624 2.743414 3.702830 2.578651 3.266500 13 H 3.730583 2.743245 3.267913 2.577767 3.701960 11 12 13 11 Br 0.000000 12 H 2.512542 0.000000 13 H 2.512550 1.745174 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 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 0.308223 -0.850393 -0.000177 2 6 0 1.497497 0.015951 -0.000047 3 6 0 1.378162 1.466703 -0.000134 4 1 0 0.746895 1.764933 0.857455 5 1 0 2.328618 1.999796 -0.000907 6 1 0 0.744900 1.765217 -0.856068 7 6 0 2.817810 -0.629788 0.000170 8 1 0 3.389662 -0.261160 0.868614 9 1 0 2.791680 -1.720670 0.000878 10 1 0 3.388911 -0.262458 -0.869374 11 35 0 -1.432821 -0.007457 0.000037 12 1 0 0.373966 -1.519486 -0.872978 13 1 0 0.373949 -1.520015 0.872195 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1667761 1.4638883 1.2696687 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.08363 -62.04591 -56.56692 -56.56256 -56.56251 Alpha occ. eigenvalues -- -10.52256 -10.45611 -10.40960 -10.40521 -8.75747 Alpha occ. eigenvalues -- -6.71261 -6.69776 -6.69771 -2.82798 -2.82382 Alpha occ. eigenvalues -- -2.82379 -2.81193 -2.81192 -1.07972 -0.98177 Alpha occ. eigenvalues -- -0.93579 -0.88797 -0.76099 -0.69247 -0.68892 Alpha occ. eigenvalues -- -0.66623 -0.62685 -0.60666 -0.59796 -0.59616 Alpha occ. eigenvalues -- -0.56763 -0.45621 -0.45253 Alpha virt. eigenvalues -- -0.32709 -0.17925 -0.09977 -0.05900 -0.05722 Alpha virt. eigenvalues -- -0.05024 -0.05020 -0.03930 -0.03014 0.00230 Alpha virt. eigenvalues -- 0.00821 0.08031 0.08632 0.13740 0.24759 Alpha virt. eigenvalues -- 0.24860 0.26976 0.29620 0.30125 0.30782 Alpha virt. eigenvalues -- 0.34355 0.34481 0.34957 0.36468 0.39370 Alpha virt. eigenvalues -- 0.42430 0.46146 0.48622 0.50753 0.55118 Alpha virt. eigenvalues -- 0.56060 0.60950 0.62258 0.63690 0.65426 Alpha virt. eigenvalues -- 0.66369 0.70709 0.71246 0.73242 0.74397 Alpha virt. eigenvalues -- 0.76295 0.77977 0.82266 1.09927 1.14615 Alpha virt. eigenvalues -- 1.18366 1.23049 1.23509 1.41033 1.52773 Alpha virt. eigenvalues -- 1.59727 1.61434 1.66484 1.76187 1.77992 Alpha virt. eigenvalues -- 1.84943 1.86913 1.88230 1.98623 2.01191 Alpha virt. eigenvalues -- 2.10899 2.13004 2.14734 2.16649 2.33013 Alpha virt. eigenvalues -- 2.53682 2.55494 3.84326 4.02356 4.03609 Alpha virt. eigenvalues -- 4.20872 8.44959 72.95357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.227689 0.318496 -0.060178 -0.004532 0.004989 -0.004544 2 C 0.318496 4.854116 0.404956 -0.019719 -0.031720 -0.019774 3 C -0.060178 0.404956 5.202981 0.345779 0.369153 0.345870 4 H -0.004532 -0.019719 0.345779 0.425293 -0.016821 -0.016872 5 H 0.004989 -0.031720 0.369153 -0.016821 0.451644 -0.016824 6 H -0.004544 -0.019774 0.345870 -0.016872 -0.016824 0.425256 7 C -0.046861 0.369408 -0.053745 0.001945 -0.003254 0.001957 8 H 0.001582 -0.019510 -0.003182 -0.000372 0.001170 0.000180 9 H -0.001795 -0.036212 0.003986 -0.000122 0.000087 -0.000121 10 H 0.001575 -0.019488 -0.003181 0.000180 0.001167 -0.000372 11 Br 0.291720 -0.061238 -0.008410 0.007081 0.000946 0.007127 12 H 0.347457 -0.027896 0.001951 0.000384 -0.000079 -0.000704 13 H 0.347473 -0.027890 0.001957 -0.000705 -0.000079 0.000385 7 8 9 10 11 12 1 C -0.046861 0.001582 -0.001795 0.001575 0.291720 0.347457 2 C 0.369408 -0.019510 -0.036212 -0.019488 -0.061238 -0.027896 3 C -0.053745 -0.003182 0.003986 -0.003181 -0.008410 0.001951 4 H 0.001945 -0.000372 -0.000122 0.000180 0.007081 0.000384 5 H -0.003254 0.001170 0.000087 0.001167 0.000946 -0.000079 6 H 0.001957 0.000180 -0.000121 -0.000372 0.007127 -0.000704 7 C 5.205106 0.350694 0.377783 0.350627 0.003878 -0.002279 8 H 0.350694 0.432481 -0.018179 -0.015144 -0.000074 0.000303 9 H 0.377783 -0.018179 0.450975 -0.018174 0.000084 0.001439 10 H 0.350627 -0.015144 -0.018174 0.432509 -0.000074 -0.000726 11 Br 0.003878 -0.000074 0.000084 -0.000074 34.779213 -0.031683 12 H -0.002279 0.000303 0.001439 -0.000726 -0.031683 0.434481 13 H -0.002288 -0.000723 0.001445 0.000303 -0.031689 -0.016405 13 1 C 0.347473 2 C -0.027890 3 C 0.001957 4 H -0.000705 5 H -0.000079 6 H 0.000385 7 C -0.002288 8 H -0.000723 9 H 0.001445 10 H 0.000303 11 Br -0.031689 12 H -0.016405 13 H 0.434488 Mulliken charges: 1 1 C -0.423072 2 C 0.316471 3 C -0.547939 4 H 0.278480 5 H 0.239620 6 H 0.278437 7 C -0.552973 8 H 0.270774 9 H 0.238804 10 H 0.270797 11 Br 0.043118 12 H 0.293755 13 H 0.293729 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.164412 2 C 0.316471 3 C 0.248597 7 C 0.227402 11 Br 0.043118 Electronic spatial extent (au): = 872.6080 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.3993 Y= -0.2617 Z= -0.0001 Tot= 7.4039 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6895 YY= -33.5526 ZZ= -39.7593 XY= -0.8535 XZ= -0.0005 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.9776 YY= -1.8855 ZZ= -8.0921 XY= -0.8535 XZ= -0.0005 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.2262 YYY= 1.0100 ZZZ= 0.0007 XYY= -3.1460 XXY= 0.7452 XXZ= -0.0019 XZZ= -8.1910 YZZ= -0.5828 YYZ= 0.0036 XYZ= 0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -566.7093 YYYY= -181.3076 ZZZZ= -57.2317 XXXY= -14.0500 XXXZ= -0.0140 YYYX= 2.2609 YYYZ= -0.0030 ZZZX= -0.0064 ZZZY= 0.0137 XXYY= -142.2378 XXZZ= -126.0018 YYZZ= -38.6634 XXYZ= 0.0041 YYXZ= 0.0055 ZZXY= -0.2341 N-N= 3.184803227663D+02 E-N=-7.119710886097D+03 KE= 2.711362160910D+03 B after Tr= -0.133969 -0.521150 0.158397 Rot= 0.996058 0.083434 -0.005473 0.029634 Ang= 10.18 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 H,7,B7,2,A6,1,D5,0 H,7,B8,2,A7,1,D6,0 H,7,B9,2,A8,1,D7,0 Br,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.47136779 B2=1.45565141 B3=1.10584738 B4=1.08975084 B5=1.10578198 B6=1.46976413 B7=1.10322098 B8=1.09119479 B9=1.1032651 B10=1.93436697 B11=1.10172158 B12=1.10170188 A1=121.36960703 A2=108.3927585 A3=114.58483953 A4=108.42387633 A5=117.86563047 A6=108.5996266 A7=114.69021006 A8=108.57910011 A9=118.09378918 A10=108.02465606 A11=108.03440167 D1=54.82069474 D2=-179.94883294 D3=-54.66356916 D4=-179.99978348 D5=-123.84904678 D6=-0.03828281 D7=123.74173792 D8=-0.01698682 D9=123.57715635 D10=-123.62157319 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C4H8Br1(1+)\BESSELMAN\04-Sep -2017\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H8Br(+1) open \\1,1\C,0.0382946931,-0.0976609463,0.0227805661\C,0.0165051924,-0.0883 429011,1.493957501\C,1.2364861615,-0.252378118,2.2709130326\H,1.964905 0633,0.5120082056,1.9422522831\H,1.0928068806,-0.2289132558,3.35089569 57\H,1.733624015,-1.185825824,1.9479840611\C,-1.2808057832,0.092506978 5,2.1606539375\H,-1.2113303151,0.9624004167,2.8356021593\H,-2.12910527 5,0.2066448538,1.4838477713\H,-1.4479270308,-0.7593982398,2.8414783402 \Br,1.7422834722,-0.3347360883,-0.8615232316\H,-0.6492686644,-0.885846 3209,-0.3233565136\H,-0.4126862026,0.8432001491,-0.3309759486\\Version =EM64L-G09RevD.01\State=1-A\HF=-2728.6441391\RMSD=5.407e-09\RMSF=1.005 e-05\Dipole=-1.8144087,0.2582202,2.2641647\Quadrupole=2.2370355,-5.856 4829,3.6194474,-1.1479803,-4.366745,0.6399546\PG=C01 [X(C4H8Br1)]\\@ ON A CLEAR DISK YOU CAN SEEK FOREVER. Job cpu time: 0 days 0 hours 12 minutes 41.4 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Sep 4 13:04:43 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/152785/Gau-27800.chk" --------------- C4H8Br(+1) open --------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0477723553,-0.0902064467,-0.0025268292 C,0,0.0259828547,-0.0808884016,1.4686501058 C,0,1.2459638238,-0.2449236184,2.2456056374 H,0,1.9743827255,0.5194627052,1.9169448879 H,0,1.1022845429,-0.2214587562,3.3255883004 H,0,1.7431016773,-1.1783713244,1.9226766658 C,0,-1.2713281209,0.0999614781,2.1353465423 H,0,-1.2018526528,0.9698549163,2.8102947641 H,0,-2.1196276127,0.2140993534,1.458540376 H,0,-1.4384493685,-0.7519437402,2.8161709449 Br,0,1.7517611345,-0.3272815887,-0.8868306268 H,0,-0.6397910021,-0.8783918213,-0.3486639089 H,0,-0.4032085404,0.8506546487,-0.3562833439 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4714 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.9344 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.1017 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.1017 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4557 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4698 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.1058 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0898 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.1058 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.1032 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0912 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.1033 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 118.0938 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 108.0247 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 108.0344 calculate D2E/DX2 analytically ! ! A4 A(11,1,12) 108.569 calculate D2E/DX2 analytically ! ! A5 A(11,1,13) 108.5705 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 104.7509 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.3696 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 117.8656 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 120.7648 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 108.3928 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 114.5848 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 108.4239 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 111.5 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 101.57 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 111.5228 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 108.5996 calculate D2E/DX2 analytically ! ! A17 A(2,7,9) 114.6902 calculate D2E/DX2 analytically ! ! A18 A(2,7,10) 108.5791 calculate D2E/DX2 analytically ! ! A19 A(8,7,9) 110.2394 calculate D2E/DX2 analytically ! ! A20 A(8,7,10) 103.9371 calculate D2E/DX2 analytically ! ! A21 A(9,7,10) 110.2282 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) -0.017 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,7) 179.9832 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 123.5772 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,7) -56.4226 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) -123.6216 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,7) 56.3786 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 54.8207 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -179.9488 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) -54.6636 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) -125.1795 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) 0.0509 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) 125.3362 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,8) -123.849 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,9) -0.0383 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,10) 123.7417 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,8) 56.1512 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,9) 179.9619 calculate D2E/DX2 analytically ! ! D18 D(3,2,7,10) -56.258 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 0.047772 -0.090206 -0.002527 2 6 0 0.025983 -0.080888 1.468650 3 6 0 1.245964 -0.244924 2.245606 4 1 0 1.974383 0.519463 1.916945 5 1 0 1.102285 -0.221459 3.325588 6 1 0 1.743102 -1.178371 1.922677 7 6 0 -1.271328 0.099961 2.135347 8 1 0 -1.201853 0.969855 2.810295 9 1 0 -2.119628 0.214099 1.458540 10 1 0 -1.438449 -0.751944 2.816171 11 35 0 1.751761 -0.327282 -0.886831 12 1 0 -0.639791 -0.878392 -0.348664 13 1 0 -0.403209 0.850655 -0.356283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471368 0.000000 3 C 2.552195 1.455651 0.000000 4 H 2.787094 2.087499 1.105847 0.000000 5 H 3.493648 2.150908 1.089751 1.814882 0.000000 6 H 2.786513 2.087847 1.105782 1.713524 1.815073 7 C 2.519264 1.469764 2.543199 3.279988 2.674701 8 H 3.255343 2.100393 2.790406 3.330075 2.644580 9 H 2.631528 2.165817 3.486743 4.130896 3.749173 10 H 3.254506 2.100164 2.790822 3.751334 2.645042 11 Br 1.934367 2.930411 3.174078 2.937294 4.263507 12 H 1.101722 2.093298 3.269188 3.731070 4.119043 13 H 1.101702 2.093409 3.269539 3.306085 4.119723 6 7 8 9 10 6 H 0.000000 7 C 3.281181 0.000000 8 H 3.751733 1.103221 0.000000 9 H 4.132200 1.091195 1.800199 0.000000 10 H 3.332032 1.103265 1.737988 1.800112 0.000000 11 Br 2.935602 4.295947 4.906642 4.558674 4.906119 12 H 3.305624 2.743414 3.702830 2.578651 3.266500 13 H 3.730583 2.743245 3.267913 2.577767 3.701960 11 12 13 11 Br 0.000000 12 H 2.512542 0.000000 13 H 2.512550 1.745174 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 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 0.308223 -0.850393 -0.000177 2 6 0 1.497497 0.015951 -0.000047 3 6 0 1.378162 1.466703 -0.000134 4 1 0 0.746895 1.764933 0.857455 5 1 0 2.328618 1.999796 -0.000907 6 1 0 0.744900 1.765217 -0.856068 7 6 0 2.817810 -0.629788 0.000170 8 1 0 3.389662 -0.261160 0.868614 9 1 0 2.791680 -1.720670 0.000878 10 1 0 3.388911 -0.262458 -0.869374 11 35 0 -1.432821 -0.007457 0.000037 12 1 0 0.373966 -1.519486 -0.872978 13 1 0 0.373949 -1.520015 0.872195 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1667761 1.4638883 1.2696687 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 318.4803227663 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 106 RedAO= T EigKep= 7.47D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/152785/Gau-27800.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=17180812. 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) = -2728.64413911 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0064 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 106 NOA= 33 NOB= 33 NVA= 73 NVB= 73 **** Warning!!: The largest alpha MO coefficient is 0.19704095D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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=1111111111111 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=17159231. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.74D-15 2.38D-09 XBig12= 9.45D+01 6.24D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.74D-15 2.38D-09 XBig12= 6.07D+00 6.57D-01. 39 vectors produced by pass 2 Test12= 5.74D-15 2.38D-09 XBig12= 1.26D-01 6.81D-02. 39 vectors produced by pass 3 Test12= 5.74D-15 2.38D-09 XBig12= 4.29D-04 3.56D-03. 39 vectors produced by pass 4 Test12= 5.74D-15 2.38D-09 XBig12= 5.19D-07 1.02D-04. 16 vectors produced by pass 5 Test12= 5.74D-15 2.38D-09 XBig12= 2.75D-10 2.43D-06. 3 vectors produced by pass 6 Test12= 5.74D-15 2.38D-09 XBig12= 1.42D-13 5.52D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 214 with 42 vectors. Isotropic polarizability for W= 0.000000 59.92 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.08363 -62.04591 -56.56692 -56.56256 -56.56251 Alpha occ. eigenvalues -- -10.52256 -10.45611 -10.40960 -10.40521 -8.75747 Alpha occ. eigenvalues -- -6.71261 -6.69776 -6.69771 -2.82798 -2.82382 Alpha occ. eigenvalues -- -2.82379 -2.81193 -2.81192 -1.07972 -0.98177 Alpha occ. eigenvalues -- -0.93579 -0.88797 -0.76099 -0.69247 -0.68892 Alpha occ. eigenvalues -- -0.66623 -0.62685 -0.60666 -0.59796 -0.59616 Alpha occ. eigenvalues -- -0.56763 -0.45621 -0.45253 Alpha virt. eigenvalues -- -0.32709 -0.17925 -0.09977 -0.05900 -0.05722 Alpha virt. eigenvalues -- -0.05024 -0.05020 -0.03930 -0.03014 0.00230 Alpha virt. eigenvalues -- 0.00821 0.08031 0.08632 0.13740 0.24759 Alpha virt. eigenvalues -- 0.24860 0.26976 0.29620 0.30125 0.30782 Alpha virt. eigenvalues -- 0.34355 0.34481 0.34957 0.36468 0.39370 Alpha virt. eigenvalues -- 0.42430 0.46146 0.48622 0.50753 0.55118 Alpha virt. eigenvalues -- 0.56060 0.60950 0.62258 0.63690 0.65426 Alpha virt. eigenvalues -- 0.66369 0.70709 0.71246 0.73242 0.74397 Alpha virt. eigenvalues -- 0.76295 0.77977 0.82266 1.09927 1.14615 Alpha virt. eigenvalues -- 1.18366 1.23049 1.23509 1.41033 1.52773 Alpha virt. eigenvalues -- 1.59727 1.61434 1.66484 1.76187 1.77992 Alpha virt. eigenvalues -- 1.84943 1.86913 1.88230 1.98623 2.01191 Alpha virt. eigenvalues -- 2.10899 2.13004 2.14734 2.16649 2.33013 Alpha virt. eigenvalues -- 2.53682 2.55494 3.84326 4.02356 4.03609 Alpha virt. eigenvalues -- 4.20872 8.44959 72.95357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.227689 0.318496 -0.060178 -0.004532 0.004989 -0.004544 2 C 0.318496 4.854116 0.404956 -0.019719 -0.031720 -0.019774 3 C -0.060178 0.404956 5.202981 0.345779 0.369153 0.345870 4 H -0.004532 -0.019719 0.345779 0.425294 -0.016821 -0.016872 5 H 0.004989 -0.031720 0.369153 -0.016821 0.451644 -0.016824 6 H -0.004544 -0.019774 0.345870 -0.016872 -0.016824 0.425256 7 C -0.046861 0.369408 -0.053745 0.001945 -0.003254 0.001957 8 H 0.001582 -0.019510 -0.003182 -0.000372 0.001170 0.000180 9 H -0.001795 -0.036212 0.003986 -0.000122 0.000087 -0.000121 10 H 0.001575 -0.019488 -0.003181 0.000180 0.001167 -0.000372 11 Br 0.291720 -0.061238 -0.008410 0.007081 0.000946 0.007127 12 H 0.347457 -0.027896 0.001951 0.000384 -0.000079 -0.000704 13 H 0.347473 -0.027890 0.001957 -0.000705 -0.000079 0.000385 7 8 9 10 11 12 1 C -0.046861 0.001582 -0.001795 0.001575 0.291720 0.347457 2 C 0.369408 -0.019510 -0.036212 -0.019488 -0.061238 -0.027896 3 C -0.053745 -0.003182 0.003986 -0.003181 -0.008410 0.001951 4 H 0.001945 -0.000372 -0.000122 0.000180 0.007081 0.000384 5 H -0.003254 0.001170 0.000087 0.001167 0.000946 -0.000079 6 H 0.001957 0.000180 -0.000121 -0.000372 0.007127 -0.000704 7 C 5.205107 0.350694 0.377783 0.350627 0.003878 -0.002279 8 H 0.350694 0.432481 -0.018179 -0.015144 -0.000074 0.000303 9 H 0.377783 -0.018179 0.450975 -0.018174 0.000084 0.001439 10 H 0.350627 -0.015144 -0.018174 0.432509 -0.000074 -0.000726 11 Br 0.003878 -0.000074 0.000084 -0.000074 34.779213 -0.031683 12 H -0.002279 0.000303 0.001439 -0.000726 -0.031683 0.434481 13 H -0.002288 -0.000723 0.001445 0.000303 -0.031689 -0.016405 13 1 C 0.347473 2 C -0.027890 3 C 0.001957 4 H -0.000705 5 H -0.000079 6 H 0.000385 7 C -0.002288 8 H -0.000723 9 H 0.001445 10 H 0.000303 11 Br -0.031689 12 H -0.016405 13 H 0.434488 Mulliken charges: 1 1 C -0.423072 2 C 0.316471 3 C -0.547939 4 H 0.278480 5 H 0.239620 6 H 0.278437 7 C -0.552973 8 H 0.270774 9 H 0.238804 10 H 0.270797 11 Br 0.043118 12 H 0.293755 13 H 0.293729 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.164412 2 C 0.316471 3 C 0.248597 7 C 0.227402 11 Br 0.043118 APT charges: 1 1 C -0.038491 2 C 0.708408 3 C -0.275168 4 H 0.155105 5 H 0.081404 6 H 0.155082 7 C -0.288290 8 H 0.129100 9 H 0.075613 10 H 0.129126 11 Br -0.052732 12 H 0.110451 13 H 0.110391 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.182351 2 C 0.708408 3 C 0.116423 7 C 0.045549 11 Br -0.052732 Electronic spatial extent (au): = 872.6080 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.3993 Y= -0.2617 Z= -0.0001 Tot= 7.4039 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6895 YY= -33.5526 ZZ= -39.7593 XY= -0.8535 XZ= -0.0005 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.9776 YY= -1.8855 ZZ= -8.0921 XY= -0.8535 XZ= -0.0005 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.2262 YYY= 1.0100 ZZZ= 0.0007 XYY= -3.1460 XXY= 0.7452 XXZ= -0.0019 XZZ= -8.1910 YZZ= -0.5828 YYZ= 0.0036 XYZ= 0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -566.7093 YYYY= -181.3076 ZZZZ= -57.2317 XXXY= -14.0500 XXXZ= -0.0140 YYYX= 2.2609 YYYZ= -0.0030 ZZZX= -0.0065 ZZZY= 0.0137 XXYY= -142.2378 XXZZ= -126.0018 YYZZ= -38.6634 XXYZ= 0.0041 YYXZ= 0.0055 ZZXY= -0.2341 N-N= 3.184803227663D+02 E-N=-7.119710885007D+03 KE= 2.711362160752D+03 Exact polarizability: 82.769 -1.725 56.660 -0.003 0.003 40.318 Approx polarizability: 118.743 -5.660 84.842 -0.007 0.009 62.838 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 --- -11.2995 -9.3177 -0.0146 -0.0133 -0.0120 5.3391 Low frequencies --- 50.9790 119.8796 190.1848 Diagonal vibrational polarizability: 10.1680400 5.2868500 27.5522872 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 -- 50.8693 119.7790 190.1698 Red. masses -- 1.7556 1.0915 1.0676 Frc consts -- 0.0027 0.0092 0.0227 IR Inten -- 0.9967 0.3305 19.3324 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 -0.06 0.00 0.00 -0.06 2 6 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.02 3 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 0.01 4 1 -0.02 -0.01 0.09 0.30 -0.05 0.24 -0.41 0.05 -0.32 5 1 0.00 0.00 0.12 0.00 0.00 -0.24 0.00 0.00 0.36 6 1 0.02 0.01 0.09 -0.30 0.05 0.24 0.41 -0.05 -0.32 7 6 0.00 0.00 -0.14 0.00 0.00 0.06 0.00 0.00 0.02 8 1 0.27 0.16 -0.39 0.20 0.32 -0.22 0.16 0.21 -0.18 9 1 0.00 0.00 0.03 0.00 0.00 0.42 0.00 0.00 0.24 10 1 -0.27 -0.16 -0.39 -0.20 -0.32 -0.22 -0.16 -0.21 -0.18 11 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.01 -0.25 0.37 0.01 0.11 -0.15 0.01 0.09 -0.13 13 1 -0.01 0.25 0.37 -0.01 -0.11 -0.15 -0.01 -0.09 -0.13 4 5 6 A A A Frequencies -- 205.3744 322.2757 378.6148 Red. masses -- 4.0268 3.6826 1.6307 Frc consts -- 0.1001 0.2254 0.1377 IR Inten -- 5.5473 4.2465 3.9102 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.19 0.00 0.03 -0.08 0.00 0.00 0.00 0.08 2 6 0.10 0.12 0.00 0.12 -0.14 0.00 0.00 0.00 0.21 3 6 0.33 0.14 0.00 0.09 -0.15 0.00 0.00 0.00 -0.04 4 1 0.38 0.25 0.00 0.08 -0.16 0.00 0.07 0.26 -0.09 5 1 0.42 -0.02 0.01 0.08 -0.13 0.00 0.00 0.00 -0.29 6 1 0.40 0.25 -0.02 0.08 -0.16 0.00 -0.07 -0.26 -0.09 7 6 0.01 -0.09 0.00 0.29 0.15 0.00 0.00 0.00 -0.06 8 1 0.07 -0.19 0.00 0.17 0.34 0.00 0.17 -0.17 -0.10 9 1 -0.17 -0.09 0.00 0.63 0.14 0.00 0.00 0.00 -0.26 10 1 0.06 -0.19 -0.01 0.17 0.34 0.00 -0.17 0.18 -0.10 11 35 -0.09 -0.06 0.00 -0.09 0.03 0.00 0.00 0.00 -0.01 12 1 0.08 0.18 0.01 -0.06 -0.08 -0.01 0.10 0.42 -0.25 13 1 0.08 0.17 -0.01 -0.06 -0.08 0.00 -0.10 -0.42 -0.25 7 8 9 A A A Frequencies -- 433.7779 648.2538 693.0403 Red. masses -- 2.3768 1.5717 4.4716 Frc consts -- 0.2635 0.3891 1.2654 IR Inten -- 0.1709 2.4516 43.4848 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.10 0.00 0.00 0.00 0.20 -0.25 0.43 0.00 2 6 0.17 0.04 0.00 0.00 0.00 -0.10 -0.02 -0.07 0.00 3 6 -0.16 0.01 0.00 0.00 0.00 -0.02 0.00 -0.19 0.00 4 1 -0.30 -0.23 -0.02 -0.06 -0.34 0.07 -0.06 -0.26 -0.02 5 1 -0.36 0.36 0.00 0.00 0.00 0.23 -0.07 -0.08 0.00 6 1 -0.30 -0.23 0.02 0.06 0.34 0.07 -0.06 -0.26 0.01 7 6 0.12 -0.15 0.00 0.00 0.00 -0.05 0.03 0.02 0.00 8 1 0.20 -0.30 0.01 -0.22 0.14 0.05 -0.06 0.16 0.00 9 1 -0.13 -0.15 0.00 0.00 0.00 0.19 0.27 0.01 0.00 10 1 0.20 -0.30 -0.01 0.22 -0.14 0.05 -0.06 0.17 0.00 11 35 -0.03 0.01 0.00 0.00 0.00 -0.01 0.04 -0.03 0.00 12 1 0.08 0.10 0.00 -0.05 0.45 -0.17 -0.30 0.34 0.06 13 1 0.08 0.10 0.00 0.05 -0.45 -0.18 -0.30 0.35 -0.06 10 11 12 A A A Frequencies -- 812.2608 823.0852 972.7638 Red. masses -- 1.2137 3.1786 1.7352 Frc consts -- 0.4718 1.2688 0.9674 IR Inten -- 0.0513 3.2678 17.9128 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.26 0.08 0.00 -0.11 -0.10 0.00 2 6 0.00 0.00 -0.02 0.02 0.02 0.00 0.08 0.07 0.00 3 6 0.00 0.00 0.11 0.06 -0.23 0.00 0.15 0.00 0.00 4 1 -0.01 0.44 -0.08 -0.05 -0.36 -0.04 -0.22 -0.37 -0.13 5 1 0.00 0.00 -0.28 -0.01 -0.12 -0.01 -0.15 0.54 0.00 6 1 0.01 -0.43 -0.08 -0.05 -0.37 0.04 -0.22 -0.37 0.13 7 6 0.00 0.00 -0.08 -0.23 0.09 0.00 -0.04 0.07 0.00 8 1 -0.39 0.24 0.09 -0.26 0.15 -0.01 0.04 -0.06 0.01 9 1 0.00 0.00 0.28 -0.22 0.10 0.01 -0.28 0.08 0.00 10 1 0.39 -0.24 0.09 -0.24 0.14 0.01 0.04 -0.06 0.00 11 35 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 12 1 -0.01 0.01 -0.01 0.37 0.10 -0.01 -0.24 -0.03 -0.05 13 1 0.01 -0.02 -0.01 0.37 0.10 0.01 -0.24 -0.03 0.05 13 14 15 A A A Frequencies -- 999.7525 1006.2657 1168.7290 Red. masses -- 1.4318 1.3457 1.5490 Frc consts -- 0.8432 0.8028 1.2466 IR Inten -- 22.3999 17.1473 87.6684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.00 -0.05 0.08 0.00 0.00 2 6 -0.04 0.06 0.00 0.00 0.00 0.12 0.17 -0.04 0.00 3 6 -0.03 -0.10 0.00 0.00 0.00 -0.07 -0.07 0.01 0.00 4 1 0.05 0.07 0.00 0.02 -0.23 0.04 0.17 0.11 0.13 5 1 0.12 -0.38 0.00 0.00 0.00 0.16 0.04 -0.17 0.00 6 1 0.05 0.07 0.00 -0.02 0.23 0.04 0.17 0.11 -0.13 7 6 0.08 0.12 0.00 0.00 0.00 -0.09 -0.09 0.03 0.00 8 1 0.24 -0.39 0.10 -0.25 0.08 0.05 -0.01 0.10 -0.06 9 1 -0.57 0.13 0.00 0.01 0.00 0.20 -0.20 0.04 0.00 10 1 0.24 -0.39 -0.10 0.24 -0.08 0.06 -0.01 0.10 0.06 11 35 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.56 -0.10 0.06 -0.60 0.02 -0.04 13 1 -0.02 0.00 0.00 -0.56 0.10 0.06 -0.61 0.02 0.04 16 17 18 A A A Frequencies -- 1180.9074 1289.4601 1320.3697 Red. masses -- 1.4551 1.5179 1.5446 Frc consts -- 1.1956 1.4870 1.5866 IR Inten -- 3.8037 46.9427 131.4996 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.12 -0.02 0.00 -0.07 -0.07 0.00 2 6 0.00 0.00 0.16 -0.12 0.08 0.00 0.03 0.17 0.00 3 6 0.00 0.00 -0.07 0.05 -0.05 0.00 -0.04 -0.04 0.00 4 1 0.08 -0.11 0.04 -0.31 0.17 -0.32 0.10 -0.17 0.14 5 1 0.00 0.00 0.24 0.06 -0.09 0.00 0.12 -0.34 0.00 6 1 -0.08 0.11 0.04 -0.31 0.17 0.32 0.10 -0.17 -0.14 7 6 0.00 0.00 -0.08 0.04 -0.05 0.00 -0.04 -0.06 0.00 8 1 -0.18 0.02 0.05 -0.03 0.00 0.03 0.29 0.15 -0.29 9 1 0.00 0.00 0.23 0.23 -0.06 0.00 0.24 -0.06 0.00 10 1 0.17 -0.02 0.05 -0.03 0.00 -0.03 0.29 0.15 0.29 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.60 -0.09 0.00 -0.38 0.19 -0.17 0.09 0.26 -0.23 13 1 0.60 0.09 0.01 -0.38 0.19 0.17 0.09 0.26 0.23 19 20 21 A A A Frequencies -- 1358.4244 1370.2438 1401.8928 Red. masses -- 1.2519 1.1993 1.5907 Frc consts -- 1.3611 1.3267 1.8419 IR Inten -- 41.5637 52.5930 16.8365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.00 0.06 0.06 0.00 -0.05 0.00 0.00 2 6 0.08 -0.04 0.00 -0.08 0.01 0.00 0.09 0.18 0.00 3 6 0.01 -0.08 0.00 0.02 0.03 0.00 -0.02 -0.06 0.00 4 1 -0.14 0.46 -0.29 -0.02 -0.18 0.04 -0.09 0.06 -0.09 5 1 -0.12 0.15 0.00 0.04 -0.02 0.00 0.11 -0.30 0.00 6 1 -0.14 0.46 0.29 -0.02 -0.18 -0.04 -0.10 0.06 0.09 7 6 -0.07 0.01 0.00 -0.05 0.01 0.00 0.05 -0.07 0.00 8 1 0.26 0.07 -0.23 0.36 -0.09 -0.22 -0.30 0.19 0.11 9 1 -0.03 0.02 0.00 0.25 0.00 0.00 -0.05 -0.06 0.00 10 1 0.26 0.07 0.23 0.36 -0.09 0.22 -0.30 0.19 -0.11 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.16 -0.04 0.05 -0.15 -0.36 0.29 -0.01 -0.41 0.31 13 1 0.16 -0.04 -0.05 -0.15 -0.36 -0.29 -0.01 -0.41 -0.31 22 23 24 A A A Frequencies -- 1430.9150 1457.9060 1506.5812 Red. masses -- 1.0570 1.0574 1.3563 Frc consts -- 1.2752 1.3242 1.8138 IR Inten -- 8.7268 35.6219 19.0497 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.01 0.04 0.00 0.00 2 6 0.00 0.00 -0.02 0.00 0.00 -0.05 -0.10 0.05 0.00 3 6 0.00 0.00 -0.06 0.00 0.00 0.00 0.01 -0.09 0.00 4 1 0.29 0.31 0.05 0.11 0.17 0.01 0.30 0.08 0.15 5 1 0.00 0.00 0.69 0.00 0.00 0.25 -0.30 0.47 0.00 6 1 -0.28 -0.31 0.05 -0.11 -0.17 0.01 0.30 0.08 -0.15 7 6 0.00 0.00 0.03 0.00 0.00 -0.05 0.08 -0.06 0.00 8 1 -0.04 0.17 -0.02 0.15 -0.42 0.05 0.05 0.30 -0.13 9 1 0.00 0.00 -0.30 0.00 0.00 0.66 -0.43 -0.04 0.00 10 1 0.04 -0.17 -0.02 -0.15 0.42 0.05 0.05 0.30 0.13 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 0.02 -0.01 0.06 0.02 0.00 -0.08 -0.03 0.02 13 1 -0.05 -0.03 -0.01 -0.06 -0.02 0.00 -0.08 -0.03 -0.02 25 26 27 A A A Frequencies -- 1510.2028 2989.7071 3010.3782 Red. masses -- 1.2264 1.0451 1.0469 Frc consts -- 1.6480 5.5039 5.5896 IR Inten -- 8.7963 85.8975 78.2693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 2 6 0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.09 0.00 0.04 -0.04 0.00 0.01 -0.01 -0.02 4 1 0.25 0.15 0.11 -0.37 0.18 0.53 -0.16 0.08 0.22 5 1 -0.24 0.32 0.00 0.22 0.12 0.00 0.04 0.02 0.00 6 1 0.26 0.16 -0.11 -0.36 0.17 -0.52 0.03 -0.02 0.03 7 6 -0.05 0.03 0.00 0.01 0.00 0.00 -0.05 -0.01 0.00 8 1 -0.08 -0.33 0.17 -0.08 -0.05 -0.13 0.31 0.20 0.49 9 1 0.57 0.01 0.00 0.00 0.06 0.00 -0.01 -0.27 0.00 10 1 -0.08 -0.33 -0.17 -0.08 -0.05 0.13 0.31 0.20 -0.49 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 -0.03 0.01 0.00 0.04 0.06 0.00 0.12 0.17 13 1 -0.04 -0.03 -0.01 0.00 0.04 -0.06 -0.01 0.13 -0.18 28 29 30 A A A Frequencies -- 3010.5771 3030.5009 3049.1091 Red. masses -- 1.0860 1.0598 1.0931 Frc consts -- 5.7991 5.7344 5.9874 IR Inten -- 22.5195 51.4667 16.1447 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.08 -0.01 0.01 0.00 0.00 0.00 0.00 4 1 0.38 -0.19 -0.48 0.06 -0.03 -0.08 -0.01 0.00 0.01 5 1 0.01 0.01 0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 6 1 -0.42 0.21 -0.55 0.06 -0.03 0.09 0.01 0.00 0.01 7 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.09 8 1 0.07 0.05 0.11 -0.10 -0.06 -0.15 -0.38 -0.24 -0.54 9 1 0.00 -0.07 0.00 0.00 0.09 0.00 0.00 0.00 0.02 10 1 0.08 0.05 -0.13 -0.10 -0.06 0.15 0.38 0.24 -0.54 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.05 0.07 -0.02 0.39 0.54 0.00 0.00 0.00 13 1 0.00 0.01 -0.02 -0.02 0.39 -0.54 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3060.9283 3177.1672 3194.2494 Red. masses -- 1.0978 1.1004 1.0998 Frc consts -- 6.0602 6.5446 6.6118 IR Inten -- 31.3398 4.9754 3.7511 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.03 0.00 4 1 0.02 -0.01 -0.02 0.00 0.00 0.01 0.08 -0.05 -0.13 5 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.85 0.47 0.00 6 1 -0.02 0.01 -0.02 0.00 0.00 -0.01 0.08 -0.05 0.13 7 6 0.00 0.00 0.00 -0.02 -0.09 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.10 0.05 0.16 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.03 0.96 0.00 0.00 0.01 0.00 10 1 0.00 0.00 0.00 0.10 0.05 -0.16 0.00 0.00 0.00 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 -0.44 -0.55 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.44 -0.55 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 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 35 and mass 78.91834 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 134.98094 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 220.985761232.840811421.42685 X 1.00000 -0.00161 0.00000 Y 0.00161 1.00000 0.00002 Z 0.00000 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.39194 0.07026 0.06093 Rotational constants (GHZ): 8.16678 1.46389 1.26967 Zero-point vibrational energy 282166.4 (Joules/Mol) 67.43938 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 73.19 172.33 273.61 295.49 463.68 (Kelvin) 544.74 624.11 932.69 997.13 1168.66 1184.23 1399.59 1438.42 1447.79 1681.54 1699.06 1855.24 1899.72 1954.47 1971.47 2017.01 2058.76 2097.60 2167.63 2172.84 4301.52 4331.26 4331.54 4360.21 4386.98 4403.99 4571.23 4595.81 Zero-point correction= 0.107471 (Hartree/Particle) Thermal correction to Energy= 0.114582 Thermal correction to Enthalpy= 0.115526 Thermal correction to Gibbs Free Energy= 0.075105 Sum of electronic and zero-point Energies= -2728.536668 Sum of electronic and thermal Energies= -2728.529557 Sum of electronic and thermal Enthalpies= -2728.528613 Sum of electronic and thermal Free Energies= -2728.569034 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.901 23.683 85.073 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.612 Rotational 0.889 2.981 27.451 Vibrational 70.124 17.721 17.009 Vibration 1 0.595 1.977 4.783 Vibration 2 0.609 1.933 3.104 Vibration 3 0.633 1.853 2.226 Vibration 4 0.640 1.832 2.084 Vibration 5 0.707 1.631 1.299 Vibration 6 0.749 1.516 1.045 Vibration 7 0.795 1.397 0.846 Q Log10(Q) Ln(Q) Total Bot 0.284429D-34 -34.546025 -79.545163 Total V=0 0.771479D+15 14.887324 34.279330 Vib (Bot) 0.207141D-47 -47.683734 -109.795854 Vib (Bot) 1 0.406346D+01 0.608896 1.402036 Vib (Bot) 2 0.170621D+01 0.232032 0.534274 Vib (Bot) 3 0.105236D+01 0.022166 0.051040 Vib (Bot) 4 0.968869D+00 -0.013735 -0.031626 Vib (Bot) 5 0.582502D+00 -0.234703 -0.540423 Vib (Bot) 6 0.478007D+00 -0.320566 -0.738130 Vib (Bot) 7 0.400491D+00 -0.397407 -0.915064 Vib (V=0) 0.561844D+02 1.749616 4.028639 Vib (V=0) 1 0.459411D+01 0.662201 1.524775 Vib (V=0) 2 0.227796D+01 0.357547 0.823281 Vib (V=0) 3 0.166511D+01 0.221442 0.509889 Vib (V=0) 4 0.159028D+01 0.201473 0.463909 Vib (V=0) 5 0.126766D+01 0.103004 0.237176 Vib (V=0) 6 0.119173D+01 0.076178 0.175406 Vib (V=0) 7 0.114062D+01 0.057141 0.131571 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.616402D+08 7.789864 17.936824 Rotational 0.222764D+06 5.347844 12.313867 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003519 0.000001846 -0.000012766 2 6 0.000011174 -0.000000186 0.000019263 3 6 -0.000023356 0.000011641 0.000012473 4 1 0.000001247 -0.000004759 0.000007759 5 1 -0.000012411 0.000000493 0.000006166 6 1 0.000000376 -0.000001033 0.000009169 7 6 -0.000005553 -0.000014649 -0.000020784 8 1 -0.000008015 0.000005923 -0.000006541 9 1 0.000000923 0.000002027 -0.000014555 10 1 -0.000010614 0.000004316 -0.000007670 11 35 0.000014650 -0.000002036 0.000013936 12 1 0.000014172 -0.000002097 -0.000003048 13 1 0.000013889 -0.000001486 -0.000003403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023356 RMS 0.000010043 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010264 RMS 0.000003163 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 --- 0.00042 0.00101 0.00399 0.01872 0.04583 Eigenvalues --- 0.04783 0.04811 0.05159 0.05309 0.05536 Eigenvalues --- 0.10500 0.11106 0.11714 0.12277 0.12471 Eigenvalues --- 0.13013 0.14624 0.15200 0.18115 0.19496 Eigenvalues --- 0.21831 0.25087 0.31720 0.32046 0.32636 Eigenvalues --- 0.32753 0.32802 0.33268 0.34452 0.35523 Eigenvalues --- 0.35896 0.37135 0.40717 Angle between quadratic step and forces= 76.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064758 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78048 0.00001 0.00000 0.00005 0.00005 2.78053 R2 3.65542 0.00000 0.00000 0.00000 0.00000 3.65542 R3 2.08195 0.00000 0.00000 -0.00003 -0.00003 2.08193 R4 2.08191 0.00000 0.00000 0.00001 0.00001 2.08192 R5 2.75078 -0.00001 0.00000 -0.00005 -0.00005 2.75073 R6 2.77745 0.00000 0.00000 -0.00001 -0.00001 2.77744 R7 2.08975 0.00000 0.00000 -0.00005 -0.00005 2.08970 R8 2.05933 0.00000 0.00000 -0.00001 -0.00001 2.05932 R9 2.08963 0.00000 0.00000 0.00008 0.00008 2.08970 R10 2.08479 0.00001 0.00000 0.00005 0.00005 2.08484 R11 2.06206 0.00000 0.00000 0.00000 0.00000 2.06205 R12 2.08487 0.00000 0.00000 -0.00003 -0.00003 2.08483 A1 2.06113 0.00000 0.00000 -0.00003 -0.00003 2.06110 A2 1.88539 0.00000 0.00000 0.00008 0.00008 1.88546 A3 1.88556 0.00000 0.00000 -0.00008 -0.00008 1.88548 A4 1.89489 0.00000 0.00000 0.00001 0.00001 1.89489 A5 1.89491 0.00000 0.00000 -0.00001 -0.00001 1.89490 A6 1.82825 0.00000 0.00000 0.00005 0.00005 1.82830 A7 2.11830 0.00000 0.00000 0.00001 0.00001 2.11830 A8 2.05714 -0.00001 0.00000 -0.00004 -0.00004 2.05710 A9 2.10774 0.00001 0.00000 0.00004 0.00004 2.10778 A10 1.89181 0.00000 0.00000 0.00026 0.00026 1.89207 A11 1.99988 0.00000 0.00000 0.00005 0.00005 1.99993 A12 1.89235 0.00000 0.00000 -0.00027 -0.00027 1.89208 A13 1.94604 0.00000 0.00000 0.00022 0.00022 1.94627 A14 1.77273 -0.00001 0.00000 -0.00012 -0.00012 1.77261 A15 1.94644 0.00000 0.00000 -0.00016 -0.00016 1.94628 A16 1.89542 0.00000 0.00000 -0.00017 -0.00017 1.89525 A17 2.00172 0.00000 0.00000 0.00000 0.00000 2.00172 A18 1.89506 0.00000 0.00000 0.00019 0.00019 1.89526 A19 1.92404 0.00000 0.00000 -0.00010 -0.00010 1.92394 A20 1.81404 0.00000 0.00000 -0.00003 -0.00003 1.81402 A21 1.92384 0.00000 0.00000 0.00010 0.00010 1.92395 D1 -0.00030 0.00000 0.00000 0.00027 0.00027 -0.00003 D2 3.14130 0.00000 0.00000 0.00027 0.00027 3.14157 D3 2.15683 0.00000 0.00000 0.00033 0.00033 2.15715 D4 -0.98476 0.00000 0.00000 0.00032 0.00032 -0.98444 D5 -2.15760 0.00000 0.00000 0.00038 0.00038 -2.15722 D6 0.98399 0.00000 0.00000 0.00037 0.00037 0.98437 D7 0.95680 -0.00001 0.00000 -0.00140 -0.00140 0.95540 D8 -3.14070 0.00000 0.00000 -0.00086 -0.00086 -3.14156 D9 -0.95406 0.00000 0.00000 -0.00126 -0.00126 -0.95532 D10 -2.18479 -0.00001 0.00000 -0.00140 -0.00140 -2.18619 D11 0.00089 0.00000 0.00000 -0.00086 -0.00086 0.00003 D12 2.18753 0.00000 0.00000 -0.00126 -0.00126 2.18627 D13 -2.16157 0.00000 0.00000 0.00094 0.00094 -2.16063 D14 -0.00067 0.00000 0.00000 0.00068 0.00068 0.00001 D15 2.15970 0.00000 0.00000 0.00097 0.00097 2.16067 D16 0.98002 0.00000 0.00000 0.00094 0.00094 0.98096 D17 3.14093 0.00000 0.00000 0.00068 0.00068 -3.14158 D18 -0.98189 0.00000 0.00000 0.00096 0.00096 -0.98092 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Sep 4 13:05:00 2017.