Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/152965/Gau-12181.inp" -scrdir="/scratch/webmo-13362/152965/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12182. 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 6-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) isomer C ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 Br 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 H 5 B7 1 A6 2 D5 0 C 1 B8 2 A7 3 D6 0 H 9 B9 1 A8 2 D7 0 H 9 B10 1 A9 2 D8 0 H 9 B11 1 A10 2 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.44401 B2 1.80306 B3 1.09398 B4 1.5648 B5 1.0988 B6 1.09618 B7 1.09829 B8 1.59576 B9 1.09683 B10 1.09472 B11 1.08991 B12 1.09304 A1 125.18571 A2 119.96748 A3 110.7615 A4 110.93406 A5 107.64853 A6 111.70049 A7 104.54621 A8 105.2086 A9 111.77112 A10 111.65886 A11 111.37058 D1 -178.0184 D2 -131.34215 D3 65.82217 D4 -175.24383 D5 -56.50441 D6 110.67406 D7 179.78599 D8 -61.8888 D9 61.95108 D10 -6.9509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.444 estimate D2E/DX2 ! ! R2 R(1,5) 1.5648 estimate D2E/DX2 ! ! R3 R(1,9) 1.5958 estimate D2E/DX2 ! ! R4 R(1,13) 1.093 estimate D2E/DX2 ! ! R5 R(2,3) 1.8031 estimate D2E/DX2 ! ! R6 R(2,4) 1.094 estimate D2E/DX2 ! ! R7 R(5,6) 1.0988 estimate D2E/DX2 ! ! R8 R(5,7) 1.0962 estimate D2E/DX2 ! ! R9 R(5,8) 1.0983 estimate D2E/DX2 ! ! R10 R(9,10) 1.0968 estimate D2E/DX2 ! ! R11 R(9,11) 1.0947 estimate D2E/DX2 ! ! R12 R(9,12) 1.0899 estimate D2E/DX2 ! ! A1 A(2,1,5) 110.7615 estimate D2E/DX2 ! ! A2 A(2,1,9) 104.5462 estimate D2E/DX2 ! ! A3 A(2,1,13) 111.3706 estimate D2E/DX2 ! ! A4 A(5,1,9) 109.6125 estimate D2E/DX2 ! ! A5 A(5,1,13) 111.2646 estimate D2E/DX2 ! ! A6 A(9,1,13) 109.0526 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.1857 estimate D2E/DX2 ! ! A8 A(1,2,4) 119.9675 estimate D2E/DX2 ! ! A9 A(3,2,4) 114.8201 estimate D2E/DX2 ! ! A10 A(1,5,6) 110.9341 estimate D2E/DX2 ! ! A11 A(1,5,7) 107.6485 estimate D2E/DX2 ! ! A12 A(1,5,8) 111.7005 estimate D2E/DX2 ! ! A13 A(6,5,7) 108.8007 estimate D2E/DX2 ! ! A14 A(6,5,8) 109.3866 estimate D2E/DX2 ! ! A15 A(7,5,8) 108.2777 estimate D2E/DX2 ! ! A16 A(1,9,10) 105.2086 estimate D2E/DX2 ! ! A17 A(1,9,11) 111.7711 estimate D2E/DX2 ! ! A18 A(1,9,12) 111.6589 estimate D2E/DX2 ! ! A19 A(10,9,11) 109.1414 estimate D2E/DX2 ! ! A20 A(10,9,12) 108.7802 estimate D2E/DX2 ! ! A21 A(11,9,12) 110.1055 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -131.3422 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 50.6394 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 110.6741 estimate D2E/DX2 ! ! D4 D(9,1,2,4) -67.3443 estimate D2E/DX2 ! ! D5 D(13,1,2,3) -6.9509 estimate D2E/DX2 ! ! D6 D(13,1,2,4) 175.0307 estimate D2E/DX2 ! ! D7 D(2,1,5,6) 65.8222 estimate D2E/DX2 ! ! D8 D(2,1,5,7) -175.2438 estimate D2E/DX2 ! ! D9 D(2,1,5,8) -56.5044 estimate D2E/DX2 ! ! D10 D(9,1,5,6) -179.3288 estimate D2E/DX2 ! ! D11 D(9,1,5,7) -60.3948 estimate D2E/DX2 ! ! D12 D(9,1,5,8) 58.3446 estimate D2E/DX2 ! ! D13 D(13,1,5,6) -58.6294 estimate D2E/DX2 ! ! D14 D(13,1,5,7) 60.3046 estimate D2E/DX2 ! ! D15 D(13,1,5,8) 179.044 estimate D2E/DX2 ! ! D16 D(2,1,9,10) 179.786 estimate D2E/DX2 ! ! D17 D(2,1,9,11) -61.8888 estimate D2E/DX2 ! ! D18 D(2,1,9,12) 61.9511 estimate D2E/DX2 ! ! D19 D(5,1,9,10) 61.0201 estimate D2E/DX2 ! ! D20 D(5,1,9,11) 179.3453 estimate D2E/DX2 ! ! D21 D(5,1,9,12) -56.8148 estimate D2E/DX2 ! ! D22 D(13,1,9,10) -61.0116 estimate D2E/DX2 ! ! D23 D(13,1,9,11) 57.3136 estimate D2E/DX2 ! ! D24 D(13,1,9,12) -178.8465 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 67 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 1.444009 3 35 0 1.473624 0.000000 2.482986 4 1 0 -0.947160 -0.032771 1.990462 5 6 0 -0.966514 1.098529 -0.554688 6 1 0 -0.604513 2.104444 -0.300818 7 1 0 -0.993062 0.997582 -1.645884 8 1 0 -1.988112 0.971375 -0.172049 9 6 0 -0.545327 -1.445145 -0.400793 10 1 0 -0.553503 -1.455615 -1.497546 11 1 0 0.112404 -2.241999 -0.039105 12 1 0 -1.561444 -1.605747 -0.040776 13 1 0 1.010407 0.123183 -0.398303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444009 0.000000 3 Br 2.887349 1.803064 0.000000 4 H 2.204569 1.093982 2.470596 0.000000 5 C 1.564798 2.477035 4.048271 2.785319 0.000000 6 H 2.210116 2.799740 4.061638 3.151994 1.098800 7 H 2.165704 3.395405 4.911952 3.779781 1.096177 8 H 2.219405 2.740037 4.469496 2.601604 1.098291 9 C 1.595764 2.406060 3.805363 2.806131 2.582897 10 H 2.160515 3.328352 4.698158 3.787565 2.753762 11 H 2.245156 2.690506 3.638739 3.181589 3.548100 12 H 2.240132 2.687213 4.261388 2.641501 2.816230 13 H 1.093042 2.104807 2.920885 3.092344 2.209971 6 7 8 9 10 6 H 0.000000 7 H 1.784745 0.000000 8 H 1.792979 1.778482 0.000000 9 C 3.551490 2.778062 2.823742 0.000000 10 H 3.756165 2.496675 3.115336 1.096833 0.000000 11 H 4.412939 3.781359 3.841304 1.094717 1.785745 12 H 3.840424 3.110747 2.615499 1.089908 1.777825 13 H 2.557902 2.516926 3.124378 2.209065 2.479265 11 12 13 11 H 0.000000 12 H 1.790695 0.000000 13 H 2.555293 3.119526 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 1.380469 -0.033033 -0.338784 2 6 0 0.218398 -0.110950 0.514844 3 35 0 -1.492127 -0.017614 -0.047681 4 1 0 0.341206 -0.203906 1.597930 5 6 0 2.381852 -1.192349 -0.019706 6 1 0 1.945805 -2.168607 -0.272973 7 1 0 3.277449 -1.035882 -0.632101 8 1 0 2.682250 -1.190254 1.036703 9 6 0 2.050932 1.368891 0.023916 10 1 0 2.938576 1.437641 -0.616713 11 1 0 1.383007 2.207637 -0.196957 12 1 0 2.366846 1.405988 1.066375 13 1 0 1.099385 -0.031473 -1.395066 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3873215 1.3911229 1.2420443 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 315.1288858247 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= 7.53D-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=17180668. 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) = -2728.62584742 A.U. after 15 cycles NFock= 15 Conv=0.97D-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 -- -483.16956 -62.13146 -56.65242 -56.64974 -56.64779 Alpha occ. eigenvalues -- -10.53833 -10.42272 -10.38284 -10.37111 -8.84376 Alpha occ. eigenvalues -- -6.79682 -6.78875 -6.78172 -2.91372 -2.91204 Alpha occ. eigenvalues -- -2.90652 -2.90003 -2.89927 -1.09089 -1.00505 Alpha occ. eigenvalues -- -0.87481 -0.87049 -0.78968 -0.69020 -0.66687 Alpha occ. eigenvalues -- -0.62015 -0.61668 -0.57745 -0.56022 -0.55644 Alpha occ. eigenvalues -- -0.54496 -0.53201 -0.51096 Alpha virt. eigenvalues -- -0.34155 -0.19395 -0.08795 -0.07150 -0.03192 Alpha virt. eigenvalues -- -0.02891 -0.01721 -0.00099 0.00760 0.02806 Alpha virt. eigenvalues -- 0.03222 0.04089 0.04940 0.07444 0.20964 Alpha virt. eigenvalues -- 0.22856 0.23295 0.24493 0.25769 0.28687 Alpha virt. eigenvalues -- 0.29795 0.31152 0.32134 0.34229 0.37514 Alpha virt. eigenvalues -- 0.42096 0.48590 0.50613 0.51371 0.55641 Alpha virt. eigenvalues -- 0.60638 0.62424 0.64747 0.65676 0.67873 Alpha virt. eigenvalues -- 0.70833 0.71864 0.74082 0.74456 0.74824 Alpha virt. eigenvalues -- 0.78583 0.81122 0.90358 1.07263 1.15720 Alpha virt. eigenvalues -- 1.21757 1.32553 1.41202 1.41608 1.48614 Alpha virt. eigenvalues -- 1.53787 1.58525 1.66849 1.68479 1.73123 Alpha virt. eigenvalues -- 1.80545 1.81361 1.93977 1.97860 2.03137 Alpha virt. eigenvalues -- 2.05248 2.05789 2.22545 2.25238 2.31459 Alpha virt. eigenvalues -- 2.46082 2.49144 3.88331 3.98439 4.09100 Alpha virt. eigenvalues -- 4.32008 8.34581 72.51614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096963 0.352931 -0.056121 -0.038390 0.322473 -0.028241 2 C 0.352931 5.029138 0.379551 0.345443 -0.039157 -0.004615 3 Br -0.056121 0.379551 34.423062 -0.042287 0.002612 0.000471 4 H -0.038390 0.345443 -0.042287 0.440730 -0.001827 -0.000027 5 C 0.322473 -0.039157 0.002612 -0.001827 5.129205 0.375256 6 H -0.028241 -0.004615 0.000471 -0.000027 0.375256 0.491670 7 H -0.025210 0.004044 -0.000140 -0.000042 0.375428 -0.021614 8 H -0.033403 -0.004886 0.000062 0.003436 0.375692 -0.024270 9 C 0.303900 -0.036525 -0.000392 -0.001816 -0.042663 0.003498 10 H -0.024128 0.003862 -0.000131 -0.000056 -0.004527 0.000048 11 H -0.028493 -0.004380 0.001758 -0.000018 0.003577 -0.000116 12 H -0.031498 -0.005075 0.000123 0.002690 -0.003007 -0.000007 13 H 0.386431 -0.049566 0.000267 0.003928 -0.029937 -0.001821 7 8 9 10 11 12 1 C -0.025210 -0.033403 0.303900 -0.024128 -0.028493 -0.031498 2 C 0.004044 -0.004886 -0.036525 0.003862 -0.004380 -0.005075 3 Br -0.000140 0.000062 -0.000392 -0.000131 0.001758 0.000123 4 H -0.000042 0.003436 -0.001816 -0.000056 -0.000018 0.002690 5 C 0.375428 0.375692 -0.042663 -0.004527 0.003577 -0.003007 6 H -0.021614 -0.024270 0.003498 0.000048 -0.000116 -0.000007 7 H 0.468515 -0.022274 -0.004776 0.004452 0.000038 -0.000227 8 H -0.022274 0.504947 -0.003256 -0.000314 -0.000002 0.003436 9 C -0.004776 -0.003256 5.159597 0.372644 0.372510 0.375075 10 H 0.004452 -0.000314 0.372644 0.455812 -0.020643 -0.021285 11 H 0.000038 -0.000002 0.372510 -0.020643 0.490661 -0.024593 12 H -0.000227 0.003436 0.375075 -0.021285 -0.024593 0.491955 13 H -0.002571 0.003485 -0.028441 -0.003288 -0.001824 0.003402 13 1 C 0.386431 2 C -0.049566 3 Br 0.000267 4 H 0.003928 5 C -0.029937 6 H -0.001821 7 H -0.002571 8 H 0.003485 9 C -0.028441 10 H -0.003288 11 H -0.001824 12 H 0.003402 13 H 0.488459 Mulliken charges: 1 1 C -0.197215 2 C 0.029235 3 Br 0.291165 4 H 0.288237 5 C -0.463124 6 H 0.209769 7 H 0.224376 8 H 0.197347 9 C -0.469355 10 H 0.237553 11 H 0.211525 12 H 0.209011 13 H 0.231475 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034260 2 C 0.317472 3 Br 0.291165 5 C 0.168368 9 C 0.188735 Electronic spatial extent (au): = 910.9125 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4853 Y= 0.0748 Z= 0.7604 Tot= 2.6001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.9658 YY= -37.5692 ZZ= -38.2122 XY= 0.3552 XZ= 0.3200 YZ= -0.2613 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6166 YY= -3.9868 ZZ= -4.6298 XY= 0.3552 XZ= 0.3200 YZ= -0.2613 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.8497 YYY= 0.5766 ZZZ= 2.4085 XYY= -8.1633 XXY= 0.7198 XXZ= -6.0888 XZZ= -10.7310 YZZ= -0.4670 YYZ= -1.2073 XYZ= -0.1895 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -653.0678 YYYY= -191.5625 ZZZZ= -72.3284 XXXY= 2.1010 XXXZ= -3.7230 YYYX= 2.0845 YYYZ= 0.1978 ZZZX= 5.1821 ZZZY= -0.8159 XXYY= -144.3011 XXZZ= -133.5019 YYZZ= -48.0200 XXYZ= -0.6042 YYXZ= -0.1099 ZZXY= 0.9496 N-N= 3.151288858247D+02 E-N=-7.110879456497D+03 KE= 2.711337746587D+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 -0.001919843 -0.000157840 -0.001143171 2 6 -0.000270062 0.000185401 0.000148775 3 35 -0.002163370 -0.000478565 -0.001398219 4 1 0.001585397 0.000105585 -0.000342559 5 6 -0.000387270 0.001418492 0.001740007 6 1 -0.001369400 -0.003817808 -0.000994113 7 1 0.000673506 -0.000226377 0.001602549 8 1 0.002650147 0.000439212 -0.000691069 9 6 0.003571495 0.000811010 -0.000475178 10 1 0.000443983 0.000470771 0.001303207 11 1 -0.000987434 0.001640155 -0.000511853 12 1 -0.001662785 -0.000091316 0.001019494 13 1 -0.000164363 -0.000298721 -0.000257869 ------------------------------------------------------------------- Cartesian Forces: Max 0.003817808 RMS 0.001356159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004180677 RMS 0.001142722 Search for a local minimum. Step number 1 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01507 0.01509 0.04375 Eigenvalues --- 0.04857 0.05275 0.05358 0.05823 0.06069 Eigenvalues --- 0.06080 0.15584 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17292 Eigenvalues --- 0.22001 0.23941 0.24099 0.26430 0.33815 Eigenvalues --- 0.33872 0.34035 0.34108 0.34273 0.34356 Eigenvalues --- 0.34463 0.34823 0.39041 RFO step: Lambda=-3.08978978D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01354571 RMS(Int)= 0.00011652 Iteration 2 RMS(Cart)= 0.00010799 RMS(Int)= 0.00002000 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72878 -0.00160 0.00000 -0.00409 -0.00409 2.72470 R2 2.95704 -0.00308 0.00000 -0.01165 -0.01165 2.94539 R3 3.01556 -0.00337 0.00000 -0.01397 -0.01397 3.00159 R4 2.06555 -0.00009 0.00000 -0.00027 -0.00027 2.06529 R5 3.40730 -0.00257 0.00000 -0.01073 -0.01073 3.39657 R6 2.06733 -0.00155 0.00000 -0.00451 -0.00451 2.06282 R7 2.07643 -0.00418 0.00000 -0.01235 -0.01235 2.06408 R8 2.07147 -0.00159 0.00000 -0.00466 -0.00466 2.06682 R9 2.07547 -0.00275 0.00000 -0.00811 -0.00811 2.06736 R10 2.07271 -0.00131 0.00000 -0.00385 -0.00385 2.06886 R11 2.06872 -0.00195 0.00000 -0.00569 -0.00569 2.06302 R12 2.05963 0.00190 0.00000 0.00544 0.00544 2.06507 A1 1.93315 -0.00008 0.00000 -0.00090 -0.00091 1.93224 A2 1.82468 -0.00055 0.00000 -0.00549 -0.00549 1.81918 A3 1.94378 0.00038 0.00000 0.00491 0.00490 1.94868 A4 1.91310 0.00042 0.00000 0.00077 0.00077 1.91387 A5 1.94193 0.00004 0.00000 0.00336 0.00336 1.94530 A6 1.90333 -0.00024 0.00000 -0.00329 -0.00328 1.90004 A7 2.18490 -0.00013 0.00000 -0.00072 -0.00081 2.18410 A8 2.09383 0.00057 0.00000 0.00323 0.00315 2.09698 A9 2.00399 -0.00046 0.00000 -0.00321 -0.00329 2.00070 A10 1.93616 0.00014 0.00000 0.00056 0.00055 1.93672 A11 1.87882 -0.00100 0.00000 -0.00658 -0.00658 1.87224 A12 1.94954 0.00008 0.00000 0.00118 0.00118 1.95073 A13 1.89893 0.00028 0.00000 0.00035 0.00034 1.89927 A14 1.90916 -0.00006 0.00000 0.00026 0.00026 1.90941 A15 1.88980 0.00056 0.00000 0.00423 0.00423 1.89403 A16 1.83624 -0.00070 0.00000 -0.00412 -0.00412 1.83211 A17 1.95077 -0.00034 0.00000 -0.00277 -0.00277 1.94800 A18 1.94881 -0.00024 0.00000 -0.00114 -0.00114 1.94767 A19 1.90488 0.00039 0.00000 0.00151 0.00150 1.90637 A20 1.89857 0.00062 0.00000 0.00532 0.00532 1.90389 A21 1.92170 0.00028 0.00000 0.00132 0.00131 1.92302 D1 -2.29235 -0.00047 0.00000 -0.03128 -0.03128 -2.32363 D2 0.88383 -0.00007 0.00000 -0.00554 -0.00554 0.87828 D3 1.93163 -0.00062 0.00000 -0.02863 -0.02864 1.90299 D4 -1.17538 -0.00022 0.00000 -0.00289 -0.00290 -1.17828 D5 -0.12132 -0.00020 0.00000 -0.02401 -0.02400 -0.14531 D6 3.05486 0.00019 0.00000 0.00173 0.00174 3.05660 D7 1.14881 0.00042 0.00000 0.01272 0.01272 1.16153 D8 -3.05858 0.00023 0.00000 0.00943 0.00943 -3.04915 D9 -0.98619 0.00033 0.00000 0.01116 0.01116 -0.97503 D10 -3.12988 -0.00005 0.00000 0.00601 0.00600 -3.12387 D11 -1.05409 -0.00024 0.00000 0.00272 0.00272 -1.05137 D12 1.01831 -0.00013 0.00000 0.00444 0.00444 1.02275 D13 -1.02328 -0.00004 0.00000 0.00457 0.00457 -1.01871 D14 1.05251 -0.00023 0.00000 0.00128 0.00129 1.05380 D15 3.12491 -0.00013 0.00000 0.00301 0.00301 3.12792 D16 3.13786 0.00003 0.00000 -0.00369 -0.00369 3.13416 D17 -1.08016 -0.00010 0.00000 -0.00581 -0.00581 -1.08597 D18 1.08125 -0.00017 0.00000 -0.00700 -0.00701 1.07425 D19 1.06500 0.00022 0.00000 0.00000 0.00000 1.06500 D20 3.13017 0.00008 0.00000 -0.00212 -0.00212 3.12805 D21 -0.99161 0.00002 0.00000 -0.00331 -0.00331 -0.99492 D22 -1.06485 0.00005 0.00000 -0.00254 -0.00254 -1.06739 D23 1.00031 -0.00008 0.00000 -0.00466 -0.00465 0.99566 D24 -3.12146 -0.00014 0.00000 -0.00586 -0.00585 -3.12731 Item Value Threshold Converged? Maximum Force 0.004181 0.000450 NO RMS Force 0.001143 0.000300 NO Maximum Displacement 0.066330 0.001800 NO RMS Displacement 0.013557 0.001200 NO Predicted change in Energy=-1.551124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001077 0.005336 -0.002770 2 6 0 -0.004384 0.004253 1.439073 3 35 0 1.462552 -0.035100 2.476929 4 1 0 -0.949030 -0.028314 1.985121 5 6 0 -0.968345 1.095470 -0.555347 6 1 0 -0.607711 2.097429 -0.312325 7 1 0 -0.995391 0.984396 -1.643068 8 1 0 -1.983845 0.970860 -0.167965 9 6 0 -0.540303 -1.436144 -0.395579 10 1 0 -0.550118 -1.445826 -1.490287 11 1 0 0.122258 -2.225329 -0.034997 12 1 0 -1.556256 -1.599493 -0.027692 13 1 0 1.008448 0.126300 -0.403597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441847 0.000000 3 Br 2.879714 1.797385 0.000000 4 H 2.202603 1.091597 2.461228 0.000000 5 C 1.558634 2.469350 4.047487 2.777993 0.000000 6 H 2.200155 2.795135 4.075979 3.148577 1.092263 7 H 2.153554 3.382657 4.904613 3.767159 1.093712 8 H 2.211537 2.726750 4.459268 2.589396 1.093998 9 C 1.588373 2.393304 3.771692 2.795850 2.572511 10 H 2.149424 3.313866 4.666883 3.774511 2.739929 11 H 2.234305 2.675810 3.592111 3.171027 3.533820 12 H 2.234878 2.670526 4.222991 2.624642 2.808360 13 H 1.092902 2.106219 2.920564 3.092184 2.206814 6 7 8 9 10 6 H 0.000000 7 H 1.777643 0.000000 8 H 1.784304 1.775712 0.000000 9 C 3.535196 2.760859 2.815899 0.000000 10 H 3.734376 2.475396 3.105556 1.094795 0.000000 11 H 4.392721 3.759969 3.830010 1.091706 1.782578 12 H 3.827268 3.098466 2.609449 1.092787 1.781884 13 H 2.550617 2.507585 3.118112 2.199983 2.466090 11 12 13 11 H 0.000000 12 H 1.791405 0.000000 13 H 2.539952 3.114060 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 1.378480 -0.034238 -0.340866 2 6 0 0.218802 -0.130711 0.510465 3 35 0 -1.486205 -0.019675 -0.047401 4 1 0 0.338546 -0.226598 1.591230 5 6 0 2.393366 -1.173096 -0.020942 6 1 0 1.980927 -2.149554 -0.284500 7 1 0 3.286058 -0.992065 -0.626363 8 1 0 2.683189 -1.173739 1.033967 9 6 0 2.018712 1.371493 0.029204 10 1 0 2.906520 1.453978 -0.606066 11 1 0 1.338101 2.194966 -0.195480 12 1 0 2.324626 1.410590 1.077570 13 1 0 1.103039 -0.029645 -1.398479 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4568728 1.4013925 1.2519343 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 316.2458234370 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= 7.53D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/152965/Gau-12182.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002489 0.000261 -0.002868 Ang= -0.44 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=17180849. 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) = -2728.62598859 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001008482 0.001633549 -0.000594092 2 6 0.000148679 -0.001716275 0.000125975 3 35 0.000473439 -0.000004594 0.000466619 4 1 -0.000110496 0.000796566 -0.000068134 5 6 0.000492554 -0.000589300 -0.000140398 6 1 -0.000038800 0.000166998 -0.000047917 7 1 -0.000176833 0.000263749 -0.000142037 8 1 -0.000062458 0.000049458 -0.000047023 9 6 0.000420252 -0.000090247 0.000585338 10 1 -0.000127599 -0.000083633 -0.000060670 11 1 -0.000110759 -0.000222880 -0.000030469 12 1 -0.000007633 -0.000271225 -0.000173023 13 1 0.000108134 0.000067834 0.000125831 ------------------------------------------------------------------- Cartesian Forces: Max 0.001716275 RMS 0.000497147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000700196 RMS 0.000261637 Search for a local minimum. Step number 2 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.41D-04 DEPred=-1.55D-04 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 6.39D-02 DXNew= 5.0454D-01 1.9165D-01 Trust test= 9.10D-01 RLast= 6.39D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.01317 0.01684 0.04363 Eigenvalues --- 0.04938 0.05305 0.05357 0.05844 0.05988 Eigenvalues --- 0.06123 0.15283 0.15919 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16655 0.16894 Eigenvalues --- 0.21963 0.23961 0.25483 0.26795 0.33850 Eigenvalues --- 0.33891 0.34047 0.34196 0.34336 0.34413 Eigenvalues --- 0.34616 0.34826 0.39977 RFO step: Lambda=-5.56874415D-05 EMin= 2.29855424D-03 Quartic linear search produced a step of -0.06900. Iteration 1 RMS(Cart)= 0.00678916 RMS(Int)= 0.00008040 Iteration 2 RMS(Cart)= 0.00007590 RMS(Int)= 0.00001911 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72470 0.00052 0.00028 0.00022 0.00050 2.72520 R2 2.94539 -0.00007 0.00080 -0.00313 -0.00233 2.94306 R3 3.00159 0.00046 0.00096 -0.00168 -0.00072 3.00087 R4 2.06529 0.00006 0.00002 0.00010 0.00012 2.06540 R5 3.39657 0.00066 0.00074 -0.00011 0.00063 3.39719 R6 2.06282 0.00003 0.00031 -0.00103 -0.00072 2.06210 R7 2.06408 0.00012 0.00085 -0.00273 -0.00188 2.06220 R8 2.06682 0.00012 0.00032 -0.00083 -0.00051 2.06630 R9 2.06736 0.00004 0.00056 -0.00190 -0.00134 2.06602 R10 2.06886 0.00006 0.00027 -0.00079 -0.00053 2.06833 R11 2.06302 0.00009 0.00039 -0.00118 -0.00078 2.06224 R12 2.06507 -0.00001 -0.00038 0.00132 0.00094 2.06601 A1 1.93224 0.00052 0.00006 0.00392 0.00399 1.93623 A2 1.81918 -0.00060 0.00038 -0.00462 -0.00425 1.81493 A3 1.94868 -0.00008 -0.00034 -0.00115 -0.00150 1.94718 A4 1.91387 0.00033 -0.00005 0.00271 0.00266 1.91653 A5 1.94530 -0.00019 -0.00023 0.00105 0.00082 1.94612 A6 1.90004 0.00001 0.00023 -0.00229 -0.00207 1.89797 A7 2.18410 0.00030 0.00006 0.00139 0.00136 2.18546 A8 2.09698 -0.00024 -0.00022 0.00008 -0.00022 2.09676 A9 2.00070 -0.00004 0.00023 -0.00033 -0.00019 2.00051 A10 1.93672 0.00010 -0.00004 0.00060 0.00056 1.93728 A11 1.87224 0.00044 0.00045 0.00111 0.00156 1.87380 A12 1.95073 0.00001 -0.00008 0.00026 0.00018 1.95091 A13 1.89927 -0.00025 -0.00002 -0.00121 -0.00124 1.89803 A14 1.90941 -0.00010 -0.00002 -0.00081 -0.00083 1.90859 A15 1.89403 -0.00021 -0.00029 0.00003 -0.00026 1.89377 A16 1.83211 0.00007 0.00028 -0.00084 -0.00055 1.83156 A17 1.94800 0.00023 0.00019 0.00088 0.00107 1.94907 A18 1.94767 0.00038 0.00008 0.00195 0.00203 1.94970 A19 1.90637 -0.00013 -0.00010 -0.00038 -0.00048 1.90590 A20 1.90389 -0.00025 -0.00037 -0.00056 -0.00093 1.90296 A21 1.92302 -0.00031 -0.00009 -0.00110 -0.00119 1.92182 D1 -2.32363 0.00009 0.00216 -0.00580 -0.00365 -2.32728 D2 0.87828 -0.00040 0.00038 -0.03005 -0.02967 0.84861 D3 1.90299 -0.00020 0.00198 -0.00830 -0.00631 1.89668 D4 -1.17828 -0.00070 0.00020 -0.03255 -0.03234 -1.21062 D5 -0.14531 0.00017 0.00166 -0.00235 -0.00070 -0.14601 D6 3.05660 -0.00032 -0.00012 -0.02660 -0.02672 3.02987 D7 1.16153 0.00010 -0.00088 -0.00100 -0.00188 1.15966 D8 -3.04915 0.00012 -0.00065 -0.00146 -0.00211 -3.05126 D9 -0.97503 0.00015 -0.00077 -0.00057 -0.00134 -0.97637 D10 -3.12387 -0.00015 -0.00041 -0.00281 -0.00322 -3.12710 D11 -1.05137 -0.00013 -0.00019 -0.00327 -0.00346 -1.05482 D12 1.02275 -0.00010 -0.00031 -0.00238 -0.00269 1.02006 D13 -1.01871 -0.00004 -0.00032 -0.00319 -0.00351 -1.02221 D14 1.05380 -0.00002 -0.00009 -0.00365 -0.00374 1.05006 D15 3.12792 0.00001 -0.00021 -0.00276 -0.00297 3.12495 D16 3.13416 0.00026 0.00025 0.00123 0.00148 3.13565 D17 -1.08597 0.00026 0.00040 0.00074 0.00114 -1.08484 D18 1.07425 0.00032 0.00048 0.00140 0.00188 1.07612 D19 1.06500 -0.00018 0.00000 -0.00213 -0.00213 1.06287 D20 3.12805 -0.00017 0.00015 -0.00262 -0.00248 3.12557 D21 -0.99492 -0.00012 0.00023 -0.00197 -0.00174 -0.99666 D22 -1.06739 -0.00016 0.00018 -0.00368 -0.00350 -1.07089 D23 0.99566 -0.00015 0.00032 -0.00417 -0.00385 0.99181 D24 -3.12731 -0.00010 0.00040 -0.00351 -0.00311 -3.13042 Item Value Threshold Converged? Maximum Force 0.000700 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.038403 0.001800 NO RMS Displacement 0.006792 0.001200 NO Predicted change in Energy=-2.883110D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003054 0.006342 -0.003455 2 6 0 -0.004378 -0.000502 1.438642 3 35 0 1.462724 -0.048172 2.476490 4 1 0 -0.948598 -0.007992 1.985589 5 6 0 -0.969701 1.095421 -0.555726 6 1 0 -0.611954 2.096696 -0.310097 7 1 0 -0.994677 0.988167 -1.643608 8 1 0 -1.985298 0.969067 -0.171180 9 6 0 -0.538288 -1.436647 -0.394643 10 1 0 -0.549508 -1.446340 -1.489058 11 1 0 0.126474 -2.224093 -0.035566 12 1 0 -1.553773 -1.604909 -0.026201 13 1 0 1.006832 0.126799 -0.403692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442114 0.000000 3 Br 2.881251 1.797718 0.000000 4 H 2.202398 1.091219 2.461112 0.000000 5 C 1.557402 2.471922 4.052015 2.770604 0.000000 6 H 2.198719 2.797405 4.082868 3.132605 1.091269 7 H 2.153462 3.385029 4.907955 3.763712 1.093441 8 H 2.210037 2.730501 4.464727 2.584772 1.093288 9 C 1.587992 2.389248 3.765012 2.806228 2.573604 10 H 2.148467 3.310444 4.661493 3.781704 2.740113 11 H 2.234424 2.671099 3.581985 3.186213 3.534309 12 H 2.236375 2.668428 4.217362 2.638879 2.813063 13 H 1.092964 2.105457 2.921284 3.090395 2.206360 6 7 8 9 10 6 H 0.000000 7 H 1.775828 0.000000 8 H 1.782392 1.774750 0.000000 9 C 3.535122 2.765489 2.816245 0.000000 10 H 3.734561 2.479694 3.103624 1.094515 0.000000 11 H 4.392022 3.763163 3.830698 1.091291 1.781710 12 H 3.830079 3.106870 2.613922 1.093284 1.781471 13 H 2.551415 2.507067 3.117101 2.198145 2.464747 11 12 13 11 H 0.000000 12 H 1.790727 0.000000 13 H 2.537172 3.114163 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 1.380251 -0.035003 -0.340128 2 6 0 0.219388 -0.132993 0.509865 3 35 0 -1.486058 -0.020501 -0.047439 4 1 0 0.338314 -0.255668 1.587625 5 6 0 2.399801 -1.168677 -0.022634 6 1 0 1.991683 -2.146267 -0.284599 7 1 0 3.290725 -0.985641 -0.629566 8 1 0 2.691635 -1.168398 1.030985 9 6 0 2.010028 1.374669 0.031256 10 1 0 2.898232 1.462642 -0.602242 11 1 0 1.325507 2.194007 -0.194646 12 1 0 2.314695 1.417732 1.080348 13 1 0 1.104430 -0.028837 -1.397698 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4589315 1.4015902 1.2519911 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 316.2617704985 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= 7.53D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/152965/Gau-12182.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001058 0.000037 -0.000940 Ang= -0.16 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=17180834. 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) = -2728.62601524 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000400034 0.001211100 -0.000190006 2 6 0.000175057 0.000928675 0.000049083 3 35 0.000339800 -0.000579950 0.000232861 4 1 -0.000321916 -0.000259781 0.000064118 5 6 0.000544324 -0.001059856 -0.000147552 6 1 0.000273393 0.000770770 0.000170177 7 1 -0.000155853 0.000116656 -0.000321931 8 1 -0.000534912 -0.000053724 0.000112868 9 6 -0.000322415 -0.000532836 0.000433512 10 1 -0.000130742 -0.000085040 -0.000295896 11 1 0.000136920 -0.000362754 0.000064518 12 1 0.000275672 -0.000047151 -0.000217743 13 1 0.000120707 -0.000046110 0.000045991 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211100 RMS 0.000417830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000946791 RMS 0.000278321 Search for a local minimum. Step number 3 out of a maximum of 67 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 DE= -2.67D-05 DEPred=-2.88D-05 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 5.39D-02 DXNew= 5.0454D-01 1.6167D-01 Trust test= 9.25D-01 RLast= 5.39D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00558 0.03901 0.04357 Eigenvalues --- 0.04949 0.05281 0.05352 0.05560 0.05865 Eigenvalues --- 0.06114 0.14332 0.15924 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.16255 0.16812 Eigenvalues --- 0.22031 0.24181 0.25316 0.27036 0.33854 Eigenvalues --- 0.34010 0.34091 0.34222 0.34336 0.34452 Eigenvalues --- 0.34749 0.38571 0.44588 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.19417332D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96346 0.03654 Iteration 1 RMS(Cart)= 0.01839837 RMS(Int)= 0.00028254 Iteration 2 RMS(Cart)= 0.00028543 RMS(Int)= 0.00001341 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72520 0.00034 -0.00002 0.00069 0.00067 2.72587 R2 2.94306 -0.00016 0.00009 -0.00591 -0.00583 2.93724 R3 3.00087 0.00095 0.00003 0.00010 0.00012 3.00099 R4 2.06540 0.00009 0.00000 0.00035 0.00035 2.06575 R5 3.39719 0.00043 -0.00002 0.00043 0.00041 3.39760 R6 2.06210 0.00031 0.00003 -0.00095 -0.00092 2.06118 R7 2.06220 0.00083 0.00007 -0.00252 -0.00245 2.05975 R8 2.06630 0.00031 0.00002 -0.00070 -0.00068 2.06563 R9 2.06602 0.00055 0.00005 -0.00178 -0.00173 2.06428 R10 2.06833 0.00030 0.00002 -0.00061 -0.00059 2.06775 R11 2.06224 0.00037 0.00003 -0.00110 -0.00107 2.06117 R12 2.06601 -0.00033 -0.00003 0.00139 0.00136 2.06737 A1 1.93623 0.00030 -0.00015 0.00759 0.00745 1.94369 A2 1.81493 -0.00037 0.00016 -0.00901 -0.00888 1.80605 A3 1.94718 -0.00004 0.00005 -0.00204 -0.00205 1.94513 A4 1.91653 0.00018 -0.00010 0.00489 0.00482 1.92134 A5 1.94612 -0.00005 -0.00003 0.00274 0.00272 1.94884 A6 1.89797 -0.00004 0.00008 -0.00507 -0.00502 1.89295 A7 2.18546 0.00002 -0.00005 0.00139 0.00131 2.18677 A8 2.09676 -0.00013 0.00001 -0.00090 -0.00092 2.09584 A9 2.00051 0.00009 0.00001 -0.00086 -0.00087 1.99963 A10 1.93728 -0.00002 -0.00002 0.00072 0.00070 1.93798 A11 1.87380 0.00029 -0.00006 0.00257 0.00251 1.87632 A12 1.95091 0.00002 -0.00001 0.00050 0.00049 1.95140 A13 1.89803 -0.00012 0.00005 -0.00205 -0.00200 1.89603 A14 1.90859 -0.00001 0.00003 -0.00125 -0.00122 1.90737 A15 1.89377 -0.00017 0.00001 -0.00054 -0.00053 1.89324 A16 1.83156 0.00012 0.00002 -0.00094 -0.00092 1.83064 A17 1.94907 0.00015 -0.00004 0.00199 0.00194 1.95101 A18 1.94970 0.00013 -0.00007 0.00312 0.00304 1.95274 A19 1.90590 -0.00010 0.00002 -0.00074 -0.00072 1.90517 A20 1.90296 -0.00017 0.00003 -0.00164 -0.00161 1.90135 A21 1.92182 -0.00014 0.00004 -0.00189 -0.00185 1.91997 D1 -2.32728 -0.00051 0.00013 -0.04413 -0.04401 -2.37129 D2 0.84861 0.00016 0.00108 -0.03031 -0.02923 0.81937 D3 1.89668 -0.00066 0.00023 -0.04847 -0.04822 1.84845 D4 -1.21062 0.00001 0.00118 -0.03464 -0.03345 -1.24407 D5 -0.14601 -0.00038 0.00003 -0.03637 -0.03635 -0.18237 D6 3.02987 0.00029 0.00098 -0.02255 -0.02158 3.00830 D7 1.15966 0.00008 0.00007 -0.00175 -0.00168 1.15797 D8 -3.05126 0.00011 0.00008 -0.00226 -0.00218 -3.05344 D9 -0.97637 0.00010 0.00005 -0.00101 -0.00097 -0.97734 D10 -3.12710 -0.00009 0.00012 -0.00550 -0.00538 -3.13248 D11 -1.05482 -0.00006 0.00013 -0.00601 -0.00588 -1.06070 D12 1.02006 -0.00007 0.00010 -0.00477 -0.00466 1.01540 D13 -1.02221 -0.00006 0.00013 -0.00680 -0.00668 -1.02889 D14 1.05006 -0.00003 0.00014 -0.00731 -0.00717 1.04289 D15 3.12495 -0.00004 0.00011 -0.00606 -0.00596 3.11899 D16 3.13565 0.00013 -0.00005 -0.00073 -0.00080 3.13485 D17 -1.08484 0.00016 -0.00004 -0.00115 -0.00121 -1.08604 D18 1.07612 0.00019 -0.00007 0.00018 0.00010 1.07622 D19 1.06287 -0.00011 0.00008 -0.00701 -0.00693 1.05594 D20 3.12557 -0.00008 0.00009 -0.00743 -0.00733 3.11824 D21 -0.99666 -0.00005 0.00006 -0.00610 -0.00603 -1.00269 D22 -1.07089 -0.00013 0.00013 -0.01023 -0.01008 -1.08098 D23 0.99181 -0.00010 0.00014 -0.01065 -0.01049 0.98132 D24 -3.13042 -0.00007 0.00011 -0.00932 -0.00919 -3.13960 Item Value Threshold Converged? Maximum Force 0.000947 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.108326 0.001800 NO RMS Displacement 0.018407 0.001200 NO Predicted change in Energy=-3.421270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006661 0.015697 -0.005254 2 6 0 -0.004920 0.003911 1.437167 3 35 0 1.460347 -0.105496 2.473307 4 1 0 -0.947883 0.018090 1.985173 5 6 0 -0.974425 1.097322 -0.561519 6 1 0 -0.623566 2.099697 -0.316195 7 1 0 -0.995849 0.991232 -1.649230 8 1 0 -1.990097 0.967415 -0.180980 9 6 0 -0.531560 -1.433772 -0.386631 10 1 0 -0.548730 -1.447731 -1.480611 11 1 0 0.140724 -2.214768 -0.029191 12 1 0 -1.544333 -1.611991 -0.013308 13 1 0 1.003753 0.134230 -0.405233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442471 0.000000 3 Br 2.882718 1.797933 0.000000 4 H 2.201751 1.090730 2.460309 0.000000 5 C 1.554320 2.475930 4.072474 2.766060 0.000000 6 H 2.195522 2.801664 4.121515 3.120027 1.089974 7 H 2.152398 3.388597 4.922501 3.762738 1.093082 8 H 2.206958 2.736360 4.483518 2.584501 1.092371 9 C 1.588057 2.381286 3.729779 2.811883 2.575490 10 H 2.147588 3.304001 4.633729 3.784127 2.739204 11 H 2.235457 2.663448 3.528871 3.198184 3.535091 12 H 2.239167 2.661731 4.181014 2.647045 2.822358 13 H 1.093147 2.104482 2.924370 3.088109 2.205711 6 7 8 9 10 6 H 0.000000 7 H 1.773209 0.000000 8 H 1.779819 1.773374 0.000000 9 C 3.535369 2.773151 2.816970 0.000000 10 H 3.734396 2.485335 3.098307 1.094204 0.000000 11 H 4.391027 3.767593 3.832717 1.090726 1.780537 12 H 3.836168 3.123115 2.623005 1.094003 1.780782 13 H 2.553264 2.506070 3.115706 2.194575 2.463582 11 12 13 11 H 0.000000 12 H 1.789695 0.000000 13 H 2.530616 3.113782 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 1.383735 -0.039270 -0.340054 2 6 0 0.221308 -0.162590 0.505096 3 35 0 -1.484040 -0.024024 -0.047307 4 1 0 0.339528 -0.309825 1.579357 5 6 0 2.431382 -1.143889 -0.026747 6 1 0 2.050151 -2.130600 -0.289631 7 1 0 3.317093 -0.938605 -0.633544 8 1 0 2.724026 -1.138835 1.025683 9 6 0 1.966844 1.388520 0.038530 10 1 0 2.857309 1.503384 -0.586899 11 1 0 1.261683 2.187963 -0.192384 12 1 0 2.262411 1.442418 1.090470 13 1 0 1.109580 -0.031677 -1.398238 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4827240 1.4042131 1.2542793 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 316.4797822561 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= 7.53D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/152965/Gau-12182.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.003478 0.000223 -0.004703 Ang= -0.67 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=17180850. 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) = -2728.62606701 A.U. after 11 cycles NFock= 11 Conv=0.88D-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 0.000654627 0.002166118 0.000317603 2 6 0.000044520 0.000096990 -0.000081742 3 35 0.000347995 -0.000380281 0.000043670 4 1 -0.000624594 -0.000054876 0.000289364 5 6 0.000631159 -0.001725898 -0.000631076 6 1 0.000656820 0.001574298 0.000440968 7 1 -0.000242554 0.000074781 -0.000559806 8 1 -0.001161167 -0.000188538 0.000340474 9 6 -0.001493468 -0.001374692 0.000593200 10 1 -0.000102075 0.000100524 -0.000604947 11 1 0.000535532 -0.000476222 0.000267130 12 1 0.000656550 0.000273382 -0.000319013 13 1 0.000096654 -0.000085587 -0.000095825 ------------------------------------------------------------------- Cartesian Forces: Max 0.002166118 RMS 0.000730616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001753250 RMS 0.000440527 Search for a local minimum. Step number 4 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.18D-05 DEPred=-3.42D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 9.47D-02 DXNew= 5.0454D-01 2.8403D-01 Trust test= 1.51D+00 RLast= 9.47D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00134 0.00232 0.00250 0.03838 0.04321 Eigenvalues --- 0.05055 0.05255 0.05344 0.05585 0.05844 Eigenvalues --- 0.06110 0.13923 0.15942 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16140 0.16750 0.17103 Eigenvalues --- 0.22560 0.24552 0.25250 0.26768 0.33855 Eigenvalues --- 0.34015 0.34111 0.34224 0.34336 0.34455 Eigenvalues --- 0.34746 0.39369 0.69999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.15824648D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.90595 -1.38416 -0.52179 Iteration 1 RMS(Cart)= 0.06797737 RMS(Int)= 0.00368590 Iteration 2 RMS(Cart)= 0.00381673 RMS(Int)= 0.00022491 Iteration 3 RMS(Cart)= 0.00000771 RMS(Int)= 0.00022482 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72587 0.00025 0.00155 0.00047 0.00202 2.72790 R2 2.93724 0.00004 -0.01232 -0.00933 -0.02165 2.91559 R3 3.00099 0.00149 -0.00014 0.00603 0.00589 3.00688 R4 2.06575 0.00012 0.00072 0.00084 0.00156 2.06731 R5 3.39760 0.00033 0.00110 -0.00069 0.00041 3.39801 R6 2.06118 0.00068 -0.00213 0.00103 -0.00110 2.06008 R7 2.05975 0.00175 -0.00564 0.00240 -0.00325 2.05651 R8 2.06563 0.00056 -0.00156 0.00053 -0.00103 2.06460 R9 2.06428 0.00123 -0.00400 0.00187 -0.00213 2.06215 R10 2.06775 0.00060 -0.00140 0.00121 -0.00019 2.06755 R11 2.06117 0.00076 -0.00244 0.00090 -0.00155 2.05962 R12 2.06737 -0.00077 0.00308 -0.00066 0.00242 2.06978 A1 1.94369 0.00044 0.01629 0.01385 0.03023 1.97392 A2 1.80605 -0.00053 -0.01915 -0.02047 -0.03998 1.76607 A3 1.94513 0.00004 -0.00469 0.00226 -0.00363 1.94150 A4 1.92134 0.00002 0.01057 0.00373 0.01476 1.93610 A5 1.94884 -0.00007 0.00561 0.00640 0.01195 1.96079 A6 1.89295 0.00006 -0.01065 -0.00824 -0.01933 1.87362 A7 2.18677 -0.00038 0.00321 -0.00212 0.00096 2.18773 A8 2.09584 0.00012 -0.00186 0.00147 -0.00052 2.09532 A9 1.99963 0.00024 -0.00177 0.00021 -0.00169 1.99794 A10 1.93798 -0.00019 0.00163 -0.00127 0.00035 1.93833 A11 1.87632 0.00039 0.00560 0.00575 0.01133 1.88765 A12 1.95140 -0.00002 0.00104 -0.00001 0.00102 1.95242 A13 1.89603 -0.00005 -0.00446 -0.00186 -0.00634 1.88969 A14 1.90737 0.00008 -0.00275 -0.00102 -0.00377 1.90360 A15 1.89324 -0.00020 -0.00115 -0.00157 -0.00276 1.89048 A16 1.83064 -0.00008 -0.00204 -0.00459 -0.00661 1.82403 A17 1.95101 -0.00007 0.00426 0.00031 0.00454 1.95555 A18 1.95274 -0.00013 0.00686 0.00111 0.00795 1.96069 A19 1.90517 0.00011 -0.00163 0.00211 0.00049 1.90566 A20 1.90135 0.00002 -0.00355 -0.00053 -0.00405 1.89730 A21 1.91997 0.00015 -0.00415 0.00137 -0.00283 1.91714 D1 -2.37129 -0.00043 -0.08578 -0.07145 -0.15743 -2.52872 D2 0.81937 -0.00007 -0.07120 -0.05994 -0.13135 0.68803 D3 1.84845 -0.00037 -0.09521 -0.07079 -0.16572 1.68274 D4 -1.24407 -0.00001 -0.08063 -0.05928 -0.13963 -1.38370 D5 -0.18237 -0.00016 -0.06965 -0.05079 -0.12051 -0.30288 D6 3.00830 0.00020 -0.05507 -0.03928 -0.09443 2.91386 D7 1.15797 0.00020 -0.00419 0.00990 0.00571 1.16368 D8 -3.05344 0.00026 -0.00526 0.01043 0.00516 -3.04828 D9 -0.97734 0.00025 -0.00254 0.01213 0.00959 -0.96774 D10 -3.13248 -0.00017 -0.01193 -0.00485 -0.01673 3.13398 D11 -1.06070 -0.00011 -0.01301 -0.00433 -0.01728 -1.07798 D12 1.01540 -0.00013 -0.01029 -0.00262 -0.01284 1.00256 D13 -1.02889 -0.00013 -0.01455 -0.00852 -0.02313 -1.05202 D14 1.04289 -0.00007 -0.01562 -0.00799 -0.02368 1.01921 D15 3.11899 -0.00009 -0.01290 -0.00629 -0.01924 3.09975 D16 3.13485 0.00009 -0.00075 -0.00664 -0.00770 3.12714 D17 -1.08604 0.00014 -0.00171 -0.00670 -0.00874 -1.09478 D18 1.07622 0.00018 0.00117 -0.00384 -0.00297 1.07325 D19 1.05594 -0.00014 -0.01431 -0.01329 -0.02758 1.02836 D20 3.11824 -0.00010 -0.01527 -0.01335 -0.02861 3.08963 D21 -1.00269 -0.00005 -0.01240 -0.01049 -0.02285 -1.02553 D22 -1.08098 -0.00011 -0.02104 -0.01821 -0.03897 -1.11994 D23 0.98132 -0.00006 -0.02200 -0.01827 -0.04000 0.94132 D24 -3.13960 -0.00002 -0.01913 -0.01542 -0.03423 3.10935 Item Value Threshold Converged? Maximum Force 0.001753 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.395981 0.001800 NO RMS Displacement 0.068170 0.001200 NO Predicted change in Energy=-1.074636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017002 0.050848 -0.011511 2 6 0 -0.008060 0.011752 1.431472 3 35 0 1.434236 -0.315040 2.454377 4 1 0 -0.940268 0.119204 1.986322 5 6 0 -0.990850 1.102545 -0.582467 6 1 0 -0.662549 2.111509 -0.340579 7 1 0 -1.005033 0.998420 -1.669940 8 1 0 -2.006909 0.959581 -0.210987 9 6 0 -0.505802 -1.423378 -0.357288 10 1 0 -0.546885 -1.449248 -1.450313 11 1 0 0.196421 -2.179845 -0.007236 12 1 0 -1.505831 -1.633591 0.036914 13 1 0 0.995333 0.161078 -0.411269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443541 0.000000 3 Br 2.884540 1.798150 0.000000 4 H 2.201915 1.090145 2.458844 0.000000 5 C 1.542866 2.492319 4.136787 2.751035 0.000000 6 H 2.184339 2.824447 4.253989 3.075853 1.088256 7 H 2.150461 3.403854 4.968420 3.761046 1.092539 8 H 2.196660 2.755259 4.535449 2.583045 1.091243 9 C 1.591172 2.346701 3.591325 2.839159 2.581910 10 H 2.145044 3.275597 4.523037 3.798059 2.731649 11 H 2.240884 2.629599 3.327043 3.248378 3.537596 12 H 2.248620 2.625884 4.028238 2.681855 2.852241 13 H 1.093974 2.103519 2.937899 3.081680 2.204674 6 7 8 9 10 6 H 0.000000 7 H 1.767333 0.000000 8 H 1.775116 1.770257 0.000000 9 C 3.538400 2.799534 2.820145 0.000000 10 H 3.731471 2.499843 3.077346 1.094103 0.000000 11 H 4.389153 3.782782 3.840856 1.089907 1.780098 12 H 3.857383 3.176733 2.652749 1.095283 1.779159 13 H 2.560810 2.507360 3.113065 2.183305 2.459918 11 12 13 11 H 0.000000 12 H 1.788297 0.000000 13 H 2.506277 3.110873 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 1.395893 -0.054856 -0.343124 2 6 0 0.230286 -0.262760 0.482677 3 35 0 -1.473306 -0.036889 -0.046567 4 1 0 0.346036 -0.514696 1.536976 5 6 0 2.538665 -1.045361 -0.037497 6 1 0 2.258895 -2.061208 -0.309681 7 1 0 3.407268 -0.757674 -0.634494 8 1 0 2.824067 -1.024204 1.015551 9 6 0 1.803904 1.427616 0.066305 10 1 0 2.701120 1.637791 -0.523517 11 1 0 1.029473 2.150536 -0.189700 12 1 0 2.054507 1.511923 1.129195 13 1 0 1.131858 -0.039180 -1.404642 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6189795 1.4176332 1.2668302 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 317.6280775306 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= 7.52D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/152965/Gau-12182.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999772 -0.012637 0.001161 -0.017173 Ang= -2.45 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17180933. 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) = -2728.62610643 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003927600 0.003030921 0.002530944 2 6 -0.001109302 0.000299144 -0.001128339 3 35 0.000893016 -0.000059168 -0.000020393 4 1 -0.001079730 -0.000251675 0.000557300 5 6 0.000359630 -0.002119909 -0.001458531 6 1 0.001181445 0.002825899 0.000879131 7 1 -0.000320260 -0.000176941 -0.000800600 8 1 -0.002099311 -0.000369017 0.000728155 9 6 -0.003925708 -0.003930275 0.000216737 10 1 -0.000204977 0.000408380 -0.001006186 11 1 0.001198850 -0.000411740 0.000491626 12 1 0.001234050 0.000860158 -0.000592214 13 1 -0.000055303 -0.000105777 -0.000397629 ------------------------------------------------------------------- Cartesian Forces: Max 0.003930275 RMS 0.001564564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003563186 RMS 0.000859487 Search for a local minimum. Step number 5 out of a maximum of 67 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= -3.94D-05 DEPred=-1.07D-04 R= 3.67D-01 Trust test= 3.67D-01 RLast= 3.54D-01 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00192 0.00233 0.00328 0.03874 0.04171 Eigenvalues --- 0.04957 0.05192 0.05334 0.05767 0.05965 Eigenvalues --- 0.06145 0.14044 0.15856 0.16000 0.16000 Eigenvalues --- 0.16002 0.16013 0.16065 0.16650 0.17289 Eigenvalues --- 0.22647 0.24685 0.25411 0.27348 0.33855 Eigenvalues --- 0.34018 0.34105 0.34227 0.34334 0.34456 Eigenvalues --- 0.34741 0.39118 0.58874 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-6.03827308D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81788 -1.87726 1.41208 0.64730 Iteration 1 RMS(Cart)= 0.05088762 RMS(Int)= 0.00205001 Iteration 2 RMS(Cart)= 0.00212340 RMS(Int)= 0.00019407 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00019405 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72790 -0.00061 -0.00208 -0.00027 -0.00236 2.72554 R2 2.91559 0.00091 0.01745 0.00005 0.01750 2.93309 R3 3.00688 0.00356 -0.00086 0.00604 0.00519 3.01207 R4 2.06731 0.00008 -0.00107 0.00009 -0.00098 2.06633 R5 3.39801 0.00072 -0.00132 0.00377 0.00246 3.40047 R6 2.06008 0.00118 0.00257 -0.00005 0.00251 2.06259 R7 2.05651 0.00317 0.00685 0.00036 0.00721 2.06372 R8 2.06460 0.00082 0.00191 0.00005 0.00197 2.06657 R9 2.06215 0.00226 0.00482 0.00013 0.00496 2.06711 R10 2.06755 0.00100 0.00159 0.00005 0.00164 2.06920 R11 2.05962 0.00122 0.00299 -0.00011 0.00288 2.06251 R12 2.06978 -0.00150 -0.00385 -0.00014 -0.00399 2.06579 A1 1.97392 0.00004 -0.02344 0.00138 -0.02219 1.95173 A2 1.76607 0.00004 0.02833 -0.00085 0.02784 1.79392 A3 1.94150 0.00023 0.00585 -0.00028 0.00658 1.94808 A4 1.93610 -0.00060 -0.01433 0.00078 -0.01395 1.92215 A5 1.96079 0.00005 -0.00831 -0.00023 -0.00852 1.95226 A6 1.87362 0.00023 0.01520 -0.00096 0.01465 1.88827 A7 2.18773 -0.00119 -0.00376 0.00032 -0.00332 2.18441 A8 2.09532 0.00055 0.00212 -0.00088 0.00136 2.09668 A9 1.99794 0.00063 0.00223 0.00051 0.00286 2.00080 A10 1.93833 -0.00042 -0.00187 0.00051 -0.00135 1.93698 A11 1.88765 0.00028 -0.00825 0.00158 -0.00664 1.88100 A12 1.95242 -0.00005 -0.00132 0.00021 -0.00110 1.95132 A13 1.88969 0.00017 0.00608 -0.00064 0.00546 1.89515 A14 1.90360 0.00020 0.00373 -0.00096 0.00277 1.90637 A15 1.89048 -0.00017 0.00177 -0.00075 0.00105 1.89153 A16 1.82403 -0.00036 0.00345 -0.00013 0.00330 1.82733 A17 1.95555 -0.00059 -0.00552 0.00097 -0.00452 1.95103 A18 1.96069 -0.00054 -0.00903 0.00215 -0.00685 1.95384 A19 1.90566 0.00050 0.00171 -0.00025 0.00145 1.90711 A20 1.89730 0.00025 0.00465 -0.00241 0.00221 1.89951 A21 1.91714 0.00073 0.00510 -0.00049 0.00467 1.92181 D1 -2.52872 -0.00021 0.12166 -0.00740 0.11442 -2.41430 D2 0.68803 -0.00009 0.10333 -0.00651 0.09699 0.78501 D3 1.68274 0.00045 0.13358 -0.00845 0.12489 1.80763 D4 -1.38370 0.00058 0.11525 -0.00755 0.10746 -1.27625 D5 -0.30288 0.00008 0.09727 -0.00681 0.09053 -0.21235 D6 2.91386 0.00021 0.07893 -0.00592 0.07309 2.98696 D7 1.16368 0.00020 0.00364 0.00678 0.01044 1.17412 D8 -3.04828 0.00034 0.00492 0.00728 0.01222 -3.03606 D9 -0.96774 0.00028 0.00111 0.00750 0.00862 -0.95913 D10 3.13398 -0.00010 0.01621 0.00704 0.02319 -3.12602 D11 -1.07798 0.00004 0.01749 0.00754 0.02496 -1.05301 D12 1.00256 -0.00002 0.01368 0.00776 0.02136 1.02392 D13 -1.05202 -0.00019 0.02023 0.00620 0.02648 -1.02553 D14 1.01921 -0.00005 0.02151 0.00670 0.02826 1.04747 D15 3.09975 -0.00011 0.01770 0.00692 0.02465 3.12440 D16 3.12714 -0.00031 0.00209 -0.01115 -0.00879 3.11836 D17 -1.09478 -0.00023 0.00334 -0.01104 -0.00740 -1.10218 D18 1.07325 -0.00012 -0.00088 -0.00928 -0.00991 1.06334 D19 1.02836 -0.00011 0.02067 -0.01263 0.00801 1.03637 D20 3.08963 -0.00003 0.02192 -0.01252 0.00939 3.09902 D21 -1.02553 0.00008 0.01770 -0.01076 0.00689 -1.01864 D22 -1.11994 0.00005 0.03013 -0.01220 0.01768 -1.10226 D23 0.94132 0.00013 0.03138 -0.01209 0.01906 0.96039 D24 3.10935 0.00024 0.02716 -0.01033 0.01656 3.12591 Item Value Threshold Converged? Maximum Force 0.003563 0.000450 NO RMS Force 0.000859 0.000300 NO Maximum Displacement 0.292108 0.001800 NO RMS Displacement 0.050918 0.001200 NO Predicted change in Energy=-2.407404D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006436 0.027075 -0.004808 2 6 0 -0.009223 0.006162 1.437331 3 35 0 1.452125 -0.160463 2.474017 4 1 0 -0.953299 0.041172 1.983971 5 6 0 -0.977183 1.099111 -0.568260 6 1 0 -0.626894 2.106281 -0.332617 7 1 0 -1.005395 0.985409 -1.655546 8 1 0 -1.992434 0.971180 -0.181681 9 6 0 -0.524192 -1.433045 -0.379709 10 1 0 -0.557498 -1.443514 -1.474124 11 1 0 0.162024 -2.207637 -0.032816 12 1 0 -1.529635 -1.621498 0.005771 13 1 0 1.004840 0.143602 -0.404032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442293 0.000000 3 Br 2.882211 1.799450 0.000000 4 H 2.202723 1.091476 2.463101 0.000000 5 C 1.552124 2.480701 4.091883 2.762913 0.000000 6 H 2.194431 2.815091 4.163850 3.120544 1.092072 7 H 2.154359 3.393697 4.940215 3.760370 1.093580 8 H 2.206084 2.735981 4.494256 2.575804 1.093867 9 C 1.593917 2.374478 3.697167 2.818587 2.579257 10 H 2.150625 3.298293 4.612225 3.784095 2.731605 11 H 2.241227 2.662999 3.484177 3.220019 3.538230 12 H 2.244557 2.647696 4.137361 2.647624 2.834859 13 H 1.093453 2.106617 2.928427 3.089881 2.206442 6 7 8 9 10 6 H 0.000000 7 H 1.774756 0.000000 8 H 1.782115 1.773901 0.000000 9 C 3.541129 2.776371 2.824048 0.000000 10 H 3.729464 2.476529 3.091957 1.094971 0.000000 11 H 4.395698 3.767183 3.843011 1.091431 1.782965 12 H 3.850426 3.135405 2.640322 1.093171 1.779555 13 H 2.553384 2.513161 3.117368 2.196440 2.470816 11 12 13 11 H 0.000000 12 H 1.790742 0.000000 13 H 2.525166 3.115618 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 1.384916 -0.045812 -0.342289 2 6 0 0.224035 -0.189019 0.501546 3 35 0 -1.482084 -0.027387 -0.047135 4 1 0 0.343198 -0.359573 1.573009 5 6 0 2.461310 -1.119567 -0.030018 6 1 0 2.110511 -2.116479 -0.305203 7 1 0 3.348546 -0.885735 -0.625040 8 1 0 2.744013 -1.116131 1.026681 9 6 0 1.926157 1.402438 0.045269 10 1 0 2.826857 1.534434 -0.563237 11 1 0 1.205900 2.183920 -0.203197 12 1 0 2.201185 1.466709 1.101324 13 1 0 1.114227 -0.036828 -1.401669 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4957255 1.4063832 1.2562136 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 316.5456251787 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= 7.52D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/152965/Gau-12182.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.009588 -0.000805 0.012729 Ang= 1.83 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=17180863. 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) = -2728.62614144 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219144 0.001714799 0.000132825 2 6 0.000291271 -0.000205346 -0.000133204 3 35 -0.000141183 -0.000280413 -0.000156144 4 1 -0.000120778 -0.000039962 0.000075660 5 6 0.000179752 -0.000881923 -0.000390777 6 1 0.000209336 0.000313987 0.000204648 7 1 -0.000125128 0.000103465 -0.000159826 8 1 -0.000333024 -0.000018136 0.000042234 9 6 -0.000643891 -0.000971188 0.000274656 10 1 0.000087992 0.000216331 -0.000138291 11 1 0.000221253 0.000052576 0.000220338 12 1 0.000205327 0.000221297 -0.000039405 13 1 -0.000050070 -0.000225488 0.000067285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001714799 RMS 0.000404004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000641094 RMS 0.000226288 Search for a local minimum. Step number 6 out of a maximum of 67 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= -3.50D-05 DEPred=-2.41D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 5.0454D-01 7.9985D-01 Trust test= 1.45D+00 RLast= 2.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00138 0.00230 0.00346 0.03549 0.04094 Eigenvalues --- 0.04584 0.05299 0.05354 0.05808 0.05901 Eigenvalues --- 0.06187 0.11883 0.14931 0.15946 0.16000 Eigenvalues --- 0.16000 0.16027 0.16114 0.16335 0.16944 Eigenvalues --- 0.21402 0.23232 0.26036 0.30212 0.33882 Eigenvalues --- 0.33950 0.34095 0.34184 0.34346 0.34523 Eigenvalues --- 0.34793 0.35974 0.47301 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.90445533D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03224 0.83148 -2.93430 1.43264 0.63795 Iteration 1 RMS(Cart)= 0.01807171 RMS(Int)= 0.00029469 Iteration 2 RMS(Cart)= 0.00025738 RMS(Int)= 0.00016013 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72554 -0.00021 -0.00005 -0.00179 -0.00183 2.72371 R2 2.93309 -0.00017 -0.00458 0.00013 -0.00446 2.92863 R3 3.01207 0.00040 0.00546 0.00501 0.01047 3.02254 R4 2.06633 -0.00010 0.00053 -0.00048 0.00005 2.06637 R5 3.40047 -0.00018 -0.00081 0.00247 0.00167 3.40213 R6 2.06259 0.00014 0.00150 -0.00087 0.00063 2.06322 R7 2.06372 0.00040 0.00369 -0.00151 0.00218 2.06590 R8 2.06657 0.00015 0.00091 -0.00057 0.00034 2.06690 R9 2.06711 0.00033 0.00276 -0.00100 0.00176 2.06887 R10 2.06920 0.00013 0.00144 -0.00067 0.00078 2.06997 R11 2.06251 0.00018 0.00147 -0.00101 0.00045 2.06296 R12 2.06579 -0.00025 -0.00145 0.00036 -0.00109 2.06470 A1 1.95173 0.00057 0.00742 0.00198 0.00921 1.96094 A2 1.79392 -0.00064 -0.01252 -0.00210 -0.01428 1.77963 A3 1.94808 -0.00005 0.00228 -0.00025 0.00280 1.95088 A4 1.92215 0.00002 0.00063 -0.00046 -0.00014 1.92201 A5 1.95226 -0.00003 0.00389 0.00111 0.00494 1.95720 A6 1.88827 0.00007 -0.00451 -0.00064 -0.00477 1.88350 A7 2.18441 -0.00016 -0.00287 0.00017 -0.00260 2.18181 A8 2.09668 0.00008 0.00163 -0.00049 0.00124 2.09792 A9 2.00080 0.00006 0.00056 0.00024 0.00089 2.00169 A10 1.93698 -0.00025 -0.00155 -0.00065 -0.00219 1.93478 A11 1.88100 0.00028 0.00337 0.00155 0.00494 1.88594 A12 1.95132 0.00007 -0.00030 0.00078 0.00049 1.95181 A13 1.89515 0.00000 -0.00036 -0.00006 -0.00041 1.89474 A14 1.90637 0.00004 -0.00012 -0.00126 -0.00138 1.90498 A15 1.89153 -0.00015 -0.00108 -0.00033 -0.00139 1.89014 A16 1.82733 -0.00026 -0.00336 -0.00146 -0.00484 1.82249 A17 1.95103 -0.00029 -0.00093 -0.00137 -0.00228 1.94875 A18 1.95384 -0.00015 -0.00095 0.00141 0.00047 1.95431 A19 1.90711 0.00026 0.00228 0.00121 0.00346 1.91057 A20 1.89951 0.00020 0.00049 -0.00051 -0.00005 1.89946 A21 1.92181 0.00024 0.00230 0.00066 0.00300 1.92482 D1 -2.41430 -0.00041 -0.03884 -0.00513 -0.04387 -2.45816 D2 0.78501 -0.00012 -0.03086 -0.00346 -0.03422 0.75079 D3 1.80763 -0.00034 -0.03522 -0.00431 -0.03975 1.76788 D4 -1.27625 -0.00004 -0.02725 -0.00264 -0.03010 -1.30635 D5 -0.21235 -0.00005 -0.02545 -0.00231 -0.02765 -0.24001 D6 2.98696 0.00025 -0.01748 -0.00063 -0.01800 2.96895 D7 1.17412 0.00021 0.00995 0.00195 0.01193 1.18605 D8 -3.03606 0.00024 0.01071 0.00245 0.01320 -3.02287 D9 -0.95913 0.00028 0.01142 0.00348 0.01493 -0.94420 D10 -3.12602 -0.00023 -0.00051 0.00024 -0.00032 -3.12634 D11 -1.05301 -0.00020 0.00026 0.00074 0.00094 -1.05207 D12 1.02392 -0.00016 0.00096 0.00178 0.00267 1.02660 D13 -1.02553 -0.00014 -0.00307 -0.00015 -0.00319 -1.02872 D14 1.04747 -0.00011 -0.00230 0.00035 -0.00192 1.04555 D15 3.12440 -0.00007 -0.00159 0.00138 -0.00019 3.12421 D16 3.11836 0.00025 -0.00623 0.00046 -0.00552 3.11283 D17 -1.10218 0.00026 -0.00601 0.00033 -0.00542 -1.10760 D18 1.06334 0.00024 -0.00429 0.00122 -0.00284 1.06050 D19 1.03637 -0.00007 -0.00786 -0.00047 -0.00837 1.02800 D20 3.09902 -0.00007 -0.00764 -0.00060 -0.00827 3.09075 D21 -1.01864 -0.00009 -0.00592 0.00029 -0.00569 -1.02433 D22 -1.10226 -0.00010 -0.00998 -0.00113 -0.01131 -1.11357 D23 0.96039 -0.00009 -0.00976 -0.00126 -0.01120 0.94918 D24 3.12591 -0.00011 -0.00803 -0.00037 -0.00862 3.11729 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.106837 0.001800 NO RMS Displacement 0.018098 0.001200 NO Predicted change in Energy=-6.201882D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006037 0.039224 -0.005268 2 6 0 -0.011511 0.007347 1.435692 3 35 0 1.445330 -0.216999 2.469363 4 1 0 -0.954908 0.060944 1.982665 5 6 0 -0.981144 1.100488 -0.575055 6 1 0 -0.634180 2.111283 -0.344728 7 1 0 -1.013139 0.982599 -1.661970 8 1 0 -1.996091 0.971691 -0.185335 9 6 0 -0.517882 -1.431220 -0.371428 10 1 0 -0.557965 -1.441430 -1.466030 11 1 0 0.178210 -2.197809 -0.025680 12 1 0 -1.519439 -1.624751 0.019967 13 1 0 1.005557 0.152469 -0.404698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441323 0.000000 3 Br 2.880263 1.800331 0.000000 4 H 2.202886 1.091811 2.464807 0.000000 5 C 1.549765 2.485609 4.109992 2.761028 0.000000 6 H 2.191626 2.825625 4.202900 3.118255 1.093225 7 H 2.156125 3.398513 4.954899 3.759815 1.093758 8 H 2.205047 2.737927 4.505972 2.571720 1.094800 9 C 1.599457 2.364650 3.660414 2.821224 2.581786 10 H 2.151927 3.289006 4.582548 3.782617 2.726585 11 H 2.244700 2.652228 3.428475 3.227905 3.539022 12 H 2.249408 2.634743 4.095262 2.648103 2.840905 13 H 1.093477 2.107730 2.930893 3.090519 2.207883 6 7 8 9 10 6 H 0.000000 7 H 1.775575 0.000000 8 H 1.782941 1.773913 0.000000 9 C 3.544512 2.781600 2.827315 0.000000 10 H 3.726245 2.474165 3.087319 1.095383 0.000000 11 H 4.396595 3.769848 3.846921 1.091670 1.785686 12 H 3.856765 3.143808 2.647802 1.092594 1.779389 13 H 2.555247 2.518926 3.119157 2.197736 2.472154 11 12 13 11 H 0.000000 12 H 1.792342 0.000000 13 H 2.520311 3.116803 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 1.385572 -0.052850 -0.345101 2 6 0 0.227206 -0.214454 0.497209 3 35 0 -1.479129 -0.031186 -0.046874 4 1 0 0.347238 -0.405190 1.565508 5 6 0 2.491415 -1.092605 -0.032379 6 1 0 2.170171 -2.098980 -0.313722 7 1 0 3.376824 -0.832858 -0.619651 8 1 0 2.767775 -1.086881 1.026951 9 6 0 1.882105 1.414836 0.051906 10 1 0 2.785795 1.568601 -0.547732 11 1 0 1.141157 2.174128 -0.205420 12 1 0 2.144817 1.485251 1.110106 13 1 0 1.117943 -0.042129 -1.405267 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5245827 1.4099874 1.2596948 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 316.7904824242 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= 7.52D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/152965/Gau-12182.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.002780 0.000266 -0.004722 Ang= -0.63 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=17180863. 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) = -2728.62620060 A.U. after 11 cycles NFock= 11 Conv=0.85D-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 -0.000461997 0.001288850 -0.000102842 2 6 0.000367829 -0.000401980 -0.000102859 3 35 -0.000256638 -0.000161830 -0.000090549 4 1 0.000117706 0.000003220 -0.000036039 5 6 0.000020465 -0.000235551 -0.000138174 6 1 -0.000071013 -0.000286883 -0.000020324 7 1 0.000002849 0.000097023 0.000047424 8 1 0.000193062 0.000023816 -0.000085430 9 6 0.000094520 -0.000450594 0.000179939 10 1 0.000185081 0.000151852 0.000116409 11 1 -0.000070001 0.000099528 0.000025450 12 1 -0.000039287 0.000104658 0.000125250 13 1 -0.000082576 -0.000232109 0.000081744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001288850 RMS 0.000275207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000614177 RMS 0.000186359 Search for a local minimum. Step number 7 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.92D-05 DEPred=-6.20D-05 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 9.15D-02 DXNew= 8.4853D-01 2.7464D-01 Trust test= 9.54D-01 RLast= 9.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00164 0.00231 0.00341 0.03268 0.04106 Eigenvalues --- 0.04588 0.05268 0.05375 0.05779 0.06017 Eigenvalues --- 0.06346 0.12388 0.15240 0.15903 0.16000 Eigenvalues --- 0.16006 0.16062 0.16161 0.16331 0.16991 Eigenvalues --- 0.22243 0.23246 0.26521 0.27282 0.33862 Eigenvalues --- 0.33986 0.34112 0.34210 0.34341 0.34592 Eigenvalues --- 0.34826 0.37585 0.42814 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.12259904D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.36739 -1.77638 0.44403 -0.57433 0.53930 Iteration 1 RMS(Cart)= 0.03915428 RMS(Int)= 0.00116680 Iteration 2 RMS(Cart)= 0.00121367 RMS(Int)= 0.00009910 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00009910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72371 -0.00022 -0.00184 -0.00137 -0.00320 2.72050 R2 2.92863 -0.00029 -0.01087 -0.00080 -0.01167 2.91696 R3 3.02254 -0.00007 0.01233 0.00348 0.01581 3.03835 R4 2.06637 -0.00013 0.00033 -0.00034 -0.00001 2.06637 R5 3.40213 -0.00024 0.00107 0.00085 0.00192 3.40405 R6 2.06322 -0.00012 0.00030 -0.00054 -0.00024 2.06298 R7 2.06590 -0.00029 0.00124 -0.00113 0.00011 2.06601 R8 2.06690 -0.00006 -0.00001 -0.00050 -0.00052 2.06639 R9 2.06887 -0.00021 0.00124 -0.00103 0.00021 2.06908 R10 2.06997 -0.00012 0.00070 -0.00063 0.00007 2.07005 R11 2.06296 -0.00010 -0.00004 -0.00063 -0.00066 2.06229 R12 2.06470 0.00006 -0.00051 0.00023 -0.00028 2.06443 A1 1.96094 0.00054 0.01871 0.00279 0.02127 1.98221 A2 1.77963 -0.00061 -0.02753 -0.00319 -0.03061 1.74902 A3 1.95088 -0.00006 0.00211 0.00131 0.00290 1.95378 A4 1.92201 0.00013 0.00344 -0.00018 0.00348 1.92549 A5 1.95720 -0.00007 0.00919 0.00046 0.00940 1.96660 A6 1.88350 0.00003 -0.01048 -0.00174 -0.01218 1.87132 A7 2.18181 0.00010 -0.00288 0.00041 -0.00247 2.17934 A8 2.09792 -0.00002 0.00161 -0.00015 0.00146 2.09937 A9 2.00169 -0.00009 0.00047 -0.00048 -0.00002 2.00167 A10 1.93478 -0.00008 -0.00281 0.00067 -0.00215 1.93264 A11 1.88594 0.00012 0.00852 -0.00030 0.00822 1.89416 A12 1.95181 -0.00001 0.00089 -0.00076 0.00012 1.95193 A13 1.89474 -0.00003 -0.00194 -0.00024 -0.00217 1.89257 A14 1.90498 0.00002 -0.00250 -0.00008 -0.00258 1.90240 A15 1.89014 -0.00003 -0.00214 0.00073 -0.00142 1.88872 A16 1.82249 -0.00025 -0.00770 -0.00227 -0.00999 1.81250 A17 1.94875 0.00000 -0.00216 0.00192 -0.00024 1.94850 A18 1.95431 -0.00015 0.00208 -0.00103 0.00106 1.95537 A19 1.91057 0.00010 0.00455 -0.00045 0.00408 1.91465 A20 1.89946 0.00023 -0.00025 0.00115 0.00088 1.90034 A21 1.92482 0.00008 0.00309 0.00054 0.00364 1.92846 D1 -2.45816 -0.00026 -0.08856 -0.00383 -0.09253 -2.55069 D2 0.75079 -0.00009 -0.07529 0.00033 -0.07510 0.67570 D3 1.76788 -0.00030 -0.08523 -0.00306 -0.08825 1.67962 D4 -1.30635 -0.00013 -0.07196 0.00110 -0.07083 -1.37718 D5 -0.24001 0.00003 -0.05945 0.00012 -0.05925 -0.29926 D6 2.96895 0.00020 -0.04618 0.00428 -0.04182 2.92713 D7 1.18605 0.00019 0.01315 0.00586 0.01910 1.20515 D8 -3.02287 0.00018 0.01440 0.00576 0.02025 -3.00262 D9 -0.94420 0.00023 0.01774 0.00602 0.02385 -0.92035 D10 -3.12634 -0.00018 -0.00761 0.00345 -0.00419 -3.13053 D11 -1.05207 -0.00018 -0.00636 0.00335 -0.00304 -1.05512 D12 1.02660 -0.00014 -0.00302 0.00361 0.00056 1.02715 D13 -1.02872 -0.00010 -0.01240 0.00143 -0.01102 -1.03974 D14 1.04555 -0.00011 -0.01115 0.00134 -0.00987 1.03568 D15 3.12421 -0.00007 -0.00780 0.00159 -0.00626 3.11795 D16 3.11283 0.00028 -0.00380 -0.00190 -0.00573 3.10710 D17 -1.10760 0.00025 -0.00404 -0.00280 -0.00686 -1.11447 D18 1.06050 0.00024 0.00001 -0.00141 -0.00144 1.05906 D19 1.02800 -0.00006 -0.01195 -0.00332 -0.01533 1.01267 D20 3.09075 -0.00009 -0.01220 -0.00423 -0.01646 3.07429 D21 -1.02433 -0.00011 -0.00815 -0.00284 -0.01104 -1.03537 D22 -1.11357 -0.00007 -0.01862 -0.00266 -0.02120 -1.13477 D23 0.94918 -0.00010 -0.01886 -0.00356 -0.02234 0.92685 D24 3.11729 -0.00011 -0.01481 -0.00218 -0.01692 3.10037 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.231178 0.001800 NO RMS Displacement 0.039264 0.001200 NO Predicted change in Energy=-7.486673D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008320 0.064630 -0.007173 2 6 0 -0.014652 0.008913 1.431363 3 35 0 1.426250 -0.339333 2.454774 4 1 0 -0.952359 0.105579 1.981939 5 6 0 -0.990175 1.103912 -0.588999 6 1 0 -0.653848 2.120366 -0.367698 7 1 0 -1.024431 0.979709 -1.674867 8 1 0 -2.003819 0.970582 -0.197105 9 6 0 -0.503342 -1.425645 -0.352333 10 1 0 -0.555190 -1.437893 -1.446459 11 1 0 0.210599 -2.176429 -0.009422 12 1 0 -1.497616 -1.630976 0.051028 13 1 0 1.003703 0.170421 -0.407550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439628 0.000000 3 Br 2.877909 1.801345 0.000000 4 H 2.202148 1.091684 2.465624 0.000000 5 C 1.543590 2.496504 4.145675 2.758228 0.000000 6 H 2.184659 2.846652 4.282905 3.109545 1.093284 7 H 2.156631 3.407457 4.979924 3.760523 1.093485 8 H 2.199737 2.744722 4.529207 2.569442 1.094912 9 C 1.607825 2.340586 3.575367 2.827559 2.586827 10 H 2.151322 3.266081 4.511381 3.780736 2.717576 11 H 2.251728 2.627226 3.305298 3.244311 3.540961 12 H 2.257536 2.606480 3.999416 2.653553 2.854250 13 H 1.093474 2.108254 2.937906 3.088696 2.209045 6 7 8 9 10 6 H 0.000000 7 H 1.774013 0.000000 8 H 1.781440 1.772870 0.000000 9 C 3.549237 2.793985 2.831507 0.000000 10 H 3.719498 2.473288 3.075738 1.095422 0.000000 11 H 4.397509 3.776270 3.852604 1.091319 1.788000 12 H 3.867796 3.165169 2.661939 1.092447 1.779864 13 H 2.559561 2.524751 3.119253 2.195827 2.469039 11 12 13 11 H 0.000000 12 H 1.794205 0.000000 13 H 2.509029 3.116395 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 1.390129 -0.066534 -0.349505 2 6 0 0.234346 -0.268278 0.484758 3 35 0 -1.471639 -0.039378 -0.046342 4 1 0 0.354291 -0.506179 1.543432 5 6 0 2.553604 -1.031316 -0.036150 6 1 0 2.297605 -2.053671 -0.326882 7 1 0 3.429528 -0.717488 -0.610587 8 1 0 2.818428 -1.018536 1.026176 9 6 0 1.783176 1.435986 0.066485 10 1 0 2.689103 1.640409 -0.514426 11 1 0 1.001991 2.146959 -0.207824 12 1 0 2.019046 1.518417 1.129975 13 1 0 1.129841 -0.050815 -1.411431 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6164538 1.4191264 1.2686933 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 317.5535960481 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= 7.51D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/152965/Gau-12182.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.006177 0.000700 -0.010312 Ang= -1.38 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=17180933. 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) = -2728.62624800 A.U. after 12 cycles NFock= 12 Conv=0.87D-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 0.000092973 0.000362937 0.000170897 2 6 -0.000022370 -0.000301321 -0.000293301 3 35 0.000029951 0.000158753 0.000120036 4 1 0.000039792 -0.000035506 -0.000019312 5 6 -0.000165769 0.000161306 0.000039876 6 1 -0.000024484 -0.000157750 -0.000028648 7 1 0.000089660 -0.000021116 0.000021305 8 1 0.000127488 0.000016564 -0.000028033 9 6 -0.000099777 -0.000113880 -0.000007411 10 1 0.000071231 0.000058057 0.000054970 11 1 -0.000077746 0.000041551 -0.000012414 12 1 -0.000048478 -0.000062754 0.000018256 13 1 -0.000012471 -0.000106842 -0.000036222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362937 RMS 0.000119844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193462 RMS 0.000072380 Search for a local minimum. Step number 8 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -4.74D-05 DEPred=-7.49D-05 R= 6.33D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 8.4853D-01 5.8567D-01 Trust test= 6.33D-01 RLast= 1.95D-01 DXMaxT set to 5.86D-01 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00226 0.00272 0.00421 0.02878 0.04127 Eigenvalues --- 0.04520 0.05276 0.05382 0.05731 0.06150 Eigenvalues --- 0.06513 0.11541 0.15100 0.15821 0.16005 Eigenvalues --- 0.16016 0.16064 0.16131 0.16308 0.16906 Eigenvalues --- 0.22252 0.23203 0.26379 0.27767 0.33865 Eigenvalues --- 0.33978 0.34127 0.34201 0.34342 0.34561 Eigenvalues --- 0.34784 0.37034 0.41141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.22234394D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99883 -0.28388 0.11527 -0.16495 0.33473 Iteration 1 RMS(Cart)= 0.02006323 RMS(Int)= 0.00032357 Iteration 2 RMS(Cart)= 0.00031811 RMS(Int)= 0.00008866 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72050 -0.00019 0.00025 0.00003 0.00028 2.72079 R2 2.91696 -0.00001 0.00556 -0.00052 0.00504 2.92200 R3 3.03835 0.00011 -0.00585 0.00072 -0.00513 3.03321 R4 2.06637 -0.00001 -0.00037 0.00017 -0.00020 2.06617 R5 3.40405 0.00006 -0.00103 0.00045 -0.00059 3.40346 R6 2.06298 -0.00005 -0.00024 0.00016 -0.00008 2.06291 R7 2.06601 -0.00016 -0.00076 0.00026 -0.00049 2.06551 R8 2.06639 -0.00002 -0.00009 0.00020 0.00011 2.06650 R9 2.06908 -0.00012 -0.00063 0.00015 -0.00048 2.06861 R10 2.07005 -0.00006 -0.00044 0.00015 -0.00029 2.06976 R11 2.06229 -0.00008 -0.00010 0.00011 0.00001 2.06231 R12 2.06443 0.00006 0.00018 -0.00003 0.00015 2.06458 A1 1.98221 0.00004 -0.00900 0.00064 -0.00824 1.97397 A2 1.74902 -0.00003 0.01276 -0.00091 0.01184 1.76087 A3 1.95378 0.00001 -0.00070 0.00015 -0.00004 1.95374 A4 1.92549 -0.00004 -0.00254 0.00006 -0.00269 1.92281 A5 1.96660 0.00000 -0.00397 0.00028 -0.00353 1.96307 A6 1.87132 0.00002 0.00536 -0.00043 0.00497 1.87629 A7 2.17934 0.00018 0.00099 0.00076 0.00179 2.18112 A8 2.09937 -0.00007 -0.00041 -0.00038 -0.00075 2.09863 A9 2.00167 -0.00010 -0.00017 -0.00030 -0.00043 2.00124 A10 1.93264 -0.00002 0.00074 -0.00016 0.00058 1.93321 A11 1.89416 -0.00010 -0.00408 -0.00017 -0.00425 1.88991 A12 1.95193 0.00001 -0.00029 0.00018 -0.00011 1.95182 A13 1.89257 0.00003 0.00131 -0.00021 0.00110 1.89367 A14 1.90240 0.00002 0.00119 0.00016 0.00135 1.90375 A15 1.88872 0.00006 0.00114 0.00020 0.00136 1.89008 A16 1.81250 -0.00012 0.00304 -0.00041 0.00264 1.81514 A17 1.94850 0.00002 -0.00010 0.00037 0.00027 1.94877 A18 1.95537 0.00009 -0.00163 0.00103 -0.00060 1.95477 A19 1.91465 0.00002 -0.00140 -0.00024 -0.00163 1.91302 A20 1.90034 0.00004 0.00100 -0.00028 0.00071 1.90105 A21 1.92846 -0.00005 -0.00071 -0.00049 -0.00120 1.92726 D1 -2.55069 0.00013 0.04588 0.00124 0.04724 -2.50345 D2 0.67570 -0.00001 0.03734 0.00006 0.03752 0.71322 D3 1.67962 0.00018 0.04570 0.00143 0.04706 1.72668 D4 -1.37718 0.00004 0.03716 0.00025 0.03734 -1.33983 D5 -0.29926 0.00017 0.03292 0.00233 0.03521 -0.26405 D6 2.92713 0.00003 0.02438 0.00115 0.02549 2.95262 D7 1.20515 0.00004 -0.00711 -0.00116 -0.00832 1.19683 D8 -3.00262 0.00001 -0.00759 -0.00162 -0.00925 -3.01187 D9 -0.92035 0.00003 -0.00896 -0.00137 -0.01038 -0.93073 D10 -3.13053 0.00000 0.00176 -0.00188 -0.00011 -3.13064 D11 -1.05512 -0.00003 0.00128 -0.00233 -0.00104 -1.05615 D12 1.02715 -0.00001 -0.00009 -0.00208 -0.00217 1.02499 D13 -1.03974 -0.00001 0.00417 -0.00220 0.00201 -1.03773 D14 1.03568 -0.00004 0.00369 -0.00265 0.00108 1.03676 D15 3.11795 -0.00002 0.00232 -0.00240 -0.00005 3.11790 D16 3.10710 0.00003 0.00565 0.00224 0.00796 3.11506 D17 -1.11447 0.00000 0.00573 0.00190 0.00770 -1.10677 D18 1.05906 0.00001 0.00349 0.00231 0.00587 1.06493 D19 1.01267 0.00002 0.01028 0.00196 0.01226 1.02493 D20 3.07429 -0.00002 0.01036 0.00162 0.01200 3.08629 D21 -1.03537 0.00000 0.00811 0.00203 0.01017 -1.02520 D22 -1.13477 0.00003 0.01329 0.00185 0.01505 -1.11972 D23 0.92685 0.00000 0.01337 0.00151 0.01478 0.94163 D24 3.10037 0.00001 0.01112 0.00193 0.01296 3.11333 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.115261 0.001800 NO RMS Displacement 0.020049 0.001200 NO Predicted change in Energy=-9.355275D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006758 0.053953 -0.006351 2 6 0 -0.012274 0.006534 1.432636 3 35 0 1.438168 -0.278339 2.461614 4 1 0 -0.953129 0.078613 1.981525 5 6 0 -0.986197 1.102576 -0.582541 6 1 0 -0.645726 2.116288 -0.356344 7 1 0 -1.018221 0.981616 -1.668903 8 1 0 -2.000241 0.970260 -0.192044 9 6 0 -0.511376 -1.428033 -0.360539 10 1 0 -0.552974 -1.439285 -1.454960 11 1 0 0.191845 -2.186754 -0.012955 12 1 0 -1.510884 -1.625273 0.034046 13 1 0 1.004566 0.161682 -0.407687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439779 0.000000 3 Br 2.879076 1.801035 0.000000 4 H 2.201789 1.091642 2.464995 0.000000 5 C 1.546256 2.492142 4.129328 2.761164 0.000000 6 H 2.187236 2.837741 4.244731 3.116448 1.093022 7 H 2.155852 3.403272 4.968149 3.761021 1.093545 8 H 2.201835 2.742329 4.519243 2.572135 1.094660 9 C 1.605108 2.350013 3.617605 2.819644 2.584323 10 H 2.150949 3.274288 4.544446 3.778037 2.722105 11 H 2.249501 2.634750 3.364351 3.228127 3.540043 12 H 2.254734 2.620054 4.050213 2.647073 2.845459 13 H 1.093367 2.108275 2.935050 3.089952 2.208845 6 7 8 9 10 6 H 0.000000 7 H 1.774555 0.000000 8 H 1.781877 1.773586 0.000000 9 C 3.546870 2.788390 2.827883 0.000000 10 H 3.722588 2.474467 3.081469 1.095269 0.000000 11 H 4.397228 3.774253 3.847603 1.091325 1.786853 12 H 3.860076 3.152558 2.650921 1.092528 1.780259 13 H 2.558630 2.520838 3.119161 2.197157 2.466943 11 12 13 11 H 0.000000 12 H 1.793532 0.000000 13 H 2.516243 3.117022 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 1.387563 -0.061676 -0.347727 2 6 0 0.231147 -0.238944 0.491464 3 35 0 -1.475602 -0.035817 -0.046566 4 1 0 0.351279 -0.448658 1.556016 5 6 0 2.524230 -1.061742 -0.033460 6 1 0 2.236120 -2.077362 -0.316667 7 1 0 3.404041 -0.775365 -0.616351 8 1 0 2.795673 -1.049398 1.026939 9 6 0 1.831676 1.426364 0.058315 10 1 0 2.733770 1.605255 -0.536529 11 1 0 1.068104 2.160419 -0.204576 12 1 0 2.085256 1.502924 1.118246 13 1 0 1.124143 -0.048240 -1.408803 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5707913 1.4142483 1.2640368 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 317.1611190000 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= 7.52D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/152965/Gau-12182.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.003752 -0.000408 0.004994 Ang= 0.72 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=17180877. 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) = -2728.62624735 A.U. after 12 cycles NFock= 12 Conv=0.41D-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 -0.000342272 0.000363149 -0.000129722 2 6 0.000253264 -0.000096803 0.000037670 3 35 -0.000117247 -0.000102376 -0.000036339 4 1 0.000012296 -0.000012472 -0.000027059 5 6 0.000052782 -0.000125151 -0.000070645 6 1 -0.000010066 -0.000066835 -0.000000646 7 1 -0.000021349 0.000046902 -0.000002618 8 1 0.000040592 0.000019938 -0.000044015 9 6 0.000098127 0.000016115 0.000164019 10 1 0.000067880 -0.000004927 -0.000003014 11 1 -0.000023105 -0.000032906 -0.000005327 12 1 -0.000001696 0.000050693 0.000041594 13 1 -0.000009206 -0.000055328 0.000076102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363149 RMS 0.000108409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275773 RMS 0.000080809 Search for a local minimum. Step number 9 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= 6.58D-07 DEPred=-9.36D-07 R=-7.03D-01 Trust test=-7.03D-01 RLast= 1.05D-01 DXMaxT set to 2.93D-01 ITU= -1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00221 0.00266 0.00483 0.02514 0.04135 Eigenvalues --- 0.04479 0.05278 0.05381 0.05744 0.06152 Eigenvalues --- 0.06360 0.11049 0.15382 0.15819 0.15941 Eigenvalues --- 0.16012 0.16083 0.16202 0.16460 0.16923 Eigenvalues --- 0.21899 0.23284 0.26431 0.28072 0.33867 Eigenvalues --- 0.33987 0.34126 0.34209 0.34345 0.34613 Eigenvalues --- 0.34782 0.37326 0.39537 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.67384423D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13428 0.28895 -0.49210 0.06562 0.00324 Iteration 1 RMS(Cart)= 0.01268961 RMS(Int)= 0.00012116 Iteration 2 RMS(Cart)= 0.00012594 RMS(Int)= 0.00001850 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72079 -0.00002 -0.00118 0.00000 -0.00119 2.71960 R2 2.92200 -0.00007 -0.00401 0.00013 -0.00388 2.91812 R3 3.03321 -0.00012 0.00527 -0.00011 0.00516 3.03837 R4 2.06617 -0.00004 -0.00003 0.00004 0.00001 2.06617 R5 3.40346 -0.00010 0.00061 0.00005 0.00066 3.40413 R6 2.06291 -0.00003 -0.00016 0.00007 -0.00009 2.06281 R7 2.06551 -0.00007 -0.00019 0.00015 -0.00005 2.06547 R8 2.06650 0.00000 -0.00023 0.00007 -0.00016 2.06634 R9 2.06861 -0.00005 -0.00011 0.00009 -0.00002 2.06859 R10 2.06976 0.00000 -0.00007 0.00016 0.00009 2.06985 R11 2.06231 0.00001 -0.00032 0.00013 -0.00019 2.06212 R12 2.06458 0.00000 -0.00001 -0.00006 -0.00007 2.06451 A1 1.97397 0.00024 0.00733 0.00032 0.00762 1.98159 A2 1.76087 -0.00028 -0.01047 -0.00033 -0.01080 1.75006 A3 1.95374 -0.00005 0.00101 -0.00034 0.00057 1.95431 A4 1.92281 0.00008 0.00117 0.00011 0.00132 1.92413 A5 1.96307 -0.00005 0.00319 -0.00001 0.00315 1.96623 A6 1.87629 0.00002 -0.00421 0.00023 -0.00399 1.87230 A7 2.18112 0.00005 -0.00062 0.00020 -0.00041 2.18071 A8 2.09863 -0.00004 0.00043 -0.00025 0.00018 2.09880 A9 2.00124 -0.00002 -0.00014 0.00002 -0.00012 2.00112 A10 1.93321 -0.00004 -0.00068 -0.00014 -0.00082 1.93240 A11 1.88991 0.00008 0.00259 0.00004 0.00262 1.89253 A12 1.95182 0.00002 0.00001 0.00021 0.00021 1.95204 A13 1.89367 -0.00002 -0.00076 -0.00001 -0.00077 1.89290 A14 1.90375 0.00000 -0.00083 -0.00001 -0.00083 1.90292 A15 1.89008 -0.00004 -0.00033 -0.00008 -0.00041 1.88967 A16 1.81514 -0.00002 -0.00355 0.00028 -0.00327 1.81186 A17 1.94877 0.00007 0.00010 0.00040 0.00050 1.94927 A18 1.95477 -0.00009 0.00036 -0.00008 0.00027 1.95504 A19 1.91302 -0.00003 0.00126 -0.00037 0.00089 1.91391 A20 1.90105 0.00006 0.00047 -0.00007 0.00040 1.90145 A21 1.92726 0.00001 0.00116 -0.00015 0.00101 1.92827 D1 -2.50345 -0.00013 -0.03017 0.00055 -0.02964 -2.53309 D2 0.71322 -0.00001 -0.02470 0.00104 -0.02368 0.68953 D3 1.72668 -0.00017 -0.02870 0.00048 -0.02820 1.69848 D4 -1.33983 -0.00005 -0.02324 0.00097 -0.02225 -1.36208 D5 -0.26405 -0.00003 -0.01874 0.00052 -0.01821 -0.28226 D6 2.95262 0.00009 -0.01327 0.00101 -0.01225 2.94037 D7 1.19683 0.00007 0.00611 0.00052 0.00664 1.20348 D8 -3.01187 0.00007 0.00638 0.00044 0.00683 -3.00504 D9 -0.93073 0.00008 0.00765 0.00049 0.00814 -0.92259 D10 -3.13064 -0.00008 -0.00184 0.00036 -0.00148 -3.13212 D11 -1.05615 -0.00008 -0.00157 0.00028 -0.00129 -1.05745 D12 1.02499 -0.00007 -0.00031 0.00033 0.00002 1.02500 D13 -1.03773 -0.00003 -0.00426 0.00072 -0.00355 -1.04127 D14 1.03676 -0.00002 -0.00399 0.00064 -0.00336 1.03340 D15 3.11790 -0.00001 -0.00272 0.00069 -0.00205 3.11585 D16 3.11506 0.00013 -0.00095 0.00149 0.00053 3.11559 D17 -1.10677 0.00013 -0.00147 0.00141 -0.00008 -1.10685 D18 1.06493 0.00012 0.00040 0.00145 0.00184 1.06676 D19 1.02493 -0.00004 -0.00429 0.00125 -0.00304 1.02189 D20 3.08629 -0.00004 -0.00482 0.00117 -0.00365 3.08264 D21 -1.02520 -0.00005 -0.00294 0.00121 -0.00173 -1.02694 D22 -1.11972 -0.00004 -0.00623 0.00105 -0.00516 -1.12489 D23 0.94163 -0.00005 -0.00676 0.00097 -0.00577 0.93586 D24 3.11333 -0.00006 -0.00488 0.00101 -0.00385 3.10947 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.075219 0.001800 NO RMS Displacement 0.012701 0.001200 NO Predicted change in Energy=-6.371653D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007693 0.062640 -0.007091 2 6 0 -0.012900 0.006539 1.430956 3 35 0 1.432287 -0.318143 2.456142 4 1 0 -0.951820 0.091321 1.981243 5 6 0 -0.989396 1.103957 -0.587154 6 1 0 -0.652318 2.119451 -0.364004 7 1 0 -1.022108 0.980897 -1.673174 8 1 0 -2.002983 0.970291 -0.195959 9 6 0 -0.506642 -1.425958 -0.353883 10 1 0 -0.550322 -1.438808 -1.448256 11 1 0 0.201377 -2.179859 -0.005866 12 1 0 -1.504452 -1.626374 0.043293 13 1 0 1.003770 0.167884 -0.408751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439150 0.000000 3 Br 2.878551 1.801386 0.000000 4 H 2.201288 1.091592 2.465189 0.000000 5 C 1.544200 2.496125 4.141083 2.761070 0.000000 6 H 2.184811 2.845195 4.270909 3.114995 1.092998 7 H 2.155938 3.406391 4.976225 3.761788 1.093459 8 H 2.200155 2.745196 4.527116 2.572497 1.094650 9 C 1.607838 2.341256 3.589282 2.820130 2.586105 10 H 2.150756 3.266146 4.520061 3.776765 2.720282 11 H 2.252224 2.625015 3.323042 3.230591 3.541085 12 H 2.257343 2.610888 4.019669 2.647929 2.849115 13 H 1.093372 2.108120 2.937254 3.089055 2.209246 6 7 8 9 10 6 H 0.000000 7 H 1.773973 0.000000 8 H 1.781321 1.773243 0.000000 9 C 3.548415 2.792702 2.829485 0.000000 10 H 3.721184 2.475508 3.079322 1.095319 0.000000 11 H 4.397855 3.777196 3.849517 1.091226 1.787372 12 H 3.863060 3.158604 2.654891 1.092492 1.780524 13 H 2.559930 2.522684 3.119246 2.196518 2.465204 11 12 13 11 H 0.000000 12 H 1.794049 0.000000 13 H 2.513573 3.116871 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 1.389330 -0.066418 -0.349081 2 6 0 0.233614 -0.255703 0.487368 3 35 0 -1.473128 -0.038631 -0.046393 4 1 0 0.353784 -0.479151 1.549067 5 6 0 2.544681 -1.041447 -0.034379 6 1 0 2.278023 -2.062113 -0.320352 7 1 0 3.421044 -0.737495 -0.613391 8 1 0 2.812524 -1.026573 1.026893 9 6 0 1.798834 1.432865 0.062743 10 1 0 2.700321 1.629219 -0.527587 11 1 0 1.021639 2.150858 -0.204142 12 1 0 2.045349 1.513202 1.124023 13 1 0 1.128034 -0.051646 -1.410669 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6033418 1.4171975 1.2670101 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 317.4194188973 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= 7.52D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/152965/Gau-12182.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001853 0.000216 -0.003414 Ang= -0.45 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17180919. 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) = -2728.62625477 A.U. after 11 cycles NFock= 11 Conv=0.73D-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 0.000003709 -0.000003365 -0.000019410 2 6 0.000004611 -0.000024063 0.000015230 3 35 -0.000003780 0.000015183 0.000016871 4 1 -0.000015062 -0.000012694 -0.000005075 5 6 0.000004755 0.000002703 -0.000010055 6 1 0.000012594 0.000003922 0.000006001 7 1 0.000006594 -0.000005174 -0.000008548 8 1 -0.000001122 0.000005534 -0.000007113 9 6 -0.000014759 0.000049370 0.000043735 10 1 0.000013324 -0.000011884 -0.000009219 11 1 -0.000009707 -0.000025103 -0.000014684 12 1 0.000001119 0.000004729 -0.000006027 13 1 -0.000002275 0.000000844 -0.000001707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049370 RMS 0.000014957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038916 RMS 0.000010652 Search for a local minimum. Step number 10 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -7.43D-06 DEPred=-6.37D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 6.14D-02 DXNew= 4.9249D-01 1.8428D-01 Trust test= 1.17D+00 RLast= 6.14D-02 DXMaxT set to 2.93D-01 ITU= 1 -1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00211 0.00256 0.00466 0.02112 0.04144 Eigenvalues --- 0.04435 0.05261 0.05375 0.05693 0.06078 Eigenvalues --- 0.06185 0.10506 0.14368 0.15782 0.15862 Eigenvalues --- 0.16009 0.16058 0.16180 0.16420 0.16942 Eigenvalues --- 0.21083 0.23234 0.26262 0.28682 0.33870 Eigenvalues --- 0.33946 0.34122 0.34203 0.34350 0.34601 Eigenvalues --- 0.34738 0.36976 0.39714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.19905482D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36111 -0.28741 -0.21504 0.15448 -0.01314 Iteration 1 RMS(Cart)= 0.00233025 RMS(Int)= 0.00000895 Iteration 2 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000788 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71960 0.00002 0.00002 0.00010 0.00012 2.71972 R2 2.91812 0.00000 0.00056 -0.00003 0.00053 2.91864 R3 3.03837 -0.00002 -0.00061 -0.00010 -0.00071 3.03766 R4 2.06617 0.00000 -0.00001 -0.00003 -0.00004 2.06614 R5 3.40413 0.00001 -0.00005 -0.00003 -0.00008 3.40404 R6 2.06281 0.00000 0.00000 0.00001 0.00001 2.06282 R7 2.06547 0.00001 -0.00004 0.00002 -0.00002 2.06545 R8 2.06634 0.00001 0.00003 0.00001 0.00004 2.06637 R9 2.06859 0.00000 -0.00005 0.00001 -0.00004 2.06855 R10 2.06985 0.00001 0.00001 0.00000 0.00002 2.06987 R11 2.06212 0.00001 0.00003 0.00001 0.00004 2.06216 R12 2.06451 -0.00001 0.00001 -0.00002 -0.00001 2.06450 A1 1.98159 0.00001 -0.00074 0.00005 -0.00068 1.98091 A2 1.75006 -0.00001 0.00111 -0.00012 0.00099 1.75105 A3 1.95431 0.00000 -0.00017 0.00015 0.00003 1.95433 A4 1.92413 -0.00001 -0.00021 -0.00010 -0.00033 1.92380 A5 1.96623 -0.00001 -0.00039 -0.00008 -0.00045 1.96577 A6 1.87230 0.00001 0.00058 0.00010 0.00069 1.87299 A7 2.18071 0.00002 0.00030 -0.00003 0.00027 2.18098 A8 2.09880 -0.00001 -0.00018 -0.00001 -0.00019 2.09861 A9 2.00112 0.00000 -0.00006 0.00003 -0.00003 2.00108 A10 1.93240 -0.00001 0.00002 -0.00006 -0.00004 1.93236 A11 1.89253 0.00000 -0.00046 0.00007 -0.00039 1.89214 A12 1.95204 0.00001 0.00006 -0.00001 0.00005 1.95208 A13 1.89290 0.00001 0.00010 0.00007 0.00018 1.89308 A14 1.90292 0.00000 0.00015 -0.00002 0.00012 1.90304 A15 1.88967 0.00000 0.00013 -0.00005 0.00008 1.88975 A16 1.81186 0.00000 0.00036 -0.00004 0.00032 1.81218 A17 1.94927 0.00004 0.00020 0.00023 0.00044 1.94971 A18 1.95504 -0.00001 -0.00009 -0.00014 -0.00023 1.95482 A19 1.91391 -0.00002 -0.00033 -0.00015 -0.00048 1.91343 A20 1.90145 0.00000 0.00007 0.00002 0.00009 1.90154 A21 1.92827 -0.00001 -0.00020 0.00006 -0.00014 1.92814 D1 -2.53309 0.00002 0.00528 0.00005 0.00534 -2.52775 D2 0.68953 0.00001 0.00438 0.00022 0.00461 0.69414 D3 1.69848 0.00003 0.00524 0.00022 0.00545 1.70393 D4 -1.36208 0.00002 0.00433 0.00039 0.00472 -1.35737 D5 -0.28226 0.00001 0.00403 0.00011 0.00414 -0.27811 D6 2.94037 0.00000 0.00313 0.00029 0.00341 2.94378 D7 1.20348 0.00000 -0.00076 0.00022 -0.00054 1.20293 D8 -3.00504 0.00001 -0.00090 0.00032 -0.00059 -3.00562 D9 -0.92259 0.00001 -0.00100 0.00030 -0.00071 -0.92329 D10 -3.13212 -0.00001 0.00005 0.00003 0.00008 -3.13204 D11 -1.05745 0.00000 -0.00010 0.00013 0.00004 -1.05741 D12 1.02500 0.00000 -0.00020 0.00011 -0.00008 1.02492 D13 -1.04127 0.00000 0.00038 0.00003 0.00042 -1.04085 D14 1.03340 0.00000 0.00024 0.00014 0.00038 1.03378 D15 3.11585 0.00000 0.00014 0.00012 0.00026 3.11611 D16 3.11559 0.00000 0.00152 -0.00006 0.00146 3.11705 D17 -1.10685 0.00000 0.00144 -0.00014 0.00130 -1.10555 D18 1.06676 0.00000 0.00126 0.00001 0.00128 1.06804 D19 1.02189 0.00000 0.00186 -0.00001 0.00186 1.02375 D20 3.08264 -0.00001 0.00178 -0.00009 0.00170 3.08433 D21 -1.02694 0.00000 0.00161 0.00006 0.00167 -1.02526 D22 -1.12489 0.00001 0.00209 0.00009 0.00218 -1.12271 D23 0.93586 0.00000 0.00201 0.00001 0.00201 0.93787 D24 3.10947 0.00001 0.00184 0.00016 0.00199 3.11146 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.012758 0.001800 NO RMS Displacement 0.002330 0.001200 NO Predicted change in Energy=-1.656728D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007488 0.061616 -0.007040 2 6 0 -0.012543 0.006107 1.431095 3 35 0 1.433749 -0.311392 2.456898 4 1 0 -0.951917 0.087480 1.981130 5 6 0 -0.989004 1.103839 -0.586533 6 1 0 -0.651356 2.119051 -0.363017 7 1 0 -1.021722 0.980964 -1.672592 8 1 0 -2.002595 0.970435 -0.195311 9 6 0 -0.507481 -1.426043 -0.354617 10 1 0 -0.549613 -1.439101 -1.449056 11 1 0 0.198962 -2.181124 -0.005881 12 1 0 -1.506050 -1.625186 0.041272 13 1 0 1.003860 0.167190 -0.408852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439215 0.000000 3 Br 2.878765 1.801343 0.000000 4 H 2.201235 1.091597 2.465128 0.000000 5 C 1.544479 2.495860 4.139454 2.761748 0.000000 6 H 2.185023 2.844549 4.266924 3.116512 1.092987 7 H 2.155907 3.406122 4.975159 3.762030 1.093478 8 H 2.200420 2.745074 4.526119 2.573019 1.094631 9 C 1.607461 2.341962 3.593806 2.818508 2.585721 10 H 2.150689 3.266855 4.523487 3.776039 2.720947 11 H 2.252222 2.625569 3.329546 3.227893 3.541102 12 H 2.256839 2.612143 4.025385 2.646382 2.847640 13 H 1.093354 2.108181 2.937068 3.089244 2.209160 6 7 8 9 10 6 H 0.000000 7 H 1.774092 0.000000 8 H 1.781373 1.773298 0.000000 9 C 3.548023 2.791985 2.829108 0.000000 10 H 3.721596 2.475796 3.080405 1.095328 0.000000 11 H 4.397965 3.777141 3.849033 1.091249 1.787098 12 H 3.861770 3.156568 2.653258 1.092486 1.780583 13 H 2.559610 2.522349 3.119226 2.196698 2.464847 11 12 13 11 H 0.000000 12 H 1.793977 0.000000 13 H 2.514920 3.116869 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 1.389100 -0.065990 -0.348921 2 6 0 0.233252 -0.252208 0.488144 3 35 0 -1.473593 -0.038298 -0.046418 4 1 0 0.353523 -0.471722 1.550656 5 6 0 2.541635 -1.044711 -0.033988 6 1 0 2.271541 -2.064674 -0.319198 7 1 0 3.418522 -0.743664 -0.613760 8 1 0 2.810093 -1.029924 1.027110 9 6 0 1.804025 1.431723 0.061722 10 1 0 2.704820 1.625569 -0.530508 11 1 0 1.028764 2.152458 -0.203487 12 1 0 2.052930 1.511214 1.122501 13 1 0 1.127499 -0.051716 -1.410422 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5990846 1.4165993 1.2664769 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 317.3756217755 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= 7.52D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/152965/Gau-12182.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000474 -0.000046 0.000532 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=17180919. 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) = -2728.62625505 A.U. after 9 cycles NFock= 9 Conv=0.46D-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 -0.000020478 -0.000004041 -0.000029542 2 6 0.000013527 -0.000001294 0.000023731 3 35 -0.000017684 -0.000011471 -0.000004174 4 1 -0.000009539 0.000001690 -0.000004120 5 6 0.000020944 -0.000014143 -0.000008972 6 1 0.000007907 0.000005527 0.000001548 7 1 0.000004325 0.000001859 -0.000001623 8 1 -0.000004372 0.000004072 -0.000005519 9 6 0.000003413 0.000020712 0.000024597 10 1 0.000003880 -0.000006709 -0.000006133 11 1 -0.000002156 -0.000007295 0.000002814 12 1 -0.000002579 0.000004986 -0.000005979 13 1 0.000002813 0.000006107 0.000013373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029542 RMS 0.000011362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018968 RMS 0.000006562 Search for a local minimum. Step number 11 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -2.77D-07 DEPred=-1.66D-07 R= 1.67D+00 Trust test= 1.67D+00 RLast= 1.28D-02 DXMaxT set to 2.93D-01 ITU= 0 1 -1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00195 0.00261 0.00513 0.02162 0.04233 Eigenvalues --- 0.04413 0.05240 0.05372 0.05689 0.06060 Eigenvalues --- 0.06180 0.10424 0.13346 0.15789 0.15845 Eigenvalues --- 0.16004 0.16058 0.16218 0.16386 0.16938 Eigenvalues --- 0.21106 0.23219 0.26272 0.28920 0.33873 Eigenvalues --- 0.33941 0.34130 0.34205 0.34351 0.34601 Eigenvalues --- 0.34733 0.37026 0.39601 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.49739431D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03671 0.08332 -0.15614 -0.00794 0.04405 Iteration 1 RMS(Cart)= 0.00044656 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71972 0.00001 -0.00001 0.00002 0.00001 2.71973 R2 2.91864 -0.00001 -0.00011 -0.00003 -0.00015 2.91849 R3 3.03766 -0.00002 0.00008 -0.00001 0.00007 3.03774 R4 2.06614 0.00000 0.00001 0.00000 0.00000 2.06614 R5 3.40404 -0.00001 0.00001 -0.00002 -0.00001 3.40403 R6 2.06282 0.00000 0.00000 0.00000 0.00001 2.06283 R7 2.06545 0.00001 0.00001 0.00001 0.00002 2.06547 R8 2.06637 0.00000 0.00000 -0.00001 -0.00001 2.06637 R9 2.06855 0.00001 0.00000 0.00002 0.00002 2.06858 R10 2.06987 0.00001 0.00002 0.00001 0.00002 2.06989 R11 2.06216 0.00001 0.00001 0.00000 0.00001 2.06217 R12 2.06450 0.00000 0.00000 0.00000 0.00000 2.06450 A1 1.98091 0.00001 0.00025 -0.00002 0.00023 1.98114 A2 1.75105 -0.00002 -0.00034 -0.00004 -0.00038 1.75067 A3 1.95433 0.00000 -0.00006 0.00001 -0.00004 1.95430 A4 1.92380 0.00001 0.00009 -0.00001 0.00008 1.92387 A5 1.96577 -0.00001 0.00007 -0.00002 0.00006 1.96583 A6 1.87299 0.00001 -0.00010 0.00009 -0.00001 1.87298 A7 2.18098 -0.00001 0.00000 -0.00005 -0.00004 2.18093 A8 2.09861 0.00000 -0.00002 0.00002 -0.00001 2.09861 A9 2.00108 0.00001 0.00000 0.00003 0.00003 2.00111 A10 1.93236 0.00000 -0.00003 0.00000 -0.00003 1.93234 A11 1.89214 0.00001 0.00009 -0.00001 0.00008 1.89223 A12 1.95208 0.00000 0.00003 -0.00001 0.00002 1.95210 A13 1.89308 0.00000 -0.00003 0.00002 -0.00001 1.89307 A14 1.90304 0.00000 -0.00003 -0.00001 -0.00004 1.90300 A15 1.88975 0.00000 -0.00003 0.00000 -0.00004 1.88972 A16 1.81218 0.00001 -0.00004 0.00000 -0.00004 1.81214 A17 1.94971 0.00000 0.00008 -0.00001 0.00007 1.94978 A18 1.95482 0.00000 0.00000 0.00002 0.00002 1.95484 A19 1.91343 -0.00001 -0.00003 -0.00001 -0.00004 1.91339 A20 1.90154 0.00000 -0.00001 -0.00003 -0.00004 1.90150 A21 1.92814 0.00000 0.00000 0.00002 0.00002 1.92815 D1 -2.52775 -0.00001 -0.00099 0.00001 -0.00098 -2.52873 D2 0.69414 0.00000 -0.00072 0.00001 -0.00071 0.69343 D3 1.70393 -0.00001 -0.00100 0.00005 -0.00095 1.70298 D4 -1.35737 0.00000 -0.00073 0.00005 -0.00068 -1.35805 D5 -0.27811 -0.00001 -0.00069 -0.00004 -0.00073 -0.27884 D6 2.94378 0.00000 -0.00042 -0.00004 -0.00046 2.94331 D7 1.20293 0.00000 0.00024 0.00010 0.00034 1.20327 D8 -3.00562 0.00000 0.00024 0.00013 0.00037 -3.00525 D9 -0.92329 0.00000 0.00028 0.00012 0.00039 -0.92290 D10 -3.13204 -0.00001 0.00001 0.00004 0.00006 -3.13199 D11 -1.05741 -0.00001 0.00002 0.00007 0.00008 -1.05733 D12 1.02492 -0.00001 0.00005 0.00005 0.00011 1.02503 D13 -1.04085 0.00000 0.00000 0.00013 0.00014 -1.04071 D14 1.03378 0.00000 0.00001 0.00016 0.00017 1.03395 D15 3.11611 0.00000 0.00004 0.00015 0.00019 3.11630 D16 3.11705 0.00001 0.00008 0.00029 0.00037 3.11742 D17 -1.10555 0.00001 0.00006 0.00027 0.00033 -1.10522 D18 1.06804 0.00001 0.00012 0.00031 0.00043 1.06847 D19 1.02375 0.00000 -0.00006 0.00033 0.00027 1.02402 D20 3.08433 0.00000 -0.00008 0.00032 0.00023 3.08457 D21 -1.02526 0.00000 -0.00003 0.00035 0.00033 -1.02493 D22 -1.12271 0.00000 -0.00015 0.00031 0.00016 -1.12255 D23 0.93787 0.00000 -0.00017 0.00030 0.00012 0.93800 D24 3.11146 0.00000 -0.00011 0.00033 0.00022 3.11168 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002535 0.001800 NO RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-2.661009D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007530 0.061898 -0.007098 2 6 0 -0.012543 0.006089 1.431031 3 35 0 1.433607 -0.312733 2.456614 4 1 0 -0.951857 0.087813 1.981124 5 6 0 -0.989133 1.103889 -0.586655 6 1 0 -0.651520 2.119166 -0.363331 7 1 0 -1.022022 0.980871 -1.672690 8 1 0 -2.002685 0.970519 -0.195287 9 6 0 -0.507306 -1.425942 -0.354392 10 1 0 -0.549206 -1.439253 -1.448850 11 1 0 0.199123 -2.180913 -0.005375 12 1 0 -1.505954 -1.625091 0.041290 13 1 0 1.003825 0.167524 -0.408884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439221 0.000000 3 Br 2.878733 1.801337 0.000000 4 H 2.201239 1.091600 2.465150 0.000000 5 C 1.544401 2.495987 4.139803 2.761755 0.000000 6 H 2.184943 2.844841 4.267784 3.116580 1.092998 7 H 2.155899 3.406220 4.975407 3.762025 1.093475 8 H 2.200375 2.745123 4.526303 2.572970 1.094644 9 C 1.607501 2.341632 3.592789 2.818459 2.585758 10 H 2.150701 3.266610 4.522526 3.776080 2.721118 11 H 2.252313 2.625080 3.327978 3.227700 3.541153 12 H 2.256889 2.611974 4.024561 2.646511 2.847587 13 H 1.093356 2.108163 2.937080 3.089204 2.209131 6 7 8 9 10 6 H 0.000000 7 H 1.774094 0.000000 8 H 1.781370 1.773282 0.000000 9 C 3.548052 2.792058 2.829222 0.000000 10 H 3.721716 2.476016 3.080751 1.095341 0.000000 11 H 4.398001 3.777302 3.849097 1.091255 1.787086 12 H 3.861766 3.156415 2.653281 1.092484 1.780567 13 H 2.559521 2.522458 3.119219 2.196730 2.464785 11 12 13 11 H 0.000000 12 H 1.793990 0.000000 13 H 2.515059 3.116908 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 1.389163 -0.066128 -0.348969 2 6 0 0.233328 -0.252764 0.488030 3 35 0 -1.473492 -0.038394 -0.046414 4 1 0 0.353626 -0.472673 1.550461 5 6 0 2.542294 -1.044019 -0.034021 6 1 0 2.272949 -2.064134 -0.319438 7 1 0 3.419109 -0.742308 -0.613550 8 1 0 2.810561 -1.029252 1.027139 9 6 0 1.802881 1.431909 0.061859 10 1 0 2.703447 1.626571 -0.530475 11 1 0 1.027034 2.152095 -0.203153 12 1 0 2.051906 1.511463 1.122603 13 1 0 1.127582 -0.051943 -1.410478 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6002602 1.4167283 1.2666052 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 317.3866951746 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= 7.52D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/152965/Gau-12182.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000065 0.000005 -0.000117 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17180919. 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) = -2728.62625506 A.U. after 7 cycles NFock= 7 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 -0.000005425 -0.000002682 -0.000007032 2 6 -0.000002254 -0.000001285 0.000010530 3 35 -0.000010237 -0.000005877 0.000004008 4 1 -0.000006660 0.000002125 -0.000002616 5 6 0.000008450 -0.000002880 -0.000005879 6 1 0.000006361 0.000000521 -0.000001016 7 1 0.000006397 0.000002241 -0.000002621 8 1 0.000001956 0.000004012 -0.000006312 9 6 0.000002053 0.000003473 0.000006154 10 1 0.000003928 -0.000000886 -0.000001566 11 1 -0.000003878 -0.000003254 0.000001601 12 1 -0.000002307 0.000006331 -0.000002223 13 1 0.000001617 -0.000001839 0.000006972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010530 RMS 0.000004775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007384 RMS 0.000002350 Search for a local minimum. Step number 12 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.41D-08 DEPred=-2.66D-08 R= 5.32D-01 Trust test= 5.32D-01 RLast= 2.26D-03 DXMaxT set to 2.93D-01 ITU= 0 0 1 -1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00189 0.00260 0.00515 0.02185 0.03990 Eigenvalues --- 0.04389 0.05217 0.05375 0.05690 0.06094 Eigenvalues --- 0.06179 0.09988 0.11860 0.15805 0.15865 Eigenvalues --- 0.15956 0.16052 0.16132 0.16481 0.16935 Eigenvalues --- 0.21156 0.22840 0.25955 0.28741 0.33842 Eigenvalues --- 0.33942 0.34056 0.34203 0.34350 0.34603 Eigenvalues --- 0.34731 0.37163 0.39018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.05890533D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.05752 0.02427 -0.08135 -0.01952 0.01908 Iteration 1 RMS(Cart)= 0.00022376 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71973 0.00001 0.00000 0.00000 0.00001 2.71974 R2 2.91849 0.00000 -0.00006 0.00000 -0.00006 2.91844 R3 3.03774 -0.00001 0.00005 -0.00001 0.00004 3.03777 R4 2.06614 0.00000 0.00000 0.00000 0.00000 2.06614 R5 3.40403 0.00000 0.00000 0.00000 0.00001 3.40404 R6 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 R7 2.06547 0.00000 0.00001 0.00000 0.00000 2.06547 R8 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R9 2.06858 0.00000 0.00001 0.00000 0.00001 2.06858 R10 2.06989 0.00000 0.00001 0.00000 0.00001 2.06990 R11 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R12 2.06450 0.00000 0.00000 0.00000 0.00000 2.06449 A1 1.98114 0.00000 0.00012 0.00000 0.00012 1.98126 A2 1.75067 -0.00001 -0.00017 0.00000 -0.00017 1.75050 A3 1.95430 0.00000 0.00000 0.00000 0.00000 1.95429 A4 1.92387 0.00000 0.00003 0.00000 0.00003 1.92390 A5 1.96583 0.00000 0.00003 0.00000 0.00003 1.96586 A6 1.87298 0.00000 -0.00004 0.00001 -0.00003 1.87295 A7 2.18093 0.00000 -0.00001 -0.00001 -0.00003 2.18091 A8 2.09861 0.00000 0.00000 0.00001 0.00000 2.09861 A9 2.00111 0.00000 0.00001 0.00001 0.00001 2.00113 A10 1.93234 0.00000 -0.00002 0.00000 -0.00002 1.93232 A11 1.89223 0.00000 0.00006 0.00001 0.00006 1.89229 A12 1.95210 0.00000 0.00001 0.00000 0.00001 1.95211 A13 1.89307 0.00000 -0.00001 0.00000 -0.00001 1.89306 A14 1.90300 0.00000 -0.00002 0.00000 -0.00002 1.90298 A15 1.88972 0.00000 -0.00002 0.00000 -0.00002 1.88970 A16 1.81214 0.00000 -0.00003 -0.00001 -0.00004 1.81211 A17 1.94978 0.00000 0.00003 0.00000 0.00004 1.94982 A18 1.95484 -0.00001 -0.00001 -0.00002 -0.00002 1.95482 A19 1.91339 0.00000 -0.00001 0.00001 0.00000 1.91338 A20 1.90150 0.00000 -0.00001 0.00001 0.00000 1.90150 A21 1.92815 0.00000 0.00001 0.00001 0.00002 1.92817 D1 -2.52873 0.00000 -0.00053 0.00001 -0.00052 -2.52925 D2 0.69343 0.00000 -0.00039 -0.00001 -0.00040 0.69303 D3 1.70298 0.00000 -0.00052 0.00001 -0.00051 1.70247 D4 -1.35805 0.00000 -0.00038 -0.00001 -0.00039 -1.35844 D5 -0.27884 0.00000 -0.00038 0.00001 -0.00037 -0.27922 D6 2.94331 0.00000 -0.00024 -0.00002 -0.00026 2.94306 D7 1.20327 0.00000 0.00014 0.00001 0.00015 1.20342 D8 -3.00525 0.00000 0.00015 0.00001 0.00016 -3.00509 D9 -0.92290 0.00000 0.00017 0.00002 0.00018 -0.92272 D10 -3.13199 0.00000 0.00001 0.00001 0.00002 -3.13197 D11 -1.05733 0.00000 0.00003 0.00001 0.00004 -1.05729 D12 1.02503 0.00000 0.00004 0.00001 0.00006 1.02508 D13 -1.04071 0.00000 0.00000 0.00002 0.00002 -1.04069 D14 1.03395 0.00000 0.00002 0.00002 0.00004 1.03398 D15 3.11630 0.00000 0.00003 0.00002 0.00005 3.11635 D16 3.11742 0.00000 -0.00001 0.00002 0.00000 3.11743 D17 -1.10522 0.00000 -0.00002 0.00002 0.00000 -1.10522 D18 1.06847 0.00000 0.00002 0.00002 0.00004 1.06850 D19 1.02402 0.00000 -0.00007 0.00002 -0.00005 1.02397 D20 3.08457 0.00000 -0.00008 0.00002 -0.00006 3.08451 D21 -1.02493 0.00000 -0.00004 0.00002 -0.00002 -1.02495 D22 -1.12255 0.00000 -0.00010 0.00001 -0.00009 -1.12264 D23 0.93800 0.00000 -0.00011 0.00001 -0.00010 0.93790 D24 3.11168 0.00000 -0.00007 0.00001 -0.00006 3.11162 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001322 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-3.390694D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4392 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5444 -DE/DX = 0.0 ! ! R3 R(1,9) 1.6075 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8013 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0916 -DE/DX = 0.0 ! ! R7 R(5,6) 1.093 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0935 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0946 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0953 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0913 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0925 -DE/DX = 0.0 ! ! A1 A(2,1,5) 113.5112 -DE/DX = 0.0 ! ! A2 A(2,1,9) 100.3062 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.9729 -DE/DX = 0.0 ! ! A4 A(5,1,9) 110.2298 -DE/DX = 0.0 ! ! A5 A(5,1,13) 112.6337 -DE/DX = 0.0 ! ! A6 A(9,1,13) 107.314 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.9583 -DE/DX = 0.0 ! ! A8 A(1,2,4) 120.2414 -DE/DX = 0.0 ! ! A9 A(3,2,4) 114.6554 -DE/DX = 0.0 ! ! A10 A(1,5,6) 110.7146 -DE/DX = 0.0 ! ! A11 A(1,5,7) 108.4165 -DE/DX = 0.0 ! ! A12 A(1,5,8) 111.8472 -DE/DX = 0.0 ! ! A13 A(6,5,7) 108.465 -DE/DX = 0.0 ! ! A14 A(6,5,8) 109.0339 -DE/DX = 0.0 ! ! A15 A(7,5,8) 108.2728 -DE/DX = 0.0 ! ! A16 A(1,9,10) 103.8282 -DE/DX = 0.0 ! ! A17 A(1,9,11) 111.7141 -DE/DX = 0.0 ! ! A18 A(1,9,12) 112.0039 -DE/DX = 0.0 ! ! A19 A(10,9,11) 109.629 -DE/DX = 0.0 ! ! A20 A(10,9,12) 108.9481 -DE/DX = 0.0 ! ! A21 A(11,9,12) 110.475 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -144.8854 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 39.7308 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 97.5735 -DE/DX = 0.0 ! ! D4 D(9,1,2,4) -77.8103 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) -15.9766 -DE/DX = 0.0 ! ! D6 D(13,1,2,4) 168.6395 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) 68.9424 -DE/DX = 0.0 ! ! D8 D(2,1,5,7) -172.1883 -DE/DX = 0.0 ! ! D9 D(2,1,5,8) -52.8783 -DE/DX = 0.0 ! ! D10 D(9,1,5,6) -179.4496 -DE/DX = 0.0 ! ! D11 D(9,1,5,7) -60.5804 -DE/DX = 0.0 ! ! D12 D(9,1,5,8) 58.7297 -DE/DX = 0.0 ! ! D13 D(13,1,5,6) -59.6286 -DE/DX = 0.0 ! ! D14 D(13,1,5,7) 59.2407 -DE/DX = 0.0 ! ! D15 D(13,1,5,8) 178.5508 -DE/DX = 0.0 ! ! D16 D(2,1,9,10) 178.6152 -DE/DX = 0.0 ! ! D17 D(2,1,9,11) -63.3244 -DE/DX = 0.0 ! ! D18 D(2,1,9,12) 61.2186 -DE/DX = 0.0 ! ! D19 D(5,1,9,10) 58.6721 -DE/DX = 0.0 ! ! D20 D(5,1,9,11) 176.7326 -DE/DX = 0.0 ! ! D21 D(5,1,9,12) -58.7244 -DE/DX = 0.0 ! ! D22 D(13,1,9,10) -64.3173 -DE/DX = 0.0 ! ! D23 D(13,1,9,11) 53.7432 -DE/DX = 0.0 ! ! D24 D(13,1,9,12) 178.2862 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007530 0.061898 -0.007098 2 6 0 -0.012543 0.006089 1.431031 3 35 0 1.433607 -0.312733 2.456614 4 1 0 -0.951857 0.087813 1.981124 5 6 0 -0.989133 1.103889 -0.586655 6 1 0 -0.651520 2.119166 -0.363331 7 1 0 -1.022022 0.980871 -1.672690 8 1 0 -2.002685 0.970519 -0.195287 9 6 0 -0.507306 -1.425942 -0.354392 10 1 0 -0.549206 -1.439253 -1.448850 11 1 0 0.199123 -2.180913 -0.005375 12 1 0 -1.505954 -1.625091 0.041290 13 1 0 1.003825 0.167524 -0.408884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439221 0.000000 3 Br 2.878733 1.801337 0.000000 4 H 2.201239 1.091600 2.465150 0.000000 5 C 1.544401 2.495987 4.139803 2.761755 0.000000 6 H 2.184943 2.844841 4.267784 3.116580 1.092998 7 H 2.155899 3.406220 4.975407 3.762025 1.093475 8 H 2.200375 2.745123 4.526303 2.572970 1.094644 9 C 1.607501 2.341632 3.592789 2.818459 2.585758 10 H 2.150701 3.266610 4.522526 3.776080 2.721118 11 H 2.252313 2.625080 3.327978 3.227700 3.541153 12 H 2.256889 2.611974 4.024561 2.646511 2.847587 13 H 1.093356 2.108163 2.937080 3.089204 2.209131 6 7 8 9 10 6 H 0.000000 7 H 1.774094 0.000000 8 H 1.781370 1.773282 0.000000 9 C 3.548052 2.792058 2.829222 0.000000 10 H 3.721716 2.476016 3.080751 1.095341 0.000000 11 H 4.398001 3.777302 3.849097 1.091255 1.787086 12 H 3.861766 3.156415 2.653281 1.092484 1.780567 13 H 2.559521 2.522458 3.119219 2.196730 2.464785 11 12 13 11 H 0.000000 12 H 1.793990 0.000000 13 H 2.515059 3.116908 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 1.389163 -0.066128 -0.348969 2 6 0 0.233328 -0.252764 0.488030 3 35 0 -1.473492 -0.038394 -0.046414 4 1 0 0.353626 -0.472673 1.550461 5 6 0 2.542294 -1.044019 -0.034021 6 1 0 2.272949 -2.064134 -0.319438 7 1 0 3.419109 -0.742308 -0.613550 8 1 0 2.810561 -1.029252 1.027139 9 6 0 1.802881 1.431909 0.061859 10 1 0 2.703447 1.626571 -0.530475 11 1 0 1.027034 2.152095 -0.203153 12 1 0 2.051906 1.511463 1.122603 13 1 0 1.127582 -0.051943 -1.410478 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6002602 1.4167283 1.2666052 ********************************************************************** 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 -- -483.16716 -62.12906 -56.64998 -56.64718 -56.64534 Alpha occ. eigenvalues -- -10.53673 -10.42443 -10.39111 -10.36492 -8.84130 Alpha occ. eigenvalues -- -6.79445 -6.78602 -6.77933 -2.91124 -2.90947 Alpha occ. eigenvalues -- -2.90422 -2.89744 -2.89676 -1.09221 -1.00720 Alpha occ. eigenvalues -- -0.87911 -0.87100 -0.79099 -0.69042 -0.67084 Alpha occ. eigenvalues -- -0.62462 -0.61623 -0.58325 -0.56073 -0.55622 Alpha occ. eigenvalues -- -0.54794 -0.53127 -0.50973 Alpha virt. eigenvalues -- -0.33774 -0.19202 -0.08776 -0.07342 -0.03837 Alpha virt. eigenvalues -- -0.03290 -0.01465 -0.00437 0.00040 0.02755 Alpha virt. eigenvalues -- 0.03067 0.04404 0.05917 0.07867 0.20984 Alpha virt. eigenvalues -- 0.23015 0.23496 0.24763 0.25522 0.28871 Alpha virt. eigenvalues -- 0.29749 0.31010 0.32099 0.34960 0.38662 Alpha virt. eigenvalues -- 0.42426 0.46665 0.50766 0.52605 0.55073 Alpha virt. eigenvalues -- 0.60740 0.62809 0.63492 0.67236 0.68562 Alpha virt. eigenvalues -- 0.70623 0.71930 0.74234 0.74653 0.74942 Alpha virt. eigenvalues -- 0.78764 0.81409 0.91752 1.06295 1.14501 Alpha virt. eigenvalues -- 1.24379 1.32821 1.38264 1.41383 1.49931 Alpha virt. eigenvalues -- 1.53144 1.58982 1.65435 1.70408 1.73325 Alpha virt. eigenvalues -- 1.81251 1.83152 1.93116 1.98339 2.03245 Alpha virt. eigenvalues -- 2.06343 2.06758 2.21125 2.26509 2.31462 Alpha virt. eigenvalues -- 2.47414 2.49635 3.89335 3.98533 4.09468 Alpha virt. eigenvalues -- 4.31763 8.35447 72.64145 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097138 0.352437 -0.056564 -0.038712 0.333321 -0.028025 2 C 0.352437 5.034929 0.377134 0.347390 -0.040030 -0.004617 3 Br -0.056564 0.377134 34.436081 -0.042529 0.003394 0.000178 4 H -0.038712 0.347390 -0.042529 0.438747 -0.001627 0.000035 5 C 0.333321 -0.040030 0.003394 -0.001627 5.114192 0.376944 6 H -0.028025 -0.004617 0.000178 0.000035 0.376944 0.487662 7 H -0.025926 0.004224 -0.000138 -0.000035 0.376610 -0.021742 8 H -0.034510 -0.005118 0.000060 0.003698 0.377372 -0.024106 9 C 0.292345 -0.034888 -0.004602 -0.001555 -0.043509 0.003473 10 H -0.024319 0.003891 -0.000059 -0.000076 -0.004299 0.000070 11 H -0.028477 -0.005036 0.003709 0.000059 0.003603 -0.000120 12 H -0.031126 -0.005246 0.000222 0.002209 -0.002391 -0.000022 13 H 0.384949 -0.048473 0.000167 0.003766 -0.029606 -0.001745 7 8 9 10 11 12 1 C -0.025926 -0.034510 0.292345 -0.024319 -0.028477 -0.031126 2 C 0.004224 -0.005118 -0.034888 0.003891 -0.005036 -0.005246 3 Br -0.000138 0.000060 -0.004602 -0.000059 0.003709 0.000222 4 H -0.000035 0.003698 -0.001555 -0.000076 0.000059 0.002209 5 C 0.376610 0.377372 -0.043509 -0.004299 0.003603 -0.002391 6 H -0.021742 -0.024106 0.003473 0.000070 -0.000120 -0.000022 7 H 0.474315 -0.022662 -0.005001 0.004525 0.000044 -0.000198 8 H -0.022662 0.507785 -0.002926 -0.000442 -0.000001 0.003212 9 C -0.005001 -0.002926 5.185533 0.370473 0.370725 0.373770 10 H 0.004525 -0.000442 0.370473 0.448085 -0.019273 -0.020657 11 H 0.000044 -0.000001 0.370725 -0.019273 0.485612 -0.024304 12 H -0.000198 0.003212 0.373770 -0.020657 -0.024304 0.486200 13 H -0.002450 0.003544 -0.027277 -0.003730 -0.002140 0.003391 13 1 C 0.384949 2 C -0.048473 3 Br 0.000167 4 H 0.003766 5 C -0.029606 6 H -0.001745 7 H -0.002450 8 H 0.003544 9 C -0.027277 10 H -0.003730 11 H -0.002140 12 H 0.003391 13 H 0.482424 Mulliken charges: 1 1 C -0.192530 2 C 0.023404 3 Br 0.282948 4 H 0.288631 5 C -0.463974 6 H 0.212017 7 H 0.218435 8 H 0.194096 9 C -0.476559 10 H 0.245811 11 H 0.215601 12 H 0.214940 13 H 0.237181 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044650 2 C 0.312035 3 Br 0.282948 5 C 0.160575 9 C 0.199792 Electronic spatial extent (au): = 895.1712 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5715 Y= 0.1223 Z= 0.7105 Tot= 2.6706 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4553 YY= -37.3136 ZZ= -38.2526 XY= 0.5829 XZ= 0.2886 YZ= -0.5757 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2185 YY= -3.6398 ZZ= -4.5788 XY= 0.5829 XZ= 0.2886 YZ= -0.5757 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.7131 YYY= 1.0089 ZZZ= 2.1337 XYY= -7.8316 XXY= 1.1968 XXZ= -5.8573 XZZ= -10.5641 YZZ= -1.0499 YYZ= -0.9146 XYZ= -0.3688 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -646.0794 YYYY= -186.2929 ZZZZ= -71.7745 XXXY= 3.0963 XXXZ= -3.6275 YYYX= 3.8857 YYYZ= 0.0948 ZZZX= 5.0953 ZZZY= -1.5553 XXYY= -141.7876 XXZZ= -132.4754 YYZZ= -46.0906 XXYZ= -1.1163 YYXZ= -0.2600 ZZXY= 1.6214 N-N= 3.173866951746D+02 E-N=-7.115450286556D+03 KE= 2.711384518297D+03 B after Tr= 0.011757 0.106464 0.016264 Rot= 0.999347 0.026711 -0.002723 -0.024177 Ang= 4.14 deg. Final structure in terms of initial Z-matrix: C C,1,B1 Br,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 C,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,5,B6,1,A5,2,D4,0 H,5,B7,1,A6,2,D5,0 C,1,B8,2,A7,3,D6,0 H,9,B9,1,A8,2,D7,0 H,9,B10,1,A9,2,D8,0 H,9,B11,1,A10,2,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.43922083 B2=1.80133748 B3=1.0916002 B4=1.54440076 B5=1.09299803 B6=1.09347498 B7=1.09464401 B8=1.6075006 B9=1.09534064 B10=1.09125478 B11=1.09248372 B12=1.09335604 A1=124.95831444 A2=120.24138125 A3=113.51116305 A4=110.71464252 A5=108.41654982 A6=111.84718497 A7=100.30618155 A8=103.82824543 A9=111.7141318 A10=112.00394373 A11=111.97293774 D1=-175.3838777 D2=-144.88536499 D3=68.94238466 D4=-172.18834955 D5=-52.8782677 D6=97.57354723 D7=178.6151586 D8=-63.32438705 D9=61.2186492 D10=-15.97659717 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C4H8Br1(1+)\BESSELMAN\06-Sep -2017\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H8Br(+1) isom er C\\1,1\C,0.0069036568,0.1573541276,-0.001900875\C,0.0018910142,0.10 15449755,1.4362287464\Br,1.4480410687,-0.2172777643,2.4618109248\H,-0. 9374228642,0.1832682042,1.9863212289\C,-0.9746988295,1.1993445604,-0.5 814577826\H,-0.637085855,2.214622083,-0.3581335051\H,-1.0075879827,1.0 763263386,-1.6674929306\H,-1.9882514201,1.0659747008,-0.190089492\C,-0 .4928726144,-1.3304862207,-0.349194645\H,-0.5347717352,-1.3437971968,- 1.4436526816\H,0.2135564878,-2.0854577046,-0.0001774936\H,-1.491519839 4,-1.5296352137,0.0464871375\H,1.0182585957,0.2629797311,-0.4036867139 \\Version=EM64L-G09RevD.01\State=1-A\HF=-2728.6262551\RMSD=6.368e-09\R MSF=4.775e-06\Dipole=-0.8183363,0.0216983,-0.6586733\Quadrupole=0.1027 095,-2.8337459,2.7310364,-0.7161163,4.5021084,-0.094944\PG=C01 [X(C4H8 Br1)]\\@ SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 0 hours 8 minutes 59.1 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Sep 6 04:51:30 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-13362/152965/Gau-12182.chk" ------------------- C4H8Br(+1) isomer C ------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0075301466,0.06189846,-0.0070982704 C,0,-0.0125427891,0.0060893079,1.4310313509 Br,0,1.4336072654,-0.3127334319,2.4566135294 H,0,-0.9518566676,0.0878125366,1.9811238335 C,0,-0.9891326329,1.1038888928,-0.586655178 H,0,-0.6515196584,2.1191664154,-0.3633309005 H,0,-1.022021786,0.9808706711,-1.672690326 H,0,-2.0026852234,0.9705190332,-0.1952868874 C,0,-0.5073064177,-1.4259418882,-0.3543920405 H,0,-0.5492055385,-1.4392528643,-1.448850077 H,0,0.1991226844,-2.1809133722,-0.005374889 H,0,-1.5059536428,-1.6250908812,0.041289742 H,0,1.0038247924,0.1675240636,-0.4088841093 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4392 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5444 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.6075 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0934 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.8013 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0916 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.093 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.0935 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0946 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0953 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0913 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.0925 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 113.5112 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 100.3062 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 111.9729 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 110.2298 calculate D2E/DX2 analytically ! ! A5 A(5,1,13) 112.6337 calculate D2E/DX2 analytically ! ! A6 A(9,1,13) 107.314 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.9583 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 120.2414 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 114.6554 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 110.7146 calculate D2E/DX2 analytically ! ! A11 A(1,5,7) 108.4165 calculate D2E/DX2 analytically ! ! A12 A(1,5,8) 111.8472 calculate D2E/DX2 analytically ! ! A13 A(6,5,7) 108.465 calculate D2E/DX2 analytically ! ! A14 A(6,5,8) 109.0339 calculate D2E/DX2 analytically ! ! A15 A(7,5,8) 108.2728 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 103.8282 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 111.7141 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 112.0039 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 109.629 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 108.9481 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 110.475 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -144.8854 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 39.7308 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 97.5735 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,4) -77.8103 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) -15.9766 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,4) 168.6395 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) 68.9424 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,7) -172.1883 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,8) -52.8783 calculate D2E/DX2 analytically ! ! D10 D(9,1,5,6) -179.4496 calculate D2E/DX2 analytically ! ! D11 D(9,1,5,7) -60.5804 calculate D2E/DX2 analytically ! ! D12 D(9,1,5,8) 58.7297 calculate D2E/DX2 analytically ! ! D13 D(13,1,5,6) -59.6286 calculate D2E/DX2 analytically ! ! D14 D(13,1,5,7) 59.2407 calculate D2E/DX2 analytically ! ! D15 D(13,1,5,8) 178.5508 calculate D2E/DX2 analytically ! ! D16 D(2,1,9,10) 178.6152 calculate D2E/DX2 analytically ! ! D17 D(2,1,9,11) -63.3244 calculate D2E/DX2 analytically ! ! D18 D(2,1,9,12) 61.2186 calculate D2E/DX2 analytically ! ! D19 D(5,1,9,10) 58.6721 calculate D2E/DX2 analytically ! ! D20 D(5,1,9,11) 176.7326 calculate D2E/DX2 analytically ! ! D21 D(5,1,9,12) -58.7244 calculate D2E/DX2 analytically ! ! D22 D(13,1,9,10) -64.3173 calculate D2E/DX2 analytically ! ! D23 D(13,1,9,11) 53.7432 calculate D2E/DX2 analytically ! ! D24 D(13,1,9,12) 178.2862 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 -0.007530 0.061898 -0.007098 2 6 0 -0.012543 0.006089 1.431031 3 35 0 1.433607 -0.312733 2.456614 4 1 0 -0.951857 0.087813 1.981124 5 6 0 -0.989133 1.103889 -0.586655 6 1 0 -0.651520 2.119166 -0.363331 7 1 0 -1.022022 0.980871 -1.672690 8 1 0 -2.002685 0.970519 -0.195287 9 6 0 -0.507306 -1.425942 -0.354392 10 1 0 -0.549206 -1.439253 -1.448850 11 1 0 0.199123 -2.180913 -0.005375 12 1 0 -1.505954 -1.625091 0.041290 13 1 0 1.003825 0.167524 -0.408884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439221 0.000000 3 Br 2.878733 1.801337 0.000000 4 H 2.201239 1.091600 2.465150 0.000000 5 C 1.544401 2.495987 4.139803 2.761755 0.000000 6 H 2.184943 2.844841 4.267784 3.116580 1.092998 7 H 2.155899 3.406220 4.975407 3.762025 1.093475 8 H 2.200375 2.745123 4.526303 2.572970 1.094644 9 C 1.607501 2.341632 3.592789 2.818459 2.585758 10 H 2.150701 3.266610 4.522526 3.776080 2.721118 11 H 2.252313 2.625080 3.327978 3.227700 3.541153 12 H 2.256889 2.611974 4.024561 2.646511 2.847587 13 H 1.093356 2.108163 2.937080 3.089204 2.209131 6 7 8 9 10 6 H 0.000000 7 H 1.774094 0.000000 8 H 1.781370 1.773282 0.000000 9 C 3.548052 2.792058 2.829222 0.000000 10 H 3.721716 2.476016 3.080751 1.095341 0.000000 11 H 4.398001 3.777302 3.849097 1.091255 1.787086 12 H 3.861766 3.156415 2.653281 1.092484 1.780567 13 H 2.559521 2.522458 3.119219 2.196730 2.464785 11 12 13 11 H 0.000000 12 H 1.793990 0.000000 13 H 2.515059 3.116908 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 1.389163 -0.066128 -0.348969 2 6 0 0.233328 -0.252764 0.488030 3 35 0 -1.473492 -0.038394 -0.046414 4 1 0 0.353626 -0.472673 1.550461 5 6 0 2.542294 -1.044019 -0.034021 6 1 0 2.272949 -2.064134 -0.319438 7 1 0 3.419109 -0.742308 -0.613550 8 1 0 2.810561 -1.029252 1.027139 9 6 0 1.802881 1.431909 0.061859 10 1 0 2.703447 1.626571 -0.530475 11 1 0 1.027034 2.152095 -0.203153 12 1 0 2.051906 1.511463 1.122603 13 1 0 1.127582 -0.051943 -1.410478 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6002602 1.4167283 1.2666052 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 317.3866951746 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= 7.52D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/152965/Gau-12182.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=17180919. 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) = -2728.62625506 A.U. after 1 cycles NFock= 1 Conv=0.29D-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 0.19687379D+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=17159374. 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= 1.17D+02 7.35D+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= 1.42D+01 9.50D-01. 39 vectors produced by pass 2 Test12= 5.74D-15 2.38D-09 XBig12= 2.40D-01 8.55D-02. 39 vectors produced by pass 3 Test12= 5.74D-15 2.38D-09 XBig12= 6.72D-04 3.79D-03. 39 vectors produced by pass 4 Test12= 5.74D-15 2.38D-09 XBig12= 7.19D-07 1.13D-04. 15 vectors produced by pass 5 Test12= 5.74D-15 2.38D-09 XBig12= 4.65D-10 2.91D-06. 3 vectors produced by pass 6 Test12= 5.74D-15 2.38D-09 XBig12= 2.62D-13 8.59D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 213 with 42 vectors. Isotropic polarizability for W= 0.000000 60.90 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 -- -483.16716 -62.12906 -56.64998 -56.64718 -56.64534 Alpha occ. eigenvalues -- -10.53673 -10.42443 -10.39111 -10.36491 -8.84130 Alpha occ. eigenvalues -- -6.79445 -6.78602 -6.77933 -2.91124 -2.90947 Alpha occ. eigenvalues -- -2.90422 -2.89744 -2.89676 -1.09221 -1.00720 Alpha occ. eigenvalues -- -0.87911 -0.87100 -0.79099 -0.69042 -0.67084 Alpha occ. eigenvalues -- -0.62462 -0.61623 -0.58325 -0.56073 -0.55622 Alpha occ. eigenvalues -- -0.54794 -0.53127 -0.50973 Alpha virt. eigenvalues -- -0.33774 -0.19202 -0.08776 -0.07342 -0.03837 Alpha virt. eigenvalues -- -0.03290 -0.01465 -0.00437 0.00040 0.02755 Alpha virt. eigenvalues -- 0.03067 0.04404 0.05917 0.07867 0.20984 Alpha virt. eigenvalues -- 0.23015 0.23496 0.24763 0.25522 0.28871 Alpha virt. eigenvalues -- 0.29749 0.31010 0.32099 0.34960 0.38662 Alpha virt. eigenvalues -- 0.42426 0.46665 0.50766 0.52605 0.55073 Alpha virt. eigenvalues -- 0.60740 0.62809 0.63492 0.67236 0.68562 Alpha virt. eigenvalues -- 0.70623 0.71930 0.74234 0.74653 0.74942 Alpha virt. eigenvalues -- 0.78764 0.81409 0.91752 1.06295 1.14501 Alpha virt. eigenvalues -- 1.24379 1.32821 1.38264 1.41383 1.49931 Alpha virt. eigenvalues -- 1.53144 1.58982 1.65435 1.70408 1.73325 Alpha virt. eigenvalues -- 1.81251 1.83152 1.93116 1.98339 2.03245 Alpha virt. eigenvalues -- 2.06343 2.06758 2.21125 2.26509 2.31462 Alpha virt. eigenvalues -- 2.47414 2.49635 3.89335 3.98533 4.09468 Alpha virt. eigenvalues -- 4.31763 8.35447 72.64145 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097138 0.352437 -0.056564 -0.038712 0.333321 -0.028025 2 C 0.352437 5.034929 0.377134 0.347390 -0.040030 -0.004617 3 Br -0.056564 0.377134 34.436081 -0.042529 0.003394 0.000178 4 H -0.038712 0.347390 -0.042529 0.438747 -0.001627 0.000035 5 C 0.333321 -0.040030 0.003394 -0.001627 5.114192 0.376944 6 H -0.028025 -0.004617 0.000178 0.000035 0.376944 0.487662 7 H -0.025926 0.004224 -0.000138 -0.000035 0.376610 -0.021742 8 H -0.034510 -0.005118 0.000060 0.003698 0.377372 -0.024106 9 C 0.292345 -0.034888 -0.004602 -0.001555 -0.043509 0.003473 10 H -0.024319 0.003891 -0.000059 -0.000076 -0.004299 0.000070 11 H -0.028477 -0.005036 0.003709 0.000059 0.003603 -0.000120 12 H -0.031126 -0.005246 0.000222 0.002209 -0.002391 -0.000022 13 H 0.384949 -0.048473 0.000167 0.003766 -0.029606 -0.001745 7 8 9 10 11 12 1 C -0.025926 -0.034510 0.292345 -0.024319 -0.028477 -0.031126 2 C 0.004224 -0.005118 -0.034888 0.003891 -0.005036 -0.005246 3 Br -0.000138 0.000060 -0.004602 -0.000059 0.003709 0.000222 4 H -0.000035 0.003698 -0.001555 -0.000076 0.000059 0.002209 5 C 0.376610 0.377372 -0.043509 -0.004299 0.003603 -0.002391 6 H -0.021742 -0.024106 0.003473 0.000070 -0.000120 -0.000022 7 H 0.474315 -0.022662 -0.005001 0.004525 0.000044 -0.000198 8 H -0.022662 0.507785 -0.002926 -0.000442 -0.000001 0.003212 9 C -0.005001 -0.002926 5.185533 0.370473 0.370725 0.373770 10 H 0.004525 -0.000442 0.370473 0.448085 -0.019273 -0.020657 11 H 0.000044 -0.000001 0.370725 -0.019273 0.485612 -0.024304 12 H -0.000198 0.003212 0.373770 -0.020657 -0.024304 0.486200 13 H -0.002450 0.003544 -0.027277 -0.003730 -0.002140 0.003391 13 1 C 0.384949 2 C -0.048473 3 Br 0.000167 4 H 0.003766 5 C -0.029606 6 H -0.001745 7 H -0.002450 8 H 0.003544 9 C -0.027277 10 H -0.003730 11 H -0.002140 12 H 0.003391 13 H 0.482424 Mulliken charges: 1 1 C -0.192530 2 C 0.023404 3 Br 0.282948 4 H 0.288631 5 C -0.463973 6 H 0.212017 7 H 0.218435 8 H 0.194096 9 C -0.476559 10 H 0.245811 11 H 0.215601 12 H 0.214940 13 H 0.237181 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044650 2 C 0.312035 3 Br 0.282948 5 C 0.160575 9 C 0.199792 APT charges: 1 1 C -0.334770 2 C 0.757366 3 Br 0.003868 4 H 0.094282 5 C 0.140525 6 H 0.016681 7 H 0.035359 8 H 0.032923 9 C 0.073186 10 H 0.065678 11 H 0.031666 12 H 0.043849 13 H 0.039387 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.295383 2 C 0.851648 3 Br 0.003868 5 C 0.225488 9 C 0.214379 Electronic spatial extent (au): = 895.1712 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5715 Y= 0.1223 Z= 0.7105 Tot= 2.6706 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4553 YY= -37.3136 ZZ= -38.2526 XY= 0.5829 XZ= 0.2886 YZ= -0.5757 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2185 YY= -3.6398 ZZ= -4.5788 XY= 0.5829 XZ= 0.2886 YZ= -0.5757 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.7131 YYY= 1.0089 ZZZ= 2.1337 XYY= -7.8316 XXY= 1.1968 XXZ= -5.8573 XZZ= -10.5641 YZZ= -1.0499 YYZ= -0.9146 XYZ= -0.3688 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -646.0795 YYYY= -186.2929 ZZZZ= -71.7745 XXXY= 3.0964 XXXZ= -3.6275 YYYX= 3.8857 YYYZ= 0.0948 ZZZX= 5.0953 ZZZY= -1.5553 XXYY= -141.7876 XXZZ= -132.4754 YYZZ= -46.0906 XXYZ= -1.1163 YYXZ= -0.2600 ZZXY= 1.6214 N-N= 3.173866951746D+02 E-N=-7.115450285681D+03 KE= 2.711384517629D+03 Exact polarizability: 87.336 2.416 49.858 1.086 -1.276 45.509 Approx polarizability: 139.514 5.319 72.208 5.448 -3.378 70.058 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 --- -10.0242 -4.7077 0.0101 0.0150 0.0176 12.1840 Low frequencies --- 75.0420 187.2182 214.5498 Diagonal vibrational polarizability: 23.9461878 5.7597040 2.5263173 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 -- 74.9596 187.1967 214.5280 Red. masses -- 3.3645 1.0398 1.1966 Frc consts -- 0.0111 0.0215 0.0324 IR Inten -- 0.9712 0.4652 0.7693 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.16 -0.02 -0.01 -0.03 0.01 0.04 0.02 -0.05 2 6 0.01 -0.21 -0.04 0.00 0.01 0.02 0.02 0.01 -0.08 3 35 0.02 0.06 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 4 1 0.00 -0.36 -0.07 -0.01 0.06 0.03 0.05 0.01 -0.08 5 6 0.15 0.05 0.03 0.02 0.01 0.02 -0.01 -0.01 0.04 6 1 0.33 0.00 0.04 0.14 0.05 -0.26 0.13 0.07 -0.38 7 1 0.13 0.18 0.07 0.11 0.20 0.25 0.19 0.20 0.45 8 1 0.11 0.11 0.04 -0.18 -0.21 0.07 -0.39 -0.35 0.14 9 6 -0.28 -0.05 -0.02 -0.01 -0.01 -0.02 0.02 0.01 -0.02 10 1 -0.22 0.03 0.09 -0.30 0.14 -0.41 0.19 -0.07 0.21 11 1 -0.36 -0.20 -0.18 -0.18 -0.04 0.40 0.12 0.03 -0.26 12 1 -0.44 0.05 0.00 0.45 -0.13 -0.12 -0.24 0.08 0.04 13 1 0.04 -0.18 -0.03 -0.02 -0.04 0.02 0.10 0.02 -0.07 4 5 6 A A A Frequencies -- 245.1439 297.8597 309.2997 Red. masses -- 2.9498 2.4905 2.3443 Frc consts -- 0.1044 0.1302 0.1321 IR Inten -- 1.7518 30.3261 2.8930 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.07 0.03 -0.12 -0.08 0.04 0.04 -0.15 2 6 -0.01 0.11 0.18 0.04 0.24 -0.01 0.06 0.05 -0.17 3 35 0.08 -0.01 -0.02 -0.03 0.00 0.00 0.03 -0.01 0.02 4 1 -0.01 0.31 0.22 0.08 0.76 0.09 0.15 0.06 -0.18 5 6 -0.14 -0.10 -0.10 0.14 0.00 -0.04 -0.13 -0.08 0.09 6 1 -0.21 0.00 -0.38 0.22 -0.04 0.01 -0.32 -0.10 0.33 7 1 -0.09 -0.01 0.02 0.08 0.08 -0.09 -0.03 -0.41 0.07 8 1 -0.18 -0.41 -0.08 0.17 0.08 -0.05 -0.20 0.13 0.11 9 6 -0.18 0.04 -0.01 -0.05 -0.12 0.10 -0.12 0.03 0.06 10 1 -0.10 0.02 0.11 0.00 -0.08 0.19 -0.23 0.29 -0.03 11 1 -0.19 -0.04 -0.22 -0.01 -0.07 0.10 -0.25 -0.01 0.30 12 1 -0.34 0.20 0.02 -0.13 -0.21 0.12 0.01 -0.14 0.04 13 1 -0.21 -0.04 0.10 0.07 -0.15 -0.08 0.15 0.07 -0.17 7 8 9 A A A Frequencies -- 413.6343 753.8249 794.4282 Red. masses -- 2.9108 4.3979 3.4360 Frc consts -- 0.2934 1.4724 1.2776 IR Inten -- 2.1036 109.1376 29.2497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.01 -0.12 0.19 0.27 0.15 0.09 0.08 -0.12 2 6 -0.05 -0.01 0.02 -0.05 0.06 -0.06 0.28 -0.07 0.28 3 35 0.06 0.00 0.00 0.00 0.00 0.01 -0.05 0.01 -0.03 4 1 0.05 0.02 0.01 -0.17 -0.10 -0.07 0.40 -0.19 0.26 5 6 -0.14 0.20 0.04 -0.03 0.09 0.01 0.00 0.02 -0.03 6 1 0.12 0.11 0.12 -0.29 0.21 -0.18 -0.13 0.01 0.14 7 1 -0.09 0.32 0.16 -0.09 0.02 -0.12 0.25 -0.26 0.21 8 1 -0.31 0.38 0.08 0.18 -0.19 -0.04 -0.32 0.16 0.05 9 6 0.03 -0.17 0.01 -0.09 -0.37 -0.11 -0.01 -0.06 -0.04 10 1 0.13 -0.31 0.12 -0.10 0.06 -0.01 0.06 0.20 0.14 11 1 0.22 0.05 0.08 -0.16 -0.44 -0.09 -0.07 -0.09 0.07 12 1 0.00 -0.38 0.04 -0.11 -0.17 -0.11 -0.10 -0.20 0.00 13 1 -0.27 -0.03 -0.10 0.29 0.10 0.11 -0.27 0.01 -0.03 10 11 12 A A A Frequencies -- 899.5174 924.7031 971.1503 Red. masses -- 2.0298 1.5090 1.4097 Frc consts -- 0.9677 0.7602 0.7834 IR Inten -- 122.0084 16.1303 6.9089 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.13 0.06 0.04 0.01 0.00 -0.05 0.10 -0.01 2 6 0.16 0.00 -0.04 -0.02 -0.19 -0.02 -0.02 -0.05 -0.01 3 35 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 1 0.26 0.02 -0.05 -0.03 0.83 0.20 0.02 0.25 0.05 5 6 -0.14 0.12 -0.01 -0.04 0.06 0.00 0.11 -0.03 -0.01 6 1 -0.17 0.15 -0.08 -0.20 0.12 -0.08 -0.13 0.00 0.10 7 1 -0.18 0.11 -0.09 -0.05 -0.04 -0.06 0.29 -0.31 0.11 8 1 -0.03 0.02 -0.04 0.03 -0.10 -0.01 -0.13 -0.02 0.05 9 6 -0.01 -0.01 0.08 0.03 0.03 -0.02 -0.09 -0.03 0.03 10 1 -0.15 -0.48 -0.28 0.07 0.16 0.09 -0.10 -0.58 -0.18 11 1 0.00 -0.12 -0.24 0.00 0.03 0.07 0.22 0.25 -0.11 12 1 0.22 0.44 -0.01 -0.05 -0.10 0.02 0.22 0.14 -0.05 13 1 0.26 0.12 0.03 0.12 -0.26 -0.02 -0.06 0.29 0.00 13 14 15 A A A Frequencies -- 974.9359 1044.8042 1136.3732 Red. masses -- 1.1757 1.6577 1.5795 Frc consts -- 0.6584 1.0662 1.2018 IR Inten -- 25.1390 36.1199 7.9318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.09 -0.12 0.02 0.14 0.01 0.07 2 6 0.05 0.03 0.00 -0.09 0.05 0.01 0.01 -0.01 0.00 3 35 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.09 -0.23 -0.06 -0.40 -0.18 0.00 -0.21 0.04 0.04 5 6 0.02 0.04 0.06 0.02 0.12 -0.10 -0.09 -0.06 -0.07 6 1 -0.27 0.18 -0.18 -0.39 0.16 0.12 0.40 -0.24 0.14 7 1 -0.08 -0.07 -0.15 0.37 -0.45 0.15 -0.06 0.26 0.13 8 1 0.25 -0.33 0.00 -0.40 0.07 0.01 -0.17 0.38 -0.06 9 6 -0.06 0.04 -0.04 0.02 0.02 0.00 -0.09 0.03 -0.04 10 1 0.07 -0.23 0.09 0.03 0.05 0.03 0.05 -0.20 0.08 11 1 0.21 0.40 0.17 0.00 0.01 0.02 0.23 0.42 0.11 12 1 0.03 -0.38 -0.03 -0.02 -0.05 0.01 0.09 -0.27 -0.06 13 1 0.05 -0.35 -0.02 -0.02 -0.16 0.05 0.09 -0.08 0.08 16 17 18 A A A Frequencies -- 1229.8842 1255.2938 1299.6698 Red. masses -- 2.0805 1.1936 1.2115 Frc consts -- 1.8542 1.1081 1.2057 IR Inten -- 34.2765 3.2023 29.5288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.19 0.01 0.08 -0.02 -0.04 0.03 0.08 2 6 0.15 0.00 -0.16 0.05 0.00 -0.04 -0.07 0.01 -0.01 3 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.08 0.17 -0.13 -0.27 -0.04 -0.03 0.78 -0.04 -0.11 5 6 0.03 0.00 -0.03 0.00 -0.02 0.00 0.01 -0.01 -0.07 6 1 -0.12 0.01 0.10 0.03 -0.02 -0.01 0.01 -0.06 0.14 7 1 0.08 -0.03 0.04 -0.01 0.05 0.01 0.14 -0.04 0.11 8 1 -0.19 0.04 0.03 -0.02 0.05 0.00 -0.15 0.10 -0.02 9 6 0.02 0.01 -0.06 0.00 -0.02 0.07 0.01 -0.01 0.00 10 1 0.08 0.02 0.04 -0.09 -0.05 -0.08 0.00 0.06 0.02 11 1 -0.14 -0.10 0.12 0.02 -0.07 -0.12 0.01 0.01 0.04 12 1 -0.23 -0.34 0.02 0.11 0.29 0.03 -0.01 0.07 0.00 13 1 -0.63 0.21 0.34 -0.43 -0.76 0.07 0.27 -0.43 0.00 19 20 21 A A A Frequencies -- 1391.6461 1422.6777 1459.5241 Red. masses -- 1.1671 1.2812 1.3551 Frc consts -- 1.3318 1.5279 1.7008 IR Inten -- 13.0436 13.4637 23.6856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 0.00 0.08 0.00 -0.02 0.10 -0.01 -0.03 2 6 0.03 0.00 0.02 -0.07 0.00 0.00 -0.09 0.00 0.02 3 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.21 -0.02 0.04 0.28 0.02 -0.03 0.30 -0.01 -0.02 5 6 -0.01 -0.01 -0.03 -0.09 0.06 0.01 0.05 -0.05 0.04 6 1 0.08 -0.06 0.07 0.40 -0.08 0.02 -0.31 0.15 -0.30 7 1 0.07 -0.03 0.07 0.18 -0.33 0.18 -0.22 0.24 -0.20 8 1 0.01 0.00 -0.03 0.43 -0.26 -0.10 -0.22 0.37 0.10 9 6 0.04 0.08 0.01 0.00 0.03 0.02 0.01 0.05 0.03 10 1 -0.02 -0.44 -0.22 -0.02 -0.12 -0.07 -0.06 -0.18 -0.15 11 1 -0.33 -0.38 -0.09 -0.06 -0.10 -0.12 -0.08 -0.13 -0.20 12 1 -0.20 -0.43 0.10 0.01 -0.16 0.02 -0.02 -0.30 0.05 13 1 0.37 -0.17 -0.10 -0.45 0.06 0.10 -0.32 0.04 0.07 22 23 24 A A A Frequencies -- 1483.1256 1502.7620 1515.1009 Red. masses -- 1.0495 1.0492 1.0426 Frc consts -- 1.3601 1.3960 1.4100 IR Inten -- 13.0473 1.9981 23.3058 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.02 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 0.00 5 6 0.01 0.00 0.01 -0.02 -0.03 0.02 0.01 0.04 0.03 6 1 0.08 0.01 -0.07 -0.05 0.10 -0.37 0.44 -0.05 -0.13 7 1 -0.05 -0.08 -0.12 0.14 -0.12 0.19 -0.20 -0.37 -0.50 8 1 -0.10 0.01 0.03 0.25 0.39 -0.06 -0.44 -0.12 0.13 9 6 -0.03 0.03 -0.04 0.03 -0.01 -0.03 0.02 -0.01 0.00 10 1 0.39 -0.27 0.50 0.02 -0.22 -0.09 -0.08 -0.05 -0.15 11 1 -0.36 -0.26 0.22 -0.07 0.08 0.50 0.04 0.08 0.15 12 1 0.43 0.16 -0.14 -0.38 0.30 0.05 -0.24 0.07 0.05 13 1 -0.04 -0.02 0.00 -0.01 -0.01 0.00 0.02 -0.03 0.01 25 26 27 A A A Frequencies -- 1532.4199 3070.1595 3073.5278 Red. masses -- 1.0994 1.0323 1.0347 Frc consts -- 1.5211 5.7331 5.7590 IR Inten -- 30.0595 2.7564 2.3430 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.06 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 5 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.04 -0.03 0.02 6 1 -0.17 -0.09 0.50 -0.01 -0.04 -0.01 0.14 0.48 0.14 7 1 -0.12 0.39 -0.01 0.04 0.01 -0.03 -0.42 -0.16 0.29 8 1 -0.07 -0.41 0.01 0.01 0.00 0.04 -0.15 -0.02 -0.64 9 6 0.02 0.00 -0.02 -0.03 -0.04 0.00 0.00 0.00 0.00 10 1 0.02 -0.26 -0.09 0.59 0.12 -0.40 0.04 0.01 -0.03 11 1 -0.09 0.03 0.37 -0.34 0.30 -0.11 -0.03 0.02 -0.01 12 1 -0.28 0.20 0.04 0.11 0.03 0.49 0.01 0.00 0.04 13 1 -0.16 0.02 0.01 0.00 0.00 0.01 0.01 0.00 0.05 28 29 30 A A A Frequencies -- 3118.6380 3152.9020 3160.4588 Red. masses -- 1.0877 1.1035 1.1015 Frc consts -- 6.2329 6.4629 6.4822 IR Inten -- 1.1432 2.4530 15.4180 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.08 0.00 0.00 0.01 0.00 0.00 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 0.08 0.01 -0.01 0.04 0.01 -0.01 0.05 5 6 0.00 -0.01 -0.02 -0.02 0.01 0.09 -0.01 -0.01 0.01 6 1 0.03 0.10 0.02 -0.08 -0.28 -0.06 0.03 0.10 0.03 7 1 -0.09 -0.04 0.06 0.48 0.17 -0.30 0.15 0.05 -0.10 8 1 0.02 0.00 0.10 -0.17 -0.01 -0.69 -0.02 0.00 -0.08 9 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.05 0.01 0.07 10 1 -0.04 -0.01 0.03 -0.09 -0.02 0.06 0.53 0.11 -0.34 11 1 0.00 0.00 0.00 -0.03 0.02 -0.01 0.26 -0.25 0.10 12 1 0.02 0.00 0.11 0.03 0.00 0.11 -0.15 -0.04 -0.58 13 1 -0.22 0.01 -0.94 -0.04 0.01 -0.16 -0.03 0.00 -0.12 31 32 33 A A A Frequencies -- 3163.7506 3185.1887 3188.8173 Red. masses -- 1.1049 1.0947 1.1039 Frc consts -- 6.5160 6.5436 6.6134 IR Inten -- 3.6257 9.8100 0.9136 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.01 0.02 -0.07 0.00 -0.01 0.04 3 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 -0.01 0.09 -0.18 0.85 -0.04 0.09 -0.46 5 6 -0.06 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.20 0.73 0.21 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.44 0.15 -0.30 -0.01 0.00 0.01 0.01 0.01 -0.01 8 1 0.03 -0.01 0.16 0.01 0.00 0.02 -0.01 0.00 -0.03 9 6 0.01 0.00 -0.01 0.03 -0.02 0.03 0.06 -0.03 0.05 10 1 -0.10 -0.02 0.06 -0.04 -0.01 0.04 -0.06 -0.02 0.06 11 1 -0.05 0.04 -0.02 -0.29 0.26 -0.10 -0.50 0.45 -0.16 12 1 0.03 0.01 0.11 -0.05 -0.01 -0.24 -0.11 -0.04 -0.51 13 1 0.01 0.00 0.05 0.01 0.00 0.05 -0.02 0.00 -0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 134.98094 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 237.457821273.879521424.86478 X 0.99999 -0.00301 -0.00211 Y 0.00300 0.99998 -0.00492 Z 0.00212 0.00491 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.36475 0.06799 0.06079 Rotational constants (GHZ): 7.60026 1.41673 1.26661 Zero-point vibrational energy 289782.8 (Joules/Mol) 69.25976 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.85 269.33 308.66 352.71 428.55 (Kelvin) 445.01 595.13 1084.58 1143.00 1294.20 1330.44 1397.27 1402.71 1503.24 1634.99 1769.53 1806.09 1869.93 2002.27 2046.91 2099.93 2133.88 2162.14 2179.89 2204.81 4417.27 4422.12 4487.02 4536.32 4547.19 4551.93 4582.77 4587.99 Zero-point correction= 0.110372 (Hartree/Particle) Thermal correction to Energy= 0.117218 Thermal correction to Enthalpy= 0.118163 Thermal correction to Gibbs Free Energy= 0.078641 Sum of electronic and zero-point Energies= -2728.515883 Sum of electronic and thermal Energies= -2728.509037 Sum of electronic and thermal Enthalpies= -2728.508092 Sum of electronic and thermal Free Energies= -2728.547614 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 73.556 22.994 83.181 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.612 Rotational 0.889 2.981 27.557 Vibrational 71.778 17.032 15.011 Vibration 1 0.599 1.966 4.019 Vibration 2 0.632 1.857 2.255 Vibration 3 0.644 1.819 2.005 Vibration 4 0.660 1.771 1.765 Vibration 5 0.691 1.678 1.429 Vibration 6 0.699 1.656 1.366 Vibration 7 0.777 1.441 0.914 Q Log10(Q) Ln(Q) Total Bot 0.672738D-36 -36.172154 -83.289463 Total V=0 0.394040D+15 14.595541 33.607474 Vib (Bot) 0.464399D-49 -49.333109 -113.593681 Vib (Bot) 1 0.274947D+01 0.439249 1.011409 Vib (Bot) 2 0.107023D+01 0.029476 0.067871 Vib (Bot) 3 0.924133D+00 -0.034265 -0.078899 Vib (Bot) 4 0.797968D+00 -0.098014 -0.225686 Vib (Bot) 5 0.639245D+00 -0.194333 -0.447468 Vib (Bot) 6 0.611606D+00 -0.213528 -0.491666 Vib (Bot) 7 0.426560D+00 -0.370020 -0.852002 Vib (V=0) 0.272011D+02 1.434586 3.303257 Vib (V=0) 1 0.329457D+01 0.517798 1.192274 Vib (V=0) 2 0.168126D+01 0.225636 0.519546 Vib (V=0) 3 0.155072D+01 0.190535 0.438722 Vib (V=0) 4 0.144168D+01 0.158868 0.365806 Vib (V=0) 5 0.131156D+01 0.117789 0.271219 Vib (V=0) 6 0.128998D+01 0.110582 0.254624 Vib (V=0) 7 0.115723D+01 0.063420 0.146031 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.616402D+08 7.789864 17.936824 Rotational 0.235012D+06 5.371091 12.367393 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005458 -0.000002630 -0.000007069 2 6 -0.000002267 -0.000001293 0.000010520 3 35 -0.000010215 -0.000005888 0.000004025 4 1 -0.000006663 0.000002128 -0.000002611 5 6 0.000008447 -0.000002874 -0.000005894 6 1 0.000006361 0.000000504 -0.000001013 7 1 0.000006400 0.000002240 -0.000002598 8 1 0.000001969 0.000004010 -0.000006312 9 6 0.000002033 0.000003477 0.000006134 10 1 0.000003931 -0.000000885 -0.000001551 11 1 -0.000003865 -0.000003268 0.000001610 12 1 -0.000002302 0.000006330 -0.000002221 13 1 0.000001629 -0.000001851 0.000006980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010520 RMS 0.000004776 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007376 RMS 0.000002350 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 --- 0.00158 0.00232 0.00480 0.02135 0.03669 Eigenvalues --- 0.04029 0.04536 0.04668 0.04700 0.04916 Eigenvalues --- 0.05018 0.08409 0.10202 0.11129 0.12035 Eigenvalues --- 0.12628 0.14765 0.15267 0.15818 0.16302 Eigenvalues --- 0.18193 0.23631 0.26812 0.28542 0.34283 Eigenvalues --- 0.34353 0.34455 0.34654 0.35027 0.35268 Eigenvalues --- 0.35540 0.35673 0.37068 Angle between quadratic step and forces= 67.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019504 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71973 0.00001 0.00000 0.00001 0.00001 2.71975 R2 2.91849 0.00000 0.00000 -0.00005 -0.00005 2.91844 R3 3.03774 -0.00001 0.00000 0.00003 0.00003 3.03776 R4 2.06614 0.00000 0.00000 0.00000 0.00000 2.06614 R5 3.40403 0.00000 0.00000 0.00000 0.00000 3.40404 R6 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 R7 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R8 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R9 2.06858 0.00000 0.00000 0.00001 0.00001 2.06858 R10 2.06989 0.00000 0.00000 0.00001 0.00001 2.06990 R11 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R12 2.06450 0.00000 0.00000 0.00000 0.00000 2.06449 A1 1.98114 0.00000 0.00000 0.00011 0.00011 1.98125 A2 1.75067 -0.00001 0.00000 -0.00015 -0.00015 1.75052 A3 1.95430 0.00000 0.00000 -0.00001 -0.00001 1.95429 A4 1.92387 0.00000 0.00000 0.00002 0.00002 1.92390 A5 1.96583 0.00000 0.00000 0.00003 0.00003 1.96586 A6 1.87298 0.00000 0.00000 -0.00002 -0.00002 1.87296 A7 2.18093 0.00000 0.00000 -0.00003 -0.00003 2.18090 A8 2.09861 0.00000 0.00000 0.00001 0.00001 2.09862 A9 2.00111 0.00000 0.00000 0.00002 0.00002 2.00113 A10 1.93234 0.00000 0.00000 -0.00001 -0.00001 1.93232 A11 1.89223 0.00000 0.00000 0.00006 0.00006 1.89228 A12 1.95210 0.00000 0.00000 0.00001 0.00001 1.95211 A13 1.89307 0.00000 0.00000 -0.00001 -0.00001 1.89306 A14 1.90300 0.00000 0.00000 -0.00002 -0.00002 1.90298 A15 1.88972 0.00000 0.00000 -0.00002 -0.00002 1.88970 A16 1.81214 0.00000 0.00000 -0.00003 -0.00003 1.81211 A17 1.94978 0.00000 0.00000 0.00004 0.00004 1.94982 A18 1.95484 -0.00001 0.00000 -0.00003 -0.00003 1.95481 A19 1.91339 0.00000 0.00000 -0.00001 -0.00001 1.91338 A20 1.90150 0.00000 0.00000 0.00000 0.00000 1.90151 A21 1.92815 0.00000 0.00000 0.00002 0.00002 1.92818 D1 -2.52873 0.00000 0.00000 -0.00045 -0.00045 -2.52918 D2 0.69343 0.00000 0.00000 -0.00035 -0.00035 0.69308 D3 1.70298 0.00000 0.00000 -0.00044 -0.00044 1.70254 D4 -1.35805 0.00000 0.00000 -0.00034 -0.00034 -1.35838 D5 -0.27884 0.00000 0.00000 -0.00033 -0.00033 -0.27917 D6 2.94331 0.00000 0.00000 -0.00023 -0.00023 2.94309 D7 1.20327 0.00000 0.00000 0.00011 0.00011 1.20338 D8 -3.00525 0.00000 0.00000 0.00012 0.00012 -3.00513 D9 -0.92290 0.00000 0.00000 0.00014 0.00014 -0.92276 D10 -3.13199 0.00000 0.00000 0.00000 0.00000 -3.13199 D11 -1.05733 0.00000 0.00000 0.00001 0.00001 -1.05732 D12 1.02503 0.00000 0.00000 0.00003 0.00003 1.02505 D13 -1.04071 0.00000 0.00000 0.00000 0.00000 -1.04071 D14 1.03395 0.00000 0.00000 0.00002 0.00002 1.03396 D15 3.11630 0.00000 0.00000 0.00003 0.00003 3.11633 D16 3.11742 0.00000 0.00000 0.00003 0.00003 3.11745 D17 -1.10522 0.00000 0.00000 0.00002 0.00002 -1.10520 D18 1.06847 0.00000 0.00000 0.00006 0.00006 1.06852 D19 1.02402 0.00000 0.00000 -0.00002 -0.00002 1.02400 D20 3.08457 0.00000 0.00000 -0.00003 -0.00003 3.08453 D21 -1.02493 0.00000 0.00000 0.00000 0.00000 -1.02493 D22 -1.12255 0.00000 0.00000 -0.00006 -0.00006 -1.12261 D23 0.93800 0.00000 0.00000 -0.00007 -0.00007 0.93793 D24 3.11168 0.00000 0.00000 -0.00003 -0.00003 3.11165 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001158 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-3.229712D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4392 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5444 -DE/DX = 0.0 ! ! R3 R(1,9) 1.6075 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8013 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0916 -DE/DX = 0.0 ! ! R7 R(5,6) 1.093 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0935 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0946 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0953 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0913 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0925 -DE/DX = 0.0 ! ! A1 A(2,1,5) 113.5112 -DE/DX = 0.0 ! ! A2 A(2,1,9) 100.3062 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.9729 -DE/DX = 0.0 ! ! A4 A(5,1,9) 110.2298 -DE/DX = 0.0 ! ! A5 A(5,1,13) 112.6337 -DE/DX = 0.0 ! ! A6 A(9,1,13) 107.314 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.9583 -DE/DX = 0.0 ! ! A8 A(1,2,4) 120.2414 -DE/DX = 0.0 ! ! A9 A(3,2,4) 114.6554 -DE/DX = 0.0 ! ! A10 A(1,5,6) 110.7146 -DE/DX = 0.0 ! ! A11 A(1,5,7) 108.4165 -DE/DX = 0.0 ! ! A12 A(1,5,8) 111.8472 -DE/DX = 0.0 ! ! A13 A(6,5,7) 108.465 -DE/DX = 0.0 ! ! A14 A(6,5,8) 109.0339 -DE/DX = 0.0 ! ! A15 A(7,5,8) 108.2728 -DE/DX = 0.0 ! ! A16 A(1,9,10) 103.8282 -DE/DX = 0.0 ! ! A17 A(1,9,11) 111.7141 -DE/DX = 0.0 ! ! A18 A(1,9,12) 112.0039 -DE/DX = 0.0 ! ! A19 A(10,9,11) 109.629 -DE/DX = 0.0 ! ! A20 A(10,9,12) 108.9481 -DE/DX = 0.0 ! ! A21 A(11,9,12) 110.475 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -144.8854 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 39.7308 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 97.5735 -DE/DX = 0.0 ! ! D4 D(9,1,2,4) -77.8103 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) -15.9766 -DE/DX = 0.0 ! ! D6 D(13,1,2,4) 168.6395 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) 68.9424 -DE/DX = 0.0 ! ! D8 D(2,1,5,7) -172.1883 -DE/DX = 0.0 ! ! D9 D(2,1,5,8) -52.8783 -DE/DX = 0.0 ! ! D10 D(9,1,5,6) -179.4496 -DE/DX = 0.0 ! ! D11 D(9,1,5,7) -60.5804 -DE/DX = 0.0 ! ! D12 D(9,1,5,8) 58.7297 -DE/DX = 0.0 ! ! D13 D(13,1,5,6) -59.6286 -DE/DX = 0.0 ! ! D14 D(13,1,5,7) 59.2407 -DE/DX = 0.0 ! ! D15 D(13,1,5,8) 178.5508 -DE/DX = 0.0 ! ! D16 D(2,1,9,10) 178.6152 -DE/DX = 0.0 ! ! D17 D(2,1,9,11) -63.3244 -DE/DX = 0.0 ! ! D18 D(2,1,9,12) 61.2186 -DE/DX = 0.0 ! ! D19 D(5,1,9,10) 58.6721 -DE/DX = 0.0 ! ! D20 D(5,1,9,11) 176.7326 -DE/DX = 0.0 ! ! D21 D(5,1,9,12) -58.7244 -DE/DX = 0.0 ! ! D22 D(13,1,9,10) -64.3173 -DE/DX = 0.0 ! ! D23 D(13,1,9,11) 53.7432 -DE/DX = 0.0 ! ! D24 D(13,1,9,12) 178.2862 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C4H8Br1(1+)\BESSELMAN\06-Sep -2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\C4H8Br(+1) isomer C\\1,1\C,-0.0075301466,0.06189846,-0.007098 2704\C,-0.0125427891,0.0060893079,1.4310313509\Br,1.4336072654,-0.3127 334319,2.4566135294\H,-0.9518566676,0.0878125366,1.9811238335\C,-0.989 1326329,1.1038888928,-0.586655178\H,-0.6515196584,2.1191664154,-0.3633 309005\H,-1.022021786,0.9808706711,-1.672690326\H,-2.0026852234,0.9705 190332,-0.1952868874\C,-0.5073064177,-1.4259418882,-0.3543920405\H,-0. 5492055385,-1.4392528643,-1.448850077\H,0.1991226844,-2.1809133722,-0. 005374889\H,-1.5059536428,-1.6250908812,0.041289742\H,1.0038247924,0.1 675240636,-0.4088841093\\Version=EM64L-G09RevD.01\State=1-A\HF=-2728.6 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