Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/152152/Gau-3039.inp" -scrdir="/scratch/webmo-13362/152152/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3040. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 27-Aug-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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; --------------------------------------------------------------- 2-​bromo-​4-​hydroxy-​3-​methoxy-benzaldehyde arenium --------------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 O 8 B8 3 A7 4 D6 0 H 9 B9 8 A8 3 D7 0 H 7 B10 6 A9 5 D8 0 H 6 B11 7 A10 8 D9 0 C 5 B12 6 A11 7 D10 0 O 13 B13 5 A12 6 D11 0 H 13 B14 5 A13 6 D12 0 Br 4 B15 5 A14 6 D13 0 H 4 B16 5 A15 6 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.46697 B2 1.29806 B3 1.47511 B4 1.47473 B5 1.36336 B6 1.4234 B7 1.42038 B8 1.33493 B9 0.9715 B10 1.08714 B11 1.08641 B12 1.48133 B13 1.21866 B14 1.10353 B15 1.9989 B16 1.09121 B17 1.0846 B18 1.08735 B19 1.08887 A1 121.17871 A2 124.26764 A3 116.42666 A4 120.06945 A5 120.99948 A6 120.36322 A7 121.60972 A8 110.93443 A9 120.41196 A10 119.07767 A11 123.27862 A12 121.09431 A13 116.44467 A14 105.3481 A15 112.45833 A16 104.32464 A17 109.22311 A18 108.82926 D1 7.56596 D2 -168.35391 D3 -9.46068 D4 1.81455 D5 13.87287 D6 173.34467 D7 -2.47738 D8 -179.26101 D9 -177.64656 D10 -178.38545 D11 175.27792 D12 -4.20638 D13 100.62604 D14 -145.81229 D15 178.33332 D16 -62.7389 D17 59.99686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.467 estimate D2E/DX2 ! ! R2 R(1,18) 1.0846 estimate D2E/DX2 ! ! R3 R(1,19) 1.0873 estimate D2E/DX2 ! ! R4 R(1,20) 1.0889 estimate D2E/DX2 ! ! R5 R(2,3) 1.2981 estimate D2E/DX2 ! ! R6 R(3,4) 1.4751 estimate D2E/DX2 ! ! R7 R(3,8) 1.4204 estimate D2E/DX2 ! ! R8 R(4,5) 1.4747 estimate D2E/DX2 ! ! R9 R(4,16) 1.9989 estimate D2E/DX2 ! ! R10 R(4,17) 1.0912 estimate D2E/DX2 ! ! R11 R(5,6) 1.3634 estimate D2E/DX2 ! ! R12 R(5,13) 1.4813 estimate D2E/DX2 ! ! R13 R(6,7) 1.4234 estimate D2E/DX2 ! ! R14 R(6,12) 1.0864 estimate D2E/DX2 ! ! R15 R(7,8) 1.3852 estimate D2E/DX2 ! ! R16 R(7,11) 1.0871 estimate D2E/DX2 ! ! R17 R(8,9) 1.3349 estimate D2E/DX2 ! ! R18 R(9,10) 0.9715 estimate D2E/DX2 ! ! R19 R(13,14) 1.2187 estimate D2E/DX2 ! ! R20 R(13,15) 1.1035 estimate D2E/DX2 ! ! A1 A(2,1,18) 104.3246 estimate D2E/DX2 ! ! A2 A(2,1,19) 109.2231 estimate D2E/DX2 ! ! A3 A(2,1,20) 108.8293 estimate D2E/DX2 ! ! A4 A(18,1,19) 111.1663 estimate D2E/DX2 ! ! A5 A(18,1,20) 110.8196 estimate D2E/DX2 ! ! A6 A(19,1,20) 112.1495 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.1787 estimate D2E/DX2 ! ! A8 A(2,3,4) 124.2676 estimate D2E/DX2 ! ! A9 A(2,3,8) 115.335 estimate D2E/DX2 ! ! A10 A(4,3,8) 120.3632 estimate D2E/DX2 ! ! A11 A(3,4,5) 116.4267 estimate D2E/DX2 ! ! A12 A(3,4,16) 100.2992 estimate D2E/DX2 ! ! A13 A(3,4,17) 115.3926 estimate D2E/DX2 ! ! A14 A(5,4,16) 105.3481 estimate D2E/DX2 ! ! A15 A(5,4,17) 112.4583 estimate D2E/DX2 ! ! A16 A(16,4,17) 104.7814 estimate D2E/DX2 ! ! A17 A(4,5,6) 120.0694 estimate D2E/DX2 ! ! A18 A(4,5,13) 116.6516 estimate D2E/DX2 ! ! A19 A(6,5,13) 123.2786 estimate D2E/DX2 ! ! A20 A(5,6,7) 120.9995 estimate D2E/DX2 ! ! A21 A(5,6,12) 119.9222 estimate D2E/DX2 ! ! A22 A(7,6,12) 119.0777 estimate D2E/DX2 ! ! A23 A(6,7,8) 122.3707 estimate D2E/DX2 ! ! A24 A(6,7,11) 120.412 estimate D2E/DX2 ! ! A25 A(8,7,11) 117.2047 estimate D2E/DX2 ! ! A26 A(3,8,7) 118.4786 estimate D2E/DX2 ! ! A27 A(3,8,9) 121.6097 estimate D2E/DX2 ! ! A28 A(7,8,9) 119.8014 estimate D2E/DX2 ! ! A29 A(8,9,10) 110.9344 estimate D2E/DX2 ! ! A30 A(5,13,14) 121.0943 estimate D2E/DX2 ! ! A31 A(5,13,15) 116.4447 estimate D2E/DX2 ! ! A32 A(14,13,15) 122.4589 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 178.3333 estimate D2E/DX2 ! ! D2 D(19,1,2,3) -62.7389 estimate D2E/DX2 ! ! D3 D(20,1,2,3) 59.9969 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 7.566 estimate D2E/DX2 ! ! D5 D(1,2,3,8) -174.5598 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -168.3539 estimate D2E/DX2 ! ! D7 D(2,3,4,16) 78.6469 estimate D2E/DX2 ! ! D8 D(2,3,4,17) -33.2722 estimate D2E/DX2 ! ! D9 D(8,3,4,5) 13.8729 estimate D2E/DX2 ! ! D10 D(8,3,4,16) -99.1263 estimate D2E/DX2 ! ! D11 D(8,3,4,17) 148.9546 estimate D2E/DX2 ! ! D12 D(2,3,8,7) 171.5536 estimate D2E/DX2 ! ! D13 D(2,3,8,9) -4.6193 estimate D2E/DX2 ! ! D14 D(4,3,8,7) -10.4824 estimate D2E/DX2 ! ! D15 D(4,3,8,9) 173.3447 estimate D2E/DX2 ! ! D16 D(3,4,5,6) -9.4607 estimate D2E/DX2 ! ! D17 D(3,4,5,13) 170.7264 estimate D2E/DX2 ! ! D18 D(16,4,5,6) 100.626 estimate D2E/DX2 ! ! D19 D(16,4,5,13) -79.1869 estimate D2E/DX2 ! ! D20 D(17,4,5,6) -145.8123 estimate D2E/DX2 ! ! D21 D(17,4,5,13) 34.3748 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 1.8145 estimate D2E/DX2 ! ! D23 D(4,5,6,12) -178.4749 estimate D2E/DX2 ! ! D24 D(13,5,6,7) -178.3855 estimate D2E/DX2 ! ! D25 D(13,5,6,12) 1.3251 estimate D2E/DX2 ! ! D26 D(4,5,13,14) -4.9157 estimate D2E/DX2 ! ! D27 D(4,5,13,15) 175.6 estimate D2E/DX2 ! ! D28 D(6,5,13,14) 175.2779 estimate D2E/DX2 ! ! D29 D(6,5,13,15) -4.2064 estimate D2E/DX2 ! ! D30 D(5,6,7,8) 2.0664 estimate D2E/DX2 ! ! D31 D(5,6,7,11) -179.261 estimate D2E/DX2 ! ! D32 D(12,6,7,8) -177.6466 estimate D2E/DX2 ! ! D33 D(12,6,7,11) 1.026 estimate D2E/DX2 ! ! D34 D(6,7,8,3) 2.3449 estimate D2E/DX2 ! ! D35 D(6,7,8,9) 178.589 estimate D2E/DX2 ! ! D36 D(11,7,8,3) -176.3679 estimate D2E/DX2 ! ! D37 D(11,7,8,9) -0.1238 estimate D2E/DX2 ! ! D38 D(3,8,9,10) -2.4774 estimate D2E/DX2 ! ! D39 D(7,8,9,10) -178.6007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 101 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.466974 3 6 0 1.110560 0.000000 2.138989 4 6 0 2.446782 0.160510 1.535096 5 6 0 3.600259 -0.128234 2.407425 6 6 0 3.413114 -0.331258 3.742528 7 6 0 2.108780 -0.307486 4.311917 8 6 0 0.968938 -0.121710 3.547038 9 8 0 -0.231487 -0.136490 4.130826 10 1 0 -0.937968 -0.016253 3.474898 11 1 0 1.971597 -0.458685 5.379714 12 1 0 4.267234 -0.519226 4.387063 13 6 0 4.930033 -0.176369 1.756477 14 8 0 5.043015 -0.073522 0.547437 15 1 0 5.798417 -0.317900 2.422556 16 35 0 2.477213 2.139523 1.255479 17 1 0 2.562942 -0.263585 0.536398 18 1 0 -1.050433 -0.030565 -0.268347 19 1 0 0.470286 0.912682 -0.358007 20 1 0 0.515346 -0.892493 -0.351431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.466974 0.000000 3 C 2.410108 1.298056 0.000000 4 C 2.892927 2.452988 1.475107 0.000000 5 C 4.332897 3.723272 2.507409 1.474733 0.000000 6 C 5.075982 4.115486 2.825389 2.459347 1.363357 7 C 4.809795 3.554603 2.410935 2.836195 2.425641 8 C 3.679012 2.297895 1.420377 2.512287 2.867509 9 O 4.139558 2.677373 2.405646 3.741544 4.201482 10 H 3.599301 2.216260 2.445687 3.905204 4.663426 11 H 5.747948 4.405351 3.384387 3.923046 3.405326 12 H 6.142085 5.196711 3.909990 3.451058 2.125253 13 C 5.236559 4.941675 3.842629 2.515757 1.481334 14 O 5.073174 5.126690 4.242952 2.787591 2.354590 15 H 6.292176 5.885222 4.707172 3.499988 2.206378 16 Br 3.505763 3.280072 2.688101 1.998901 2.780455 17 H 2.631705 2.739365 2.178804 1.091213 2.143615 18 H 1.084599 2.028715 3.235134 3.939471 5.366398 19 H 1.087348 2.093970 2.734580 2.838334 4.304398 20 H 1.088866 2.090148 2.711644 2.897972 4.208570 6 7 8 9 10 6 C 0.000000 7 C 1.423396 0.000000 8 C 2.460919 1.385205 0.000000 9 O 3.670398 2.353482 1.334933 0.000000 10 H 4.370671 3.173025 1.911182 0.971501 0.000000 11 H 2.185083 1.087139 2.116029 2.552863 3.505658 12 H 1.086406 2.170117 3.426721 4.522238 5.308405 13 C 2.503884 3.808797 4.347341 5.681585 6.116539 14 O 3.596055 4.778681 5.059450 6.376912 6.659239 15 H 2.726202 4.145265 4.962542 6.269836 6.824757 16 Br 3.628509 3.932609 3.555181 4.559047 4.608325 17 H 3.317626 3.802990 3.409535 4.554657 4.577371 18 H 6.008393 5.571008 4.317792 4.476005 3.744961 19 H 5.198270 5.097221 4.070380 4.662925 4.187751 20 H 5.047033 4.962668 3.999739 4.606509 4.185775 11 12 13 14 15 11 H 0.000000 12 H 2.501794 0.000000 13 C 4.686138 2.734380 0.000000 14 O 5.738716 3.942488 1.218655 0.000000 15 H 4.838301 2.498868 1.103531 2.036277 0.000000 16 Br 4.900576 4.481064 3.410378 3.461535 4.293179 17 H 4.883182 4.218718 2.664456 2.487370 3.745510 18 H 6.420011 7.084435 6.315628 6.147964 7.364121 19 H 6.087366 6.243626 5.054347 4.764691 6.134724 20 H 5.929155 6.055519 4.944246 4.688119 5.994664 16 17 18 19 20 16 Br 0.000000 17 H 2.509851 0.000000 18 H 4.413119 3.709231 0.000000 19 H 2.852408 2.561791 1.791742 0.000000 20 H 3.952746 2.318709 1.789271 1.805750 0.000000 Stoichiometry C8H8BrO3(1+) Framework group C1[X(C8H8BrO3)] Deg. of freedom 54 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 -1.412147 -2.158533 1.496804 2 8 0 -1.930373 -0.997951 0.764340 3 6 0 -1.151209 -0.019272 0.417873 4 6 0 0.316256 -0.033100 0.567189 5 6 0 1.008157 1.254301 0.370442 6 6 0 0.325988 2.328722 -0.118443 7 6 0 -1.064497 2.243223 -0.410501 8 6 0 -1.801768 1.093736 -0.178330 9 8 0 -3.109673 1.079208 -0.445200 10 1 0 -3.501414 0.220534 -0.214911 11 1 0 -1.596491 3.102411 -0.811311 12 1 0 0.843811 3.269001 -0.285815 13 6 0 2.446034 1.296736 0.724079 14 8 0 2.996430 0.338330 1.237541 15 1 0 2.978274 2.238415 0.505578 16 35 0 0.825222 -1.153437 -1.008058 17 1 0 0.693453 -0.581151 1.432122 18 1 0 -2.284779 -2.779576 1.667607 19 1 0 -0.678872 -2.672774 0.880208 20 1 0 -0.988697 -1.818119 2.440434 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8566755 0.6365624 0.4841423 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 626 primitive gaussians, 424 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1031.9674762540 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 398 RedAO= T EigKep= 2.11D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. EnCoef did 12 forward-backward iterations SCF Done: E(RB3LYP) = -3109.32498498 A.U. after 18 cycles NFock= 18 Conv=0.86D-08 -V/T= 2.0016 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.99817 -62.65201 -56.47278 -56.46752 -56.46749 Alpha occ. eigenvalues -- -19.40108 -19.34120 -19.27963 -10.49215 -10.44436 Alpha occ. eigenvalues -- -10.43693 -10.41825 -10.40992 -10.39466 -10.38669 Alpha occ. eigenvalues -- -10.38122 -8.86995 -6.70363 -6.68694 -6.68686 Alpha occ. eigenvalues -- -2.81327 -2.80865 -2.80857 -2.79536 -2.79534 Alpha occ. eigenvalues -- -1.31998 -1.25697 -1.20390 -1.07519 -0.99536 Alpha occ. eigenvalues -- -0.97596 -0.93434 -0.89936 -0.84176 -0.81867 Alpha occ. eigenvalues -- -0.77342 -0.75374 -0.73332 -0.70274 -0.69005 Alpha occ. eigenvalues -- -0.65651 -0.64855 -0.63679 -0.62042 -0.60872 Alpha occ. eigenvalues -- -0.59535 -0.58428 -0.58126 -0.56399 -0.55667 Alpha occ. eigenvalues -- -0.54649 -0.54266 -0.50087 -0.46716 -0.45981 Alpha occ. eigenvalues -- -0.42212 -0.41540 Alpha virt. eigenvalues -- -0.31856 -0.22370 -0.19362 -0.14803 -0.14564 Alpha virt. eigenvalues -- -0.12789 -0.11353 -0.10265 -0.09327 -0.08967 Alpha virt. eigenvalues -- -0.08508 -0.07857 -0.06743 -0.06225 -0.05723 Alpha virt. eigenvalues -- -0.05470 -0.05265 -0.04047 -0.03324 -0.03223 Alpha virt. eigenvalues -- -0.02979 -0.02463 -0.02180 -0.01171 -0.00711 Alpha virt. eigenvalues -- -0.00143 0.00325 0.00766 0.01091 0.02069 Alpha virt. eigenvalues -- 0.02692 0.03196 0.03458 0.03751 0.04573 Alpha virt. eigenvalues -- 0.05046 0.05487 0.05978 0.06568 0.06742 Alpha virt. eigenvalues -- 0.07074 0.07979 0.08751 0.08867 0.09677 Alpha virt. eigenvalues -- 0.09873 0.10262 0.11686 0.12064 0.12338 Alpha virt. eigenvalues -- 0.13027 0.13674 0.14115 0.14567 0.15105 Alpha virt. eigenvalues -- 0.15582 0.16077 0.17053 0.17756 0.18585 Alpha virt. eigenvalues -- 0.19468 0.19691 0.20524 0.20943 0.21386 Alpha virt. eigenvalues -- 0.22811 0.22933 0.23271 0.24605 0.25932 Alpha virt. eigenvalues -- 0.26888 0.28283 0.28471 0.28951 0.29472 Alpha virt. eigenvalues -- 0.29769 0.31155 0.31776 0.33380 0.33743 Alpha virt. eigenvalues -- 0.33901 0.35153 0.36182 0.36909 0.38218 Alpha virt. eigenvalues -- 0.39285 0.40672 0.40991 0.42142 0.42377 Alpha virt. eigenvalues -- 0.42845 0.44040 0.45780 0.46288 0.46783 Alpha virt. eigenvalues -- 0.47240 0.48171 0.49084 0.49393 0.51089 Alpha virt. eigenvalues -- 0.51306 0.52534 0.53054 0.54148 0.55445 Alpha virt. eigenvalues -- 0.57044 0.57284 0.58556 0.59542 0.60887 Alpha virt. eigenvalues -- 0.61451 0.62148 0.63052 0.64231 0.65667 Alpha virt. eigenvalues -- 0.66639 0.67549 0.68154 0.69705 0.70142 Alpha virt. eigenvalues -- 0.72414 0.73628 0.75133 0.77603 0.78925 Alpha virt. eigenvalues -- 0.81704 0.83937 0.85278 0.86301 0.87278 Alpha virt. eigenvalues -- 0.88247 0.90006 0.91377 0.92599 0.94209 Alpha virt. eigenvalues -- 0.95356 0.95699 0.96619 0.98244 0.99262 Alpha virt. eigenvalues -- 1.00405 1.01820 1.02516 1.03179 1.04632 Alpha virt. eigenvalues -- 1.05039 1.07152 1.08168 1.08774 1.10002 Alpha virt. eigenvalues -- 1.13398 1.14133 1.15345 1.16554 1.18179 Alpha virt. eigenvalues -- 1.19093 1.20625 1.22613 1.24286 1.25256 Alpha virt. eigenvalues -- 1.27448 1.30763 1.34226 1.35284 1.36679 Alpha virt. eigenvalues -- 1.39283 1.40236 1.43526 1.44037 1.46309 Alpha virt. eigenvalues -- 1.47919 1.51284 1.52469 1.53594 1.56290 Alpha virt. eigenvalues -- 1.60668 1.62426 1.63546 1.66072 1.66517 Alpha virt. eigenvalues -- 1.68331 1.71162 1.72165 1.75427 1.76100 Alpha virt. eigenvalues -- 1.77046 1.78742 1.79074 1.82842 1.83607 Alpha virt. eigenvalues -- 1.85224 1.87726 1.89733 1.91247 1.93401 Alpha virt. eigenvalues -- 1.95779 1.97006 1.97522 2.00414 2.01876 Alpha virt. eigenvalues -- 2.04062 2.06373 2.07700 2.10750 2.14742 Alpha virt. eigenvalues -- 2.16155 2.19364 2.19955 2.23313 2.23816 Alpha virt. eigenvalues -- 2.27450 2.32738 2.35887 2.38076 2.39975 Alpha virt. eigenvalues -- 2.42447 2.46256 2.48061 2.51433 2.52653 Alpha virt. eigenvalues -- 2.54941 2.56223 2.58004 2.61203 2.62699 Alpha virt. eigenvalues -- 2.67288 2.69516 2.72084 2.75622 2.76872 Alpha virt. eigenvalues -- 2.81587 2.82702 2.84607 2.86253 2.87931 Alpha virt. eigenvalues -- 2.91186 2.95218 2.96758 2.99426 3.01061 Alpha virt. eigenvalues -- 3.02899 3.05672 3.09094 3.09479 3.10838 Alpha virt. eigenvalues -- 3.13341 3.16472 3.17457 3.18947 3.19269 Alpha virt. eigenvalues -- 3.23843 3.25168 3.26399 3.29080 3.29749 Alpha virt. eigenvalues -- 3.31051 3.31627 3.35703 3.36673 3.37044 Alpha virt. eigenvalues -- 3.38317 3.40510 3.41820 3.43799 3.45052 Alpha virt. eigenvalues -- 3.45428 3.47396 3.49060 3.52303 3.54537 Alpha virt. eigenvalues -- 3.55428 3.58860 3.63584 3.65703 3.68571 Alpha virt. eigenvalues -- 3.72836 3.76229 3.79743 3.81441 3.82796 Alpha virt. eigenvalues -- 3.84600 3.89463 3.94764 3.98501 4.00561 Alpha virt. eigenvalues -- 4.08010 4.19047 4.24641 4.43186 4.52420 Alpha virt. eigenvalues -- 4.62356 4.81554 4.87614 4.89690 4.92264 Alpha virt. eigenvalues -- 5.10911 5.19011 5.40823 5.70471 5.86441 Alpha virt. eigenvalues -- 5.88198 6.09146 6.10360 6.16857 6.19704 Alpha virt. eigenvalues -- 6.24881 6.64918 6.66643 6.71369 6.73325 Alpha virt. eigenvalues -- 6.77750 6.82860 6.83575 6.85974 6.86305 Alpha virt. eigenvalues -- 6.87562 7.06502 7.10376 7.13910 7.15643 Alpha virt. eigenvalues -- 7.23330 7.31659 7.45693 7.51537 7.66657 Alpha virt. eigenvalues -- 23.54371 23.72104 23.77045 23.81869 23.85521 Alpha virt. eigenvalues -- 23.89239 23.96392 24.02057 47.99795 49.80378 Alpha virt. eigenvalues -- 49.83599 49.85118 289.65198 289.70818 289.87360 Alpha virt. eigenvalues -- 1020.85306 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.945724 0.181929 -0.005865 -0.064256 -0.141774 0.014793 2 O 0.181929 8.291652 0.151218 0.356601 -0.141253 0.050447 3 C -0.005865 0.151218 13.160995 -4.678589 2.255631 -2.096665 4 C -0.064256 0.356601 -4.678589 14.761792 -6.019270 1.598019 5 C -0.141774 -0.141253 2.255631 -6.019270 12.670743 -2.290118 6 C 0.014793 0.050447 -2.096665 1.598019 -2.290118 9.276153 7 C 0.039406 -0.074725 1.933339 -2.757114 1.795882 -1.460540 8 C -0.018046 -0.349160 -4.822219 2.109192 -1.991630 1.466848 9 O 0.000316 -0.008707 0.115098 -0.088767 0.040762 -0.062428 10 H 0.002477 0.032860 -0.095897 -0.027419 0.004725 -0.000483 11 H 0.000188 -0.000626 0.005054 0.005235 -0.004950 -0.026263 12 H 0.000226 0.000138 0.011346 0.024259 -0.079085 0.406741 13 C -0.024377 -0.007297 -0.480786 0.110904 -0.227323 -0.363591 14 O 0.007193 0.000423 0.070063 0.123558 -0.232294 0.008349 15 H 0.000643 0.000063 0.004012 0.087578 -0.108265 0.022237 16 Br 0.007087 0.016302 -0.100095 0.249280 -0.059083 0.004872 17 H 0.002890 -0.008300 -0.056350 0.459063 -0.090818 0.035999 18 H 0.403068 -0.032488 0.003629 0.007472 0.001819 0.000386 19 H 0.414850 -0.021443 -0.031828 -0.006711 0.019023 0.004066 20 H 0.395086 -0.031847 0.024704 -0.041704 -0.006854 -0.003130 7 8 9 10 11 12 1 C 0.039406 -0.018046 0.000316 0.002477 0.000188 0.000226 2 O -0.074725 -0.349160 -0.008707 0.032860 -0.000626 0.000138 3 C 1.933339 -4.822219 0.115098 -0.095897 0.005054 0.011346 4 C -2.757114 2.109192 -0.088767 -0.027419 0.005235 0.024259 5 C 1.795882 -1.991630 0.040762 0.004725 -0.004950 -0.079085 6 C -1.460540 1.466848 -0.062428 -0.000483 -0.026263 0.406741 7 C 8.581413 -2.337053 -0.171685 0.071216 0.415309 -0.004697 8 C -2.337053 11.456879 0.320312 0.030434 -0.042930 0.004675 9 O -0.171685 0.320312 7.960575 0.286076 0.001074 -0.000352 10 H 0.071216 0.030434 0.286076 0.373470 0.000071 0.000024 11 H 0.415309 -0.042930 0.001074 0.000071 0.484629 -0.004059 12 H -0.004697 0.004675 -0.000352 0.000024 -0.004059 0.506303 13 C -0.270876 0.332127 -0.001647 0.000442 -0.000461 -0.023342 14 O 0.028949 -0.027009 -0.000014 0.000002 -0.000010 0.000631 15 H 0.035815 -0.005152 -0.000008 0.000001 0.000031 0.007013 16 Br -0.011686 0.018670 -0.006018 -0.000050 -0.000422 0.000221 17 H -0.008484 0.002801 -0.000122 0.000030 0.000038 -0.000145 18 H 0.000600 -0.006744 0.000233 0.000064 -0.000001 0.000000 19 H 0.001405 -0.007213 0.000051 0.000068 -0.000002 0.000001 20 H 0.002282 0.025134 0.000020 0.000045 -0.000003 0.000001 13 14 15 16 17 18 1 C -0.024377 0.007193 0.000643 0.007087 0.002890 0.403068 2 O -0.007297 0.000423 0.000063 0.016302 -0.008300 -0.032488 3 C -0.480786 0.070063 0.004012 -0.100095 -0.056350 0.003629 4 C 0.110904 0.123558 0.087578 0.249280 0.459063 0.007472 5 C -0.227323 -0.232294 -0.108265 -0.059083 -0.090818 0.001819 6 C -0.363591 0.008349 0.022237 0.004872 0.035999 0.000386 7 C -0.270876 0.028949 0.035815 -0.011686 -0.008484 0.000600 8 C 0.332127 -0.027009 -0.005152 0.018670 0.002801 -0.006744 9 O -0.001647 -0.000014 -0.000008 -0.006018 -0.000122 0.000233 10 H 0.000442 0.000002 0.000001 -0.000050 0.000030 0.000064 11 H -0.000461 -0.000010 0.000031 -0.000422 0.000038 -0.000001 12 H -0.023342 0.000631 0.007013 0.000221 -0.000145 0.000000 13 C 6.145162 0.382991 0.291617 0.012273 -0.001565 -0.000150 14 O 0.382991 7.997428 -0.041270 0.002403 0.012395 -0.000002 15 H 0.291617 -0.041270 0.563288 0.003352 0.000848 0.000000 16 Br 0.012273 0.002403 0.003352 34.751039 -0.026259 -0.000367 17 H -0.001565 0.012395 0.000848 -0.026259 0.474701 0.000003 18 H -0.000150 -0.000002 0.000000 -0.000367 0.000003 0.463449 19 H -0.001706 0.000088 0.000003 0.010511 -0.003935 -0.017426 20 H 0.003039 0.000009 0.000000 0.001327 0.003643 -0.017071 19 20 1 C 0.414850 0.395086 2 O -0.021443 -0.031847 3 C -0.031828 0.024704 4 C -0.006711 -0.041704 5 C 0.019023 -0.006854 6 C 0.004066 -0.003130 7 C 0.001405 0.002282 8 C -0.007213 0.025134 9 O 0.000051 0.000020 10 H 0.000068 0.000045 11 H -0.000002 -0.000003 12 H 0.000001 0.000001 13 C -0.001706 0.003039 14 O 0.000088 0.000009 15 H 0.000003 0.000000 16 Br 0.010511 0.001327 17 H -0.003935 0.003643 18 H -0.017426 -0.017071 19 H 0.466938 -0.026029 20 H -0.026029 0.485043 Mulliken charges: 1 1 C -0.161555 2 O -0.405787 3 C 0.633204 4 C -0.209121 5 C 0.604131 6 C -0.585692 7 C 0.191245 8 C -0.159917 9 O -0.384770 10 H 0.321846 11 H 0.168099 12 H 0.150101 13 C 0.124567 14 O -0.333882 15 H 0.138197 16 Br 0.126645 17 H 0.203568 18 H 0.193526 19 H 0.199289 20 H 0.186307 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.417566 2 O -0.405787 3 C 0.633204 4 C -0.005553 5 C 0.604131 6 C -0.435591 7 C 0.359344 8 C -0.159917 9 O -0.062924 13 C 0.262764 14 O -0.333882 16 Br 0.126645 Electronic spatial extent (au): = 2425.3865 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2063 Y= 1.2338 Z= 1.7830 Tot= 4.7323 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.0693 YY= -53.0240 ZZ= -73.7294 XY= 9.8531 XZ= -6.8820 YZ= -5.9040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4617 YY= 12.5835 ZZ= -8.1218 XY= 9.8531 XZ= -6.8820 YZ= -5.9040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.7333 YYY= -15.6638 ZZZ= -18.0224 XYY= 3.0036 XXY= -13.2690 XXZ= -14.9890 XZZ= -2.5463 YZZ= -28.2679 YYZ= -3.8981 XYZ= 14.7094 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1364.0914 YYYY= -831.0704 ZZZZ= -388.8597 XXXY= 66.9396 XXXZ= -73.1052 YYYX= 17.0979 YYYZ= -27.8799 ZZZX= -42.3826 ZZZY= 15.3892 XXYY= -347.3479 XXZZ= -317.9398 YYZZ= -210.2804 XXYZ= 4.0801 YYXZ= -21.1565 ZZXY= 0.2108 N-N= 1.031967476254D+03 E-N=-9.448121487528D+03 KE= 3.104465749923D+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 -0.003091593 -0.000097306 0.000350608 2 8 0.003985854 -0.000303382 -0.003045924 3 6 -0.005563608 -0.000426906 0.003628786 4 6 0.000758044 -0.004366388 -0.002763936 5 6 0.003006473 -0.002985263 0.009780525 6 6 0.003640496 0.000528701 -0.007754204 7 6 -0.007042078 0.000752017 -0.001990815 8 6 0.008443413 -0.002619532 0.005458477 9 8 -0.002956872 0.000691805 -0.003156751 10 1 0.000584720 -0.000416758 0.002874159 11 1 0.001010710 0.000240121 -0.001888057 12 1 -0.001792492 0.000281755 -0.000751851 13 6 0.000916755 0.000719745 -0.015332710 14 8 -0.000823454 -0.001849853 0.017141334 15 1 -0.000454966 0.000098641 -0.000726269 16 35 0.000118519 0.009360672 -0.003094256 17 1 0.000033713 0.000725493 0.002444878 18 1 0.000262499 -0.000047861 -0.000479353 19 1 -0.000619062 -0.000431887 -0.000242467 20 1 -0.000417071 0.000146186 -0.000452173 ------------------------------------------------------------------- Cartesian Forces: Max 0.017141334 RMS 0.004344532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017235042 RMS 0.002928302 Search for a local minimum. Step number 1 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00806 0.01013 0.01013 0.01208 0.01509 Eigenvalues --- 0.01589 0.01862 0.01996 0.02099 0.02134 Eigenvalues --- 0.02265 0.02552 0.03040 0.04641 0.08085 Eigenvalues --- 0.10230 0.10763 0.12294 0.14161 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16363 0.22000 0.22378 0.23575 Eigenvalues --- 0.24410 0.24942 0.24984 0.25000 0.25000 Eigenvalues --- 0.33295 0.33866 0.34417 0.34653 0.34673 Eigenvalues --- 0.34944 0.35121 0.35145 0.35231 0.35444 Eigenvalues --- 0.36105 0.40483 0.41572 0.46896 0.50987 Eigenvalues --- 0.53071 0.58356 0.67736 0.95981 RFO step: Lambda=-2.50277417D-03 EMin= 8.05844664D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04308180 RMS(Int)= 0.00057863 Iteration 2 RMS(Cart)= 0.00097600 RMS(Int)= 0.00006309 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00006309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77218 0.00082 0.00000 0.00224 0.00224 2.77442 R2 2.04959 -0.00013 0.00000 -0.00037 -0.00037 2.04922 R3 2.05479 -0.00054 0.00000 -0.00154 -0.00154 2.05325 R4 2.05766 -0.00018 0.00000 -0.00051 -0.00051 2.05715 R5 2.45297 0.00190 0.00000 0.00280 0.00280 2.45577 R6 2.78755 0.00497 0.00000 0.01512 0.01516 2.80271 R7 2.68412 0.00126 0.00000 0.00351 0.00351 2.68763 R8 2.78684 0.00507 0.00000 0.01476 0.01479 2.80164 R9 3.77738 0.00970 0.00000 0.06734 0.06734 3.84472 R10 2.06209 -0.00252 0.00000 -0.00721 -0.00721 2.05489 R11 2.57637 -0.00853 0.00000 -0.01671 -0.01671 2.55966 R12 2.79932 -0.00076 0.00000 -0.00220 -0.00220 2.79711 R13 2.68983 0.00063 0.00000 0.00056 0.00052 2.69035 R14 2.05301 -0.00190 0.00000 -0.00536 -0.00536 2.04765 R15 2.61766 -0.00674 0.00000 -0.01428 -0.01432 2.60334 R16 2.05439 -0.00202 0.00000 -0.00569 -0.00569 2.04870 R17 2.52266 0.00201 0.00000 0.00342 0.00342 2.52608 R18 1.83587 -0.00242 0.00000 -0.00454 -0.00454 1.83133 R19 2.30293 -0.01724 0.00000 -0.01791 -0.01791 2.28502 R20 2.08537 -0.00081 0.00000 -0.00242 -0.00242 2.08295 A1 1.82081 0.00046 0.00000 0.00232 0.00231 1.82312 A2 1.90630 0.00051 0.00000 0.00341 0.00340 1.90970 A3 1.89943 0.00071 0.00000 0.00469 0.00468 1.90411 A4 1.94022 -0.00066 0.00000 -0.00467 -0.00467 1.93555 A5 1.93417 -0.00069 0.00000 -0.00475 -0.00475 1.92941 A6 1.95738 -0.00024 0.00000 -0.00043 -0.00045 1.95693 A7 2.11497 0.01101 0.00000 0.04361 0.04361 2.15858 A8 2.16888 0.00239 0.00000 0.00875 0.00858 2.17746 A9 2.01298 -0.00059 0.00000 -0.00316 -0.00333 2.00964 A10 2.10073 -0.00178 0.00000 -0.00466 -0.00468 2.09605 A11 2.03203 -0.00194 0.00000 -0.00513 -0.00519 2.02684 A12 1.75055 0.00145 0.00000 0.01746 0.01739 1.76794 A13 2.01398 0.00040 0.00000 -0.00699 -0.00724 2.00674 A14 1.83867 0.00185 0.00000 0.02085 0.02081 1.85948 A15 1.96277 0.00002 0.00000 -0.01125 -0.01145 1.95132 A16 1.82878 -0.00132 0.00000 -0.00728 -0.00716 1.82162 A17 2.09561 -0.00004 0.00000 -0.00074 -0.00073 2.09487 A18 2.03596 0.00204 0.00000 0.00840 0.00827 2.04423 A19 2.15162 -0.00200 0.00000 -0.00759 -0.00771 2.14391 A20 2.11184 0.00148 0.00000 0.00344 0.00344 2.11528 A21 2.09304 -0.00025 0.00000 0.00128 0.00125 2.09429 A22 2.07830 -0.00123 0.00000 -0.00477 -0.00480 2.07350 A23 2.13577 0.00156 0.00000 0.00418 0.00415 2.13992 A24 2.10159 -0.00157 0.00000 -0.00704 -0.00704 2.09454 A25 2.04561 0.00000 0.00000 0.00266 0.00265 2.04826 A26 2.06784 0.00051 0.00000 0.00227 0.00230 2.07014 A27 2.12249 -0.00031 0.00000 -0.00134 -0.00135 2.12114 A28 2.09093 -0.00021 0.00000 -0.00079 -0.00080 2.09013 A29 1.93617 0.00315 0.00000 0.01936 0.01936 1.95554 A30 2.11349 0.00102 0.00000 0.00456 0.00446 2.11796 A31 2.03234 -0.00020 0.00000 -0.00044 -0.00053 2.03181 A32 2.13731 -0.00083 0.00000 -0.00433 -0.00442 2.13289 D1 3.11250 -0.00006 0.00000 -0.00729 -0.00729 3.10521 D2 -1.09500 -0.00033 0.00000 -0.00982 -0.00983 -1.10483 D3 1.04714 0.00015 0.00000 -0.00524 -0.00523 1.04191 D4 0.13205 0.00006 0.00000 -0.00447 -0.00452 0.12753 D5 -3.04664 0.00060 0.00000 0.02427 0.02432 -3.02232 D6 -2.93833 0.00135 0.00000 0.03303 0.03307 -2.90526 D7 1.37265 -0.00095 0.00000 -0.00044 -0.00044 1.37221 D8 -0.58071 -0.00041 0.00000 0.00059 0.00067 -0.58004 D9 0.24213 0.00076 0.00000 0.00287 0.00284 0.24497 D10 -1.73008 -0.00155 0.00000 -0.03060 -0.03067 -1.76075 D11 2.59975 -0.00101 0.00000 -0.02957 -0.02955 2.57019 D12 2.99418 -0.00089 0.00000 -0.02056 -0.02046 2.97372 D13 -0.08062 -0.00072 0.00000 -0.02315 -0.02306 -0.10368 D14 -0.18295 -0.00028 0.00000 0.00728 0.00724 -0.17571 D15 3.02544 -0.00011 0.00000 0.00469 0.00464 3.03007 D16 -0.16512 -0.00112 0.00000 -0.01048 -0.01044 -0.17556 D17 2.97974 -0.00137 0.00000 -0.03328 -0.03335 2.94639 D18 1.75626 0.00089 0.00000 0.02140 0.02150 1.77776 D19 -1.38207 0.00064 0.00000 -0.00141 -0.00140 -1.38347 D20 -2.54490 0.00039 0.00000 0.01928 0.01924 -2.52567 D21 0.59995 0.00014 0.00000 -0.00352 -0.00367 0.59629 D22 0.03167 0.00057 0.00000 0.00678 0.00681 0.03848 D23 -3.11497 0.00030 0.00000 -0.00468 -0.00465 -3.11963 D24 -3.11341 0.00084 0.00000 0.03120 0.03110 -3.08231 D25 0.02313 0.00057 0.00000 0.01973 0.01964 0.04277 D26 -0.08580 -0.00018 0.00000 -0.01273 -0.01273 -0.09853 D27 3.06480 0.00014 0.00000 0.01255 0.01255 3.07735 D28 3.05918 -0.00044 0.00000 -0.03636 -0.03635 3.02282 D29 -0.07342 -0.00012 0.00000 -0.01107 -0.01107 -0.08449 D30 0.03607 0.00044 0.00000 0.00536 0.00533 0.04140 D31 -3.12869 -0.00005 0.00000 -0.00512 -0.00509 -3.13378 D32 -3.10052 0.00070 0.00000 0.01671 0.01665 -3.08387 D33 0.01791 0.00021 0.00000 0.00623 0.00622 0.02413 D34 0.04093 -0.00035 0.00000 -0.01174 -0.01173 0.02920 D35 3.11697 -0.00052 0.00000 -0.00922 -0.00920 3.10777 D36 -3.07820 0.00015 0.00000 -0.00145 -0.00145 -3.07965 D37 -0.00216 -0.00003 0.00000 0.00107 0.00109 -0.00107 D38 -0.04324 -0.00005 0.00000 0.00210 0.00210 -0.04113 D39 -3.11717 0.00009 0.00000 -0.00064 -0.00065 -3.11782 Item Value Threshold Converged? Maximum Force 0.017235 0.000450 NO RMS Force 0.002928 0.000300 NO Maximum Displacement 0.171830 0.001800 NO RMS Displacement 0.042757 0.001200 NO Predicted change in Energy=-1.276375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048758 -0.009452 -0.009148 2 8 0 0.013156 0.000904 1.457671 3 6 0 1.123844 0.025246 2.131893 4 6 0 2.470794 0.200865 1.536450 5 6 0 3.620574 -0.107561 2.420118 6 6 0 3.420427 -0.324169 3.742136 7 6 0 2.111653 -0.307889 4.302211 8 6 0 0.979858 -0.121723 3.539165 9 8 0 -0.224118 -0.155374 4.118989 10 1 0 -0.940235 -0.032862 3.477647 11 1 0 1.974262 -0.476499 5.364295 12 1 0 4.263504 -0.529400 4.391150 13 6 0 4.955926 -0.188307 1.786704 14 8 0 5.089075 -0.110391 0.587407 15 1 0 5.810082 -0.355872 2.462941 16 35 0 2.507133 2.210101 1.218667 17 1 0 2.595053 -0.231264 0.546369 18 1 0 -1.107746 -0.068237 -0.235010 19 1 0 0.379357 0.911513 -0.395277 20 1 0 0.470785 -0.890693 -0.381346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.468161 0.000000 3 C 2.441363 1.299537 0.000000 4 C 2.963317 2.467018 1.483129 0.000000 5 C 4.401699 3.735176 2.516818 1.482562 0.000000 6 C 5.119220 4.115088 2.826529 2.458152 1.354514 7 C 4.831589 3.548303 2.407702 2.835004 2.420588 8 C 3.696103 2.298297 1.422233 2.517503 2.868074 9 O 4.134436 2.676441 2.407940 3.749528 4.203582 10 H 3.599031 2.233920 2.464721 3.931666 4.682406 11 H 5.760610 4.397222 3.379849 3.918898 3.393322 12 H 6.182926 5.191530 3.907601 3.449117 2.115721 13 C 5.320144 4.957323 3.853520 2.527838 1.480169 14 O 5.173335 5.151185 4.257569 2.802313 2.348474 15 H 6.368456 5.894253 4.713351 3.509870 2.203960 16 Br 3.600906 3.340299 2.742456 2.034536 2.838097 17 H 2.710633 2.747829 2.178105 1.087399 2.139610 18 H 1.084401 2.031347 3.254376 4.002054 5.422939 19 H 1.086533 2.096838 2.779625 2.934399 4.412533 20 H 1.088596 2.094362 2.753507 2.978166 4.287501 6 7 8 9 10 6 C 0.000000 7 C 1.423670 0.000000 8 C 2.457348 1.377628 0.000000 9 O 3.667862 2.347905 1.336744 0.000000 10 H 4.378377 3.173258 1.923132 0.969099 0.000000 11 H 2.178531 1.084125 2.108508 2.546916 3.500078 12 H 1.083568 2.165050 3.416784 4.511399 5.306594 13 C 2.489966 3.798943 4.345650 5.680977 6.135811 14 O 3.575248 4.764851 5.059513 6.379977 6.686709 15 H 2.710682 4.130810 4.954206 6.260532 6.833795 16 Br 3.691141 4.000615 3.626939 4.633257 4.692358 17 H 3.301938 3.787597 3.402599 4.551603 4.596739 18 H 6.032208 5.568514 4.313392 4.443613 3.716603 19 H 5.281401 5.153076 4.111936 4.677716 4.199133 20 H 5.101415 4.996780 4.027515 4.612656 4.197461 11 12 13 14 15 11 H 0.000000 12 H 2.488059 0.000000 13 C 4.666104 2.716419 0.000000 14 O 5.714433 3.914791 1.209178 0.000000 15 H 4.811020 2.477903 1.102251 2.024287 0.000000 16 Br 4.968702 4.544706 3.474423 3.528398 4.363704 17 H 4.863941 4.201780 2.667208 2.497287 3.745022 18 H 6.404504 7.103827 6.392955 6.251299 7.430883 19 H 6.135387 6.330301 5.188028 4.918475 6.266454 20 H 5.953519 6.106715 5.030932 4.782881 6.073228 16 17 18 19 20 16 Br 0.000000 17 H 2.533768 0.000000 18 H 4.513464 3.787856 0.000000 19 H 2.969609 2.664947 1.788036 0.000000 20 H 4.040010 2.409982 1.785948 1.804577 0.000000 Stoichiometry C8H8BrO3(1+) Framework group C1[X(C8H8BrO3)] Deg. of freedom 54 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 -1.512856 -2.121421 1.556491 2 8 0 -1.953981 -0.959928 0.774290 3 6 0 -1.160082 -0.004395 0.392874 4 6 0 0.314549 -0.016494 0.550946 5 6 0 1.004282 1.279072 0.341742 6 6 0 0.325355 2.333535 -0.169995 7 6 0 -1.062631 2.240227 -0.472689 8 6 0 -1.802201 1.105030 -0.223248 9 8 0 -3.111095 1.093066 -0.494426 10 1 0 -3.524020 0.249088 -0.257047 11 1 0 -1.585487 3.094064 -0.888518 12 1 0 0.835055 3.274190 -0.341735 13 6 0 2.428355 1.357148 0.737745 14 8 0 2.975394 0.438801 1.302986 15 1 0 2.946702 2.305138 0.519594 16 35 0 0.870536 -1.224017 -0.989218 17 1 0 0.676935 -0.528110 1.439406 18 1 0 -2.419287 -2.690622 1.730615 19 1 0 -0.798642 -2.698181 0.975283 20 1 0 -1.091164 -1.776716 2.499039 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8305595 0.6256782 0.4733531 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 626 primitive gaussians, 424 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1022.5807727696 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 398 RedAO= T EigKep= 2.11D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Initial guess from the checkpoint file: "/scratch/webmo-13362/152152/Gau-3040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 0.014892 0.008686 0.000307 Ang= 1.98 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -3109.32598980 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0016 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 0.000375521 0.000469164 0.001080465 2 8 0.003195902 0.000534021 -0.000013189 3 6 -0.003033979 -0.001038114 -0.001550777 4 6 -0.000150634 0.000097623 0.000603399 5 6 -0.000860745 0.001776052 0.002133117 6 6 0.001774904 -0.000138778 -0.002406572 7 6 -0.003140138 0.000480351 0.000133334 8 6 0.000972473 0.000138738 0.001026268 9 8 -0.000693831 -0.000029259 0.000028019 10 1 0.000786587 -0.000137630 0.000212122 11 1 0.000266517 -0.000069954 0.000119984 12 1 -0.000106565 -0.000125254 0.000347258 13 6 0.000272286 -0.001555975 -0.005358646 14 8 0.000091307 0.000241500 0.003157239 15 1 0.000232988 0.000672986 0.000966364 16 35 -0.000636526 -0.002652080 -0.000460335 17 1 -0.000332155 0.000883652 -0.000836373 18 1 -0.000132245 -0.000013169 0.000469502 19 1 0.000648636 0.000436346 0.000153654 20 1 0.000469697 0.000029781 0.000195168 ------------------------------------------------------------------- Cartesian Forces: Max 0.005358646 RMS 0.001348511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004891713 RMS 0.001080468 Search for a local minimum. Step number 2 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.00D-03 DEPred=-1.28D-03 R= 7.87D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 5.0454D-01 4.2752D-01 Trust test= 7.87D-01 RLast= 1.43D-01 DXMaxT set to 4.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00806 0.01006 0.01037 0.01204 0.01479 Eigenvalues --- 0.01644 0.01867 0.01998 0.02099 0.02134 Eigenvalues --- 0.02267 0.02552 0.03074 0.04948 0.07673 Eigenvalues --- 0.10194 0.10740 0.12072 0.14737 0.15861 Eigenvalues --- 0.15993 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16228 0.16621 0.21851 0.22373 0.23580 Eigenvalues --- 0.24161 0.24572 0.24948 0.24995 0.28724 Eigenvalues --- 0.33289 0.34034 0.34596 0.34622 0.34872 Eigenvalues --- 0.34954 0.35104 0.35201 0.35264 0.35445 Eigenvalues --- 0.37196 0.40736 0.41537 0.45969 0.49910 Eigenvalues --- 0.52997 0.58327 0.69614 0.91285 RFO step: Lambda=-4.98714811D-04 EMin= 8.05554443D-03 Quartic linear search produced a step of -0.15777. Iteration 1 RMS(Cart)= 0.03270639 RMS(Int)= 0.00062994 Iteration 2 RMS(Cart)= 0.00079214 RMS(Int)= 0.00022863 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00022863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77442 -0.00198 -0.00035 -0.00381 -0.00417 2.77026 R2 2.04922 0.00004 0.00006 -0.00005 0.00001 2.04923 R3 2.05325 0.00057 0.00024 0.00080 0.00104 2.05429 R4 2.05715 0.00013 0.00008 0.00013 0.00021 2.05736 R5 2.45577 -0.00489 -0.00044 -0.00507 -0.00551 2.45025 R6 2.80271 -0.00121 -0.00239 0.00243 0.00004 2.80274 R7 2.68763 0.00037 -0.00055 0.00204 0.00149 2.68912 R8 2.80164 -0.00057 -0.00233 0.00384 0.00150 2.80314 R9 3.84472 -0.00256 -0.01062 0.00877 -0.00185 3.84286 R10 2.05489 0.00037 0.00114 -0.00168 -0.00054 2.05435 R11 2.55966 -0.00086 0.00264 -0.00741 -0.00477 2.55489 R12 2.79711 0.00111 0.00035 0.00192 0.00227 2.79938 R13 2.69035 0.00214 -0.00008 0.00454 0.00446 2.69481 R14 2.04765 0.00015 0.00085 -0.00156 -0.00072 2.04693 R15 2.60334 -0.00136 0.00226 -0.00743 -0.00516 2.59818 R16 2.04870 0.00009 0.00090 -0.00182 -0.00092 2.04778 R17 2.52608 0.00002 -0.00054 0.00126 0.00072 2.52680 R18 1.83133 -0.00075 0.00072 -0.00281 -0.00210 1.82923 R19 2.28502 -0.00310 0.00283 -0.00916 -0.00633 2.27868 R20 2.08295 0.00067 0.00038 0.00081 0.00120 2.08415 A1 1.82312 -0.00045 -0.00037 -0.00105 -0.00142 1.82170 A2 1.90970 -0.00054 -0.00054 -0.00194 -0.00248 1.90723 A3 1.90411 -0.00031 -0.00074 -0.00022 -0.00096 1.90315 A4 1.93555 0.00063 0.00074 0.00210 0.00284 1.93838 A5 1.92941 0.00059 0.00075 0.00203 0.00278 1.93220 A6 1.95693 0.00003 0.00007 -0.00100 -0.00093 1.95600 A7 2.15858 -0.00363 -0.00688 0.00338 -0.00350 2.15508 A8 2.17746 -0.00346 -0.00135 -0.00872 -0.01012 2.16734 A9 2.00964 0.00249 0.00053 0.00702 0.00750 2.01714 A10 2.09605 0.00097 0.00074 0.00157 0.00224 2.09829 A11 2.02684 0.00007 0.00082 0.00026 0.00107 2.02791 A12 1.76794 -0.00078 -0.00274 0.00084 -0.00190 1.76604 A13 2.00674 -0.00018 0.00114 -0.00168 -0.00051 2.00623 A14 1.85948 0.00091 -0.00328 0.01100 0.00774 1.86723 A15 1.95132 0.00068 0.00181 0.00306 0.00489 1.95620 A16 1.82162 -0.00089 0.00113 -0.01438 -0.01328 1.80834 A17 2.09487 -0.00033 0.00012 -0.00142 -0.00135 2.09352 A18 2.04423 0.00012 -0.00131 0.00326 0.00194 2.04616 A19 2.14391 0.00020 0.00122 -0.00221 -0.00102 2.14289 A20 2.11528 0.00028 -0.00054 0.00261 0.00206 2.11734 A21 2.09429 0.00021 -0.00020 0.00155 0.00136 2.09565 A22 2.07350 -0.00049 0.00076 -0.00423 -0.00347 2.07003 A23 2.13992 -0.00022 -0.00065 0.00124 0.00059 2.14051 A24 2.09454 -0.00019 0.00111 -0.00391 -0.00280 2.09174 A25 2.04826 0.00041 -0.00042 0.00267 0.00225 2.05051 A26 2.07014 -0.00070 -0.00036 -0.00100 -0.00136 2.06878 A27 2.12114 0.00038 0.00021 0.00065 0.00085 2.12199 A28 2.09013 0.00033 0.00013 0.00068 0.00081 2.09094 A29 1.95554 -0.00066 -0.00306 0.00345 0.00039 1.95593 A30 2.11796 0.00101 -0.00070 0.00612 0.00416 2.12212 A31 2.03181 -0.00110 0.00008 -0.00425 -0.00541 2.02640 A32 2.13289 0.00013 0.00070 0.00085 0.00029 2.13318 D1 3.10521 0.00001 0.00115 -0.00382 -0.00267 3.10255 D2 -1.10483 0.00023 0.00155 -0.00288 -0.00133 -1.10616 D3 1.04191 -0.00029 0.00083 -0.00551 -0.00469 1.03723 D4 0.12753 -0.00086 0.00071 -0.01817 -0.01746 0.11007 D5 -3.02232 -0.00138 -0.00384 -0.03616 -0.03999 -3.06231 D6 -2.90526 -0.00083 -0.00522 -0.03578 -0.04092 -2.94618 D7 1.37221 -0.00146 0.00007 -0.04963 -0.04950 1.32271 D8 -0.58004 0.00012 -0.00011 -0.03257 -0.03264 -0.61267 D9 0.24497 -0.00029 -0.00045 -0.01698 -0.01743 0.22754 D10 -1.76075 -0.00092 0.00484 -0.03083 -0.02601 -1.78676 D11 2.57019 0.00066 0.00466 -0.01376 -0.00914 2.56105 D12 2.97372 0.00066 0.00323 0.02815 0.03148 3.00520 D13 -0.10368 0.00055 0.00364 0.02212 0.02585 -0.07783 D14 -0.17571 0.00015 -0.00114 0.01101 0.00985 -0.16586 D15 3.03007 0.00004 -0.00073 0.00498 0.00422 3.03429 D16 -0.17556 0.00045 0.00165 0.01434 0.01598 -0.15958 D17 2.94639 0.00023 0.00526 -0.00605 -0.00080 2.94559 D18 1.77776 0.00011 -0.00339 0.02264 0.01925 1.79701 D19 -1.38347 -0.00011 0.00022 0.00225 0.00247 -1.38101 D20 -2.52567 -0.00009 -0.00304 0.01332 0.01030 -2.51536 D21 0.59629 -0.00032 0.00058 -0.00708 -0.00648 0.58981 D22 0.03848 -0.00020 -0.00107 -0.00545 -0.00654 0.03193 D23 -3.11963 -0.00021 0.00073 -0.01034 -0.00962 -3.12924 D24 -3.08231 0.00004 -0.00491 0.01609 0.01117 -3.07114 D25 0.04277 0.00003 -0.00310 0.01120 0.00810 0.05087 D26 -0.09853 0.00059 0.00201 0.04026 0.04225 -0.05628 D27 3.07735 -0.00062 -0.00198 -0.04746 -0.04940 3.02795 D28 3.02282 0.00035 0.00574 0.01926 0.02495 3.04777 D29 -0.08449 -0.00086 0.00175 -0.06846 -0.06670 -0.15118 D30 0.04140 -0.00007 -0.00084 -0.00127 -0.00212 0.03928 D31 -3.13378 -0.00001 0.00080 -0.00137 -0.00056 -3.13434 D32 -3.08387 -0.00007 -0.00263 0.00351 0.00087 -3.08300 D33 0.02413 0.00000 -0.00098 0.00340 0.00243 0.02656 D34 0.02920 0.00002 0.00185 -0.00157 0.00031 0.02951 D35 3.10777 0.00013 0.00145 0.00435 0.00585 3.11362 D36 -3.07965 -0.00003 0.00023 -0.00135 -0.00112 -3.08077 D37 -0.00107 0.00008 -0.00017 0.00457 0.00441 0.00334 D38 -0.04113 0.00010 -0.00033 0.00529 0.00497 -0.03616 D39 -3.11782 0.00003 0.00010 -0.00075 -0.00065 -3.11847 Item Value Threshold Converged? Maximum Force 0.004892 0.000450 NO RMS Force 0.001080 0.000300 NO Maximum Displacement 0.134765 0.001800 NO RMS Displacement 0.032743 0.001200 NO Predicted change in Energy=-2.895077D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039725 0.022293 -0.005915 2 8 0 0.012830 -0.006420 1.458818 3 6 0 1.119173 -0.003397 2.134996 4 6 0 2.463821 0.163795 1.531925 5 6 0 3.618864 -0.114776 2.419967 6 6 0 3.420707 -0.315388 3.742224 7 6 0 2.110691 -0.303679 4.305504 8 6 0 0.977815 -0.135619 3.544791 9 8 0 -0.224953 -0.166029 4.128168 10 1 0 -0.942587 -0.056773 3.487803 11 1 0 1.979789 -0.460480 5.369718 12 1 0 4.263922 -0.507598 4.394405 13 6 0 4.954727 -0.206125 1.786263 14 8 0 5.094591 -0.117747 0.591838 15 1 0 5.812151 -0.302383 2.473221 16 35 0 2.478220 2.160605 1.147352 17 1 0 2.585240 -0.286707 0.550029 18 1 0 -1.097619 -0.029957 -0.238447 19 1 0 0.393075 0.953630 -0.362355 20 1 0 0.483896 -0.848306 -0.397276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.465957 0.000000 3 C 2.434585 1.296619 0.000000 4 C 2.941551 2.457982 1.483148 0.000000 5 C 4.391921 3.733501 2.518347 1.483356 0.000000 6 C 5.112452 4.113761 2.824461 2.455742 1.351989 7 C 4.828962 3.548662 2.405074 2.834779 2.421883 8 C 3.697003 2.301992 1.423020 2.519820 2.870680 9 O 4.142513 2.684669 2.409535 3.752169 4.206603 10 H 3.609360 2.243243 2.466534 3.934174 4.685134 11 H 5.762720 4.401163 3.378315 3.918247 3.392213 12 H 6.177781 5.190436 3.904945 3.447451 2.113957 13 C 5.311180 4.956758 3.856707 2.531035 1.481370 14 O 5.170892 5.156388 4.265953 2.807842 2.349432 15 H 6.363646 5.894805 4.714640 3.509226 2.201940 16 Br 3.498922 3.297143 2.739590 2.033556 2.845694 17 H 2.700926 2.742581 2.177553 1.087113 2.143504 18 H 1.084408 2.028388 3.247784 3.981911 5.414755 19 H 1.087086 2.093551 2.771260 2.915498 4.391871 20 H 1.088708 2.091832 2.744057 2.943853 4.278195 6 7 8 9 10 6 C 0.000000 7 C 1.426031 0.000000 8 C 2.457442 1.374895 0.000000 9 O 3.669073 2.346408 1.337126 0.000000 10 H 4.378350 3.170505 1.922864 0.967989 0.000000 11 H 2.178539 1.083639 2.107095 2.547359 3.499266 12 H 1.083188 2.164692 3.414486 4.509718 5.304046 13 C 2.488160 3.800610 4.348934 5.684648 6.139696 14 O 3.572937 4.767550 5.066368 6.387919 6.696107 15 H 2.707313 4.130141 4.954481 6.261315 6.834924 16 Br 3.708393 4.022647 3.643016 4.648186 4.700680 17 H 3.299839 3.785376 3.402240 4.551355 4.596624 18 H 6.028472 5.569170 4.316419 4.455041 3.729570 19 H 5.255905 5.130296 4.098069 4.669090 4.198646 20 H 5.103363 5.005918 4.036306 4.631157 4.213694 11 12 13 14 15 11 H 0.000000 12 H 2.484093 0.000000 13 C 4.664344 2.714867 0.000000 14 O 5.713807 3.911714 1.205828 0.000000 15 H 4.806421 2.475899 1.102884 2.022025 0.000000 16 Br 4.994686 4.566332 3.484638 3.513527 4.351934 17 H 4.860676 4.200713 2.673805 2.515380 3.756576 18 H 6.411498 7.101942 6.384464 6.248243 7.427804 19 H 6.113431 6.304396 5.173999 4.915545 6.243753 20 H 5.970454 6.112682 5.016829 4.771852 6.076848 16 17 18 19 20 16 Br 0.000000 17 H 2.521424 0.000000 18 H 4.416517 3.775058 0.000000 19 H 2.843208 2.678894 1.790242 0.000000 20 H 3.926417 2.372431 1.787767 1.804562 0.000000 Stoichiometry C8H8BrO3(1+) Framework group C1[X(C8H8BrO3)] Deg. of freedom 54 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 -1.443098 -2.157184 1.499659 2 8 0 -1.927015 -0.981582 0.769718 3 6 0 -1.161120 -0.001057 0.404757 4 6 0 0.314453 0.003874 0.554373 5 6 0 0.991810 1.302772 0.321142 6 6 0 0.295914 2.345641 -0.184849 7 6 0 -1.097708 2.239254 -0.467804 8 6 0 -1.822894 1.100958 -0.205656 9 8 0 -3.134509 1.074326 -0.464238 10 1 0 -3.536408 0.228548 -0.219006 11 1 0 -1.630810 3.088167 -0.879417 12 1 0 0.791261 3.291615 -0.366677 13 6 0 2.418202 1.402692 0.708282 14 8 0 2.992422 0.488504 1.245453 15 1 0 2.933371 2.336146 0.426113 16 35 0 0.868664 -1.235382 -0.959710 17 1 0 0.686790 -0.497208 1.444371 18 1 0 -2.334100 -2.749045 1.677856 19 1 0 -0.732764 -2.697613 0.879079 20 1 0 -1.001122 -1.833929 2.440642 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8340918 0.6342253 0.4699388 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 626 primitive gaussians, 424 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1024.2488913445 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 398 RedAO= T EigKep= 2.06D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Initial guess from the checkpoint file: "/scratch/webmo-13362/152152/Gau-3040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.001989 -0.004114 -0.005793 Ang= 0.85 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -3109.32595046 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0016 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 -0.000352042 -0.000197366 0.000302550 2 8 0.000937936 -0.000328619 0.000825207 3 6 -0.001153036 0.001556216 -0.001457448 4 6 0.000758758 0.001175312 0.001316702 5 6 -0.001648559 -0.001878018 -0.001222398 6 6 0.000359576 -0.000353372 -0.000058484 7 6 -0.000506150 0.000312154 0.000461964 8 6 -0.000626500 -0.000652940 -0.000440033 9 8 0.000108309 -0.000096780 0.000350958 10 1 -0.000043567 0.000076796 -0.000470357 11 1 0.000090216 0.000142741 0.000459802 12 1 0.000241496 -0.000187424 0.000392812 13 6 0.001111900 0.008246634 0.000557669 14 8 -0.000199104 -0.002867418 -0.001788683 15 1 -0.000024040 -0.002868712 0.000608756 16 35 0.000806080 -0.001392303 0.000688483 17 1 -0.000051548 -0.000215789 -0.000595750 18 1 -0.000017985 -0.000167910 0.000098033 19 1 0.000047514 -0.000346585 0.000131200 20 1 0.000160746 0.000043384 -0.000160982 ------------------------------------------------------------------- Cartesian Forces: Max 0.008246634 RMS 0.001385882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002964277 RMS 0.000780926 Search for a local minimum. Step number 3 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 DE= 3.93D-05 DEPred=-2.90D-04 R=-1.36D-01 Trust test=-1.36D-01 RLast= 1.46D-01 DXMaxT set to 2.14D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52281. Iteration 1 RMS(Cart)= 0.01712806 RMS(Int)= 0.00017087 Iteration 2 RMS(Cart)= 0.00021647 RMS(Int)= 0.00005778 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77026 -0.00039 0.00218 0.00000 0.00218 2.77244 R2 2.04923 0.00001 -0.00001 0.00000 -0.00001 2.04923 R3 2.05429 -0.00032 -0.00055 0.00000 -0.00055 2.05375 R4 2.05736 0.00009 -0.00011 0.00000 -0.00011 2.05725 R5 2.45025 -0.00128 0.00288 0.00000 0.00288 2.45314 R6 2.80274 0.00040 -0.00002 0.00000 -0.00002 2.80272 R7 2.68912 -0.00005 -0.00078 0.00000 -0.00078 2.68834 R8 2.80314 -0.00137 -0.00078 0.00000 -0.00079 2.80235 R9 3.84286 -0.00149 0.00097 0.00000 0.00097 3.84383 R10 2.05435 0.00062 0.00028 0.00000 0.00028 2.05463 R11 2.55489 0.00086 0.00249 0.00000 0.00250 2.55738 R12 2.79938 0.00092 -0.00119 0.00000 -0.00119 2.79820 R13 2.69481 0.00087 -0.00233 0.00000 -0.00233 2.69248 R14 2.04693 0.00046 0.00038 0.00000 0.00038 2.04730 R15 2.59818 0.00048 0.00270 0.00000 0.00270 2.60088 R16 2.04778 0.00042 0.00048 0.00000 0.00048 2.04826 R17 2.52680 -0.00011 -0.00038 0.00000 -0.00038 2.52642 R18 1.82923 0.00035 0.00110 0.00000 0.00110 1.83033 R19 2.27868 0.00154 0.00331 0.00000 0.00331 2.28199 R20 2.08415 0.00061 -0.00063 0.00000 -0.00063 2.08352 A1 1.82170 -0.00012 0.00074 0.00000 0.00074 1.82245 A2 1.90723 -0.00010 0.00130 0.00000 0.00130 1.90852 A3 1.90315 0.00019 0.00050 0.00000 0.00050 1.90365 A4 1.93838 0.00022 -0.00148 0.00000 -0.00148 1.93690 A5 1.93220 0.00001 -0.00146 0.00000 -0.00146 1.93074 A6 1.95600 -0.00019 0.00049 0.00000 0.00049 1.95649 A7 2.15508 0.00067 0.00183 0.00000 0.00183 2.15691 A8 2.16734 0.00136 0.00529 0.00000 0.00531 2.17265 A9 2.01714 -0.00125 -0.00392 0.00000 -0.00390 2.01324 A10 2.09829 -0.00010 -0.00117 0.00000 -0.00115 2.09714 A11 2.02791 0.00045 -0.00056 0.00000 -0.00055 2.02735 A12 1.76604 0.00088 0.00099 0.00000 0.00099 1.76704 A13 2.00623 -0.00023 0.00027 0.00000 0.00027 2.00650 A14 1.86723 -0.00128 -0.00405 0.00000 -0.00405 1.86317 A15 1.95620 -0.00012 -0.00255 0.00000 -0.00255 1.95365 A16 1.80834 0.00026 0.00694 0.00000 0.00695 1.81528 A17 2.09352 0.00002 0.00071 0.00000 0.00072 2.09424 A18 2.04616 -0.00032 -0.00101 0.00000 -0.00100 2.04516 A19 2.14289 0.00030 0.00053 0.00000 0.00054 2.14343 A20 2.11734 -0.00012 -0.00108 0.00000 -0.00108 2.11626 A21 2.09565 0.00023 -0.00071 0.00000 -0.00071 2.09494 A22 2.07003 -0.00011 0.00181 0.00000 0.00181 2.07185 A23 2.14051 -0.00034 -0.00031 0.00000 -0.00031 2.14021 A24 2.09174 0.00003 0.00146 0.00000 0.00146 2.09321 A25 2.05051 0.00031 -0.00118 0.00000 -0.00118 2.04933 A26 2.06878 0.00011 0.00071 0.00000 0.00071 2.06949 A27 2.12199 -0.00042 -0.00044 0.00000 -0.00044 2.12155 A28 2.09094 0.00032 -0.00042 0.00000 -0.00042 2.09052 A29 1.95593 -0.00059 -0.00020 0.00000 -0.00020 1.95572 A30 2.12212 0.00030 -0.00218 0.00000 -0.00186 2.12026 A31 2.02640 -0.00043 0.00283 0.00000 0.00315 2.02954 A32 2.13318 0.00042 -0.00015 0.00000 0.00016 2.13334 D1 3.10255 -0.00013 0.00139 0.00000 0.00139 3.10394 D2 -1.10616 0.00001 0.00070 0.00000 0.00070 -1.10547 D3 1.03723 -0.00016 0.00245 0.00000 0.00245 1.03968 D4 0.11007 0.00031 0.00913 0.00000 0.00913 0.11920 D5 -3.06231 0.00077 0.02091 0.00000 0.02090 -3.04140 D6 -2.94618 0.00040 0.02140 0.00000 0.02137 -2.92481 D7 1.32271 0.00117 0.02588 0.00000 0.02586 1.34857 D8 -0.61267 0.00045 0.01706 0.00000 0.01705 -0.59562 D9 0.22754 -0.00006 0.00911 0.00000 0.00911 0.23666 D10 -1.78676 0.00071 0.01360 0.00000 0.01360 -1.77315 D11 2.56105 -0.00001 0.00478 0.00000 0.00479 2.56584 D12 3.00520 -0.00018 -0.01646 0.00000 -0.01649 2.98871 D13 -0.07783 -0.00029 -0.01352 0.00000 -0.01354 -0.09137 D14 -0.16586 0.00029 -0.00515 0.00000 -0.00515 -0.17100 D15 3.03429 0.00018 -0.00221 0.00000 -0.00220 3.03209 D16 -0.15958 -0.00008 -0.00836 0.00000 -0.00836 -0.16793 D17 2.94559 0.00003 0.00042 0.00000 0.00042 2.94602 D18 1.79701 0.00041 -0.01006 0.00000 -0.01007 1.78694 D19 -1.38101 0.00053 -0.00129 0.00000 -0.00129 -1.38230 D20 -2.51536 -0.00007 -0.00539 0.00000 -0.00539 -2.52075 D21 0.58981 0.00004 0.00339 0.00000 0.00339 0.59319 D22 0.03193 0.00005 0.00342 0.00000 0.00342 0.03536 D23 -3.12924 0.00004 0.00503 0.00000 0.00503 -3.12422 D24 -3.07114 -0.00006 -0.00584 0.00000 -0.00583 -3.07697 D25 0.05087 -0.00007 -0.00423 0.00000 -0.00423 0.04664 D26 -0.05628 -0.00296 -0.02209 0.00000 -0.02209 -0.07837 D27 3.02795 0.00259 0.02583 0.00000 0.02582 3.05377 D28 3.04777 -0.00285 -0.01305 0.00000 -0.01304 3.03473 D29 -0.15118 0.00270 0.03487 0.00000 0.03487 -0.11631 D30 0.03928 0.00012 0.00111 0.00000 0.00111 0.04039 D31 -3.13434 0.00004 0.00029 0.00000 0.00029 -3.13405 D32 -3.08300 0.00012 -0.00045 0.00000 -0.00045 -3.08345 D33 0.02656 0.00004 -0.00127 0.00000 -0.00127 0.02529 D34 0.02951 -0.00026 -0.00016 0.00000 -0.00017 0.02934 D35 3.11362 -0.00018 -0.00306 0.00000 -0.00307 3.11055 D36 -3.08077 -0.00018 0.00058 0.00000 0.00058 -3.08018 D37 0.00334 -0.00009 -0.00231 0.00000 -0.00231 0.00103 D38 -0.03616 0.00005 -0.00260 0.00000 -0.00260 -0.03877 D39 -3.11847 -0.00006 0.00034 0.00000 0.00034 -3.11813 Item Value Threshold Converged? Maximum Force 0.002964 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.070203 0.001800 NO RMS Displacement 0.017127 0.001200 NO Predicted change in Energy=-1.496660D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044665 0.005710 -0.007707 2 8 0 0.012936 -0.002633 1.458247 3 6 0 1.121623 0.011548 2.133369 4 6 0 2.467465 0.183166 1.534241 5 6 0 3.619790 -0.111016 2.420083 6 6 0 3.420603 -0.319965 3.742244 7 6 0 2.111227 -0.305870 4.303834 8 6 0 0.978898 -0.128376 3.541867 9 8 0 -0.224499 -0.160502 4.123395 10 1 0 -0.941351 -0.044336 3.482493 11 1 0 1.976941 -0.468846 5.366957 12 1 0 4.263756 -0.518972 4.392795 13 6 0 4.955376 -0.196826 1.786487 14 8 0 5.092042 -0.113942 0.589532 15 1 0 5.811510 -0.330493 2.468242 16 35 0 2.493345 2.186774 1.184502 17 1 0 2.590347 -0.257752 0.548020 18 1 0 -1.103157 -0.050008 -0.236666 19 1 0 0.385636 0.931760 -0.379731 20 1 0 0.476804 -0.870482 -0.389173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.467110 0.000000 3 C 2.438128 1.298144 0.000000 4 C 2.952946 2.462724 1.483138 0.000000 5 C 4.397274 3.734471 2.517551 1.482940 0.000000 6 C 5.116276 4.114552 2.825542 2.457009 1.353310 7 C 4.830563 3.548541 2.406447 2.834909 2.421208 8 C 3.696638 2.300079 1.422608 2.518621 2.869322 9 O 4.138354 2.680356 2.408703 3.750799 4.205030 10 H 3.603894 2.238297 2.465588 3.932871 4.683714 11 H 5.761867 4.399169 3.379118 3.918602 3.392796 12 H 6.180793 5.191112 3.906335 3.448332 2.114879 13 C 5.316066 4.957133 3.855049 2.529372 1.480742 14 O 5.172694 5.154064 4.261855 2.805201 2.349138 15 H 6.366957 5.895002 4.714252 3.509821 2.203208 16 Br 3.552450 3.319770 2.741091 2.034068 2.841721 17 H 2.705833 2.745295 2.177843 1.087262 2.141472 18 H 1.084404 2.029935 3.251231 3.992471 5.419250 19 H 1.086797 2.095270 2.775633 2.925353 4.402964 20 H 1.088649 2.093155 2.748998 2.961828 4.283348 6 7 8 9 10 6 C 0.000000 7 C 1.424797 0.000000 8 C 2.457393 1.376324 0.000000 9 O 3.668443 2.347191 1.336926 0.000000 10 H 4.378366 3.171945 1.923004 0.968569 0.000000 11 H 2.178535 1.083893 2.107834 2.547128 3.499692 12 H 1.083387 2.164880 3.415689 4.510600 5.305381 13 C 2.489112 3.799751 4.347231 5.682742 6.137677 14 O 3.574318 4.766354 5.063046 6.384040 6.691480 15 H 2.709175 4.130629 4.954559 6.261137 6.834598 16 Br 3.699404 4.011174 3.634644 4.640417 4.696355 17 H 3.300949 3.786556 3.402443 4.551496 4.596691 18 H 6.030672 5.569010 4.314905 4.449087 3.722681 19 H 5.269584 5.142487 4.105456 4.673696 4.198861 20 H 5.102709 5.001444 4.031860 4.621598 4.205173 11 12 13 14 15 11 H 0.000000 12 H 2.486167 0.000000 13 C 4.665279 2.715688 0.000000 14 O 5.714333 3.913428 1.207579 0.000000 15 H 4.808909 2.476888 1.102553 2.023383 0.000000 16 Br 4.981156 4.555059 3.479300 3.521436 4.358307 17 H 4.862404 4.201289 2.670370 2.506169 3.750792 18 H 6.408043 7.103210 6.389094 6.250375 7.430197 19 H 6.125224 6.318341 5.181576 4.917644 6.256544 20 H 5.961943 6.109974 5.024432 4.778142 6.075813 16 17 18 19 20 16 Br 0.000000 17 H 2.527890 0.000000 18 H 4.467409 3.781648 0.000000 19 H 2.909351 2.671406 1.789089 0.000000 20 H 3.986190 2.391826 1.786816 1.804570 0.000000 Stoichiometry C8H8BrO3(1+) Framework group C1[X(C8H8BrO3)] Deg. of freedom 54 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 -1.480071 -2.138554 1.529730 2 8 0 -1.941393 -0.969814 0.772340 3 6 0 -1.160561 -0.002433 0.398637 4 6 0 0.314558 -0.006800 0.552581 5 6 0 0.998757 1.290218 0.331834 6 6 0 0.311938 2.339339 -0.177158 7 6 0 -1.078834 2.240148 -0.470349 8 6 0 -1.811838 1.103643 -0.214754 9 8 0 -3.122091 1.085021 -0.479824 10 1 0 -3.529969 0.240277 -0.238640 11 1 0 -1.606401 3.091777 -0.884144 12 1 0 0.815044 3.282427 -0.353782 13 6 0 2.424031 1.378345 0.723525 14 8 0 2.984206 0.461891 1.275398 15 1 0 2.941433 2.319639 0.474761 16 35 0 0.869151 -1.229710 -0.975277 17 1 0 0.681637 -0.513496 1.441768 18 1 0 -2.379391 -2.718308 1.705915 19 1 0 -0.767664 -2.698342 0.929529 20 1 0 -1.048623 -1.804338 2.471701 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8322052 0.6297325 0.4716907 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 626 primitive gaussians, 424 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1023.3480702948 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 398 RedAO= T EigKep= 2.09D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/152152/Gau-3040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000949 -0.002006 -0.002638 Ang= 0.40 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001039 0.002108 0.003155 Ang= -0.45 deg. 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) = -3109.32612989 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0016 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 0.000065248 0.000162303 0.000727275 2 8 0.002133979 0.000111755 0.000387492 3 6 -0.002155163 0.000203965 -0.001503040 4 6 0.000296652 0.000605099 0.000952235 5 6 -0.001229774 0.000050359 0.000498438 6 6 0.001102849 -0.000243565 -0.001294503 7 6 -0.001886488 0.000392802 0.000285600 8 6 0.000216344 -0.000232440 0.000320319 9 8 -0.000312180 -0.000063024 0.000180178 10 1 0.000391996 -0.000031505 -0.000113120 11 1 0.000182933 0.000030517 0.000282252 12 1 0.000059219 -0.000154713 0.000368985 13 6 0.000770361 0.003105761 -0.002530466 14 8 -0.000103329 -0.001243097 0.000868760 15 1 0.000049667 -0.001003497 0.000759966 16 35 -0.000017550 -0.002105704 0.000068115 17 1 -0.000202197 0.000356356 -0.000724815 18 1 -0.000075426 -0.000083143 0.000290474 19 1 0.000391843 0.000106572 0.000150032 20 1 0.000321014 0.000035198 0.000025825 ------------------------------------------------------------------- Cartesian Forces: Max 0.003105761 RMS 0.000903105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003241069 RMS 0.000640076 Search for a local minimum. Step number 4 out of a maximum of 101 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 ITU= 0 -1 1 0 Eigenvalues --- 0.00798 0.00897 0.01064 0.01390 0.01599 Eigenvalues --- 0.01859 0.01995 0.02094 0.02133 0.02267 Eigenvalues --- 0.02543 0.02600 0.04363 0.05157 0.07581 Eigenvalues --- 0.10181 0.10746 0.12102 0.14977 0.15640 Eigenvalues --- 0.15994 0.15999 0.16000 0.16000 0.16012 Eigenvalues --- 0.16339 0.17102 0.21502 0.22359 0.23602 Eigenvalues --- 0.24178 0.24627 0.24983 0.25019 0.29735 Eigenvalues --- 0.33201 0.33940 0.34570 0.34878 0.34893 Eigenvalues --- 0.34954 0.35164 0.35268 0.35353 0.35445 Eigenvalues --- 0.36706 0.40233 0.41109 0.45416 0.49822 Eigenvalues --- 0.52974 0.58316 0.66908 0.90545 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.82923359D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01531 -0.01531 Iteration 1 RMS(Cart)= 0.03895837 RMS(Int)= 0.00106350 Iteration 2 RMS(Cart)= 0.00103742 RMS(Int)= 0.00035345 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00035345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77244 -0.00124 0.00003 -0.00609 -0.00605 2.76638 R2 2.04923 0.00002 0.00000 0.00001 0.00001 2.04924 R3 2.05375 0.00019 -0.00001 0.00111 0.00110 2.05485 R4 2.05725 0.00011 0.00000 0.00039 0.00038 2.05763 R5 2.45314 -0.00324 0.00004 -0.00831 -0.00826 2.44487 R6 2.80272 -0.00051 0.00000 0.00063 0.00062 2.80335 R7 2.68834 0.00015 -0.00001 0.00197 0.00195 2.69029 R8 2.80235 -0.00097 -0.00001 0.00054 0.00052 2.80288 R9 3.84383 -0.00208 0.00001 -0.00566 -0.00564 3.83819 R10 2.05463 0.00049 0.00000 -0.00011 -0.00011 2.05452 R11 2.55738 -0.00004 0.00004 -0.00608 -0.00603 2.55135 R12 2.79820 0.00099 -0.00002 0.00410 0.00408 2.80228 R13 2.69248 0.00154 -0.00004 0.00705 0.00702 2.69950 R14 2.04730 0.00030 0.00001 -0.00052 -0.00052 2.04679 R15 2.60088 -0.00048 0.00004 -0.00680 -0.00676 2.59412 R16 2.04826 0.00025 0.00001 -0.00085 -0.00084 2.04742 R17 2.52642 -0.00004 -0.00001 0.00096 0.00096 2.52738 R18 1.83033 -0.00023 0.00002 -0.00265 -0.00263 1.82770 R19 2.28199 -0.00095 0.00005 -0.00830 -0.00825 2.27375 R20 2.08352 0.00063 -0.00001 0.00232 0.00231 2.08583 A1 1.82245 -0.00028 0.00001 -0.00203 -0.00202 1.82042 A2 1.90852 -0.00036 0.00002 -0.00375 -0.00373 1.90479 A3 1.90365 -0.00007 0.00001 -0.00074 -0.00074 1.90292 A4 1.93690 0.00044 -0.00002 0.00450 0.00448 1.94138 A5 1.93074 0.00032 -0.00002 0.00376 0.00374 1.93448 A6 1.95649 -0.00007 0.00001 -0.00193 -0.00193 1.95455 A7 2.15691 -0.00179 0.00003 -0.00335 -0.00332 2.15359 A8 2.17265 -0.00132 0.00008 -0.01158 -0.01152 2.16114 A9 2.01324 0.00082 -0.00006 0.00842 0.00834 2.02158 A10 2.09714 0.00050 -0.00002 0.00287 0.00278 2.09992 A11 2.02735 0.00026 -0.00001 0.00194 0.00188 2.02923 A12 1.76704 -0.00009 0.00002 -0.00029 -0.00028 1.76675 A13 2.00650 -0.00020 0.00000 -0.00122 -0.00123 2.00527 A14 1.86317 -0.00003 -0.00006 0.00800 0.00795 1.87112 A15 1.95365 0.00030 -0.00004 0.00631 0.00627 1.95992 A16 1.81528 -0.00037 0.00011 -0.01736 -0.01726 1.79802 A17 2.09424 -0.00017 0.00001 -0.00197 -0.00203 2.09221 A18 2.04516 -0.00009 -0.00002 0.00235 0.00228 2.04744 A19 2.14343 0.00026 0.00001 -0.00087 -0.00092 2.14252 A20 2.11626 0.00009 -0.00002 0.00278 0.00276 2.11902 A21 2.09494 0.00022 -0.00001 0.00238 0.00237 2.09731 A22 2.07185 -0.00030 0.00003 -0.00520 -0.00517 2.06667 A23 2.14021 -0.00027 0.00000 0.00045 0.00044 2.14065 A24 2.09321 -0.00009 0.00002 -0.00415 -0.00413 2.08908 A25 2.04933 0.00036 -0.00002 0.00369 0.00367 2.05300 A26 2.06949 -0.00034 0.00001 -0.00167 -0.00170 2.06779 A27 2.12155 0.00001 -0.00001 0.00044 0.00044 2.12199 A28 2.09052 0.00034 -0.00001 0.00167 0.00167 2.09218 A29 1.95572 -0.00062 0.00000 -0.00060 -0.00061 1.95511 A30 2.12026 0.00057 -0.00003 0.00668 0.00471 2.12497 A31 2.02954 -0.00085 0.00005 -0.00810 -0.00999 2.01955 A32 2.13334 0.00030 0.00000 0.00239 0.00045 2.13379 D1 3.10394 -0.00005 0.00002 -0.00854 -0.00852 3.09542 D2 -1.10547 0.00014 0.00001 -0.00621 -0.00620 -1.11167 D3 1.03968 -0.00023 0.00004 -0.01147 -0.01143 1.02825 D4 0.11920 -0.00037 0.00014 -0.02482 -0.02470 0.09450 D5 -3.04140 -0.00044 0.00032 -0.04177 -0.04143 -3.08284 D6 -2.92481 -0.00027 0.00033 -0.04129 -0.04089 -2.96570 D7 1.34857 -0.00030 0.00040 -0.05159 -0.05113 1.29744 D8 -0.59562 0.00026 0.00026 -0.03060 -0.03031 -0.62593 D9 0.23666 -0.00019 0.00014 -0.02362 -0.02350 0.21316 D10 -1.77315 -0.00022 0.00021 -0.03392 -0.03374 -1.80689 D11 2.56584 0.00034 0.00007 -0.01293 -0.01291 2.55293 D12 2.98871 0.00031 -0.00025 0.03332 0.03316 3.02187 D13 -0.09137 0.00019 -0.00021 0.02498 0.02486 -0.06651 D14 -0.17100 0.00021 -0.00008 0.01699 0.01688 -0.15412 D15 3.03209 0.00009 -0.00003 0.00865 0.00859 3.04069 D16 -0.16793 0.00022 -0.00013 0.01993 0.01980 -0.14814 D17 2.94602 0.00015 0.00001 0.00035 0.00034 2.94635 D18 1.78694 0.00023 -0.00015 0.02580 0.02566 1.81260 D19 -1.38230 0.00016 -0.00002 0.00622 0.00620 -1.37610 D20 -2.52075 -0.00008 -0.00008 0.01286 0.01278 -2.50797 D21 0.59319 -0.00014 0.00005 -0.00672 -0.00668 0.58651 D22 0.03536 -0.00009 0.00005 -0.00897 -0.00892 0.02644 D23 -3.12422 -0.00010 0.00008 -0.01192 -0.01184 -3.13605 D24 -3.07697 -0.00002 -0.00009 0.01171 0.01159 -3.06538 D25 0.04664 -0.00002 -0.00006 0.00876 0.00868 0.05531 D26 -0.07837 -0.00110 -0.00034 -0.06956 -0.06979 -0.14816 D27 3.05377 0.00091 0.00040 0.04302 0.04334 3.09711 D28 3.03473 -0.00117 -0.00020 -0.08976 -0.08988 2.94486 D29 -0.11631 0.00084 0.00053 0.02282 0.02325 -0.09306 D30 0.04039 0.00001 0.00002 0.00108 0.00110 0.04149 D31 -3.13405 0.00002 0.00000 0.00074 0.00077 -3.13329 D32 -3.08345 0.00001 -0.00001 0.00392 0.00389 -3.07956 D33 0.02529 0.00002 -0.00002 0.00358 0.00356 0.02885 D34 0.02934 -0.00010 0.00000 -0.00517 -0.00514 0.02420 D35 3.11055 0.00001 -0.00005 0.00298 0.00297 3.11352 D36 -3.08018 -0.00010 0.00001 -0.00469 -0.00467 -3.08485 D37 0.00103 0.00000 -0.00004 0.00345 0.00343 0.00446 D38 -0.03877 0.00008 -0.00004 0.00699 0.00696 -0.03181 D39 -3.11813 -0.00002 0.00001 -0.00133 -0.00133 -3.11946 Item Value Threshold Converged? Maximum Force 0.003241 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.156381 0.001800 NO RMS Displacement 0.038985 0.001200 NO Predicted change in Energy=-2.321611D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031207 0.041809 -0.003062 2 8 0 0.014685 -0.014280 1.459049 3 6 0 1.116344 -0.013134 2.137422 4 6 0 2.459136 0.160773 1.531336 5 6 0 3.618621 -0.094183 2.420453 6 6 0 3.422261 -0.293278 3.741294 7 6 0 2.110461 -0.296373 4.306816 8 6 0 0.976399 -0.147199 3.547809 9 8 0 -0.226235 -0.190790 4.131331 10 1 0 -0.943992 -0.093118 3.490462 11 1 0 1.985477 -0.451203 5.371835 12 1 0 4.266015 -0.474750 4.395726 13 6 0 4.956559 -0.178221 1.786532 14 8 0 5.090717 -0.196695 0.590961 15 1 0 5.805195 -0.324933 2.476903 16 35 0 2.449257 2.148011 1.111714 17 1 0 2.581921 -0.295678 0.552260 18 1 0 -1.087219 -0.023995 -0.240665 19 1 0 0.389378 0.987357 -0.336894 20 1 0 0.510854 -0.811181 -0.408252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.463907 0.000000 3 C 2.429314 1.293771 0.000000 4 C 2.927515 2.451777 1.483467 0.000000 5 C 4.383283 3.730822 2.519537 1.483218 0.000000 6 C 5.104796 4.110725 2.822790 2.453098 1.350118 7 C 4.824537 3.547059 2.403074 2.834404 2.423591 8 C 3.695900 2.303362 1.423639 2.521809 2.873165 9 O 4.145522 2.688920 2.410343 3.754303 4.209436 10 H 3.613322 2.247647 2.466192 3.934962 4.686402 11 H 5.761910 4.402819 3.377681 3.917691 3.391943 12 H 6.171085 5.187476 3.903006 3.445785 2.113210 13 C 5.303666 4.955425 3.859744 2.533211 1.482901 14 O 5.161769 5.152956 4.268592 2.817322 2.350451 15 H 6.352032 5.887490 4.711453 3.510856 2.199440 16 Br 3.439697 3.274643 2.738482 2.031082 2.847392 17 H 2.692716 2.737180 2.177265 1.087204 2.146041 18 H 1.084410 2.025664 3.242083 3.968723 5.406607 19 H 1.087381 2.090235 2.766171 2.908165 4.381860 20 H 1.088853 2.089988 2.735682 2.915905 4.263083 6 7 8 9 10 6 C 0.000000 7 C 1.428511 0.000000 8 C 2.457848 1.372749 0.000000 9 O 3.670716 2.345653 1.337433 0.000000 10 H 4.378031 3.168190 1.922009 0.967176 0.000000 11 H 2.178979 1.083448 2.106592 2.549183 3.499940 12 H 1.083113 2.164749 3.412891 4.508974 5.301823 13 C 2.487650 3.803428 4.352554 5.688549 6.142241 14 O 3.566185 4.764393 5.066854 6.387820 6.695936 15 H 2.697788 4.123161 4.949313 6.255659 6.828804 16 Br 3.717704 4.037137 3.656755 4.663297 4.711183 17 H 3.297896 3.784041 3.401920 4.550439 4.594141 18 H 6.021954 5.565871 4.315812 4.459088 3.734515 19 H 5.241186 5.116066 4.089343 4.661765 4.194516 20 H 5.095415 5.005561 4.038319 4.640690 4.222815 11 12 13 14 15 11 H 0.000000 12 H 2.480765 0.000000 13 C 4.664359 2.715267 0.000000 14 O 5.706492 3.903036 1.203216 0.000000 15 H 4.794457 2.464428 1.103775 2.020816 0.000000 16 Br 5.011950 4.578671 3.486158 3.570174 4.386515 17 H 4.858831 4.200056 2.678829 2.511046 3.754277 18 H 6.412809 7.096225 6.376563 6.236050 7.414924 19 H 6.099719 6.289973 5.169782 4.936140 6.242646 20 H 5.976078 6.106769 4.998200 4.727702 6.049017 16 17 18 19 20 16 Br 0.000000 17 H 2.510419 0.000000 18 H 4.364997 3.763659 0.000000 19 H 2.772847 2.691472 1.792326 0.000000 20 H 3.850262 2.340437 1.789296 1.804047 0.000000 Stoichiometry C8H8BrO3(1+) Framework group C1[X(C8H8BrO3)] Deg. of freedom 54 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 -1.403432 -2.158262 1.484108 2 8 0 -1.909830 -0.977691 0.782084 3 6 0 -1.157358 0.006853 0.410193 4 6 0 0.320135 0.012935 0.543064 5 6 0 0.997344 1.306409 0.281819 6 6 0 0.294475 2.344218 -0.219924 7 6 0 -1.106319 2.238658 -0.479302 8 6 0 -1.829035 1.106852 -0.194454 9 8 0 -3.145179 1.079879 -0.430601 10 1 0 -3.543000 0.237435 -0.170880 11 1 0 -1.641621 3.086640 -0.889470 12 1 0 0.785351 3.289316 -0.417318 13 6 0 2.429870 1.411017 0.650496 14 8 0 2.987352 0.547589 1.276143 15 1 0 2.918825 2.369583 0.404741 16 35 0 0.856493 -1.257975 -0.947710 17 1 0 0.701534 -0.479772 1.434011 18 1 0 -2.289044 -2.751056 1.684685 19 1 0 -0.712349 -2.690109 0.834538 20 1 0 -0.929767 -1.843218 2.412541 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8293230 0.6382593 0.4684348 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 626 primitive gaussians, 424 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1024.5854002557 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 398 RedAO= T EigKep= 1.99D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Initial guess from the checkpoint file: "/scratch/webmo-13362/152152/Gau-3040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.005544 -0.005209 -0.004332 Ang= 1.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -3109.32567654 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0015 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 -0.000857140 -0.000548509 -0.000484310 2 8 -0.001250113 -0.000727409 0.001171508 3 6 0.001085013 0.001978014 -0.000834144 4 6 0.000608960 0.001932681 0.001516706 5 6 -0.001634094 0.003164026 -0.002755445 6 6 -0.000545909 -0.000418883 0.001820367 7 6 0.001803217 -0.000653711 0.000372925 8 6 -0.001716564 -0.000674487 -0.001564029 9 8 0.000655384 -0.000098660 0.000616834 10 1 -0.000732798 0.000213347 -0.000877413 11 1 -0.000060331 0.000299887 0.000580144 12 1 0.000457541 0.000210554 0.000364819 13 6 -0.000473399 -0.009311487 0.004102433 14 8 0.000389295 0.003393344 -0.005006872 15 1 0.000569656 0.003232743 0.000518315 16 35 0.002014131 0.000193307 0.001282981 17 1 0.000177898 -0.001140848 -0.000164618 18 1 0.000087882 -0.000228294 -0.000248537 19 1 -0.000464932 -0.000864600 -0.000042309 20 1 -0.000113695 0.000048986 -0.000369355 ------------------------------------------------------------------- Cartesian Forces: Max 0.009311487 RMS 0.001886435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004969391 RMS 0.001434256 Search for a local minimum. Step number 5 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 DE= 4.53D-04 DEPred=-2.32D-04 R=-1.95D+00 Trust test=-1.95D+00 RLast= 1.74D-01 DXMaxT set to 1.07D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.74063. Iteration 1 RMS(Cart)= 0.02882522 RMS(Int)= 0.00054737 Iteration 2 RMS(Cart)= 0.00056770 RMS(Int)= 0.00006764 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00006764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76638 0.00112 0.00448 0.00000 0.00448 2.77087 R2 2.04924 -0.00002 -0.00001 0.00000 -0.00001 2.04923 R3 2.05485 -0.00091 -0.00082 0.00000 -0.00082 2.05404 R4 2.05763 0.00003 -0.00028 0.00000 -0.00028 2.05735 R5 2.44487 0.00220 0.00612 0.00000 0.00612 2.45099 R6 2.80335 0.00135 -0.00046 0.00000 -0.00046 2.80289 R7 2.69029 -0.00034 -0.00144 0.00000 -0.00144 2.68885 R8 2.80288 -0.00156 -0.00039 0.00000 -0.00039 2.80249 R9 3.83819 -0.00008 0.00418 0.00000 0.00418 3.84237 R10 2.05452 0.00064 0.00008 0.00000 0.00008 2.05460 R11 2.55135 0.00174 0.00447 0.00000 0.00447 2.55582 R12 2.80228 0.00076 -0.00302 0.00000 -0.00302 2.79925 R13 2.69950 -0.00048 -0.00520 0.00000 -0.00520 2.69429 R14 2.04679 0.00054 0.00038 0.00000 0.00038 2.04717 R15 2.59412 0.00194 0.00500 0.00000 0.00500 2.59912 R16 2.04742 0.00053 0.00062 0.00000 0.00062 2.04804 R17 2.52738 -0.00005 -0.00071 0.00000 -0.00071 2.52667 R18 1.82770 0.00114 0.00195 0.00000 0.00195 1.82965 R19 2.27375 0.00497 0.00611 0.00000 0.00611 2.27986 R20 2.08583 0.00033 -0.00171 0.00000 -0.00171 2.08412 A1 1.82042 0.00019 0.00150 0.00000 0.00150 1.82192 A2 1.90479 0.00043 0.00276 0.00000 0.00276 1.90756 A3 1.90292 0.00045 0.00055 0.00000 0.00055 1.90346 A4 1.94138 -0.00022 -0.00332 0.00000 -0.00332 1.93806 A5 1.93448 -0.00046 -0.00277 0.00000 -0.00277 1.93171 A6 1.95455 -0.00032 0.00143 0.00000 0.00143 1.95598 A7 2.15359 0.00404 0.00246 0.00000 0.00246 2.15605 A8 2.16114 0.00468 0.00853 0.00000 0.00853 2.16967 A9 2.02158 -0.00366 -0.00617 0.00000 -0.00617 2.01541 A10 2.09992 -0.00098 -0.00206 0.00000 -0.00205 2.09787 A11 2.02923 0.00059 -0.00139 0.00000 -0.00138 2.02785 A12 1.76675 0.00257 0.00021 0.00000 0.00021 1.76696 A13 2.00527 -0.00038 0.00091 0.00000 0.00091 2.00619 A14 1.87112 -0.00306 -0.00589 0.00000 -0.00589 1.86523 A15 1.95992 -0.00067 -0.00464 0.00000 -0.00464 1.95528 A16 1.79802 0.00110 0.01279 0.00000 0.01279 1.81081 A17 2.09221 0.00052 0.00150 0.00000 0.00152 2.09373 A18 2.04744 -0.00060 -0.00169 0.00000 -0.00168 2.04576 A19 2.14252 0.00008 0.00068 0.00000 0.00069 2.14321 A20 2.11902 -0.00062 -0.00204 0.00000 -0.00204 2.11698 A21 2.09731 0.00029 -0.00175 0.00000 -0.00175 2.09555 A22 2.06667 0.00032 0.00383 0.00000 0.00383 2.07050 A23 2.14065 -0.00024 -0.00033 0.00000 -0.00033 2.14032 A24 2.08908 0.00013 0.00306 0.00000 0.00305 2.09213 A25 2.05300 0.00011 -0.00272 0.00000 -0.00272 2.05028 A26 2.06779 0.00070 0.00126 0.00000 0.00126 2.06906 A27 2.12199 -0.00083 -0.00032 0.00000 -0.00032 2.12166 A28 2.09218 0.00014 -0.00123 0.00000 -0.00123 2.09095 A29 1.95511 -0.00031 0.00045 0.00000 0.00045 1.95556 A30 2.12497 -0.00034 -0.00349 0.00000 -0.00312 2.12185 A31 2.01955 0.00043 0.00740 0.00000 0.00777 2.02732 A32 2.13379 0.00051 -0.00033 0.00000 0.00004 2.13383 D1 3.09542 -0.00025 0.00631 0.00000 0.00631 3.10173 D2 -1.11167 -0.00019 0.00459 0.00000 0.00459 -1.10708 D3 1.02825 -0.00003 0.00846 0.00000 0.00846 1.03671 D4 0.09450 0.00118 0.01830 0.00000 0.01830 0.11280 D5 -3.08284 0.00215 0.03069 0.00000 0.03068 -3.05215 D6 -2.96570 0.00118 0.03029 0.00000 0.03028 -2.93543 D7 1.29744 0.00294 0.03787 0.00000 0.03786 1.33530 D8 -0.62593 0.00035 0.02245 0.00000 0.02244 -0.60349 D9 0.21316 0.00021 0.01740 0.00000 0.01740 0.23056 D10 -1.80689 0.00198 0.02499 0.00000 0.02499 -1.78190 D11 2.55293 -0.00061 0.00956 0.00000 0.00957 2.56250 D12 3.02187 -0.00080 -0.02456 0.00000 -0.02457 2.99730 D13 -0.06651 -0.00086 -0.01842 0.00000 -0.01843 -0.08494 D14 -0.15412 0.00025 -0.01251 0.00000 -0.01250 -0.16662 D15 3.04069 0.00019 -0.00636 0.00000 -0.00636 3.03433 D16 -0.14814 -0.00063 -0.01466 0.00000 -0.01466 -0.16280 D17 2.94635 -0.00060 -0.00025 0.00000 -0.00024 2.94611 D18 1.81260 0.00085 -0.01900 0.00000 -0.01900 1.79359 D19 -1.37610 0.00088 -0.00459 0.00000 -0.00459 -1.38069 D20 -2.50797 0.00007 -0.00946 0.00000 -0.00946 -2.51744 D21 0.58651 0.00011 0.00495 0.00000 0.00495 0.59146 D22 0.02644 0.00043 0.00661 0.00000 0.00661 0.03304 D23 -3.13605 0.00036 0.00877 0.00000 0.00877 -3.12729 D24 -3.06538 0.00042 -0.00858 0.00000 -0.00858 -3.07396 D25 0.05531 0.00035 -0.00643 0.00000 -0.00642 0.04889 D26 -0.14816 0.00330 0.05169 0.00000 0.05169 -0.09648 D27 3.09711 -0.00310 -0.03210 0.00000 -0.03210 3.06501 D28 2.94486 0.00335 0.06656 0.00000 0.06656 3.01142 D29 -0.09306 -0.00306 -0.01722 0.00000 -0.01722 -0.11027 D30 0.04149 0.00005 -0.00082 0.00000 -0.00082 0.04068 D31 -3.13329 0.00002 -0.00057 0.00000 -0.00057 -3.13386 D32 -3.07956 0.00011 -0.00288 0.00000 -0.00288 -3.08244 D33 0.02885 0.00009 -0.00264 0.00000 -0.00264 0.02621 D34 0.02420 -0.00030 0.00380 0.00000 0.00380 0.02800 D35 3.11352 -0.00028 -0.00220 0.00000 -0.00221 3.11131 D36 -3.08485 -0.00028 0.00346 0.00000 0.00346 -3.08140 D37 0.00446 -0.00025 -0.00254 0.00000 -0.00255 0.00191 D38 -0.03181 -0.00003 -0.00515 0.00000 -0.00515 -0.03696 D39 -3.11946 -0.00010 0.00099 0.00000 0.00099 -3.11847 Item Value Threshold Converged? Maximum Force 0.004969 0.000450 NO RMS Force 0.001434 0.000300 NO Maximum Displacement 0.115558 0.001800 NO RMS Displacement 0.028868 0.001200 NO Predicted change in Energy=-7.641072D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041194 0.015077 -0.006616 2 8 0 0.013357 -0.005684 1.458501 3 6 0 1.120225 0.005126 2.134489 4 6 0 2.465282 0.177350 1.533562 5 6 0 3.619524 -0.106666 2.420347 6 6 0 3.421055 -0.313040 3.742174 7 6 0 2.111008 -0.303400 4.304733 8 6 0 0.978196 -0.133273 3.543479 9 8 0 -0.225030 -0.168382 4.125491 10 1 0 -0.942134 -0.057025 3.484563 11 1 0 1.979124 -0.464281 5.368358 12 1 0 4.264374 -0.507491 4.393768 13 6 0 4.955724 -0.192025 1.786677 14 8 0 5.091749 -0.135544 0.589253 15 1 0 5.810181 -0.329060 2.470378 16 35 0 2.481879 2.177005 1.165612 17 1 0 2.588128 -0.267607 0.549169 18 1 0 -1.099075 -0.043298 -0.237737 19 1 0 0.386616 0.946347 -0.368794 20 1 0 0.485637 -0.855189 -0.394377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.466279 0.000000 3 C 2.435842 1.297010 0.000000 4 C 2.946338 2.459893 1.483224 0.000000 5 C 4.393840 3.733602 2.518076 1.483012 0.000000 6 C 5.113536 4.113641 2.824836 2.456003 1.352481 7 C 4.829196 3.548213 2.405577 2.834788 2.421824 8 C 3.696530 2.300940 1.422876 2.519460 2.870321 9 O 4.140260 2.682561 2.409129 3.751720 4.206176 10 H 3.606275 2.240653 2.465743 3.933424 4.684415 11 H 5.762102 4.400175 3.378751 3.918380 3.392575 12 H 6.178541 5.190255 3.905482 3.447683 2.114446 13 C 5.313001 4.956754 3.856280 2.530376 1.481302 14 O 5.169609 5.153885 4.263865 2.808549 2.349721 15 H 6.363373 5.893355 4.713829 3.510330 2.202485 16 Br 3.523343 3.308099 2.740417 2.033294 2.843193 17 H 2.702247 2.743161 2.177697 1.087247 2.142659 18 H 1.084406 2.028828 3.248860 3.986330 5.416143 19 H 1.086949 2.093965 2.773176 2.920816 4.397708 20 H 1.088702 2.092334 2.745543 2.949928 4.278341 6 7 8 9 10 6 C 0.000000 7 C 1.425759 0.000000 8 C 2.457510 1.375397 0.000000 9 O 3.669032 2.346792 1.337058 0.000000 10 H 4.378279 3.170971 1.922746 0.968208 0.000000 11 H 2.178650 1.083778 2.107513 2.547660 3.499756 12 H 1.083316 2.164847 3.414966 4.510179 5.304460 13 C 2.488738 3.800713 4.348624 5.684261 6.138874 14 O 3.572622 4.766318 5.064462 6.385467 6.693036 15 H 2.706592 4.129091 4.953580 6.260111 6.833471 16 Br 3.704193 4.017964 3.640426 4.646405 4.700244 17 H 3.300168 3.785920 3.402325 4.551239 4.596045 18 H 6.028601 5.568332 4.315176 4.451669 3.725633 19 H 5.262502 5.135879 4.101392 4.670687 4.197701 20 H 5.101142 5.002793 4.033668 4.626657 4.209723 11 12 13 14 15 11 H 0.000000 12 H 2.484765 0.000000 13 C 4.665052 2.715587 0.000000 14 O 5.712823 3.911167 1.206448 0.000000 15 H 4.805577 2.474023 1.102870 2.022924 0.000000 16 Br 4.989212 4.561228 3.481082 3.534331 4.365818 17 H 4.861497 4.200986 2.672573 2.507422 3.751858 18 H 6.409434 7.101612 6.385997 6.246497 7.426530 19 H 6.118894 6.311311 5.178676 4.922054 6.253208 20 H 5.965939 6.109507 5.017813 4.764628 6.069134 16 17 18 19 20 16 Br 0.000000 17 H 2.523374 0.000000 18 H 4.440987 3.776903 0.000000 19 H 2.873856 2.676377 1.789930 0.000000 20 H 3.951296 2.378234 1.787460 1.804436 0.000000 Stoichiometry C8H8BrO3(1+) Framework group C1[X(C8H8BrO3)] Deg. of freedom 54 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 -1.459909 -2.143818 1.518388 2 8 0 -1.933172 -0.971786 0.775195 3 6 0 -1.159716 0.000094 0.401763 4 6 0 0.316071 -0.001573 0.550098 5 6 0 0.998552 1.294577 0.318705 6 6 0 0.307498 2.340749 -0.188418 7 6 0 -1.085984 2.239883 -0.472713 8 6 0 -1.816369 1.104582 -0.209375 9 8 0 -3.128245 1.083782 -0.466809 10 1 0 -3.533539 0.239626 -0.220713 11 1 0 -1.615604 3.090559 -0.885541 12 1 0 0.807469 3.284374 -0.370554 13 6 0 2.425797 1.386979 0.704304 14 8 0 2.985488 0.483810 1.275747 15 1 0 2.936171 2.332671 0.456296 16 35 0 0.865610 -1.237138 -0.968345 17 1 0 0.686955 -0.504631 1.439752 18 1 0 -2.355797 -2.726881 1.701031 19 1 0 -0.752828 -2.696486 0.905157 20 1 0 -1.017390 -1.814694 2.457072 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8314202 0.6319062 0.4708309 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 626 primitive gaussians, 424 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1023.6396065632 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 398 RedAO= T EigKep= 2.06D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/152152/Gau-3040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001449 -0.001406 -0.001107 Ang= 0.26 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.004094 0.003803 0.003225 Ang= -0.74 deg. 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) = -3109.32619201 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0016 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 -0.000137136 -0.000013669 0.000432405 2 8 0.001275986 -0.000104858 0.000595082 3 6 -0.001326494 0.000669855 -0.001337450 4 6 0.000386655 0.000948438 0.001097799 5 6 -0.001302573 0.000866136 -0.000327897 6 6 0.000668848 -0.000285587 -0.000487623 7 6 -0.000933500 0.000107046 0.000305253 8 6 -0.000280078 -0.000336327 -0.000170981 9 8 -0.000060043 -0.000076066 0.000290341 10 1 0.000102000 0.000037452 -0.000310749 11 1 0.000120264 0.000100297 0.000359745 12 1 0.000163095 -0.000060451 0.000368184 13 6 0.000476564 -0.000195334 -0.000996920 14 8 -0.000002391 0.000043113 -0.000504934 15 1 0.000137312 0.000094410 0.000717832 16 35 0.000455375 -0.001559288 0.000367500 17 1 -0.000108406 -0.000031340 -0.000583470 18 1 -0.000031122 -0.000118120 0.000149147 19 1 0.000186143 -0.000123751 0.000111138 20 1 0.000209501 0.000038044 -0.000074404 ------------------------------------------------------------------- Cartesian Forces: Max 0.001559288 RMS 0.000560157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001906649 RMS 0.000402647 Search for a local minimum. Step number 6 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00796 0.00980 0.01259 0.01506 0.01821 Eigenvalues --- 0.01902 0.02006 0.02094 0.02134 0.02267 Eigenvalues --- 0.02552 0.03437 0.05008 0.07309 0.07588 Eigenvalues --- 0.10175 0.10750 0.12138 0.14929 0.15397 Eigenvalues --- 0.15993 0.15999 0.16000 0.16002 0.16015 Eigenvalues --- 0.16206 0.17413 0.21681 0.22369 0.23611 Eigenvalues --- 0.24342 0.24694 0.24982 0.25069 0.31615 Eigenvalues --- 0.33044 0.33829 0.34528 0.34832 0.34887 Eigenvalues --- 0.34952 0.35176 0.35279 0.35400 0.35444 Eigenvalues --- 0.37888 0.40057 0.41215 0.45914 0.50063 Eigenvalues --- 0.53056 0.58310 0.66667 0.91723 RFO step: Lambda=-7.12558848D-05 EMin= 7.95811943D-03 Quartic linear search produced a step of -0.00391. Iteration 1 RMS(Cart)= 0.00681474 RMS(Int)= 0.00003319 Iteration 2 RMS(Cart)= 0.00003744 RMS(Int)= 0.00000432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77087 -0.00064 0.00001 -0.00227 -0.00226 2.76860 R2 2.04923 0.00001 0.00000 0.00002 0.00002 2.04925 R3 2.05404 -0.00007 0.00000 -0.00011 -0.00011 2.05393 R4 2.05735 0.00009 0.00000 0.00028 0.00028 2.05763 R5 2.45099 -0.00191 0.00001 -0.00346 -0.00345 2.44754 R6 2.80289 -0.00010 0.00000 -0.00011 -0.00011 2.80278 R7 2.68885 0.00001 0.00000 0.00022 0.00022 2.68907 R8 2.80249 -0.00113 0.00000 -0.00299 -0.00299 2.79950 R9 3.84237 -0.00159 0.00001 -0.01028 -0.01027 3.83210 R10 2.05460 0.00053 0.00000 0.00134 0.00134 2.05594 R11 2.55582 0.00043 0.00001 -0.00002 -0.00002 2.55580 R12 2.79925 0.00090 0.00000 0.00287 0.00286 2.80212 R13 2.69429 0.00103 -0.00001 0.00321 0.00320 2.69750 R14 2.04717 0.00036 0.00000 0.00085 0.00085 2.04802 R15 2.59912 0.00015 0.00001 -0.00046 -0.00046 2.59867 R16 2.04804 0.00032 0.00000 0.00071 0.00071 2.04876 R17 2.52667 -0.00005 0.00000 0.00007 0.00007 2.52674 R18 1.82965 0.00013 0.00000 -0.00009 -0.00009 1.82956 R19 2.27986 0.00051 0.00001 -0.00055 -0.00055 2.27931 R20 2.08412 0.00054 0.00000 0.00173 0.00173 2.08585 A1 1.82192 -0.00015 0.00000 -0.00080 -0.00080 1.82112 A2 1.90756 -0.00018 0.00000 -0.00149 -0.00148 1.90607 A3 1.90346 0.00006 0.00000 0.00020 0.00020 1.90366 A4 1.93806 0.00027 0.00000 0.00235 0.00234 1.94040 A5 1.93171 0.00012 0.00000 0.00123 0.00123 1.93294 A6 1.95598 -0.00013 0.00000 -0.00150 -0.00150 1.95448 A7 2.15605 -0.00047 0.00000 -0.00145 -0.00144 2.15460 A8 2.16967 0.00010 0.00001 -0.00042 -0.00043 2.16924 A9 2.01541 -0.00025 -0.00001 -0.00001 -0.00004 2.01537 A10 2.09787 0.00015 0.00000 0.00067 0.00065 2.09853 A11 2.02785 0.00034 0.00000 0.00142 0.00142 2.02927 A12 1.76696 0.00052 0.00000 0.00325 0.00325 1.77022 A13 2.00619 -0.00025 0.00000 -0.00098 -0.00098 2.00521 A14 1.86523 -0.00072 -0.00001 -0.00343 -0.00344 1.86179 A15 1.95528 0.00006 -0.00001 0.00179 0.00178 1.95706 A16 1.81081 -0.00001 0.00002 -0.00288 -0.00286 1.80795 A17 2.09373 0.00000 0.00000 -0.00049 -0.00049 2.09324 A18 2.04576 -0.00023 0.00000 -0.00042 -0.00042 2.04534 A19 2.14321 0.00023 0.00000 0.00083 0.00083 2.14404 A20 2.11698 -0.00009 0.00000 0.00025 0.00024 2.11722 A21 2.09555 0.00024 0.00000 0.00143 0.00143 2.09699 A22 2.07050 -0.00014 0.00001 -0.00165 -0.00165 2.06886 A23 2.14032 -0.00027 0.00000 -0.00057 -0.00057 2.13975 A24 2.09213 -0.00003 0.00000 -0.00117 -0.00116 2.09097 A25 2.05028 0.00030 0.00000 0.00170 0.00170 2.05198 A26 2.06906 -0.00010 0.00000 -0.00040 -0.00039 2.06866 A27 2.12166 -0.00020 0.00000 -0.00075 -0.00075 2.12091 A28 2.09095 0.00030 0.00000 0.00125 0.00125 2.09220 A29 1.95556 -0.00054 0.00000 -0.00302 -0.00302 1.95254 A30 2.12185 0.00023 -0.00001 0.00161 0.00161 2.12346 A31 2.02732 -0.00060 0.00001 -0.00418 -0.00417 2.02315 A32 2.13383 0.00038 0.00000 0.00260 0.00260 2.13643 D1 3.10173 -0.00009 0.00001 -0.00913 -0.00912 3.09261 D2 -1.10708 0.00006 0.00001 -0.00755 -0.00755 -1.11462 D3 1.03671 -0.00018 0.00001 -0.01023 -0.01022 1.02649 D4 0.11280 -0.00001 0.00003 -0.00649 -0.00646 0.10633 D5 -3.05215 0.00017 0.00004 0.00567 0.00572 -3.04644 D6 -2.93543 0.00008 0.00004 0.00777 0.00781 -2.92761 D7 1.33530 0.00046 0.00005 0.00918 0.00923 1.34452 D8 -0.60349 0.00027 0.00003 0.01106 0.01109 -0.59240 D9 0.23056 -0.00010 0.00002 -0.00492 -0.00490 0.22566 D10 -1.78190 0.00029 0.00003 -0.00352 -0.00349 -1.78539 D11 2.56250 0.00009 0.00001 -0.00164 -0.00163 2.56088 D12 2.99730 0.00005 -0.00003 -0.00429 -0.00433 2.99297 D13 -0.08494 -0.00006 -0.00003 -0.00636 -0.00639 -0.09133 D14 -0.16662 0.00022 -0.00002 0.00732 0.00730 -0.15932 D15 3.03433 0.00011 -0.00001 0.00525 0.00524 3.03957 D16 -0.16280 0.00001 -0.00002 0.00226 0.00224 -0.16056 D17 2.94611 -0.00003 0.00000 -0.00012 -0.00012 2.94599 D18 1.79359 0.00036 -0.00003 0.00477 0.00475 1.79834 D19 -1.38069 0.00032 -0.00001 0.00240 0.00239 -1.37830 D20 -2.51744 -0.00003 -0.00001 0.00030 0.00028 -2.51716 D21 0.59146 -0.00007 0.00001 -0.00208 -0.00207 0.58939 D22 0.03304 0.00003 0.00001 -0.00169 -0.00168 0.03137 D23 -3.12729 0.00002 0.00001 -0.00007 -0.00005 -3.12734 D24 -3.07396 0.00009 -0.00001 0.00085 0.00084 -3.07312 D25 0.04889 0.00007 -0.00001 0.00247 0.00247 0.05136 D26 -0.09648 0.00004 0.00007 -0.00658 -0.00651 -0.10299 D27 3.06501 -0.00012 -0.00004 -0.00875 -0.00880 3.05622 D28 3.01142 -0.00001 0.00009 -0.00906 -0.00897 3.00245 D29 -0.11027 -0.00017 -0.00002 -0.01123 -0.01125 -0.12153 D30 0.04068 0.00002 0.00000 0.00392 0.00392 0.04460 D31 -3.13386 0.00003 0.00000 0.00277 0.00277 -3.13109 D32 -3.08244 0.00003 0.00000 0.00229 0.00229 -3.08015 D33 0.02621 0.00004 0.00000 0.00114 0.00114 0.02735 D34 0.02800 -0.00014 0.00001 -0.00665 -0.00665 0.02135 D35 3.11131 -0.00005 0.00000 -0.00469 -0.00469 3.10662 D36 -3.08140 -0.00015 0.00000 -0.00547 -0.00546 -3.08686 D37 0.00191 -0.00006 0.00000 -0.00351 -0.00351 -0.00160 D38 -0.03696 0.00005 -0.00001 0.00148 0.00148 -0.03549 D39 -3.11847 -0.00004 0.00000 -0.00056 -0.00055 -3.11902 Item Value Threshold Converged? Maximum Force 0.001907 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.031985 0.001800 NO RMS Displacement 0.006818 0.001200 NO Predicted change in Energy=-3.567834D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037481 0.014359 -0.004053 2 8 0 0.013596 -0.004170 1.460022 3 6 0 1.118211 0.011877 2.136090 4 6 0 2.463473 0.180683 1.534796 5 6 0 3.617333 -0.105675 2.418678 6 6 0 3.419673 -0.314296 3.740263 7 6 0 2.108801 -0.302521 4.305150 8 6 0 0.975826 -0.132406 3.544572 9 8 0 -0.228024 -0.170468 4.125185 10 1 0 -0.942550 -0.057912 3.481665 11 1 0 1.979237 -0.462922 5.369518 12 1 0 4.262686 -0.510969 4.392335 13 6 0 4.953378 -0.193973 1.781550 14 8 0 5.088292 -0.144498 0.583982 15 1 0 5.807669 -0.324383 2.468225 16 35 0 2.492261 2.174914 1.168158 17 1 0 2.582971 -0.262315 0.548325 18 1 0 -1.094122 -0.058016 -0.236919 19 1 0 0.380833 0.950471 -0.364664 20 1 0 0.502563 -0.848837 -0.389848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.465082 0.000000 3 C 2.432250 1.295183 0.000000 4 C 2.941172 2.457978 1.483165 0.000000 5 C 4.386536 3.730448 2.517794 1.481432 0.000000 6 C 5.106842 4.110601 2.824268 2.454263 1.352472 7 C 4.824538 3.545934 2.405189 2.834456 2.423468 8 C 3.693382 2.299496 1.422994 2.519983 2.871570 9 O 4.137762 2.681255 2.408754 3.752010 4.207510 10 H 3.602027 2.236994 2.462149 3.930422 4.682388 11 H 5.759359 4.399813 3.379624 3.918393 3.393883 12 H 6.172166 5.187492 3.905347 3.446894 2.115672 13 C 5.304758 4.953872 3.857017 2.529997 1.482816 14 O 5.161838 5.151667 4.265564 2.810599 2.351879 15 H 6.355524 5.889846 4.713215 3.508565 2.201785 16 Br 3.527275 3.313211 2.739276 2.027858 2.833845 17 H 2.692293 2.738524 2.177545 1.087958 2.143049 18 H 1.084415 2.027202 3.245070 3.981512 5.408538 19 H 1.086891 2.091813 2.771003 2.921971 4.397428 20 H 1.088849 2.091547 2.738652 2.934167 4.259331 6 7 8 9 10 6 C 0.000000 7 C 1.427453 0.000000 8 C 2.458408 1.375154 0.000000 9 O 3.670770 2.347462 1.337092 0.000000 10 H 4.377396 3.169969 1.920852 0.968160 0.000000 11 H 2.179775 1.084156 2.108673 2.550666 3.502123 12 H 1.083766 2.165704 3.415473 4.511517 5.303684 13 C 2.490640 3.804204 4.351202 5.686837 6.137660 14 O 3.574246 4.769637 5.067309 6.387802 6.691421 15 H 2.705680 4.129939 4.953996 6.260894 6.831070 16 Br 3.697565 4.015650 3.642890 4.652395 4.704865 17 H 3.300188 3.786844 3.402541 4.550171 4.590812 18 H 6.021462 5.563173 4.311600 4.448677 3.721671 19 H 5.261617 5.134494 4.099850 4.667543 4.190754 20 H 5.084593 4.992140 4.027022 4.623793 4.207436 11 12 13 14 15 11 H 0.000000 12 H 2.484217 0.000000 13 C 4.668122 2.719144 0.000000 14 O 5.715678 3.914011 1.206158 0.000000 15 H 4.805578 2.474669 1.103785 2.024904 0.000000 16 Br 4.987264 4.554524 3.470587 3.529917 4.350700 17 H 4.862987 4.202343 2.672890 2.508343 3.753471 18 H 6.406374 7.094403 6.376909 6.237275 7.417781 19 H 6.118286 6.311389 5.179205 4.925349 6.253084 20 H 5.958170 6.092779 4.995355 4.740606 6.048783 16 17 18 19 20 16 Br 0.000000 17 H 2.516447 0.000000 18 H 4.452231 3.765549 0.000000 19 H 2.882175 2.674661 1.791328 0.000000 20 H 3.940729 2.356326 1.788348 1.803596 0.000000 Stoichiometry C8H8BrO3(1+) Framework group C1[X(C8H8BrO3)] Deg. of freedom 54 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 -1.448574 -2.149555 1.516200 2 8 0 -1.929989 -0.982527 0.772727 3 6 0 -1.162286 -0.010103 0.395205 4 6 0 0.313173 -0.003498 0.546057 5 6 0 0.989662 1.294725 0.318852 6 6 0 0.293847 2.339217 -0.185192 7 6 0 -1.100409 2.232445 -0.472023 8 6 0 -1.825724 1.093989 -0.209561 9 8 0 -3.138262 1.067260 -0.463226 10 1 0 -3.535953 0.219501 -0.217299 11 1 0 -1.632251 3.082222 -0.884839 12 1 0 0.788391 3.286623 -0.365182 13 6 0 2.417110 1.392220 0.708252 14 8 0 2.978889 0.494049 1.284889 15 1 0 2.923057 2.339572 0.453527 16 35 0 0.877444 -1.226726 -0.969700 17 1 0 0.684876 -0.509378 1.434636 18 1 0 -2.342733 -2.731138 1.711637 19 1 0 -0.747371 -2.703439 0.897444 20 1 0 -0.994454 -1.815435 2.447721 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8341478 0.6307502 0.4712904 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 626 primitive gaussians, 424 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1024.1277510777 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 398 RedAO= T EigKep= 2.01D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Initial guess from the checkpoint file: "/scratch/webmo-13362/152152/Gau-3040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000885 0.000514 -0.002870 Ang= -0.35 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -3109.32622702 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0016 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 -0.000178146 0.000008751 0.000071515 2 8 0.000073984 0.000286862 0.000178705 3 6 0.000146536 -0.000790012 -0.000360284 4 6 -0.000013326 0.000567132 0.000195240 5 6 -0.000562039 0.000025609 -0.000147296 6 6 0.000194159 -0.000062664 0.000143824 7 6 0.000093773 0.000006276 0.000068104 8 6 0.000056023 0.000201030 -0.000012759 9 8 -0.000013362 -0.000010489 0.000104228 10 1 -0.000178462 0.000025982 -0.000130396 11 1 0.000052346 -0.000001805 0.000049114 12 1 0.000002057 0.000032227 0.000086235 13 6 0.000403445 -0.000025748 0.000288890 14 8 -0.000114185 0.000023119 -0.000386347 15 1 -0.000025991 -0.000015886 0.000081793 16 35 0.000077409 0.000008255 0.000032776 17 1 -0.000080373 -0.000243970 0.000037518 18 1 0.000060420 -0.000040154 -0.000108110 19 1 0.000000554 -0.000034421 -0.000093311 20 1 0.000005177 0.000039907 -0.000099440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790012 RMS 0.000198083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377998 RMS 0.000108378 Search for a local minimum. Step number 7 out of a maximum of 101 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 5 4 6 7 DE= -3.50D-05 DEPred=-3.57D-05 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 3.92D-02 DXNew= 1.7975D-01 1.1767D-01 Trust test= 9.81D-01 RLast= 3.92D-02 DXMaxT set to 1.18D-01 ITU= 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00762 0.00987 0.01273 0.01519 0.01821 Eigenvalues --- 0.01965 0.02075 0.02130 0.02225 0.02308 Eigenvalues --- 0.02552 0.03602 0.05018 0.07140 0.07565 Eigenvalues --- 0.10129 0.10751 0.12061 0.14167 0.15172 Eigenvalues --- 0.15962 0.15993 0.16000 0.16001 0.16003 Eigenvalues --- 0.16540 0.17221 0.21931 0.22403 0.23654 Eigenvalues --- 0.24326 0.24743 0.24982 0.25044 0.31299 Eigenvalues --- 0.32989 0.33643 0.34120 0.34668 0.34945 Eigenvalues --- 0.34986 0.35128 0.35218 0.35443 0.35675 Eigenvalues --- 0.38313 0.40528 0.41219 0.46098 0.49982 Eigenvalues --- 0.53099 0.58307 0.67206 0.91617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.44404966D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92939 0.07061 Iteration 1 RMS(Cart)= 0.00268138 RMS(Int)= 0.00000436 Iteration 2 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76860 0.00022 0.00016 0.00020 0.00036 2.76896 R2 2.04925 -0.00003 0.00000 -0.00008 -0.00008 2.04917 R3 2.05393 0.00000 0.00001 -0.00003 -0.00002 2.05391 R4 2.05763 0.00000 -0.00002 0.00004 0.00002 2.05765 R5 2.44754 0.00006 0.00024 -0.00047 -0.00023 2.44732 R6 2.80278 -0.00019 0.00001 -0.00053 -0.00052 2.80226 R7 2.68907 0.00012 -0.00002 0.00028 0.00027 2.68934 R8 2.79950 -0.00011 0.00021 -0.00083 -0.00061 2.79889 R9 3.83210 0.00001 0.00073 -0.00165 -0.00093 3.83117 R10 2.05594 0.00006 -0.00009 0.00038 0.00029 2.05623 R11 2.55580 0.00013 0.00000 0.00027 0.00027 2.55607 R12 2.80212 0.00025 -0.00020 0.00116 0.00095 2.80307 R13 2.69750 0.00000 -0.00023 0.00055 0.00033 2.69782 R14 2.04802 0.00005 -0.00006 0.00028 0.00022 2.04824 R15 2.59867 0.00025 0.00003 0.00044 0.00047 2.59914 R16 2.04876 0.00004 -0.00005 0.00024 0.00019 2.04894 R17 2.52674 0.00016 0.00000 0.00026 0.00026 2.52700 R18 1.82956 0.00022 0.00001 0.00037 0.00038 1.82994 R19 2.27931 0.00038 0.00004 0.00030 0.00034 2.27965 R20 2.08585 0.00003 -0.00012 0.00037 0.00025 2.08610 A1 1.82112 0.00014 0.00006 0.00072 0.00078 1.82190 A2 1.90607 0.00009 0.00010 0.00028 0.00039 1.90646 A3 1.90366 0.00011 -0.00001 0.00065 0.00063 1.90429 A4 1.94040 -0.00008 -0.00017 0.00001 -0.00015 1.94025 A5 1.93294 -0.00011 -0.00009 -0.00045 -0.00054 1.93240 A6 1.95448 -0.00013 0.00011 -0.00105 -0.00094 1.95354 A7 2.15460 0.00028 0.00010 0.00092 0.00102 2.15562 A8 2.16924 0.00015 0.00003 0.00065 0.00067 2.16991 A9 2.01537 -0.00006 0.00000 -0.00030 -0.00030 2.01507 A10 2.09853 -0.00009 -0.00005 -0.00041 -0.00046 2.09807 A11 2.02927 0.00006 -0.00010 0.00009 -0.00001 2.02926 A12 1.77022 0.00014 -0.00023 0.00185 0.00163 1.77184 A13 2.00521 -0.00016 0.00007 -0.00167 -0.00161 2.00360 A14 1.86179 -0.00013 0.00024 -0.00083 -0.00059 1.86121 A15 1.95706 0.00001 -0.00013 -0.00015 -0.00028 1.95678 A16 1.80795 0.00010 0.00020 0.00118 0.00138 1.80933 A17 2.09324 0.00015 0.00003 0.00044 0.00047 2.09371 A18 2.04534 -0.00007 0.00003 -0.00032 -0.00029 2.04506 A19 2.14404 -0.00008 -0.00006 -0.00010 -0.00016 2.14388 A20 2.11722 -0.00016 -0.00002 -0.00058 -0.00059 2.11662 A21 2.09699 0.00014 -0.00010 0.00089 0.00079 2.09777 A22 2.06886 0.00002 0.00012 -0.00029 -0.00017 2.06868 A23 2.13975 -0.00004 0.00004 -0.00022 -0.00018 2.13957 A24 2.09097 -0.00005 0.00008 -0.00050 -0.00042 2.09055 A25 2.05198 0.00009 -0.00012 0.00073 0.00061 2.05260 A26 2.06866 0.00006 0.00003 0.00013 0.00016 2.06882 A27 2.12091 -0.00013 0.00005 -0.00060 -0.00055 2.12036 A28 2.09220 0.00007 -0.00009 0.00049 0.00040 2.09260 A29 1.95254 0.00005 0.00021 -0.00024 -0.00003 1.95251 A30 2.12346 -0.00019 -0.00011 -0.00055 -0.00066 2.12279 A31 2.02315 0.00002 0.00029 -0.00074 -0.00045 2.02270 A32 2.13643 0.00017 -0.00018 0.00128 0.00110 2.13753 D1 3.09261 -0.00005 0.00064 -0.00606 -0.00542 3.08719 D2 -1.11462 -0.00002 0.00053 -0.00552 -0.00499 -1.11961 D3 1.02649 -0.00005 0.00072 -0.00623 -0.00551 1.02099 D4 0.10633 0.00004 0.00046 0.00211 0.00257 0.10890 D5 -3.04644 -0.00012 -0.00040 -0.00385 -0.00426 -3.05070 D6 -2.92761 -0.00008 -0.00055 -0.00316 -0.00372 -2.93133 D7 1.34452 -0.00004 -0.00065 -0.00340 -0.00405 1.34047 D8 -0.59240 -0.00017 -0.00078 -0.00518 -0.00597 -0.59837 D9 0.22566 0.00009 0.00035 0.00307 0.00341 0.22908 D10 -1.78539 0.00013 0.00025 0.00284 0.00308 -1.78231 D11 2.56088 0.00000 0.00011 0.00105 0.00117 2.56204 D12 2.99297 0.00010 0.00031 0.00394 0.00425 2.99722 D13 -0.09133 0.00009 0.00045 0.00361 0.00406 -0.08727 D14 -0.15932 -0.00006 -0.00052 -0.00175 -0.00227 -0.16159 D15 3.03957 -0.00006 -0.00037 -0.00209 -0.00246 3.03712 D16 -0.16056 -0.00010 -0.00016 -0.00229 -0.00245 -0.16300 D17 2.94599 -0.00008 0.00001 -0.00154 -0.00153 2.94446 D18 1.79834 0.00002 -0.00034 -0.00049 -0.00083 1.79751 D19 -1.37830 0.00003 -0.00017 0.00025 0.00008 -1.37822 D20 -2.51716 0.00007 -0.00002 0.00036 0.00034 -2.51681 D21 0.58939 0.00009 0.00015 0.00111 0.00125 0.59065 D22 0.03137 0.00003 0.00012 0.00013 0.00025 0.03162 D23 -3.12734 0.00004 0.00000 0.00164 0.00164 -3.12570 D24 -3.07312 0.00001 -0.00006 -0.00065 -0.00071 -3.07383 D25 0.05136 0.00002 -0.00017 0.00086 0.00068 0.05204 D26 -0.10299 -0.00001 0.00046 -0.00175 -0.00130 -0.10428 D27 3.05622 0.00000 0.00062 -0.00103 -0.00041 3.05581 D28 3.00245 0.00001 0.00063 -0.00097 -0.00034 3.00211 D29 -0.12153 0.00002 0.00079 -0.00025 0.00054 -0.12098 D30 0.04460 0.00001 -0.00028 0.00134 0.00106 0.04566 D31 -3.13109 0.00001 -0.00020 0.00150 0.00130 -3.12979 D32 -3.08015 0.00000 -0.00016 -0.00016 -0.00032 -3.08047 D33 0.02735 0.00000 -0.00008 0.00000 -0.00008 0.02727 D34 0.02135 0.00000 0.00047 -0.00047 0.00000 0.02135 D35 3.10662 0.00000 0.00033 -0.00018 0.00015 3.10677 D36 -3.08686 0.00001 0.00039 -0.00061 -0.00022 -3.08708 D37 -0.00160 0.00001 0.00025 -0.00032 -0.00007 -0.00166 D38 -0.03549 0.00001 -0.00010 0.00032 0.00021 -0.03527 D39 -3.11902 0.00000 0.00004 -0.00001 0.00003 -3.11899 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.010700 0.001800 NO RMS Displacement 0.002682 0.001200 NO Predicted change in Energy=-4.179991D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039226 0.016426 -0.004249 2 8 0 0.014078 -0.005063 1.459896 3 6 0 1.118961 0.008021 2.135361 4 6 0 2.464080 0.179080 1.535060 5 6 0 3.617574 -0.106467 2.419136 6 6 0 3.420384 -0.313789 3.741141 7 6 0 2.109216 -0.301507 4.305769 8 6 0 0.976270 -0.133465 3.544238 9 8 0 -0.228149 -0.170651 4.124041 10 1 0 -0.942331 -0.059750 3.479552 11 1 0 1.979943 -0.459626 5.370614 12 1 0 4.263342 -0.508446 4.394079 13 6 0 4.954096 -0.194400 1.781782 14 8 0 5.088068 -0.146458 0.583866 15 1 0 5.808292 -0.323844 2.468970 16 35 0 2.493230 2.172804 1.168404 17 1 0 2.583715 -0.265424 0.549116 18 1 0 -1.095693 -0.059608 -0.236547 19 1 0 0.375170 0.954653 -0.363853 20 1 0 0.503606 -0.843548 -0.393346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.465272 0.000000 3 C 2.432981 1.295064 0.000000 4 C 2.943207 2.458061 1.482892 0.000000 5 C 4.388631 3.730363 2.517281 1.481107 0.000000 6 C 5.109392 4.111242 2.824648 2.454431 1.352613 7 C 4.826296 3.546332 2.405635 2.834382 2.423338 8 C 3.693976 2.299300 1.423135 2.519536 2.871075 9 O 4.136843 2.680254 2.408626 3.751431 4.207186 10 H 3.599760 2.235335 2.461781 3.929596 4.681816 11 H 5.761320 4.400564 3.380361 3.918393 3.393785 12 H 6.175182 5.188359 3.905852 3.447322 2.116366 13 C 5.307318 4.954113 3.856715 2.529929 1.483322 14 O 5.163482 5.150999 4.264365 2.809992 2.352055 15 H 6.358149 5.890056 4.712882 3.508401 2.202040 16 Br 3.526814 3.312742 2.740421 2.027368 2.832589 17 H 2.695454 2.738675 2.176339 1.088109 2.142687 18 H 1.084374 2.027926 3.245799 3.983408 5.410151 19 H 1.086881 2.092248 2.774060 2.927614 4.402748 20 H 1.088861 2.092176 2.738283 2.933935 4.260298 6 7 8 9 10 6 C 0.000000 7 C 1.427627 0.000000 8 C 2.458655 1.375403 0.000000 9 O 3.671362 2.348068 1.337229 0.000000 10 H 4.377928 3.170650 1.921106 0.968360 0.000000 11 H 2.179752 1.084254 2.109358 2.552082 3.503670 12 H 1.083881 2.165845 3.415800 4.512264 5.304406 13 C 2.491106 3.804645 4.351214 5.687039 6.137460 14 O 3.574570 4.769712 5.066641 6.387142 6.690159 15 H 2.705665 4.130072 4.953876 6.261098 6.830954 16 Br 3.696178 4.014068 3.642064 4.651180 4.704124 17 H 3.300209 3.786673 3.401772 4.549248 4.589419 18 H 6.023418 5.564403 4.311939 4.447436 3.719262 19 H 5.266237 5.137141 4.101036 4.665994 4.187671 20 H 5.087457 4.995345 4.028920 4.625478 4.207662 11 12 13 14 15 11 H 0.000000 12 H 2.483931 0.000000 13 C 4.668580 2.720268 0.000000 14 O 5.715895 3.915217 1.206337 0.000000 15 H 4.805645 2.475276 1.103917 2.025785 0.000000 16 Br 4.985149 4.552733 3.469258 3.529001 4.349064 17 H 4.863033 4.202850 2.672680 2.507417 3.753285 18 H 6.407792 7.096718 6.379010 6.238551 7.419882 19 H 6.120424 6.316364 5.185618 4.931736 6.259253 20 H 5.962399 6.096503 4.995942 4.739004 6.050011 16 17 18 19 20 16 Br 0.000000 17 H 2.517273 0.000000 18 H 4.453978 3.767980 0.000000 19 H 2.884073 2.683239 1.791193 0.000000 20 H 3.936501 2.355698 1.787990 1.803023 0.000000 Stoichiometry C8H8BrO3(1+) Framework group C1[X(C8H8BrO3)] Deg. of freedom 54 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 -1.452921 -2.151190 1.512005 2 8 0 -1.931237 -0.980418 0.772052 3 6 0 -1.162243 -0.007776 0.398146 4 6 0 0.313211 -0.003886 0.546433 5 6 0 0.991398 1.293126 0.319499 6 6 0 0.297659 2.339001 -0.184915 7 6 0 -1.096856 2.234016 -0.472011 8 6 0 -1.823920 1.096687 -0.208202 9 8 0 -3.136570 1.070876 -0.462099 10 1 0 -3.535195 0.223681 -0.214955 11 1 0 -1.626893 3.084354 -0.886250 12 1 0 0.793666 3.285507 -0.366303 13 6 0 2.419615 1.387979 0.708656 14 8 0 2.979043 0.488536 1.285971 15 1 0 2.926895 2.334685 0.453614 16 35 0 0.875737 -1.226278 -0.969991 17 1 0 0.683859 -0.509910 1.435557 18 1 0 -2.348727 -2.729338 1.709852 19 1 0 -0.756110 -2.707430 0.890424 20 1 0 -0.993841 -1.821519 2.442693 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8343734 0.6308790 0.4713497 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 626 primitive gaussians, 424 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1024.1765500575 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 398 RedAO= T EigKep= 2.02D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Initial guess from the checkpoint file: "/scratch/webmo-13362/152152/Gau-3040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000410 0.000047 0.000682 Ang= -0.09 deg. 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) = -3109.32623025 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0016 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 -0.000009254 -0.000085363 0.000000184 2 8 -0.000074301 0.000098181 -0.000081287 3 6 0.000039536 -0.000039666 0.000100869 4 6 -0.000096225 0.000224049 -0.000118678 5 6 -0.000070569 -0.000010807 0.000043729 6 6 0.000034099 0.000022355 0.000077229 7 6 0.000062292 -0.000041186 -0.000008646 8 6 0.000008255 -0.000069309 -0.000041789 9 8 0.000008157 -0.000007476 0.000035136 10 1 -0.000013147 0.000022169 -0.000014869 11 1 -0.000002326 0.000038768 -0.000024307 12 1 -0.000040149 0.000008905 -0.000019753 13 6 0.000098480 -0.000109245 0.000119311 14 8 -0.000002669 0.000024489 0.000006844 15 1 -0.000029984 0.000028787 -0.000068775 16 35 0.000035723 0.000003141 -0.000022480 17 1 0.000016604 -0.000100665 0.000036233 18 1 0.000007687 -0.000026038 0.000004504 19 1 0.000013182 0.000007530 0.000009167 20 1 0.000014609 0.000011381 -0.000032624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224049 RMS 0.000058920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098935 RMS 0.000033242 Search for a local minimum. Step number 8 out of a maximum of 101 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 5 4 6 7 8 DE= -3.23D-06 DEPred=-4.18D-06 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 1.9790D-01 5.0435D-02 Trust test= 7.73D-01 RLast= 1.68D-02 DXMaxT set to 1.18D-01 ITU= 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00656 0.00991 0.01301 0.01522 0.01798 Eigenvalues --- 0.01940 0.02106 0.02136 0.02247 0.02387 Eigenvalues --- 0.02569 0.03626 0.04757 0.07205 0.07552 Eigenvalues --- 0.10125 0.10754 0.12218 0.14079 0.15152 Eigenvalues --- 0.15919 0.15994 0.16000 0.16002 0.16249 Eigenvalues --- 0.16597 0.17050 0.21788 0.22370 0.23540 Eigenvalues --- 0.24273 0.24663 0.24986 0.25251 0.31890 Eigenvalues --- 0.33044 0.33486 0.34645 0.34820 0.34945 Eigenvalues --- 0.34980 0.35170 0.35443 0.35566 0.35671 Eigenvalues --- 0.38265 0.40491 0.41193 0.45925 0.50047 Eigenvalues --- 0.53047 0.58301 0.67472 0.91669 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.75828354D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04859 -0.04085 -0.00774 Iteration 1 RMS(Cart)= 0.00174680 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76896 0.00000 0.00000 -0.00003 -0.00003 2.76893 R2 2.04917 0.00000 0.00000 -0.00002 -0.00002 2.04915 R3 2.05391 0.00001 0.00000 0.00004 0.00004 2.05395 R4 2.05765 0.00000 0.00000 0.00001 0.00002 2.05767 R5 2.44732 0.00010 -0.00004 0.00002 -0.00002 2.44730 R6 2.80226 0.00003 -0.00003 0.00004 0.00001 2.80227 R7 2.68934 0.00002 0.00001 0.00009 0.00011 2.68944 R8 2.79889 0.00009 -0.00005 0.00019 0.00014 2.79902 R9 3.83117 0.00001 -0.00012 -0.00026 -0.00038 3.83079 R10 2.05623 0.00001 0.00002 0.00008 0.00010 2.05633 R11 2.55607 -0.00002 0.00001 -0.00005 -0.00003 2.55603 R12 2.80307 0.00004 0.00007 0.00030 0.00037 2.80344 R13 2.69782 -0.00008 0.00004 -0.00009 -0.00005 2.69777 R14 2.04824 -0.00004 0.00002 -0.00010 -0.00008 2.04816 R15 2.59914 0.00002 0.00002 0.00004 0.00006 2.59919 R16 2.04894 -0.00003 0.00001 -0.00006 -0.00005 2.04890 R17 2.52700 0.00001 0.00001 0.00005 0.00007 2.52706 R18 1.82994 0.00002 0.00002 0.00005 0.00007 1.83001 R19 2.27965 0.00000 0.00001 -0.00002 -0.00001 2.27964 R20 2.08610 -0.00007 0.00003 -0.00017 -0.00014 2.08596 A1 1.82190 -0.00002 0.00003 -0.00003 0.00000 1.82190 A2 1.90646 -0.00004 0.00001 -0.00029 -0.00029 1.90617 A3 1.90429 0.00006 0.00003 0.00045 0.00049 1.90478 A4 1.94025 0.00002 0.00001 0.00015 0.00016 1.94042 A5 1.93240 -0.00001 -0.00002 -0.00002 -0.00004 1.93236 A6 1.95354 -0.00001 -0.00006 -0.00024 -0.00030 1.95324 A7 2.15562 0.00001 0.00004 0.00005 0.00009 2.15571 A8 2.16991 -0.00003 0.00003 -0.00020 -0.00017 2.16974 A9 2.01507 0.00004 -0.00001 0.00019 0.00017 2.01524 A10 2.09807 -0.00002 -0.00002 0.00002 0.00000 2.09807 A11 2.02926 -0.00005 0.00001 -0.00017 -0.00016 2.02910 A12 1.77184 0.00008 0.00010 0.00098 0.00108 1.77293 A13 2.00360 0.00000 -0.00009 -0.00056 -0.00065 2.00295 A14 1.86121 -0.00001 -0.00006 0.00019 0.00013 1.86134 A15 1.95678 -0.00001 0.00000 -0.00057 -0.00057 1.95621 A16 1.80933 0.00001 0.00004 0.00052 0.00057 1.80990 A17 2.09371 0.00005 0.00002 0.00029 0.00031 2.09402 A18 2.04506 0.00001 -0.00002 0.00000 -0.00001 2.04505 A19 2.14388 -0.00007 0.00000 -0.00031 -0.00031 2.14357 A20 2.11662 -0.00003 -0.00003 -0.00018 -0.00021 2.11642 A21 2.09777 0.00001 0.00005 0.00019 0.00024 2.09802 A22 2.06868 0.00001 -0.00002 -0.00002 -0.00005 2.06864 A23 2.13957 0.00002 -0.00001 0.00005 0.00004 2.13960 A24 2.09055 -0.00001 -0.00003 -0.00011 -0.00014 2.09041 A25 2.05260 -0.00001 0.00004 0.00008 0.00012 2.05272 A26 2.06882 0.00002 0.00000 0.00013 0.00013 2.06895 A27 2.12036 0.00002 -0.00003 0.00003 -0.00001 2.12035 A28 2.09260 -0.00004 0.00003 -0.00011 -0.00008 2.09252 A29 1.95251 0.00000 -0.00002 -0.00007 -0.00010 1.95241 A30 2.12279 -0.00004 -0.00002 -0.00020 -0.00022 2.12257 A31 2.02270 0.00006 -0.00005 0.00022 0.00016 2.02287 A32 2.13753 -0.00002 0.00007 -0.00001 0.00006 2.13759 D1 3.08719 -0.00002 -0.00033 -0.00398 -0.00431 3.08288 D2 -1.11961 -0.00003 -0.00030 -0.00396 -0.00426 -1.12387 D3 1.02099 -0.00003 -0.00035 -0.00415 -0.00450 1.01649 D4 0.10890 0.00001 0.00007 -0.00013 -0.00005 0.10885 D5 -3.05070 0.00003 -0.00016 0.00052 0.00036 -3.05034 D6 -2.93133 0.00003 -0.00012 -0.00011 -0.00023 -2.93156 D7 1.34047 0.00002 -0.00013 -0.00089 -0.00102 1.33946 D8 -0.59837 -0.00005 -0.00020 -0.00184 -0.00204 -0.60041 D9 0.22908 0.00001 0.00013 -0.00079 -0.00067 0.22841 D10 -1.78231 -0.00001 0.00012 -0.00157 -0.00145 -1.78376 D11 2.56204 -0.00007 0.00004 -0.00252 -0.00248 2.55957 D12 2.99722 -0.00001 0.00017 0.00039 0.00057 2.99778 D13 -0.08727 -0.00002 0.00015 -0.00038 -0.00023 -0.08750 D14 -0.16159 0.00001 -0.00005 0.00101 0.00096 -0.16062 D15 3.03712 0.00000 -0.00008 0.00024 0.00016 3.03728 D16 -0.16300 -0.00003 -0.00010 -0.00010 -0.00020 -0.16320 D17 2.94446 -0.00004 -0.00008 -0.00053 -0.00061 2.94385 D18 1.79751 0.00003 0.00000 0.00115 0.00114 1.79865 D19 -1.37822 0.00003 0.00002 0.00071 0.00073 -1.37749 D20 -2.51681 0.00003 0.00002 0.00159 0.00161 -2.51521 D21 0.59065 0.00003 0.00004 0.00115 0.00119 0.59184 D22 0.03162 0.00003 0.00000 0.00069 0.00069 0.03231 D23 -3.12570 0.00001 0.00008 0.00003 0.00011 -3.12558 D24 -3.07383 0.00004 -0.00003 0.00115 0.00112 -3.07271 D25 0.05204 0.00001 0.00005 0.00049 0.00054 0.05258 D26 -0.10428 0.00003 -0.00011 0.00053 0.00042 -0.10387 D27 3.05581 -0.00002 -0.00009 0.00018 0.00009 3.05590 D28 3.00211 0.00003 -0.00009 0.00009 0.00000 3.00212 D29 -0.12098 -0.00002 -0.00006 -0.00026 -0.00032 -0.12130 D30 0.04566 -0.00001 0.00008 -0.00044 -0.00036 0.04530 D31 -3.12979 0.00000 0.00008 0.00023 0.00031 -3.12947 D32 -3.08047 0.00001 0.00000 0.00021 0.00021 -3.08026 D33 0.02727 0.00002 0.00001 0.00088 0.00088 0.02815 D34 0.02135 -0.00001 -0.00005 -0.00044 -0.00049 0.02086 D35 3.10677 0.00000 -0.00003 0.00032 0.00029 3.10706 D36 -3.08708 -0.00002 -0.00005 -0.00109 -0.00114 -3.08823 D37 -0.00166 -0.00001 -0.00003 -0.00033 -0.00036 -0.00202 D38 -0.03527 -0.00001 0.00002 -0.00006 -0.00004 -0.03531 D39 -3.11899 -0.00002 0.00000 -0.00085 -0.00086 -3.11985 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.007402 0.001800 NO RMS Displacement 0.001747 0.001200 NO Predicted change in Energy=-6.205429D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039289 0.017201 -0.004256 2 8 0 0.014002 -0.004617 1.459867 3 6 0 1.118814 0.008243 2.135435 4 6 0 2.463910 0.179301 1.535065 5 6 0 3.617352 -0.106252 2.419328 6 6 0 3.420445 -0.313334 3.741394 7 6 0 2.109249 -0.301614 4.305899 8 6 0 0.976247 -0.134001 3.544305 9 8 0 -0.228153 -0.171394 4.124216 10 1 0 -0.942349 -0.060031 3.479765 11 1 0 1.980150 -0.459222 5.370815 12 1 0 4.263347 -0.507870 4.394372 13 6 0 4.954005 -0.195050 1.781914 14 8 0 5.087747 -0.147334 0.583967 15 1 0 5.808209 -0.324553 2.468961 16 35 0 2.494431 2.172377 1.166115 17 1 0 2.583380 -0.267021 0.549862 18 1 0 -1.095396 -0.063229 -0.236657 19 1 0 0.371253 0.957400 -0.363191 20 1 0 0.507272 -0.840061 -0.394143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.465255 0.000000 3 C 2.433015 1.295054 0.000000 4 C 2.943092 2.457952 1.482898 0.000000 5 C 4.388625 3.730285 2.517220 1.481179 0.000000 6 C 5.109688 4.111511 2.824894 2.454697 1.352595 7 C 4.826521 3.546571 2.405804 2.834535 2.423157 8 C 3.694112 2.299464 1.423192 2.519592 2.870850 9 O 4.137091 2.680525 2.408701 3.751519 4.206994 10 H 3.599984 2.235546 2.461763 3.929597 4.681617 11 H 5.761641 4.400900 3.380549 3.918510 3.393567 12 H 6.175460 5.188595 3.906054 3.447582 2.116461 13 C 5.307395 4.954150 3.856811 2.530148 1.483517 14 O 5.163291 5.150772 4.264233 2.809947 2.352084 15 H 6.358209 5.890115 4.713005 3.508613 2.202265 16 Br 3.526229 3.313325 2.741419 2.027167 2.832604 17 H 2.695593 2.738369 2.175951 1.088164 2.142393 18 H 1.084361 2.027903 3.245712 3.983274 5.409815 19 H 1.086902 2.092044 2.775406 2.930533 4.405783 20 H 1.088871 2.092519 2.737219 2.930763 4.257545 6 7 8 9 10 6 C 0.000000 7 C 1.427599 0.000000 8 C 2.458681 1.375433 0.000000 9 O 3.671372 2.348067 1.337264 0.000000 10 H 4.377966 3.170664 1.921105 0.968398 0.000000 11 H 2.179621 1.084229 2.109439 2.552148 3.503773 12 H 1.083840 2.165757 3.415761 4.512181 5.304370 13 C 2.491056 3.804536 4.351128 5.686977 6.137419 14 O 3.574464 4.769490 5.066381 6.386919 6.689942 15 H 2.705665 4.130032 4.953840 6.261069 6.830939 16 Br 3.697070 4.015874 3.644181 4.653610 4.706175 17 H 3.299803 3.786002 3.401068 4.548612 4.588893 18 H 6.023309 5.564296 4.311888 4.447586 3.719573 19 H 5.268772 5.138692 4.101914 4.665864 4.186768 20 H 5.085930 4.994663 4.028627 4.626396 4.209158 11 12 13 14 15 11 H 0.000000 12 H 2.483706 0.000000 13 C 4.668385 2.720258 0.000000 14 O 5.715623 3.915203 1.206333 0.000000 15 H 4.805510 2.475361 1.103843 2.025752 0.000000 16 Br 4.986913 4.553508 3.468923 3.527781 4.348930 17 H 4.862347 4.202447 2.672638 2.507458 3.753102 18 H 6.407771 7.096496 6.378656 6.237928 7.419461 19 H 6.121617 6.319005 5.189531 4.935875 6.262984 20 H 5.962311 6.094943 4.992464 4.734693 6.046738 16 17 18 19 20 16 Br 0.000000 17 H 2.517607 0.000000 18 H 4.455621 3.767430 0.000000 19 H 2.884931 2.688192 1.791299 0.000000 20 H 3.931665 2.351540 1.787964 1.802866 0.000000 Stoichiometry C8H8BrO3(1+) Framework group C1[X(C8H8BrO3)] Deg. of freedom 54 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 -1.450638 -2.153245 1.510667 2 8 0 -1.930464 -0.982854 0.771123 3 6 0 -1.162813 -0.009074 0.397453 4 6 0 0.312638 -0.003447 0.545776 5 6 0 0.989116 1.294547 0.318879 6 6 0 0.294377 2.339668 -0.185671 7 6 0 -1.100104 2.233158 -0.472233 8 6 0 -1.825886 1.095042 -0.208135 9 8 0 -3.138567 1.067834 -0.461913 10 1 0 -3.536082 0.219929 -0.215268 11 1 0 -1.630949 3.082769 -0.886863 12 1 0 0.789179 3.286751 -0.367089 13 6 0 2.417180 1.391534 0.708815 14 8 0 2.977469 0.492711 1.286252 15 1 0 2.923342 2.338810 0.453991 16 35 0 0.878604 -1.225907 -0.969044 17 1 0 0.683122 -0.507731 1.436024 18 1 0 -2.346263 -2.730352 1.712267 19 1 0 -0.756494 -2.710571 0.887042 20 1 0 -0.987729 -1.823471 2.439431 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8343781 0.6308552 0.4711430 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 626 primitive gaussians, 424 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1024.1196048664 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 398 RedAO= T EigKep= 2.02D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Initial guess from the checkpoint file: "/scratch/webmo-13362/152152/Gau-3040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000079 0.000148 -0.000665 Ang= 0.08 deg. 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) = -3109.32623162 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0016 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 0.000008635 -0.000046464 -0.000019673 2 8 -0.000091649 0.000074371 -0.000059762 3 6 0.000078030 -0.000058105 0.000155526 4 6 -0.000054439 0.000117675 -0.000091646 5 6 0.000088812 -0.000016235 0.000026437 6 6 -0.000043784 -0.000015441 0.000030891 7 6 0.000057756 0.000034071 -0.000014016 8 6 -0.000022149 0.000002213 -0.000074167 9 8 -0.000009381 -0.000014986 -0.000010970 10 1 0.000007967 0.000010122 0.000014346 11 1 -0.000028131 0.000007920 -0.000013537 12 1 -0.000009356 0.000006771 -0.000019633 13 6 -0.000041118 -0.000017893 0.000079311 14 8 0.000024809 -0.000006686 0.000011583 15 1 -0.000009330 0.000012090 -0.000037675 16 35 0.000013246 -0.000037809 -0.000009134 17 1 0.000024075 -0.000034280 0.000023174 18 1 -0.000000823 -0.000016417 0.000004072 19 1 -0.000000400 -0.000004833 0.000005834 20 1 0.000007230 0.000003916 -0.000000962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155526 RMS 0.000044560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108099 RMS 0.000022723 Search for a local minimum. Step number 9 out of a maximum of 101 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 5 4 6 7 8 9 DE= -1.37D-06 DEPred=-6.21D-07 R= 2.21D+00 TightC=F SS= 1.41D+00 RLast= 9.39D-03 DXNew= 1.9790D-01 2.8166D-02 Trust test= 2.21D+00 RLast= 9.39D-03 DXMaxT set to 1.18D-01 ITU= 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00408 0.00998 0.01246 0.01516 0.01771 Eigenvalues --- 0.01981 0.02115 0.02183 0.02256 0.02449 Eigenvalues --- 0.02583 0.03701 0.04544 0.07178 0.07604 Eigenvalues --- 0.10147 0.10749 0.12233 0.13929 0.15517 Eigenvalues --- 0.15914 0.15996 0.16001 0.16060 0.16177 Eigenvalues --- 0.16618 0.17235 0.22124 0.22422 0.23490 Eigenvalues --- 0.24387 0.24953 0.25003 0.25644 0.32225 Eigenvalues --- 0.33052 0.33741 0.34586 0.34805 0.34948 Eigenvalues --- 0.35032 0.35168 0.35296 0.35444 0.36040 Eigenvalues --- 0.38721 0.40202 0.42552 0.46027 0.50126 Eigenvalues --- 0.53335 0.58382 0.67142 0.91821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.13712207D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51918 -0.49681 -0.02478 0.00240 Iteration 1 RMS(Cart)= 0.00180579 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76893 -0.00001 0.00000 -0.00004 -0.00005 2.76889 R2 2.04915 0.00000 -0.00001 0.00001 0.00000 2.04915 R3 2.05395 0.00000 0.00002 -0.00002 0.00000 2.05395 R4 2.05767 -0.00001 0.00001 -0.00003 -0.00002 2.05765 R5 2.44730 0.00011 -0.00001 0.00014 0.00013 2.44743 R6 2.80227 0.00005 0.00000 0.00016 0.00016 2.80243 R7 2.68944 -0.00007 0.00006 -0.00022 -0.00015 2.68929 R8 2.79902 0.00007 0.00006 0.00019 0.00025 2.79928 R9 3.83079 -0.00003 -0.00019 -0.00056 -0.00076 3.83003 R10 2.05633 -0.00001 0.00006 0.00001 0.00006 2.05640 R11 2.55603 -0.00002 -0.00001 -0.00003 -0.00005 2.55599 R12 2.80344 -0.00004 0.00021 -0.00010 0.00011 2.80355 R13 2.69777 -0.00004 -0.00003 -0.00007 -0.00010 2.69767 R14 2.04816 -0.00002 -0.00004 -0.00003 -0.00007 2.04809 R15 2.59919 -0.00001 0.00004 -0.00002 0.00002 2.59921 R16 2.04890 -0.00001 -0.00002 -0.00001 -0.00004 2.04886 R17 2.52706 0.00000 0.00004 0.00002 0.00006 2.52712 R18 1.83001 -0.00002 0.00005 -0.00005 0.00000 1.83001 R19 2.27964 0.00000 0.00001 0.00000 0.00000 2.27964 R20 2.08596 -0.00004 -0.00007 -0.00008 -0.00015 2.08581 A1 1.82190 -0.00002 0.00002 -0.00010 -0.00008 1.82182 A2 1.90617 -0.00002 -0.00014 -0.00011 -0.00025 1.90593 A3 1.90478 0.00001 0.00027 0.00008 0.00034 1.90513 A4 1.94042 0.00001 0.00008 0.00009 0.00017 1.94058 A5 1.93236 0.00000 -0.00003 0.00004 0.00001 1.93237 A6 1.95324 0.00000 -0.00017 -0.00001 -0.00018 1.95306 A7 2.15571 0.00003 0.00007 0.00017 0.00024 2.15595 A8 2.16974 0.00001 -0.00007 0.00009 0.00002 2.16976 A9 2.01524 -0.00003 0.00008 -0.00020 -0.00011 2.01512 A10 2.09807 0.00001 -0.00001 0.00011 0.00010 2.09817 A11 2.02910 -0.00003 -0.00009 -0.00010 -0.00019 2.02891 A12 1.77293 0.00003 0.00059 0.00036 0.00095 1.77388 A13 2.00295 0.00002 -0.00037 0.00000 -0.00037 2.00258 A14 1.86134 0.00000 0.00007 0.00004 0.00010 1.86145 A15 1.95621 -0.00001 -0.00031 -0.00030 -0.00061 1.95560 A16 1.80990 0.00000 0.00033 0.00012 0.00046 1.81035 A17 2.09402 -0.00001 0.00017 -0.00002 0.00015 2.09417 A18 2.04505 0.00002 -0.00001 0.00007 0.00006 2.04511 A19 2.14357 -0.00001 -0.00017 -0.00006 -0.00023 2.14335 A20 2.11642 0.00001 -0.00012 0.00002 -0.00010 2.11632 A21 2.09802 -0.00002 0.00014 -0.00012 0.00002 2.09804 A22 2.06864 0.00001 -0.00002 0.00010 0.00008 2.06872 A23 2.13960 0.00002 0.00002 0.00005 0.00007 2.13967 A24 2.09041 0.00001 -0.00008 0.00013 0.00005 2.09046 A25 2.05272 -0.00003 0.00007 -0.00020 -0.00013 2.05259 A26 2.06895 0.00000 0.00007 -0.00002 0.00006 2.06900 A27 2.12035 0.00002 -0.00001 0.00009 0.00008 2.12043 A28 2.09252 -0.00003 -0.00004 -0.00009 -0.00013 2.09239 A29 1.95241 0.00001 -0.00004 0.00008 0.00004 1.95245 A30 2.12257 0.00001 -0.00013 0.00011 -0.00002 2.12255 A31 2.02287 0.00003 0.00009 0.00009 0.00018 2.02305 A32 2.13759 -0.00004 0.00005 -0.00020 -0.00015 2.13744 D1 3.08288 -0.00001 -0.00234 -0.00277 -0.00511 3.07777 D2 -1.12387 -0.00002 -0.00231 -0.00278 -0.00508 -1.12895 D3 1.01649 -0.00002 -0.00244 -0.00281 -0.00525 1.01124 D4 0.10885 0.00002 0.00004 0.00070 0.00075 0.10959 D5 -3.05034 0.00002 0.00008 0.00046 0.00054 -3.04980 D6 -2.93156 0.00001 -0.00022 -0.00053 -0.00076 -2.93232 D7 1.33946 0.00000 -0.00064 -0.00076 -0.00140 1.33805 D8 -0.60041 -0.00002 -0.00122 -0.00111 -0.00233 -0.60274 D9 0.22841 0.00000 -0.00026 -0.00028 -0.00054 0.22787 D10 -1.78376 0.00000 -0.00068 -0.00051 -0.00119 -1.78494 D11 2.55957 -0.00003 -0.00126 -0.00086 -0.00212 2.55745 D12 2.99778 0.00000 0.00040 0.00055 0.00095 2.99873 D13 -0.08750 0.00000 -0.00001 0.00095 0.00094 -0.08656 D14 -0.16062 0.00000 0.00043 0.00032 0.00075 -0.15987 D15 3.03728 0.00001 0.00002 0.00072 0.00074 3.03802 D16 -0.16320 0.00000 -0.00016 0.00032 0.00016 -0.16304 D17 2.94385 -0.00001 -0.00035 0.00009 -0.00026 2.94359 D18 1.79865 0.00001 0.00056 0.00073 0.00130 1.79995 D19 -1.37749 0.00001 0.00037 0.00050 0.00088 -1.37661 D20 -2.51521 0.00001 0.00084 0.00075 0.00159 -2.51361 D21 0.59184 0.00001 0.00065 0.00052 0.00117 0.59301 D22 0.03231 0.00000 0.00037 -0.00038 -0.00001 0.03230 D23 -3.12558 0.00000 0.00010 -0.00028 -0.00019 -3.12577 D24 -3.07271 0.00000 0.00057 -0.00014 0.00043 -3.07228 D25 0.05258 0.00000 0.00029 -0.00004 0.00025 0.05283 D26 -0.10387 0.00000 0.00020 -0.00056 -0.00035 -0.10422 D27 3.05590 -0.00001 0.00006 -0.00060 -0.00054 3.05535 D28 3.00212 0.00000 0.00002 -0.00079 -0.00078 3.00134 D29 -0.12130 -0.00001 -0.00013 -0.00084 -0.00097 -0.12227 D30 0.04530 0.00001 -0.00017 0.00044 0.00027 0.04557 D31 -3.12947 -0.00001 0.00019 -0.00033 -0.00015 -3.12962 D32 -3.08026 0.00001 0.00010 0.00035 0.00045 -3.07981 D33 0.02815 0.00000 0.00045 -0.00042 0.00003 0.02818 D34 0.02086 -0.00001 -0.00024 -0.00040 -0.00064 0.02021 D35 3.10706 -0.00001 0.00017 -0.00079 -0.00062 3.10644 D36 -3.08823 0.00000 -0.00059 0.00035 -0.00024 -3.08846 D37 -0.00202 0.00000 -0.00018 -0.00004 -0.00022 -0.00224 D38 -0.03531 -0.00001 -0.00002 -0.00044 -0.00046 -0.03578 D39 -3.11985 0.00000 -0.00044 -0.00004 -0.00048 -3.12033 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.008931 0.001800 NO RMS Displacement 0.001806 0.001200 NO Predicted change in Energy=-3.281560D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039873 0.018053 -0.004141 2 8 0 0.013927 -0.003605 1.459941 3 6 0 1.118890 0.008526 2.135411 4 6 0 2.464054 0.179421 1.534942 5 6 0 3.617435 -0.106115 2.419514 6 6 0 3.420488 -0.313140 3.741558 7 6 0 2.109264 -0.301384 4.305870 8 6 0 0.976282 -0.134117 3.544154 9 8 0 -0.228131 -0.172214 4.124062 10 1 0 -0.942384 -0.060619 3.479714 11 1 0 1.979965 -0.459067 5.370730 12 1 0 4.263310 -0.507800 4.394539 13 6 0 4.954222 -0.195525 1.782330 14 8 0 5.088113 -0.148675 0.584365 15 1 0 5.808389 -0.324443 2.469400 16 35 0 2.495934 2.171665 1.163816 17 1 0 2.583565 -0.268558 0.550459 18 1 0 -1.095702 -0.066983 -0.236163 19 1 0 0.366527 0.960121 -0.362893 20 1 0 0.510351 -0.836600 -0.394577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.465231 0.000000 3 C 2.433209 1.295125 0.000000 4 C 2.943546 2.458097 1.482982 0.000000 5 C 4.389240 3.730490 2.517258 1.481313 0.000000 6 C 5.110191 4.111720 2.824984 2.454901 1.352571 7 C 4.826699 3.546606 2.405780 2.834624 2.423024 8 C 3.694067 2.299370 1.423110 2.519664 2.870765 9 O 4.136871 2.680403 2.408706 3.751672 4.206926 10 H 3.599717 2.235456 2.461865 3.929832 4.681671 11 H 5.761652 4.400798 3.380442 3.918582 3.393459 12 H 6.175945 5.188769 3.906102 3.447737 2.116418 13 C 5.308303 4.954521 3.856951 2.530360 1.483575 14 O 5.164337 5.151218 4.264410 2.810148 2.352122 15 H 6.359079 5.890478 4.713154 3.508799 2.202370 16 Br 3.525973 3.313585 2.742156 2.026767 2.832459 17 H 2.696693 2.738685 2.175804 1.088198 2.142112 18 H 1.084361 2.027822 3.245686 3.983640 5.409973 19 H 1.086902 2.091846 2.777247 2.934431 4.409881 20 H 1.088861 2.092739 2.735945 2.927849 4.255196 6 7 8 9 10 6 C 0.000000 7 C 1.427548 0.000000 8 C 2.458691 1.375441 0.000000 9 O 3.671319 2.348011 1.337293 0.000000 10 H 4.378011 3.170656 1.921154 0.968399 0.000000 11 H 2.179588 1.084210 2.109349 2.551892 3.503545 12 H 1.083801 2.165729 3.415750 4.512074 5.304350 13 C 2.490933 3.804371 4.351069 5.686917 6.137530 14 O 3.574338 4.769325 5.066332 6.386897 6.690120 15 H 2.705658 4.129973 4.953845 6.261042 6.831053 16 Br 3.697812 4.017211 3.645817 4.655895 4.708345 17 H 3.299324 3.785386 3.400536 4.548137 4.588692 18 H 6.023190 5.563884 4.311429 4.446944 3.719044 19 H 5.272038 5.140610 4.102947 4.665679 4.185783 20 H 5.084341 4.993714 4.027925 4.626539 4.209836 11 12 13 14 15 11 H 0.000000 12 H 2.483745 0.000000 13 C 4.668220 2.720020 0.000000 14 O 5.715437 3.914933 1.206335 0.000000 15 H 4.805484 2.475288 1.103761 2.025599 0.000000 16 Br 4.988497 4.554198 3.468332 3.526916 4.348271 17 H 4.861650 4.201872 2.672612 2.507645 3.752992 18 H 6.407083 7.096247 6.379060 6.238550 7.419759 19 H 6.123047 6.322409 5.194655 4.941670 6.267842 20 H 5.961633 6.093311 4.989779 4.731541 6.044327 16 17 18 19 20 16 Br 0.000000 17 H 2.517653 0.000000 18 H 4.457727 3.767812 0.000000 19 H 2.886702 2.694276 1.791401 0.000000 20 H 3.926931 2.348187 1.787962 1.802747 0.000000 Stoichiometry C8H8BrO3(1+) Framework group C1[X(C8H8BrO3)] Deg. of freedom 54 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 -1.450238 -2.154706 1.509149 2 8 0 -1.930314 -0.984428 0.769635 3 6 0 -1.163266 -0.009785 0.396734 4 6 0 0.312250 -0.003213 0.545208 5 6 0 0.987736 1.295443 0.318275 6 6 0 0.292304 2.340124 -0.186169 7 6 0 -1.102065 2.232586 -0.472637 8 6 0 -1.827127 1.094057 -0.208298 9 8 0 -3.139951 1.066375 -0.461439 10 1 0 -3.536966 0.218135 -0.215136 11 1 0 -1.633637 3.081820 -0.887056 12 1 0 0.786403 3.287570 -0.367381 13 6 0 2.415663 1.393814 0.708587 14 8 0 2.976503 0.495736 1.286652 15 1 0 2.921296 2.341166 0.453350 16 35 0 0.880798 -1.225868 -0.967951 17 1 0 0.682518 -0.506003 1.436432 18 1 0 -2.346315 -2.729804 1.714447 19 1 0 -0.759216 -2.713970 0.883795 20 1 0 -0.983448 -1.824906 2.435949 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8344645 0.6308288 0.4709187 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 626 primitive gaussians, 424 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1024.0784074871 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 398 RedAO= T EigKep= 2.01D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Initial guess from the checkpoint file: "/scratch/webmo-13362/152152/Gau-3040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000075 0.000161 -0.000400 Ang= 0.05 deg. 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) = -3109.32623224 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0016 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 0.000024182 -0.000026959 -0.000012290 2 8 -0.000048993 0.000026770 -0.000033967 3 6 0.000045428 -0.000005083 0.000101425 4 6 -0.000020037 0.000009274 -0.000036413 5 6 0.000112041 -0.000020444 -0.000002318 6 6 -0.000066179 0.000005491 0.000012715 7 6 0.000043857 0.000007351 0.000000579 8 6 -0.000045562 0.000000074 -0.000060261 9 8 0.000003876 0.000003321 -0.000015625 10 1 0.000014631 0.000011429 0.000009722 11 1 -0.000022701 0.000008815 0.000004385 12 1 0.000008863 0.000008500 -0.000001164 13 6 -0.000084332 0.000019872 0.000021221 14 8 0.000015589 -0.000015166 0.000008983 15 1 0.000009282 -0.000003818 0.000009723 16 35 -0.000005905 -0.000019648 -0.000011309 17 1 0.000013054 0.000005296 0.000002908 18 1 -0.000000396 -0.000006241 -0.000004667 19 1 -0.000000337 -0.000005116 0.000000190 20 1 0.000003638 -0.000003715 0.000006164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112041 RMS 0.000030617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064611 RMS 0.000014175 Search for a local minimum. Step number 10 out of a maximum of 101 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 5 4 6 7 8 9 10 DE= -6.17D-07 DEPred=-3.28D-07 R= 1.88D+00 Trust test= 1.88D+00 RLast= 1.05D-02 DXMaxT set to 1.18D-01 ITU= 0 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00349 0.01002 0.01236 0.01522 0.01784 Eigenvalues --- 0.01971 0.02116 0.02203 0.02247 0.02447 Eigenvalues --- 0.02615 0.03771 0.04635 0.07198 0.07561 Eigenvalues --- 0.10137 0.10745 0.12069 0.14135 0.15054 Eigenvalues --- 0.15893 0.15996 0.16002 0.16027 0.16270 Eigenvalues --- 0.16578 0.17249 0.22155 0.22491 0.23530 Eigenvalues --- 0.24393 0.24847 0.25012 0.25668 0.32089 Eigenvalues --- 0.32870 0.33974 0.34505 0.34685 0.34947 Eigenvalues --- 0.35004 0.35164 0.35409 0.35451 0.36016 Eigenvalues --- 0.38915 0.40275 0.42629 0.45938 0.50077 Eigenvalues --- 0.53340 0.58468 0.66265 0.91823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.51599479D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26096 -0.31920 0.01130 0.04039 0.00656 Iteration 1 RMS(Cart)= 0.00043556 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76889 -0.00001 -0.00001 0.00001 0.00000 2.76888 R2 2.04915 0.00000 0.00000 0.00001 0.00001 2.04916 R3 2.05395 0.00000 0.00000 -0.00001 -0.00001 2.05394 R4 2.05765 -0.00001 -0.00001 -0.00001 -0.00002 2.05763 R5 2.44743 0.00005 0.00007 0.00005 0.00012 2.44755 R6 2.80243 0.00001 0.00007 -0.00001 0.00005 2.80248 R7 2.68929 -0.00005 -0.00006 -0.00009 -0.00015 2.68913 R8 2.79928 0.00003 0.00011 0.00003 0.00013 2.79941 R9 3.83003 -0.00002 -0.00006 -0.00014 -0.00020 3.82983 R10 2.05640 0.00000 -0.00001 0.00001 0.00000 2.05640 R11 2.55599 0.00000 -0.00002 0.00005 0.00002 2.55601 R12 2.80355 -0.00006 -0.00006 -0.00014 -0.00019 2.80336 R13 2.69767 -0.00002 -0.00006 -0.00004 -0.00010 2.69758 R14 2.04809 0.00001 -0.00003 0.00004 0.00001 2.04810 R15 2.59921 0.00001 -0.00002 0.00007 0.00005 2.59926 R16 2.04886 0.00001 -0.00002 0.00003 0.00001 2.04887 R17 2.52712 -0.00002 0.00000 -0.00003 -0.00003 2.52709 R18 1.83001 -0.00002 -0.00002 -0.00001 -0.00003 1.82997 R19 2.27964 0.00000 -0.00001 0.00003 0.00002 2.27967 R20 2.08581 0.00001 -0.00006 0.00006 0.00000 2.08581 A1 1.82182 0.00000 -0.00005 0.00005 0.00000 1.82182 A2 1.90593 -0.00001 -0.00006 -0.00003 -0.00009 1.90584 A3 1.90513 0.00000 0.00003 0.00002 0.00005 1.90518 A4 1.94058 0.00000 0.00003 -0.00003 0.00000 1.94058 A5 1.93237 0.00000 0.00002 0.00000 0.00002 1.93239 A6 1.95306 0.00001 0.00002 -0.00001 0.00002 1.95307 A7 2.15595 -0.00003 0.00002 -0.00009 -0.00007 2.15588 A8 2.16976 -0.00002 -0.00002 -0.00007 -0.00008 2.16967 A9 2.01512 0.00000 -0.00003 0.00002 -0.00001 2.01511 A10 2.09817 0.00002 0.00004 0.00005 0.00009 2.09826 A11 2.02891 -0.00001 -0.00005 -0.00001 -0.00006 2.02885 A12 1.77388 -0.00001 0.00009 0.00000 0.00009 1.77397 A13 2.00258 0.00002 0.00002 0.00002 0.00005 2.00263 A14 1.86145 0.00002 0.00007 0.00003 0.00010 1.86155 A15 1.95560 0.00000 -0.00012 -0.00002 -0.00014 1.95546 A16 1.81035 -0.00001 0.00004 -0.00003 0.00001 1.81036 A17 2.09417 -0.00002 0.00000 -0.00003 -0.00002 2.09415 A18 2.04511 0.00000 0.00003 -0.00002 0.00001 2.04512 A19 2.14335 0.00001 -0.00004 0.00005 0.00001 2.14336 A20 2.11632 0.00001 0.00001 0.00003 0.00004 2.11636 A21 2.09804 -0.00002 -0.00006 -0.00007 -0.00013 2.09791 A22 2.06872 0.00001 0.00004 0.00005 0.00009 2.06880 A23 2.13967 0.00000 0.00003 -0.00002 0.00000 2.13968 A24 2.09046 0.00002 0.00005 0.00008 0.00012 2.09058 A25 2.05259 -0.00002 -0.00008 -0.00005 -0.00013 2.05246 A26 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 A27 2.12043 0.00002 0.00005 0.00004 0.00009 2.12052 A28 2.09239 -0.00001 -0.00006 -0.00003 -0.00008 2.09230 A29 1.95245 0.00000 0.00004 -0.00004 -0.00001 1.95244 A30 2.12255 0.00002 0.00003 0.00002 0.00005 2.12260 A31 2.02305 0.00000 0.00009 -0.00004 0.00004 2.02309 A32 2.13744 -0.00001 -0.00011 0.00002 -0.00009 2.13735 D1 3.07777 0.00000 -0.00077 -0.00071 -0.00148 3.07629 D2 -1.12895 -0.00001 -0.00079 -0.00073 -0.00152 -1.13048 D3 1.01124 0.00000 -0.00078 -0.00074 -0.00152 1.00971 D4 0.10959 0.00001 0.00012 0.00042 0.00054 0.11013 D5 -3.04980 0.00001 0.00028 0.00026 0.00055 -3.04925 D6 -2.93232 0.00000 -0.00006 -0.00019 -0.00025 -2.93257 D7 1.33805 -0.00001 -0.00018 -0.00023 -0.00041 1.33765 D8 -0.60274 0.00000 -0.00028 -0.00021 -0.00049 -0.60323 D9 0.22787 0.00000 -0.00023 -0.00003 -0.00026 0.22761 D10 -1.78494 -0.00001 -0.00035 -0.00007 -0.00041 -1.78535 D11 2.55745 0.00000 -0.00045 -0.00005 -0.00050 2.55695 D12 2.99873 0.00000 0.00004 0.00011 0.00016 2.99889 D13 -0.08656 0.00000 0.00011 -0.00012 -0.00001 -0.08657 D14 -0.15987 0.00000 0.00020 -0.00004 0.00016 -0.15971 D15 3.03802 0.00000 0.00026 -0.00027 -0.00001 3.03801 D16 -0.16304 0.00001 0.00015 0.00002 0.00017 -0.16287 D17 2.94359 0.00001 0.00004 0.00008 0.00012 2.94370 D18 1.79995 0.00000 0.00028 0.00004 0.00032 1.80026 D19 -1.37661 0.00000 0.00017 0.00010 0.00026 -1.37635 D20 -2.51361 0.00000 0.00030 0.00002 0.00032 -2.51329 D21 0.59301 0.00000 0.00019 0.00007 0.00027 0.59328 D22 0.03230 0.00000 -0.00004 0.00007 0.00003 0.03233 D23 -3.12577 0.00000 -0.00013 0.00015 0.00002 -3.12575 D24 -3.07228 0.00000 0.00007 0.00001 0.00008 -3.07220 D25 0.05283 0.00000 -0.00001 0.00009 0.00008 0.05291 D26 -0.10422 -0.00001 -0.00001 -0.00029 -0.00031 -0.10453 D27 3.05535 0.00000 -0.00007 -0.00014 -0.00021 3.05514 D28 3.00134 -0.00001 -0.00013 -0.00023 -0.00036 3.00098 D29 -0.12227 0.00000 -0.00018 -0.00008 -0.00027 -0.12254 D30 0.04557 0.00000 0.00002 -0.00014 -0.00013 0.04545 D31 -3.12962 0.00000 -0.00014 0.00010 -0.00003 -3.12966 D32 -3.07981 0.00000 0.00010 -0.00023 -0.00012 -3.07993 D33 0.02818 0.00000 -0.00005 0.00002 -0.00003 0.02815 D34 0.02021 0.00000 -0.00010 0.00012 0.00002 0.02024 D35 3.10644 0.00000 -0.00016 0.00035 0.00020 3.10664 D36 -3.08846 0.00000 0.00005 -0.00012 -0.00007 -3.08854 D37 -0.00224 0.00000 -0.00001 0.00011 0.00010 -0.00214 D38 -0.03578 -0.00001 -0.00014 -0.00019 -0.00033 -0.03610 D39 -3.12033 -0.00001 -0.00007 -0.00043 -0.00050 -3.12083 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002013 0.001800 NO RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-5.005610D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039854 0.018128 -0.004109 2 8 0 0.013847 -0.003153 1.459983 3 6 0 1.118876 0.008672 2.135473 4 6 0 2.464035 0.179470 1.534893 5 6 0 3.617457 -0.106115 2.419515 6 6 0 3.420447 -0.313251 3.741544 7 6 0 2.109262 -0.301618 4.305819 8 6 0 0.976263 -0.134210 3.544109 9 8 0 -0.228081 -0.172223 4.124124 10 1 0 -0.942355 -0.060098 3.479916 11 1 0 1.979821 -0.459412 5.370654 12 1 0 4.263335 -0.507909 4.394451 13 6 0 4.954168 -0.195498 1.782407 14 8 0 5.088120 -0.148920 0.584425 15 1 0 5.808370 -0.324234 2.469472 16 35 0 2.496044 2.171523 1.163335 17 1 0 2.583574 -0.268752 0.550524 18 1 0 -1.095582 -0.068048 -0.236197 19 1 0 0.365577 0.960578 -0.362941 20 1 0 0.511304 -0.835992 -0.394364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.465231 0.000000 3 C 2.433219 1.295189 0.000000 4 C 2.943469 2.458126 1.483011 0.000000 5 C 4.389227 3.730591 2.517293 1.481384 0.000000 6 C 5.110128 4.111765 2.824948 2.454957 1.352583 7 C 4.826636 3.546636 2.405732 2.834668 2.423019 8 C 3.693989 2.299349 1.423029 2.519684 2.870785 9 O 4.136903 2.680441 2.408682 3.751705 4.206927 10 H 3.599869 2.235553 2.461895 3.929885 4.681715 11 H 5.761528 4.400747 3.380344 3.918635 3.393508 12 H 6.175878 5.188837 3.906080 3.447759 2.116357 13 C 5.308250 4.954566 3.856916 2.530341 1.483472 14 O 5.164339 5.151320 4.264445 2.810170 2.352070 15 H 6.359051 5.890556 4.713145 3.508808 2.202310 16 Br 3.525735 3.313384 2.742183 2.026660 2.832524 17 H 2.696718 2.738824 2.175861 1.088198 2.142077 18 H 1.084368 2.027824 3.245693 3.983578 5.409898 19 H 1.086898 2.091780 2.777707 2.935205 4.410739 20 H 1.088850 2.092769 2.735447 2.926833 4.254271 6 7 8 9 10 6 C 0.000000 7 C 1.427497 0.000000 8 C 2.458673 1.375468 0.000000 9 O 3.671242 2.347963 1.337276 0.000000 10 H 4.377965 3.170617 1.921122 0.968381 0.000000 11 H 2.179625 1.084217 2.109301 2.551695 3.503348 12 H 1.083807 2.165743 3.415783 4.512049 5.304348 13 C 2.490860 3.804256 4.350985 5.686817 6.137495 14 O 3.574289 4.769244 5.066292 6.386862 6.690171 15 H 2.705635 4.129901 4.953807 6.260968 6.831036 16 Br 3.698079 4.017615 3.646124 4.656208 4.708425 17 H 3.299235 3.785274 3.400457 4.548114 4.588796 18 H 6.023045 5.563766 4.311338 4.447000 3.719279 19 H 5.272729 5.141099 4.103235 4.665771 4.185692 20 H 5.083513 4.993069 4.027438 4.626446 4.210128 11 12 13 14 15 11 H 0.000000 12 H 2.483900 0.000000 13 C 4.668180 2.719857 0.000000 14 O 5.715411 3.914772 1.206347 0.000000 15 H 4.805509 2.475159 1.103763 2.025561 0.000000 16 Br 4.988971 4.554424 3.468200 3.526819 4.348137 17 H 4.861535 4.201734 2.672567 2.507640 3.752965 18 H 6.406875 7.096081 6.378909 6.238440 7.419624 19 H 6.123420 6.323112 5.195594 4.942763 6.268756 20 H 5.961022 6.092464 4.988747 4.730469 6.043373 16 17 18 19 20 16 Br 0.000000 17 H 2.517566 0.000000 18 H 4.458042 3.767678 0.000000 19 H 2.887004 2.695400 1.791402 0.000000 20 H 3.925654 2.347100 1.787970 1.802744 0.000000 Stoichiometry C8H8BrO3(1+) Framework group C1[X(C8H8BrO3)] Deg. of freedom 54 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 -1.449835 -2.154841 1.509101 2 8 0 -1.930165 -0.984876 0.769260 3 6 0 -1.163311 -0.009924 0.396542 4 6 0 0.312227 -0.003142 0.545077 5 6 0 0.987492 1.295701 0.318090 6 6 0 0.291781 2.340268 -0.186239 7 6 0 -1.102562 2.232534 -0.472504 8 6 0 -1.827406 1.093820 -0.208220 9 8 0 -3.140199 1.065982 -0.461416 10 1 0 -3.537017 0.217531 -0.215596 11 1 0 -1.634442 3.081643 -0.886805 12 1 0 0.785798 3.287761 -0.367465 13 6 0 2.415332 1.394336 0.708259 14 8 0 2.976361 0.496509 1.286556 15 1 0 2.920862 2.341691 0.452817 16 35 0 0.881130 -1.225931 -0.967699 17 1 0 0.682564 -0.505633 1.436440 18 1 0 -2.345921 -2.729554 1.715472 19 1 0 -0.759529 -2.714649 0.883449 20 1 0 -0.982155 -1.824668 2.435306 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8344740 0.6308580 0.4708809 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 626 primitive gaussians, 424 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1024.0794869381 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 398 RedAO= T EigKep= 2.01D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Initial guess from the checkpoint file: "/scratch/webmo-13362/152152/Gau-3040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 0.000006 -0.000092 Ang= 0.01 deg. 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) = -3109.32623240 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0016 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 0.000011710 -0.000012900 -0.000001088 2 8 -0.000010797 0.000009223 -0.000011788 3 6 0.000009578 -0.000009078 0.000014393 4 6 -0.000000229 -0.000015314 0.000003090 5 6 0.000032258 0.000000660 -0.000001792 6 6 -0.000024235 0.000002604 0.000002133 7 6 0.000007651 0.000013063 0.000004146 8 6 -0.000016029 0.000018519 -0.000012876 9 8 0.000000324 -0.000000283 -0.000009689 10 1 -0.000000682 0.000008094 -0.000002268 11 1 -0.000009108 0.000006854 0.000001561 12 1 0.000000006 0.000006515 0.000005703 13 6 -0.000026045 0.000004073 -0.000003256 14 8 0.000005440 -0.000009086 0.000012755 15 1 0.000005350 -0.000001873 0.000014493 16 35 -0.000000236 -0.000006203 -0.000007312 17 1 0.000004340 0.000004066 0.000000402 18 1 0.000003199 -0.000005934 -0.000004501 19 1 0.000003120 -0.000005826 -0.000006140 20 1 0.000004385 -0.000007174 0.000002035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032258 RMS 0.000009891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017437 RMS 0.000004062 Search for a local minimum. Step number 11 out of a maximum of 101 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 5 4 6 7 8 9 10 11 DE= -1.60D-07 DEPred=-5.01D-08 R= 3.20D+00 Trust test= 3.20D+00 RLast= 3.15D-03 DXMaxT set to 1.18D-01 ITU= 0 0 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00331 0.01006 0.01276 0.01522 0.01782 Eigenvalues --- 0.01964 0.02103 0.02226 0.02266 0.02393 Eigenvalues --- 0.02664 0.03547 0.04725 0.07185 0.07564 Eigenvalues --- 0.10105 0.10734 0.12061 0.14062 0.14926 Eigenvalues --- 0.15876 0.15991 0.16008 0.16071 0.16311 Eigenvalues --- 0.16562 0.17076 0.22140 0.22369 0.23655 Eigenvalues --- 0.24367 0.24448 0.25027 0.25197 0.30753 Eigenvalues --- 0.32931 0.33545 0.34393 0.34712 0.34945 Eigenvalues --- 0.35017 0.35170 0.35444 0.35503 0.35908 Eigenvalues --- 0.38489 0.40268 0.41839 0.45957 0.50088 Eigenvalues --- 0.53091 0.58204 0.66446 0.91740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.20620 -0.15433 -0.14612 0.09164 0.00261 Iteration 1 RMS(Cart)= 0.00011112 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76888 -0.00001 0.00000 -0.00002 -0.00002 2.76887 R2 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R3 2.05394 0.00000 -0.00001 0.00001 0.00000 2.05394 R4 2.05763 0.00000 -0.00001 0.00000 -0.00001 2.05762 R5 2.44755 0.00001 0.00003 0.00000 0.00003 2.44758 R6 2.80248 0.00000 0.00002 -0.00001 0.00001 2.80249 R7 2.68913 -0.00001 -0.00005 0.00000 -0.00005 2.68909 R8 2.79941 0.00000 0.00003 -0.00001 0.00002 2.79943 R9 3.82983 0.00000 -0.00004 0.00003 -0.00001 3.82982 R10 2.05640 0.00000 -0.00001 0.00000 -0.00001 2.05639 R11 2.55601 0.00000 0.00001 0.00000 0.00001 2.55602 R12 2.80336 -0.00002 -0.00007 -0.00001 -0.00008 2.80328 R13 2.69758 0.00000 -0.00002 -0.00001 -0.00003 2.69755 R14 2.04810 0.00000 0.00001 0.00001 0.00001 2.04811 R15 2.59926 0.00000 0.00000 0.00002 0.00002 2.59928 R16 2.04887 0.00000 0.00001 0.00000 0.00000 2.04888 R17 2.52709 -0.00001 -0.00001 -0.00001 -0.00002 2.52707 R18 1.82997 0.00000 -0.00001 0.00001 -0.00001 1.82997 R19 2.27967 -0.00001 0.00000 -0.00001 0.00000 2.27967 R20 2.08581 0.00001 0.00001 0.00002 0.00003 2.08584 A1 1.82182 0.00000 -0.00001 -0.00001 -0.00002 1.82180 A2 1.90584 0.00000 0.00000 0.00000 -0.00001 1.90583 A3 1.90518 0.00000 -0.00002 0.00002 0.00000 1.90518 A4 1.94058 0.00000 -0.00001 -0.00001 -0.00001 1.94056 A5 1.93239 0.00000 0.00001 0.00000 0.00001 1.93240 A6 1.95307 0.00000 0.00002 0.00000 0.00002 1.95310 A7 2.15588 -0.00001 -0.00001 -0.00003 -0.00005 2.15583 A8 2.16967 0.00000 0.00000 -0.00002 -0.00002 2.16965 A9 2.01511 0.00000 -0.00002 0.00002 0.00000 2.01512 A10 2.09826 0.00000 0.00002 -0.00001 0.00002 2.09828 A11 2.02885 0.00000 -0.00001 0.00001 0.00001 2.02885 A12 1.77397 -0.00001 -0.00004 0.00000 -0.00004 1.77392 A13 2.00263 0.00000 0.00006 -0.00001 0.00005 2.00268 A14 1.86155 0.00000 0.00002 0.00000 0.00002 1.86157 A15 1.95546 0.00000 -0.00001 0.00002 0.00001 1.95547 A16 1.81036 0.00000 -0.00003 -0.00003 -0.00006 1.81030 A17 2.09415 -0.00001 -0.00003 -0.00001 -0.00004 2.09411 A18 2.04512 0.00000 0.00001 0.00000 0.00001 2.04513 A19 2.14336 0.00001 0.00002 0.00001 0.00003 2.14339 A20 2.11636 0.00001 0.00002 0.00001 0.00003 2.11639 A21 2.09791 -0.00001 -0.00005 0.00000 -0.00005 2.09786 A22 2.06880 0.00000 0.00003 -0.00001 0.00002 2.06882 A23 2.13968 0.00000 0.00000 0.00000 0.00000 2.13967 A24 2.09058 0.00000 0.00004 -0.00001 0.00003 2.09061 A25 2.05246 0.00000 -0.00005 0.00002 -0.00003 2.05243 A26 2.06900 0.00000 -0.00001 0.00000 -0.00001 2.06899 A27 2.12052 0.00000 0.00003 0.00000 0.00002 2.12054 A28 2.09230 0.00000 -0.00002 0.00000 -0.00002 2.09228 A29 1.95244 0.00000 0.00001 0.00000 0.00001 1.95245 A30 2.12260 0.00001 0.00003 -0.00001 0.00002 2.12262 A31 2.02309 0.00000 0.00000 -0.00001 -0.00001 2.02308 A32 2.13735 0.00000 -0.00004 0.00002 -0.00002 2.13733 D1 3.07629 0.00000 -0.00015 -0.00018 -0.00033 3.07596 D2 -1.13048 0.00000 -0.00016 -0.00020 -0.00036 -1.13084 D3 1.00971 0.00000 -0.00015 -0.00019 -0.00034 1.00938 D4 0.11013 0.00000 0.00015 0.00011 0.00026 0.11039 D5 -3.04925 0.00000 0.00012 0.00008 0.00020 -3.04905 D6 -2.93257 0.00000 -0.00006 0.00001 -0.00005 -2.93263 D7 1.33765 0.00000 -0.00005 0.00000 -0.00005 1.33759 D8 -0.60323 0.00000 -0.00001 0.00004 0.00002 -0.60321 D9 0.22761 0.00000 -0.00003 0.00004 0.00001 0.22762 D10 -1.78535 0.00000 -0.00002 0.00003 0.00001 -1.78534 D11 2.55695 0.00000 0.00002 0.00007 0.00009 2.55704 D12 2.99889 0.00000 0.00002 -0.00002 0.00000 2.99889 D13 -0.08657 0.00000 0.00006 0.00011 0.00016 -0.08641 D14 -0.15971 0.00000 -0.00001 -0.00005 -0.00006 -0.15976 D15 3.03801 0.00000 0.00003 0.00008 0.00011 3.03812 D16 -0.16287 0.00000 0.00007 -0.00002 0.00005 -0.16282 D17 2.94370 0.00000 0.00007 -0.00008 0.00000 2.94370 D18 1.80026 0.00000 0.00003 -0.00001 0.00001 1.80028 D19 -1.37635 0.00000 0.00003 -0.00007 -0.00004 -1.37639 D20 -2.51329 0.00000 0.00000 -0.00004 -0.00004 -2.51334 D21 0.59328 0.00000 0.00000 -0.00010 -0.00010 0.59318 D22 0.03233 0.00000 -0.00006 0.00001 -0.00005 0.03228 D23 -3.12575 0.00000 -0.00002 -0.00002 -0.00004 -3.12579 D24 -3.07220 0.00000 -0.00006 0.00007 0.00001 -3.07219 D25 0.05291 0.00000 -0.00002 0.00004 0.00001 0.05292 D26 -0.10453 0.00000 -0.00012 0.00005 -0.00007 -0.10459 D27 3.05514 0.00000 -0.00008 0.00004 -0.00004 3.05510 D28 3.00098 0.00000 -0.00011 -0.00001 -0.00012 3.00085 D29 -0.12254 0.00000 -0.00008 -0.00002 -0.00009 -0.12263 D30 0.04545 0.00000 0.00002 -0.00002 -0.00001 0.04544 D31 -3.12966 0.00000 -0.00005 -0.00006 -0.00011 -3.12977 D32 -3.07993 0.00000 -0.00002 0.00001 -0.00001 -3.07994 D33 0.02815 0.00000 -0.00009 -0.00003 -0.00011 0.02804 D34 0.02024 0.00000 0.00002 0.00004 0.00006 0.02030 D35 3.10664 0.00000 -0.00002 -0.00008 -0.00010 3.10653 D36 -3.08854 0.00000 0.00008 0.00008 0.00016 -3.08838 D37 -0.00214 0.00000 0.00004 -0.00004 0.00000 -0.00214 D38 -0.03610 0.00000 -0.00009 -0.00016 -0.00024 -0.03635 D39 -3.12083 0.00000 -0.00005 -0.00003 -0.00008 -3.12091 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000461 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-6.902383D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4652 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0844 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0888 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2952 -DE/DX = 0.0 ! ! R6 R(3,4) 1.483 -DE/DX = 0.0 ! ! R7 R(3,8) 1.423 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4814 -DE/DX = 0.0 ! ! R9 R(4,16) 2.0267 -DE/DX = 0.0 ! ! R10 R(4,17) 1.0882 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3526 -DE/DX = 0.0 ! ! R12 R(5,13) 1.4835 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4275 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3755 -DE/DX = 0.0 ! ! R16 R(7,11) 1.0842 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3373 -DE/DX = 0.0 ! ! R18 R(9,10) 0.9684 -DE/DX = 0.0 ! ! R19 R(13,14) 1.2063 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1038 -DE/DX = 0.0 ! ! A1 A(2,1,18) 104.3824 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.1965 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.1588 -DE/DX = 0.0 ! ! A4 A(18,1,19) 111.187 -DE/DX = 0.0 ! ! A5 A(18,1,20) 110.7177 -DE/DX = 0.0 ! ! A6 A(19,1,20) 111.9028 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.5228 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.3131 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.4576 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.2215 -DE/DX = 0.0 ! ! A11 A(3,4,5) 116.2443 -DE/DX = 0.0 ! ! A12 A(3,4,16) 101.6408 -DE/DX = 0.0 ! ! A13 A(3,4,17) 114.7422 -DE/DX = 0.0 ! ! A14 A(5,4,16) 106.6589 -DE/DX = 0.0 ! ! A15 A(5,4,17) 112.0394 -DE/DX = 0.0 ! ! A16 A(16,4,17) 103.7262 -DE/DX = 0.0 ! ! A17 A(4,5,6) 119.9857 -DE/DX = 0.0 ! ! A18 A(4,5,13) 117.1767 -DE/DX = 0.0 ! ! A19 A(6,5,13) 122.8054 -DE/DX = 0.0 ! ! A20 A(5,6,7) 121.2584 -DE/DX = 0.0 ! ! A21 A(5,6,12) 120.2013 -DE/DX = 0.0 ! ! A22 A(7,6,12) 118.5337 -DE/DX = 0.0 ! ! A23 A(6,7,8) 122.5945 -DE/DX = 0.0 ! ! A24 A(6,7,11) 119.7816 -DE/DX = 0.0 ! ! A25 A(8,7,11) 117.5973 -DE/DX = 0.0 ! ! A26 A(3,8,7) 118.5451 -DE/DX = 0.0 ! ! A27 A(3,8,9) 121.4968 -DE/DX = 0.0 ! ! A28 A(7,8,9) 119.8801 -DE/DX = 0.0 ! ! A29 A(8,9,10) 111.8668 -DE/DX = 0.0 ! ! A30 A(5,13,14) 121.6158 -DE/DX = 0.0 ! ! A31 A(5,13,15) 115.9145 -DE/DX = 0.0 ! ! A32 A(14,13,15) 122.4612 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 176.2583 -DE/DX = 0.0 ! ! D2 D(19,1,2,3) -64.7715 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 57.8524 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 6.3102 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -174.7092 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -168.0241 -DE/DX = 0.0 ! ! D7 D(2,3,4,16) 76.6414 -DE/DX = 0.0 ! ! D8 D(2,3,4,17) -34.5627 -DE/DX = 0.0 ! ! D9 D(8,3,4,5) 13.0412 -DE/DX = 0.0 ! ! D10 D(8,3,4,16) -102.2933 -DE/DX = 0.0 ! ! D11 D(8,3,4,17) 146.5025 -DE/DX = 0.0 ! ! D12 D(2,3,8,7) 171.8239 -DE/DX = 0.0 ! ! D13 D(2,3,8,9) -4.9601 -DE/DX = 0.0 ! ! D14 D(4,3,8,7) -9.1505 -DE/DX = 0.0 ! ! D15 D(4,3,8,9) 174.0654 -DE/DX = 0.0 ! ! D16 D(3,4,5,6) -9.3318 -DE/DX = 0.0 ! ! D17 D(3,4,5,13) 168.6618 -DE/DX = 0.0 ! ! D18 D(16,4,5,6) 103.1475 -DE/DX = 0.0 ! ! D19 D(16,4,5,13) -78.8589 -DE/DX = 0.0 ! ! D20 D(17,4,5,6) -144.0011 -DE/DX = 0.0 ! ! D21 D(17,4,5,13) 33.9924 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 1.8524 -DE/DX = 0.0 ! ! D23 D(4,5,6,12) -179.0921 -DE/DX = 0.0 ! ! D24 D(13,5,6,7) -176.0239 -DE/DX = 0.0 ! ! D25 D(13,5,6,12) 3.0316 -DE/DX = 0.0 ! ! D26 D(4,5,13,14) -5.989 -DE/DX = 0.0 ! ! D27 D(4,5,13,15) 175.0467 -DE/DX = 0.0 ! ! D28 D(6,5,13,14) 171.9433 -DE/DX = 0.0 ! ! D29 D(6,5,13,15) -7.021 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) 2.6038 -DE/DX = 0.0 ! ! D31 D(5,6,7,11) -179.3161 -DE/DX = 0.0 ! ! D32 D(12,6,7,8) -176.467 -DE/DX = 0.0 ! ! D33 D(12,6,7,11) 1.6131 -DE/DX = 0.0 ! ! D34 D(6,7,8,3) 1.1596 -DE/DX = 0.0 ! ! D35 D(6,7,8,9) 177.9971 -DE/DX = 0.0 ! ! D36 D(11,7,8,3) -176.9602 -DE/DX = 0.0 ! ! D37 D(11,7,8,9) -0.1226 -DE/DX = 0.0 ! ! D38 D(3,8,9,10) -2.0685 -DE/DX = 0.0 ! ! D39 D(7,8,9,10) -178.8103 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039854 0.018128 -0.004109 2 8 0 0.013847 -0.003153 1.459983 3 6 0 1.118876 0.008672 2.135473 4 6 0 2.464035 0.179470 1.534893 5 6 0 3.617457 -0.106115 2.419515 6 6 0 3.420447 -0.313251 3.741544 7 6 0 2.109262 -0.301618 4.305819 8 6 0 0.976263 -0.134210 3.544109 9 8 0 -0.228081 -0.172223 4.124124 10 1 0 -0.942355 -0.060098 3.479916 11 1 0 1.979821 -0.459412 5.370654 12 1 0 4.263335 -0.507909 4.394451 13 6 0 4.954168 -0.195498 1.782407 14 8 0 5.088120 -0.148920 0.584425 15 1 0 5.808370 -0.324234 2.469472 16 35 0 2.496044 2.171523 1.163335 17 1 0 2.583574 -0.268752 0.550524 18 1 0 -1.095582 -0.068048 -0.236197 19 1 0 0.365577 0.960578 -0.362941 20 1 0 0.511304 -0.835992 -0.394364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.465231 0.000000 3 C 2.433219 1.295189 0.000000 4 C 2.943469 2.458126 1.483011 0.000000 5 C 4.389227 3.730591 2.517293 1.481384 0.000000 6 C 5.110128 4.111765 2.824948 2.454957 1.352583 7 C 4.826636 3.546636 2.405732 2.834668 2.423019 8 C 3.693989 2.299349 1.423029 2.519684 2.870785 9 O 4.136903 2.680441 2.408682 3.751705 4.206927 10 H 3.599869 2.235553 2.461895 3.929885 4.681715 11 H 5.761528 4.400747 3.380344 3.918635 3.393508 12 H 6.175878 5.188837 3.906080 3.447759 2.116357 13 C 5.308250 4.954566 3.856916 2.530341 1.483472 14 O 5.164339 5.151320 4.264445 2.810170 2.352070 15 H 6.359051 5.890556 4.713145 3.508808 2.202310 16 Br 3.525735 3.313384 2.742183 2.026660 2.832524 17 H 2.696718 2.738824 2.175861 1.088198 2.142077 18 H 1.084368 2.027824 3.245693 3.983578 5.409898 19 H 1.086898 2.091780 2.777707 2.935205 4.410739 20 H 1.088850 2.092769 2.735447 2.926833 4.254271 6 7 8 9 10 6 C 0.000000 7 C 1.427497 0.000000 8 C 2.458673 1.375468 0.000000 9 O 3.671242 2.347963 1.337276 0.000000 10 H 4.377965 3.170617 1.921122 0.968381 0.000000 11 H 2.179625 1.084217 2.109301 2.551695 3.503348 12 H 1.083807 2.165743 3.415783 4.512049 5.304348 13 C 2.490860 3.804256 4.350985 5.686817 6.137495 14 O 3.574289 4.769244 5.066292 6.386862 6.690171 15 H 2.705635 4.129901 4.953807 6.260968 6.831036 16 Br 3.698079 4.017615 3.646124 4.656208 4.708425 17 H 3.299235 3.785274 3.400457 4.548114 4.588796 18 H 6.023045 5.563766 4.311338 4.447000 3.719279 19 H 5.272729 5.141099 4.103235 4.665771 4.185692 20 H 5.083513 4.993069 4.027438 4.626446 4.210128 11 12 13 14 15 11 H 0.000000 12 H 2.483900 0.000000 13 C 4.668180 2.719857 0.000000 14 O 5.715411 3.914772 1.206347 0.000000 15 H 4.805509 2.475159 1.103763 2.025561 0.000000 16 Br 4.988971 4.554424 3.468200 3.526819 4.348137 17 H 4.861535 4.201734 2.672567 2.507640 3.752965 18 H 6.406875 7.096081 6.378909 6.238440 7.419624 19 H 6.123420 6.323112 5.195594 4.942763 6.268756 20 H 5.961022 6.092464 4.988747 4.730469 6.043373 16 17 18 19 20 16 Br 0.000000 17 H 2.517566 0.000000 18 H 4.458042 3.767678 0.000000 19 H 2.887004 2.695400 1.791402 0.000000 20 H 3.925654 2.347100 1.787970 1.802744 0.000000 Stoichiometry C8H8BrO3(1+) Framework group C1[X(C8H8BrO3)] Deg. of freedom 54 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 -1.449835 -2.154841 1.509101 2 8 0 -1.930165 -0.984876 0.769260 3 6 0 -1.163311 -0.009924 0.396542 4 6 0 0.312227 -0.003142 0.545077 5 6 0 0.987492 1.295701 0.318090 6 6 0 0.291781 2.340268 -0.186239 7 6 0 -1.102562 2.232534 -0.472504 8 6 0 -1.827406 1.093820 -0.208220 9 8 0 -3.140199 1.065982 -0.461416 10 1 0 -3.537017 0.217531 -0.215596 11 1 0 -1.634442 3.081643 -0.886805 12 1 0 0.785798 3.287761 -0.367465 13 6 0 2.415332 1.394336 0.708259 14 8 0 2.976361 0.496509 1.286556 15 1 0 2.920862 2.341691 0.452817 16 35 0 0.881130 -1.225931 -0.967699 17 1 0 0.682564 -0.505633 1.436440 18 1 0 -2.345921 -2.729554 1.715472 19 1 0 -0.759529 -2.714649 0.883449 20 1 0 -0.982155 -1.824668 2.435306 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8344740 0.6308580 0.4708809 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.99603 -62.64976 -56.47056 -56.46527 -56.46523 Alpha occ. eigenvalues -- -19.40203 -19.33974 -19.27853 -10.49409 -10.44382 Alpha occ. eigenvalues -- -10.43782 -10.41629 -10.41084 -10.39397 -10.38459 Alpha occ. eigenvalues -- -10.37945 -8.86757 -6.70126 -6.68459 -6.68441 Alpha occ. eigenvalues -- -2.81083 -2.80630 -2.80614 -2.79293 -2.79292 Alpha occ. eigenvalues -- -1.32071 -1.25559 -1.20951 -1.07242 -0.99201 Alpha occ. eigenvalues -- -0.97760 -0.93558 -0.89901 -0.84103 -0.81884 Alpha occ. eigenvalues -- -0.77225 -0.75387 -0.73242 -0.70420 -0.69015 Alpha occ. eigenvalues -- -0.65602 -0.64846 -0.63712 -0.61961 -0.60916 Alpha occ. eigenvalues -- -0.59422 -0.58435 -0.58014 -0.56382 -0.55637 Alpha occ. eigenvalues -- -0.54613 -0.54272 -0.50055 -0.46516 -0.45810 Alpha occ. eigenvalues -- -0.42119 -0.41669 Alpha virt. eigenvalues -- -0.31955 -0.22202 -0.19593 -0.14826 -0.14367 Alpha virt. eigenvalues -- -0.12775 -0.11330 -0.10353 -0.09365 -0.08968 Alpha virt. eigenvalues -- -0.08413 -0.07799 -0.06838 -0.06257 -0.05778 Alpha virt. eigenvalues -- -0.05447 -0.05194 -0.04148 -0.03298 -0.03185 Alpha virt. eigenvalues -- -0.02974 -0.02466 -0.02270 -0.01193 -0.00687 Alpha virt. eigenvalues -- -0.00084 0.00348 0.00776 0.01024 0.02035 Alpha virt. eigenvalues -- 0.02744 0.03156 0.03482 0.03736 0.04423 Alpha virt. eigenvalues -- 0.05015 0.05389 0.05907 0.06437 0.06809 Alpha virt. eigenvalues -- 0.07153 0.07944 0.08622 0.08894 0.09569 Alpha virt. eigenvalues -- 0.09903 0.10238 0.11743 0.12082 0.12481 Alpha virt. eigenvalues -- 0.13172 0.13772 0.14211 0.14827 0.15016 Alpha virt. eigenvalues -- 0.15512 0.16116 0.16966 0.17770 0.18756 Alpha virt. eigenvalues -- 0.19259 0.19831 0.20379 0.21050 0.21407 Alpha virt. eigenvalues -- 0.22953 0.23009 0.23187 0.24739 0.26135 Alpha virt. eigenvalues -- 0.27052 0.27921 0.28382 0.28889 0.29337 Alpha virt. eigenvalues -- 0.30117 0.30927 0.32056 0.33255 0.33829 Alpha virt. eigenvalues -- 0.34000 0.35202 0.36106 0.36907 0.38057 Alpha virt. eigenvalues -- 0.39067 0.40230 0.41085 0.42229 0.42406 Alpha virt. eigenvalues -- 0.42586 0.44007 0.45737 0.46289 0.46536 Alpha virt. eigenvalues -- 0.46901 0.48327 0.49251 0.49403 0.51076 Alpha virt. eigenvalues -- 0.51272 0.52591 0.53222 0.54021 0.55542 Alpha virt. eigenvalues -- 0.57162 0.57334 0.58617 0.59698 0.60487 Alpha virt. eigenvalues -- 0.61343 0.62074 0.62996 0.64258 0.65495 Alpha virt. eigenvalues -- 0.66634 0.67749 0.68204 0.69093 0.69749 Alpha virt. eigenvalues -- 0.72176 0.73679 0.75486 0.77403 0.78404 Alpha virt. eigenvalues -- 0.81172 0.84038 0.85118 0.86643 0.87292 Alpha virt. eigenvalues -- 0.88001 0.90026 0.91649 0.92745 0.94214 Alpha virt. eigenvalues -- 0.94854 0.95461 0.96327 0.98089 0.98858 Alpha virt. eigenvalues -- 1.00091 1.01386 1.02652 1.03327 1.04507 Alpha virt. eigenvalues -- 1.04947 1.07440 1.08172 1.08461 1.10046 Alpha virt. eigenvalues -- 1.13717 1.14692 1.15669 1.16492 1.18176 Alpha virt. eigenvalues -- 1.19018 1.20960 1.22444 1.24544 1.25664 Alpha virt. eigenvalues -- 1.27250 1.30525 1.33954 1.35086 1.36627 Alpha virt. eigenvalues -- 1.39610 1.40468 1.43667 1.44368 1.46914 Alpha virt. eigenvalues -- 1.47830 1.51322 1.52468 1.53587 1.56216 Alpha virt. eigenvalues -- 1.61108 1.62090 1.63642 1.65568 1.66369 Alpha virt. eigenvalues -- 1.68610 1.71339 1.72688 1.75181 1.76327 Alpha virt. eigenvalues -- 1.76606 1.78490 1.79011 1.82639 1.83106 Alpha virt. eigenvalues -- 1.85228 1.87027 1.89979 1.90201 1.93300 Alpha virt. eigenvalues -- 1.95894 1.96440 1.97516 2.00366 2.02014 Alpha virt. eigenvalues -- 2.03873 2.05978 2.07069 2.11017 2.14506 Alpha virt. eigenvalues -- 2.15661 2.19342 2.19696 2.22582 2.23762 Alpha virt. eigenvalues -- 2.27392 2.32806 2.35857 2.37683 2.40254 Alpha virt. eigenvalues -- 2.43041 2.46318 2.47964 2.51009 2.52201 Alpha virt. eigenvalues -- 2.54854 2.55732 2.58232 2.61391 2.62760 Alpha virt. eigenvalues -- 2.67387 2.69693 2.72225 2.75690 2.77958 Alpha virt. eigenvalues -- 2.80937 2.82259 2.84254 2.86123 2.87588 Alpha virt. eigenvalues -- 2.90802 2.95250 2.96288 2.99142 3.00425 Alpha virt. eigenvalues -- 3.02803 3.06066 3.08368 3.08725 3.10693 Alpha virt. eigenvalues -- 3.12537 3.16151 3.16731 3.18949 3.19498 Alpha virt. eigenvalues -- 3.24028 3.24489 3.25692 3.28616 3.29873 Alpha virt. eigenvalues -- 3.31021 3.31736 3.35767 3.36332 3.37496 Alpha virt. eigenvalues -- 3.38487 3.40306 3.41576 3.42842 3.45096 Alpha virt. eigenvalues -- 3.45473 3.47547 3.49024 3.52097 3.54137 Alpha virt. eigenvalues -- 3.55416 3.59242 3.62398 3.65332 3.68380 Alpha virt. eigenvalues -- 3.72784 3.75873 3.80017 3.81770 3.83695 Alpha virt. eigenvalues -- 3.85660 3.89341 3.95156 3.98383 4.00477 Alpha virt. eigenvalues -- 4.07956 4.19232 4.24537 4.43489 4.51504 Alpha virt. eigenvalues -- 4.62727 4.81419 4.87407 4.90039 4.92878 Alpha virt. eigenvalues -- 5.11175 5.18172 5.40376 5.71492 5.88272 Alpha virt. eigenvalues -- 5.89061 6.09168 6.10284 6.16566 6.18695 Alpha virt. eigenvalues -- 6.24392 6.64988 6.66653 6.70977 6.73009 Alpha virt. eigenvalues -- 6.77569 6.82213 6.83470 6.86256 6.86666 Alpha virt. eigenvalues -- 6.87243 7.06589 7.10658 7.14287 7.15439 Alpha virt. eigenvalues -- 7.23562 7.33144 7.45198 7.51022 7.64365 Alpha virt. eigenvalues -- 23.53542 23.71677 23.77075 23.81772 23.85215 Alpha virt. eigenvalues -- 23.90441 23.97524 24.04439 47.98872 49.80356 Alpha virt. eigenvalues -- 49.84053 49.85213 289.64754 289.70392 289.85635 Alpha virt. eigenvalues -- 1020.84039 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932550 0.177871 -0.017631 -0.060287 -0.131734 0.013466 2 O 0.177871 8.299003 0.131528 0.376937 -0.143608 0.052451 3 C -0.017631 0.131528 12.835242 -4.586249 2.419019 -2.191850 4 C -0.060287 0.376937 -4.586249 14.682021 -6.057669 1.861376 5 C -0.131734 -0.143608 2.419019 -6.057669 12.770685 -2.546412 6 C 0.013466 0.052451 -2.191850 1.861376 -2.546412 9.290092 7 C 0.028836 -0.084866 1.789547 -2.904093 1.993796 -1.648512 8 C 0.001630 -0.339218 -4.609183 2.175239 -2.287115 1.661745 9 O 0.000352 -0.008432 0.116939 -0.098477 0.046250 -0.066893 10 H 0.001819 0.032331 -0.099148 -0.027699 0.005232 -0.001445 11 H 0.000196 -0.000636 0.006300 0.007249 -0.004664 -0.028117 12 H 0.000198 0.000129 0.010027 0.022116 -0.085835 0.413312 13 C -0.019642 -0.006256 -0.356192 -0.029053 -0.159163 -0.299066 14 O 0.006075 0.000369 0.046159 0.125931 -0.219883 0.013996 15 H 0.000560 0.000063 -0.000135 0.089419 -0.120655 0.030086 16 Br 0.005738 0.011322 -0.085430 0.247512 -0.012512 -0.026817 17 H 0.002737 -0.007818 -0.062355 0.496375 -0.119711 0.021028 18 H 0.402570 -0.032292 0.002579 0.008623 0.002310 0.000369 19 H 0.414805 -0.022670 -0.030918 -0.004960 0.014477 0.004736 20 H 0.396997 -0.031749 0.029180 -0.044059 -0.007378 -0.004291 7 8 9 10 11 12 1 C 0.028836 0.001630 0.000352 0.001819 0.000196 0.000198 2 O -0.084866 -0.339218 -0.008432 0.032331 -0.000636 0.000129 3 C 1.789547 -4.609183 0.116939 -0.099148 0.006300 0.010027 4 C -2.904093 2.175239 -0.098477 -0.027699 0.007249 0.022116 5 C 1.993796 -2.287115 0.046250 0.005232 -0.004664 -0.085835 6 C -1.648512 1.661745 -0.066893 -0.001445 -0.028117 0.413312 7 C 8.820402 -2.361815 -0.167635 0.076702 0.412660 -0.004736 8 C -2.361815 11.390154 0.318891 0.029794 -0.041310 0.008311 9 O -0.167635 0.318891 7.967342 0.286572 0.000608 -0.000341 10 H 0.076702 0.029794 0.286572 0.374360 0.000075 0.000024 11 H 0.412660 -0.041310 0.000608 0.000075 0.485388 -0.004013 12 H -0.004736 0.008311 -0.000341 0.000024 -0.004013 0.508021 13 C -0.237196 0.242552 -0.001416 0.000520 -0.000582 -0.024016 14 O 0.030134 -0.025020 -0.000009 0.000002 -0.000011 0.000683 15 H 0.037585 -0.002372 -0.000010 0.000001 0.000036 0.007496 16 Br 0.000374 -0.005368 -0.005065 0.000115 -0.000373 0.000330 17 H -0.010552 0.006677 -0.000160 0.000025 0.000039 -0.000156 18 H 0.000561 -0.007888 0.000228 0.000089 -0.000001 0.000000 19 H 0.000168 -0.001501 0.000044 0.000071 -0.000002 0.000001 20 H 0.003551 0.021813 0.000028 0.000039 -0.000003 0.000000 13 14 15 16 17 18 1 C -0.019642 0.006075 0.000560 0.005738 0.002737 0.402570 2 O -0.006256 0.000369 0.000063 0.011322 -0.007818 -0.032292 3 C -0.356192 0.046159 -0.000135 -0.085430 -0.062355 0.002579 4 C -0.029053 0.125931 0.089419 0.247512 0.496375 0.008623 5 C -0.159163 -0.219883 -0.120655 -0.012512 -0.119711 0.002310 6 C -0.299066 0.013996 0.030086 -0.026817 0.021028 0.000369 7 C -0.237196 0.030134 0.037585 0.000374 -0.010552 0.000561 8 C 0.242552 -0.025020 -0.002372 -0.005368 0.006677 -0.007888 9 O -0.001416 -0.000009 -0.000010 -0.005065 -0.000160 0.000228 10 H 0.000520 0.000002 0.000001 0.000115 0.000025 0.000089 11 H -0.000582 -0.000011 0.000036 -0.000373 0.000039 -0.000001 12 H -0.024016 0.000683 0.007496 0.000330 -0.000156 0.000000 13 C 6.083795 0.381139 0.293268 0.018146 0.006376 -0.000151 14 O 0.381139 7.997923 -0.042286 0.003119 0.011980 0.000000 15 H 0.293268 -0.042286 0.568665 0.003041 0.000795 0.000000 16 Br 0.018146 0.003119 0.003041 34.755247 -0.024726 -0.000022 17 H 0.006376 0.011980 0.000795 -0.024726 0.476596 -0.000033 18 H -0.000151 0.000000 0.000000 -0.000022 -0.000033 0.464549 19 H -0.001287 0.000054 0.000002 0.008590 -0.002880 -0.017554 20 H 0.002877 -0.000005 -0.000001 0.000663 0.004230 -0.017633 19 20 1 C 0.414805 0.396997 2 O -0.022670 -0.031749 3 C -0.030918 0.029180 4 C -0.004960 -0.044059 5 C 0.014477 -0.007378 6 C 0.004736 -0.004291 7 C 0.000168 0.003551 8 C -0.001501 0.021813 9 O 0.000044 0.000028 10 H 0.000071 0.000039 11 H -0.000002 -0.000003 12 H 0.000001 0.000000 13 C -0.001287 0.002877 14 O 0.000054 -0.000005 15 H 0.000002 -0.000001 16 Br 0.008590 0.000663 17 H -0.002880 0.004230 18 H -0.017554 -0.017633 19 H 0.463238 -0.025634 20 H -0.025634 0.485840 Mulliken charges: 1 1 C -0.157108 2 O -0.404458 3 C 0.652571 4 C -0.280252 5 C 0.644570 6 C -0.549256 7 C 0.225090 8 C -0.176016 9 O -0.388817 10 H 0.320522 11 H 0.167161 12 H 0.148451 13 C 0.105347 14 O -0.330350 15 H 0.134440 16 Br 0.106117 17 H 0.201534 18 H 0.193696 19 H 0.201222 20 H 0.185535 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.423346 2 O -0.404458 3 C 0.652571 4 C -0.078718 5 C 0.644570 6 C -0.400805 7 C 0.392251 8 C -0.176016 9 O -0.068295 13 C 0.239787 14 O -0.330350 16 Br 0.106117 Electronic spatial extent (au): = 2470.5183 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4155 Y= 1.1583 Z= 1.6904 Tot= 4.8679 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.7103 YY= -52.5969 ZZ= -73.9420 XY= 9.4070 XZ= -7.3745 YZ= -6.5225 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2939 YY= 12.8195 ZZ= -8.5256 XY= 9.4070 XZ= -7.3745 YZ= -6.5225 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.8310 YYY= -16.9734 ZZZ= -15.7765 XYY= 3.4221 XXY= -16.8011 XXZ= -14.8618 XZZ= -3.3208 YZZ= -28.7216 YYZ= -4.6605 XYZ= 14.5959 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1373.1709 YYYY= -860.1611 ZZZZ= -389.2107 XXXY= 59.2944 XXXZ= -79.0713 YYYX= 14.9410 YYYZ= -28.3148 ZZZX= -43.7283 ZZZY= 14.4855 XXYY= -353.8713 XXZZ= -321.2485 YYZZ= -213.0452 XXYZ= -0.0186 YYXZ= -22.7063 ZZXY= -1.6456 N-N= 1.024079486938D+03 E-N=-9.432456275921D+03 KE= 3.104488048268D+03 B after Tr= -0.026871 0.033325 0.040948 Rot= 0.999977 -0.006739 -0.001004 -0.000754 Ang= -0.79 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 O,8,B8,3,A7,4,D6,0 H,9,B9,8,A8,3,D7,0 H,7,B10,6,A9,5,D8,0 H,6,B11,7,A10,8,D9,0 C,5,B12,6,A11,7,D10,0 O,13,B13,5,A12,6,D11,0 H,13,B14,5,A13,6,D12,0 Br,4,B15,5,A14,6,D13,0 H,4,B16,5,A15,6,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.46523063 B2=1.29518919 B3=1.48301066 B4=1.48138427 B5=1.35258317 B6=1.42749733 B7=1.42302863 B8=1.33727631 B9=0.96838094 B10=1.0842173 B11=1.08380711 B12=1.48347214 B13=1.20634717 B14=1.10376291 B15=2.02666035 B16=1.08819805 B17=1.08436781 B18=1.08689788 B19=1.08884953 A1=123.52278841 A2=124.31313873 A3=116.2443401 A4=119.98573119 A5=121.25844255 A6=120.22145011 A7=121.49681897 A8=111.86676582 A9=119.78163976 A10=118.53374591 A11=122.80538556 A12=121.61579609 A13=115.91451541 A14=106.65891704 A15=112.03942345 A16=104.38238036 A17=109.1965344 A18=109.15876561 D1=6.31021662 D2=-168.02406788 D3=-9.33176901 D4=1.85239851 D5=13.04118728 D6=174.06539523 D7=-2.06845507 D8=-179.31608024 D9=-176.46703035 D10=-176.02393876 D11=171.94332568 D12=-7.02097235 D13=103.14752064 D14=-144.0011425 D15=176.25832906 D16=-64.77148941 D17=57.85238647 1\1\GINC-COMPUTE-0-13\FOpt\RB3LYP\6-311+G(2d,p)\C8H8Br1O3(1+)\ZDANOVSK AIA\27-Aug-2017\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\ 2-​bromo-​4-​hydroxy-​3-​methoxy-benzaldehyde arenium\\1,1\C ,-0.036830893,-0.0046254105,-0.0008303215\O,0.0168696293,-0.0259063767 ,1.463261263\C,1.1218983305,-0.0140810215,2.1387512917\C,2.4670571668, 0.1567169934,1.5381712696\C,3.6204800117,-0.1288686129,2.4227932056\C, 3.4234698556,-0.33600393,3.7448231543\C,2.1122843508,-0.3243708808,4.3 090977945\C,0.9792859114,-0.156962898,3.547387848\O,-0.2250587712,-0.1 949763396,4.1274023165\H,-0.9393321759,-0.0828517485,3.483194872\H,1.9 828433905,-0.4821649178,5.3739326358\H,4.2663574791,-0.5306624045,4.39 77292658\C,4.9571902447,-0.218251078,1.7856855778\O,5.0911429272,-0.17 16737208,0.5877036446\H,5.8113923223,-0.3469873333,2.4727506062\Br,2.4 990662442,2.1487693042,1.16661347\H,2.5865968502,-0.2915049246,0.55380 22442\H,-1.092559256,-0.0908015404,-0.2329183549\H,0.3685993661,0.9378 250026,-0.3596624938\H,0.5143266652,-0.8587448354,-0.3910849315\\Versi on=EM64L-G09RevD.01\State=1-A\HF=-3109.3262324\RMSD=3.072e-09\RMSF=9.8 91e-06\Dipole=-1.4024913,-1.140328,0.6328913\Quadrupole=4.3915123,-6.0 08076,1.6165637,1.0028733,11.6141059,-2.8643637\PG=C01 [X(C8H8Br1O3)]\ \@ SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 4 hours 19 minutes 31.8 seconds. File lengths (MBytes): RWF= 95 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Sun Aug 27 14:42:49 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-13362/152152/Gau-3040.chk" --------------------------------------------------------------- 2-​bromo-​4-​hydroxy-​3-​methoxy-benzaldehyde arenium --------------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0398535165,0.0181279111,-0.004109012 O,0,0.0138470058,-0.0031530551,1.4599825725 C,0,1.1188757071,0.0086723001,2.1354726011 C,0,2.4640345433,0.1794703149,1.534892579 C,0,3.6174573883,-0.1061152913,2.4195145151 C,0,3.4204472321,-0.3132506084,3.7415444638 C,0,2.1092617273,-0.3016175592,4.305819104 C,0,0.9762632879,-0.1342095764,3.5441091575 O,0,-0.2280813947,-0.172223018,4.124123626 H,0,-0.9423547994,-0.060098427,3.4799161815 H,0,1.979820767,-0.4594115962,5.3706539453 H,0,4.2633348557,-0.5079090829,4.3944505752 C,0,4.9541676213,-0.1954977564,1.7824068873 O,0,5.0881203037,-0.1489203993,0.5844249541 H,0,5.8083696988,-0.3242340117,2.4694719157 Br,0,2.4960436207,2.1715226258,1.1633347794 H,0,2.5835742267,-0.268751603,0.5505235537 H,0,-1.0955818794,-0.0680482188,-0.2361970454 H,0,0.3655767426,0.9605783242,-0.3629411844 H,0,0.5113040417,-0.8359915138,-0.394363622 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4652 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0844 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0888 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2952 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.483 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.423 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4814 calculate D2E/DX2 analytically ! ! R9 R(4,16) 2.0267 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.0882 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3526 calculate D2E/DX2 analytically ! ! R12 R(5,13) 1.4835 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4275 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3755 calculate D2E/DX2 analytically ! ! R16 R(7,11) 1.0842 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.3373 calculate D2E/DX2 analytically ! ! R18 R(9,10) 0.9684 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.2063 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.1038 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 104.3824 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 109.1965 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 109.1588 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 111.187 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 110.7177 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 111.9028 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 123.5228 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 124.3131 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 115.4576 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 120.2215 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 116.2443 calculate D2E/DX2 analytically ! ! A12 A(3,4,16) 101.6408 calculate D2E/DX2 analytically ! ! A13 A(3,4,17) 114.7422 calculate D2E/DX2 analytically ! ! A14 A(5,4,16) 106.6589 calculate D2E/DX2 analytically ! ! A15 A(5,4,17) 112.0394 calculate D2E/DX2 analytically ! ! A16 A(16,4,17) 103.7262 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 119.9857 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 117.1767 calculate D2E/DX2 analytically ! ! A19 A(6,5,13) 122.8054 calculate D2E/DX2 analytically ! ! A20 A(5,6,7) 121.2584 calculate D2E/DX2 analytically ! ! A21 A(5,6,12) 120.2013 calculate D2E/DX2 analytically ! ! A22 A(7,6,12) 118.5337 calculate D2E/DX2 analytically ! ! A23 A(6,7,8) 122.5945 calculate D2E/DX2 analytically ! ! A24 A(6,7,11) 119.7816 calculate D2E/DX2 analytically ! ! A25 A(8,7,11) 117.5973 calculate D2E/DX2 analytically ! ! A26 A(3,8,7) 118.5451 calculate D2E/DX2 analytically ! ! A27 A(3,8,9) 121.4968 calculate D2E/DX2 analytically ! ! A28 A(7,8,9) 119.8801 calculate D2E/DX2 analytically ! ! A29 A(8,9,10) 111.8668 calculate D2E/DX2 analytically ! ! A30 A(5,13,14) 121.6158 calculate D2E/DX2 analytically ! ! A31 A(5,13,15) 115.9145 calculate D2E/DX2 analytically ! ! A32 A(14,13,15) 122.4612 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 176.2583 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,3) -64.7715 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) 57.8524 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 6.3102 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) -174.7092 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -168.0241 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,16) 76.6414 calculate D2E/DX2 analytically ! ! D8 D(2,3,4,17) -34.5627 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,5) 13.0412 calculate D2E/DX2 analytically ! ! D10 D(8,3,4,16) -102.2933 calculate D2E/DX2 analytically ! ! D11 D(8,3,4,17) 146.5025 calculate D2E/DX2 analytically ! ! D12 D(2,3,8,7) 171.8239 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,9) -4.9601 calculate D2E/DX2 analytically ! ! D14 D(4,3,8,7) -9.1505 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,9) 174.0654 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,6) -9.3318 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,13) 168.6618 calculate D2E/DX2 analytically ! ! D18 D(16,4,5,6) 103.1475 calculate D2E/DX2 analytically ! ! D19 D(16,4,5,13) -78.8589 calculate D2E/DX2 analytically ! ! D20 D(17,4,5,6) -144.0011 calculate D2E/DX2 analytically ! ! D21 D(17,4,5,13) 33.9924 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 1.8524 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,12) -179.0921 calculate D2E/DX2 analytically ! ! D24 D(13,5,6,7) -176.0239 calculate D2E/DX2 analytically ! ! D25 D(13,5,6,12) 3.0316 calculate D2E/DX2 analytically ! ! D26 D(4,5,13,14) -5.989 calculate D2E/DX2 analytically ! ! D27 D(4,5,13,15) 175.0467 calculate D2E/DX2 analytically ! ! D28 D(6,5,13,14) 171.9433 calculate D2E/DX2 analytically ! ! D29 D(6,5,13,15) -7.021 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,8) 2.6038 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,11) -179.3161 calculate D2E/DX2 analytically ! ! D32 D(12,6,7,8) -176.467 calculate D2E/DX2 analytically ! ! D33 D(12,6,7,11) 1.6131 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,3) 1.1596 calculate D2E/DX2 analytically ! ! D35 D(6,7,8,9) 177.9971 calculate D2E/DX2 analytically ! ! D36 D(11,7,8,3) -176.9602 calculate D2E/DX2 analytically ! ! D37 D(11,7,8,9) -0.1226 calculate D2E/DX2 analytically ! ! D38 D(3,8,9,10) -2.0685 calculate D2E/DX2 analytically ! ! D39 D(7,8,9,10) -178.8103 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 -0.039854 0.018128 -0.004109 2 8 0 0.013847 -0.003153 1.459983 3 6 0 1.118876 0.008672 2.135473 4 6 0 2.464035 0.179470 1.534893 5 6 0 3.617457 -0.106115 2.419515 6 6 0 3.420447 -0.313251 3.741544 7 6 0 2.109262 -0.301618 4.305819 8 6 0 0.976263 -0.134210 3.544109 9 8 0 -0.228081 -0.172223 4.124124 10 1 0 -0.942355 -0.060098 3.479916 11 1 0 1.979821 -0.459412 5.370654 12 1 0 4.263335 -0.507909 4.394451 13 6 0 4.954168 -0.195498 1.782407 14 8 0 5.088120 -0.148920 0.584425 15 1 0 5.808370 -0.324234 2.469472 16 35 0 2.496044 2.171523 1.163335 17 1 0 2.583574 -0.268752 0.550524 18 1 0 -1.095582 -0.068048 -0.236197 19 1 0 0.365577 0.960578 -0.362941 20 1 0 0.511304 -0.835992 -0.394364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.465231 0.000000 3 C 2.433219 1.295189 0.000000 4 C 2.943469 2.458126 1.483011 0.000000 5 C 4.389227 3.730591 2.517293 1.481384 0.000000 6 C 5.110128 4.111765 2.824948 2.454957 1.352583 7 C 4.826636 3.546636 2.405732 2.834668 2.423019 8 C 3.693989 2.299349 1.423029 2.519684 2.870785 9 O 4.136903 2.680441 2.408682 3.751705 4.206927 10 H 3.599869 2.235553 2.461895 3.929885 4.681715 11 H 5.761528 4.400747 3.380344 3.918635 3.393508 12 H 6.175878 5.188837 3.906080 3.447759 2.116357 13 C 5.308250 4.954566 3.856916 2.530341 1.483472 14 O 5.164339 5.151320 4.264445 2.810170 2.352070 15 H 6.359051 5.890556 4.713145 3.508808 2.202310 16 Br 3.525735 3.313384 2.742183 2.026660 2.832524 17 H 2.696718 2.738824 2.175861 1.088198 2.142077 18 H 1.084368 2.027824 3.245693 3.983578 5.409898 19 H 1.086898 2.091780 2.777707 2.935205 4.410739 20 H 1.088850 2.092769 2.735447 2.926833 4.254271 6 7 8 9 10 6 C 0.000000 7 C 1.427497 0.000000 8 C 2.458673 1.375468 0.000000 9 O 3.671242 2.347963 1.337276 0.000000 10 H 4.377965 3.170617 1.921122 0.968381 0.000000 11 H 2.179625 1.084217 2.109301 2.551695 3.503348 12 H 1.083807 2.165743 3.415783 4.512049 5.304348 13 C 2.490860 3.804256 4.350985 5.686817 6.137495 14 O 3.574289 4.769244 5.066292 6.386862 6.690171 15 H 2.705635 4.129901 4.953807 6.260968 6.831036 16 Br 3.698079 4.017615 3.646124 4.656208 4.708425 17 H 3.299235 3.785274 3.400457 4.548114 4.588796 18 H 6.023045 5.563766 4.311338 4.447000 3.719279 19 H 5.272729 5.141099 4.103235 4.665771 4.185692 20 H 5.083513 4.993069 4.027438 4.626446 4.210128 11 12 13 14 15 11 H 0.000000 12 H 2.483900 0.000000 13 C 4.668180 2.719857 0.000000 14 O 5.715411 3.914772 1.206347 0.000000 15 H 4.805509 2.475159 1.103763 2.025561 0.000000 16 Br 4.988971 4.554424 3.468200 3.526819 4.348137 17 H 4.861535 4.201734 2.672567 2.507640 3.752965 18 H 6.406875 7.096081 6.378909 6.238440 7.419624 19 H 6.123420 6.323112 5.195594 4.942763 6.268756 20 H 5.961022 6.092464 4.988747 4.730469 6.043373 16 17 18 19 20 16 Br 0.000000 17 H 2.517566 0.000000 18 H 4.458042 3.767678 0.000000 19 H 2.887004 2.695400 1.791402 0.000000 20 H 3.925654 2.347100 1.787970 1.802744 0.000000 Stoichiometry C8H8BrO3(1+) Framework group C1[X(C8H8BrO3)] Deg. of freedom 54 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 -1.449835 -2.154841 1.509101 2 8 0 -1.930165 -0.984876 0.769260 3 6 0 -1.163311 -0.009924 0.396542 4 6 0 0.312227 -0.003142 0.545077 5 6 0 0.987492 1.295701 0.318090 6 6 0 0.291781 2.340268 -0.186239 7 6 0 -1.102562 2.232534 -0.472504 8 6 0 -1.827406 1.093820 -0.208220 9 8 0 -3.140199 1.065982 -0.461416 10 1 0 -3.537017 0.217531 -0.215596 11 1 0 -1.634442 3.081643 -0.886805 12 1 0 0.785798 3.287761 -0.367465 13 6 0 2.415332 1.394336 0.708259 14 8 0 2.976361 0.496509 1.286556 15 1 0 2.920862 2.341691 0.452817 16 35 0 0.881130 -1.225931 -0.967699 17 1 0 0.682564 -0.505633 1.436440 18 1 0 -2.345921 -2.729554 1.715472 19 1 0 -0.759529 -2.714649 0.883449 20 1 0 -0.982155 -1.824668 2.435306 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8344740 0.6308580 0.4708809 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 626 primitive gaussians, 424 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1024.0794869381 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 398 RedAO= T EigKep= 2.01D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Initial guess from the checkpoint file: "/scratch/webmo-13362/152152/Gau-3040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -3109.32623240 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 398 NBasis= 398 NAE= 57 NBE= 57 NFC= 0 NFV= 0 NROrb= 398 NOA= 57 NOB= 57 NVA= 341 NVB= 341 **** Warning!!: The largest alpha MO coefficient is 0.18256075D+03 **** Warning!!: The smallest alpha delta epsilon is 0.97143010D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.09D-14 1.59D-09 XBig12= 3.16D+02 1.13D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.09D-14 1.59D-09 XBig12= 8.87D+01 1.26D+00. 60 vectors produced by pass 2 Test12= 3.09D-14 1.59D-09 XBig12= 1.20D+00 2.35D-01. 60 vectors produced by pass 3 Test12= 3.09D-14 1.59D-09 XBig12= 6.67D-03 8.29D-03. 60 vectors produced by pass 4 Test12= 3.09D-14 1.59D-09 XBig12= 2.05D-05 4.27D-04. 56 vectors produced by pass 5 Test12= 3.09D-14 1.59D-09 XBig12= 4.06D-08 2.16D-05. 26 vectors produced by pass 6 Test12= 3.09D-14 1.59D-09 XBig12= 5.68D-11 7.16D-07. 10 vectors produced by pass 7 Test12= 3.09D-14 1.59D-09 XBig12= 1.57D-12 1.84D-07. 7 vectors produced by pass 8 Test12= 3.09D-14 1.59D-09 XBig12= 6.71D-14 2.88D-08. 5 vectors produced by pass 9 Test12= 3.09D-14 1.59D-09 XBig12= 6.22D-16 2.47D-09. 4 vectors produced by pass 10 Test12= 3.09D-14 1.59D-09 XBig12= 7.17D-16 2.65D-09. 4 vectors produced by pass 11 Test12= 3.09D-14 1.59D-09 XBig12= 3.33D-15 6.19D-09. 3 vectors produced by pass 12 Test12= 3.09D-14 1.59D-09 XBig12= 1.38D-15 4.65D-09. 3 vectors produced by pass 13 Test12= 3.09D-14 1.59D-09 XBig12= 1.51D-15 4.20D-09. 3 vectors produced by pass 14 Test12= 3.09D-14 1.59D-09 XBig12= 2.15D-15 4.89D-09. 3 vectors produced by pass 15 Test12= 3.09D-14 1.59D-09 XBig12= 3.29D-15 5.44D-09. 2 vectors produced by pass 16 Test12= 3.09D-14 1.59D-09 XBig12= 7.86D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 426 with 63 vectors. Isotropic polarizability for W= 0.000000 129.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.99603 -62.64976 -56.47056 -56.46527 -56.46523 Alpha occ. eigenvalues -- -19.40203 -19.33974 -19.27853 -10.49409 -10.44382 Alpha occ. eigenvalues -- -10.43782 -10.41629 -10.41084 -10.39397 -10.38459 Alpha occ. eigenvalues -- -10.37945 -8.86757 -6.70126 -6.68459 -6.68441 Alpha occ. eigenvalues -- -2.81083 -2.80630 -2.80614 -2.79293 -2.79292 Alpha occ. eigenvalues -- -1.32071 -1.25558 -1.20951 -1.07242 -0.99201 Alpha occ. eigenvalues -- -0.97760 -0.93558 -0.89901 -0.84103 -0.81884 Alpha occ. eigenvalues -- -0.77225 -0.75387 -0.73242 -0.70420 -0.69015 Alpha occ. eigenvalues -- -0.65602 -0.64846 -0.63712 -0.61961 -0.60916 Alpha occ. eigenvalues -- -0.59422 -0.58435 -0.58014 -0.56382 -0.55637 Alpha occ. eigenvalues -- -0.54613 -0.54272 -0.50055 -0.46516 -0.45810 Alpha occ. eigenvalues -- -0.42119 -0.41669 Alpha virt. eigenvalues -- -0.31955 -0.22202 -0.19593 -0.14826 -0.14367 Alpha virt. eigenvalues -- -0.12775 -0.11330 -0.10353 -0.09365 -0.08968 Alpha virt. eigenvalues -- -0.08413 -0.07799 -0.06838 -0.06257 -0.05778 Alpha virt. eigenvalues -- -0.05447 -0.05194 -0.04148 -0.03298 -0.03185 Alpha virt. eigenvalues -- -0.02974 -0.02466 -0.02270 -0.01193 -0.00687 Alpha virt. eigenvalues -- -0.00084 0.00348 0.00776 0.01024 0.02035 Alpha virt. eigenvalues -- 0.02744 0.03156 0.03482 0.03736 0.04423 Alpha virt. eigenvalues -- 0.05015 0.05389 0.05907 0.06437 0.06809 Alpha virt. eigenvalues -- 0.07153 0.07944 0.08622 0.08894 0.09569 Alpha virt. eigenvalues -- 0.09903 0.10238 0.11743 0.12082 0.12481 Alpha virt. eigenvalues -- 0.13172 0.13772 0.14211 0.14827 0.15016 Alpha virt. eigenvalues -- 0.15512 0.16116 0.16966 0.17770 0.18756 Alpha virt. eigenvalues -- 0.19259 0.19831 0.20379 0.21050 0.21407 Alpha virt. eigenvalues -- 0.22953 0.23009 0.23187 0.24739 0.26135 Alpha virt. eigenvalues -- 0.27052 0.27921 0.28382 0.28889 0.29337 Alpha virt. eigenvalues -- 0.30117 0.30927 0.32056 0.33255 0.33829 Alpha virt. eigenvalues -- 0.34000 0.35202 0.36106 0.36907 0.38057 Alpha virt. eigenvalues -- 0.39067 0.40230 0.41085 0.42229 0.42406 Alpha virt. eigenvalues -- 0.42586 0.44007 0.45737 0.46289 0.46536 Alpha virt. eigenvalues -- 0.46901 0.48327 0.49251 0.49403 0.51076 Alpha virt. eigenvalues -- 0.51272 0.52591 0.53222 0.54021 0.55542 Alpha virt. eigenvalues -- 0.57162 0.57334 0.58617 0.59698 0.60487 Alpha virt. eigenvalues -- 0.61343 0.62074 0.62996 0.64258 0.65495 Alpha virt. eigenvalues -- 0.66634 0.67749 0.68204 0.69093 0.69749 Alpha virt. eigenvalues -- 0.72176 0.73679 0.75486 0.77403 0.78404 Alpha virt. eigenvalues -- 0.81172 0.84038 0.85118 0.86643 0.87292 Alpha virt. eigenvalues -- 0.88001 0.90026 0.91649 0.92745 0.94214 Alpha virt. eigenvalues -- 0.94854 0.95461 0.96327 0.98089 0.98858 Alpha virt. eigenvalues -- 1.00091 1.01386 1.02652 1.03327 1.04507 Alpha virt. eigenvalues -- 1.04947 1.07440 1.08172 1.08461 1.10046 Alpha virt. eigenvalues -- 1.13717 1.14692 1.15669 1.16492 1.18176 Alpha virt. eigenvalues -- 1.19018 1.20960 1.22444 1.24544 1.25664 Alpha virt. eigenvalues -- 1.27250 1.30525 1.33954 1.35086 1.36627 Alpha virt. eigenvalues -- 1.39610 1.40468 1.43667 1.44368 1.46914 Alpha virt. eigenvalues -- 1.47830 1.51322 1.52468 1.53587 1.56216 Alpha virt. eigenvalues -- 1.61108 1.62090 1.63642 1.65568 1.66369 Alpha virt. eigenvalues -- 1.68610 1.71339 1.72688 1.75181 1.76327 Alpha virt. eigenvalues -- 1.76606 1.78490 1.79011 1.82639 1.83106 Alpha virt. eigenvalues -- 1.85228 1.87027 1.89979 1.90201 1.93300 Alpha virt. eigenvalues -- 1.95894 1.96440 1.97516 2.00366 2.02014 Alpha virt. eigenvalues -- 2.03873 2.05978 2.07069 2.11017 2.14506 Alpha virt. eigenvalues -- 2.15661 2.19342 2.19696 2.22582 2.23762 Alpha virt. eigenvalues -- 2.27392 2.32806 2.35857 2.37683 2.40254 Alpha virt. eigenvalues -- 2.43041 2.46318 2.47964 2.51009 2.52201 Alpha virt. eigenvalues -- 2.54854 2.55732 2.58232 2.61391 2.62760 Alpha virt. eigenvalues -- 2.67387 2.69693 2.72225 2.75690 2.77958 Alpha virt. eigenvalues -- 2.80937 2.82259 2.84254 2.86123 2.87588 Alpha virt. eigenvalues -- 2.90802 2.95250 2.96288 2.99142 3.00425 Alpha virt. eigenvalues -- 3.02803 3.06066 3.08368 3.08725 3.10693 Alpha virt. eigenvalues -- 3.12537 3.16151 3.16731 3.18949 3.19498 Alpha virt. eigenvalues -- 3.24028 3.24489 3.25692 3.28616 3.29873 Alpha virt. eigenvalues -- 3.31021 3.31736 3.35767 3.36332 3.37496 Alpha virt. eigenvalues -- 3.38487 3.40306 3.41576 3.42842 3.45096 Alpha virt. eigenvalues -- 3.45473 3.47547 3.49024 3.52097 3.54137 Alpha virt. eigenvalues -- 3.55416 3.59242 3.62398 3.65332 3.68380 Alpha virt. eigenvalues -- 3.72784 3.75873 3.80017 3.81770 3.83695 Alpha virt. eigenvalues -- 3.85660 3.89341 3.95156 3.98383 4.00477 Alpha virt. eigenvalues -- 4.07956 4.19232 4.24537 4.43489 4.51504 Alpha virt. eigenvalues -- 4.62727 4.81419 4.87407 4.90039 4.92878 Alpha virt. eigenvalues -- 5.11175 5.18172 5.40376 5.71492 5.88272 Alpha virt. eigenvalues -- 5.89061 6.09168 6.10284 6.16566 6.18695 Alpha virt. eigenvalues -- 6.24392 6.64988 6.66653 6.70977 6.73009 Alpha virt. eigenvalues -- 6.77569 6.82213 6.83470 6.86256 6.86666 Alpha virt. eigenvalues -- 6.87243 7.06589 7.10658 7.14287 7.15439 Alpha virt. eigenvalues -- 7.23562 7.33144 7.45198 7.51022 7.64365 Alpha virt. eigenvalues -- 23.53542 23.71677 23.77075 23.81772 23.85215 Alpha virt. eigenvalues -- 23.90441 23.97524 24.04439 47.98872 49.80356 Alpha virt. eigenvalues -- 49.84053 49.85213 289.64754 289.70392 289.85635 Alpha virt. eigenvalues -- 1020.84039 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932550 0.177871 -0.017631 -0.060287 -0.131734 0.013466 2 O 0.177871 8.299003 0.131528 0.376937 -0.143608 0.052451 3 C -0.017631 0.131528 12.835240 -4.586249 2.419019 -2.191849 4 C -0.060287 0.376937 -4.586249 14.682020 -6.057669 1.861375 5 C -0.131734 -0.143608 2.419019 -6.057669 12.770685 -2.546412 6 C 0.013466 0.052451 -2.191849 1.861375 -2.546412 9.290092 7 C 0.028836 -0.084866 1.789546 -2.904092 1.993796 -1.648512 8 C 0.001630 -0.339218 -4.609182 2.175239 -2.287115 1.661745 9 O 0.000352 -0.008432 0.116939 -0.098477 0.046250 -0.066893 10 H 0.001819 0.032331 -0.099148 -0.027699 0.005232 -0.001445 11 H 0.000196 -0.000636 0.006300 0.007249 -0.004664 -0.028116 12 H 0.000198 0.000129 0.010027 0.022116 -0.085835 0.413312 13 C -0.019642 -0.006256 -0.356192 -0.029053 -0.159163 -0.299065 14 O 0.006075 0.000369 0.046159 0.125931 -0.219883 0.013996 15 H 0.000560 0.000063 -0.000135 0.089420 -0.120655 0.030086 16 Br 0.005738 0.011322 -0.085431 0.247512 -0.012512 -0.026817 17 H 0.002737 -0.007818 -0.062355 0.496375 -0.119711 0.021028 18 H 0.402570 -0.032292 0.002579 0.008623 0.002310 0.000369 19 H 0.414805 -0.022670 -0.030918 -0.004960 0.014477 0.004736 20 H 0.396997 -0.031749 0.029180 -0.044059 -0.007378 -0.004291 7 8 9 10 11 12 1 C 0.028836 0.001630 0.000352 0.001819 0.000196 0.000198 2 O -0.084866 -0.339218 -0.008432 0.032331 -0.000636 0.000129 3 C 1.789546 -4.609182 0.116939 -0.099148 0.006300 0.010027 4 C -2.904092 2.175239 -0.098477 -0.027699 0.007249 0.022116 5 C 1.993796 -2.287115 0.046250 0.005232 -0.004664 -0.085835 6 C -1.648512 1.661745 -0.066893 -0.001445 -0.028116 0.413312 7 C 8.820402 -2.361815 -0.167635 0.076702 0.412659 -0.004736 8 C -2.361815 11.390153 0.318891 0.029794 -0.041310 0.008311 9 O -0.167635 0.318891 7.967342 0.286572 0.000608 -0.000341 10 H 0.076702 0.029794 0.286572 0.374360 0.000075 0.000024 11 H 0.412659 -0.041310 0.000608 0.000075 0.485388 -0.004013 12 H -0.004736 0.008311 -0.000341 0.000024 -0.004013 0.508021 13 C -0.237196 0.242552 -0.001416 0.000520 -0.000582 -0.024016 14 O 0.030134 -0.025020 -0.000009 0.000002 -0.000011 0.000683 15 H 0.037585 -0.002372 -0.000010 0.000001 0.000036 0.007496 16 Br 0.000374 -0.005368 -0.005065 0.000115 -0.000373 0.000330 17 H -0.010552 0.006677 -0.000160 0.000025 0.000039 -0.000156 18 H 0.000561 -0.007888 0.000228 0.000089 -0.000001 0.000000 19 H 0.000168 -0.001501 0.000044 0.000071 -0.000002 0.000001 20 H 0.003551 0.021813 0.000028 0.000039 -0.000003 0.000000 13 14 15 16 17 18 1 C -0.019642 0.006075 0.000560 0.005738 0.002737 0.402570 2 O -0.006256 0.000369 0.000063 0.011322 -0.007818 -0.032292 3 C -0.356192 0.046159 -0.000135 -0.085431 -0.062355 0.002579 4 C -0.029053 0.125931 0.089420 0.247512 0.496375 0.008623 5 C -0.159163 -0.219883 -0.120655 -0.012512 -0.119711 0.002310 6 C -0.299065 0.013996 0.030086 -0.026817 0.021028 0.000369 7 C -0.237196 0.030134 0.037585 0.000374 -0.010552 0.000561 8 C 0.242552 -0.025020 -0.002372 -0.005368 0.006677 -0.007888 9 O -0.001416 -0.000009 -0.000010 -0.005065 -0.000160 0.000228 10 H 0.000520 0.000002 0.000001 0.000115 0.000025 0.000089 11 H -0.000582 -0.000011 0.000036 -0.000373 0.000039 -0.000001 12 H -0.024016 0.000683 0.007496 0.000330 -0.000156 0.000000 13 C 6.083795 0.381139 0.293268 0.018146 0.006376 -0.000151 14 O 0.381139 7.997923 -0.042286 0.003119 0.011980 0.000000 15 H 0.293268 -0.042286 0.568665 0.003041 0.000795 0.000000 16 Br 0.018146 0.003119 0.003041 34.755247 -0.024726 -0.000022 17 H 0.006376 0.011980 0.000795 -0.024726 0.476596 -0.000033 18 H -0.000151 0.000000 0.000000 -0.000022 -0.000033 0.464549 19 H -0.001287 0.000054 0.000002 0.008590 -0.002880 -0.017554 20 H 0.002877 -0.000005 -0.000001 0.000663 0.004230 -0.017633 19 20 1 C 0.414805 0.396997 2 O -0.022670 -0.031749 3 C -0.030918 0.029180 4 C -0.004960 -0.044059 5 C 0.014477 -0.007378 6 C 0.004736 -0.004291 7 C 0.000168 0.003551 8 C -0.001501 0.021813 9 O 0.000044 0.000028 10 H 0.000071 0.000039 11 H -0.000002 -0.000003 12 H 0.000001 0.000000 13 C -0.001287 0.002877 14 O 0.000054 -0.000005 15 H 0.000002 -0.000001 16 Br 0.008590 0.000663 17 H -0.002880 0.004230 18 H -0.017554 -0.017633 19 H 0.463238 -0.025634 20 H -0.025634 0.485840 Mulliken charges: 1 1 C -0.157108 2 O -0.404458 3 C 0.652572 4 C -0.280252 5 C 0.644570 6 C -0.549256 7 C 0.225090 8 C -0.176016 9 O -0.388818 10 H 0.320522 11 H 0.167161 12 H 0.148451 13 C 0.105347 14 O -0.330350 15 H 0.134440 16 Br 0.106117 17 H 0.201534 18 H 0.193696 19 H 0.201222 20 H 0.185535 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.423346 2 O -0.404458 3 C 0.652572 4 C -0.078717 5 C 0.644570 6 C -0.400805 7 C 0.392250 8 C -0.176016 9 O -0.068295 13 C 0.239787 14 O -0.330350 16 Br 0.106117 APT charges: 1 1 C 0.429482 2 O -0.900044 3 C 0.858527 4 C -0.056528 5 C -0.233386 6 C 0.019608 7 C 0.199014 8 C 0.279990 9 O -0.695914 10 H 0.354303 11 H 0.118972 12 H 0.100095 13 C 0.852399 14 O -0.587773 15 H -0.006390 16 Br 0.021306 17 H 0.109092 18 H 0.073782 19 H 0.039110 20 H 0.024357 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.566731 2 O -0.900044 3 C 0.858527 4 C 0.052563 5 C -0.233386 6 C 0.119703 7 C 0.317986 8 C 0.279990 9 O -0.341612 13 C 0.846009 14 O -0.587773 16 Br 0.021306 Electronic spatial extent (au): = 2470.5183 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4155 Y= 1.1583 Z= 1.6904 Tot= 4.8679 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.7103 YY= -52.5969 ZZ= -73.9420 XY= 9.4070 XZ= -7.3745 YZ= -6.5225 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2939 YY= 12.8195 ZZ= -8.5256 XY= 9.4070 XZ= -7.3745 YZ= -6.5225 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.8310 YYY= -16.9734 ZZZ= -15.7765 XYY= 3.4221 XXY= -16.8012 XXZ= -14.8618 XZZ= -3.3208 YZZ= -28.7216 YYZ= -4.6605 XYZ= 14.5959 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1373.1709 YYYY= -860.1612 ZZZZ= -389.2107 XXXY= 59.2944 XXXZ= -79.0713 YYYX= 14.9410 YYYZ= -28.3147 ZZZX= -43.7283 ZZZY= 14.4856 XXYY= -353.8713 XXZZ= -321.2485 YYZZ= -213.0452 XXYZ= -0.0186 YYXZ= -22.7063 ZZXY= -1.6456 N-N= 1.024079486938D+03 E-N=-9.432456270889D+03 KE= 3.104488046800D+03 Exact polarizability: 154.181 6.070 143.607 3.730 -12.028 90.372 Approx polarizability: 272.730 5.218 253.637 6.313 -23.559 155.662 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 --- -0.0088 -0.0065 -0.0047 1.7012 8.2095 15.3667 Low frequencies --- 61.8510 79.0213 115.8090 Diagonal vibrational polarizability: 44.5578012 27.8691453 48.0738278 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 -- 61.8264 79.0161 115.8012 Red. masses -- 8.6121 9.1772 3.0229 Frc consts -- 0.0194 0.0338 0.0239 IR Inten -- 1.2144 4.8928 2.0163 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.09 0.28 0.04 -0.04 -0.11 0.03 -0.09 -0.16 2 8 0.08 0.00 0.15 0.02 0.01 -0.01 0.05 0.00 -0.02 3 6 0.07 -0.03 0.06 0.01 0.02 -0.01 0.05 0.01 0.01 4 6 0.06 -0.03 0.03 0.02 -0.01 -0.11 0.05 0.03 0.02 5 6 0.05 -0.02 0.06 0.03 -0.03 -0.17 0.04 0.04 0.02 6 6 0.06 -0.05 -0.01 0.04 -0.04 -0.22 0.02 0.03 0.05 7 6 0.08 -0.10 -0.10 0.01 0.00 -0.08 0.02 0.02 0.03 8 6 0.08 -0.09 -0.08 -0.02 0.06 0.10 0.04 0.01 0.00 9 8 0.10 -0.14 -0.16 -0.07 0.16 0.34 0.06 -0.04 -0.07 10 1 0.10 -0.13 -0.12 -0.08 0.17 0.39 0.07 -0.05 -0.08 11 1 0.09 -0.13 -0.19 0.01 0.00 -0.07 0.02 0.01 0.02 12 1 0.05 -0.04 0.00 0.06 -0.06 -0.29 0.00 0.05 0.08 13 6 0.02 0.00 0.19 -0.03 0.03 0.02 0.03 0.10 0.02 14 8 -0.04 0.02 0.28 -0.18 0.20 0.42 0.09 0.14 0.01 15 1 0.04 -0.01 0.21 0.05 -0.06 -0.16 -0.03 0.13 0.01 16 35 -0.12 0.06 -0.13 0.03 -0.07 -0.06 -0.08 -0.04 0.02 17 1 0.12 -0.10 -0.03 0.05 0.04 -0.09 0.06 0.03 0.02 18 1 0.14 0.06 0.29 0.03 0.01 -0.01 -0.04 0.15 0.20 19 1 0.18 0.08 0.36 -0.08 -0.06 -0.22 -0.36 -0.27 -0.42 20 1 0.05 0.21 0.27 0.19 -0.10 -0.16 0.48 -0.21 -0.35 4 5 6 A A A Frequencies -- 129.4134 138.0652 162.2430 Red. masses -- 1.9051 2.5388 4.9171 Frc consts -- 0.0188 0.0285 0.0763 IR Inten -- 1.0377 3.5893 12.2157 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 0.04 0.11 0.11 0.35 0.01 -0.10 2 8 0.02 -0.02 -0.08 0.00 0.03 0.01 0.13 -0.04 -0.05 3 6 0.02 0.00 -0.04 -0.01 0.01 -0.06 0.03 0.04 -0.03 4 6 0.02 0.00 -0.03 -0.01 0.00 -0.09 0.00 0.10 -0.03 5 6 0.01 0.01 0.00 -0.02 0.02 -0.02 0.00 0.08 -0.06 6 6 -0.01 0.04 0.08 -0.05 0.07 0.12 -0.01 0.08 -0.03 7 6 -0.01 0.05 0.09 -0.05 0.07 0.12 -0.02 0.05 0.00 8 6 0.01 0.02 0.00 -0.02 0.02 -0.02 -0.01 0.04 -0.01 9 8 0.01 0.01 -0.01 -0.02 0.01 -0.04 0.00 0.00 -0.03 10 1 0.02 0.00 -0.05 -0.01 0.00 -0.10 0.01 -0.01 -0.05 11 1 -0.03 0.08 0.16 -0.08 0.12 0.24 -0.05 0.05 0.02 12 1 -0.02 0.05 0.14 -0.07 0.10 0.23 -0.04 0.09 -0.03 13 6 0.01 0.06 0.01 -0.03 0.00 0.02 -0.01 -0.08 -0.01 14 8 0.05 0.10 0.02 -0.06 -0.02 0.01 -0.20 -0.20 0.01 15 1 -0.04 0.09 0.00 -0.02 0.01 0.09 0.17 -0.17 0.03 16 35 -0.02 -0.06 -0.01 0.04 -0.06 -0.03 -0.05 0.00 0.06 17 1 0.01 0.00 -0.02 -0.01 0.01 -0.08 0.02 0.15 0.00 18 1 0.07 -0.22 -0.42 0.00 0.32 0.54 0.46 -0.18 -0.16 19 1 0.43 0.26 0.29 -0.28 -0.15 -0.01 0.48 0.19 -0.10 20 1 -0.49 0.11 0.25 0.42 0.21 -0.12 0.25 0.07 -0.07 7 8 9 A A A Frequencies -- 192.4604 208.5326 241.3805 Red. masses -- 3.1932 4.5622 4.4743 Frc consts -- 0.0697 0.1169 0.1536 IR Inten -- 5.2735 0.9593 4.1430 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.02 0.01 -0.08 -0.13 0.24 0.01 0.00 2 8 0.01 0.03 0.02 -0.05 0.19 0.34 -0.08 -0.06 0.05 3 6 0.00 0.01 -0.02 -0.02 0.07 0.11 -0.14 -0.03 -0.01 4 6 0.00 0.00 -0.02 0.00 0.01 -0.03 -0.12 -0.08 0.02 5 6 -0.03 0.04 0.09 -0.02 0.02 -0.02 -0.04 -0.13 0.07 6 6 -0.01 0.00 -0.02 -0.03 0.04 0.05 0.02 -0.11 0.04 7 6 0.02 -0.04 -0.17 -0.03 0.03 0.01 0.03 -0.05 0.00 8 6 -0.01 0.01 -0.03 -0.01 0.03 0.01 -0.08 0.01 -0.02 9 8 -0.03 0.06 0.10 0.01 -0.04 -0.12 -0.08 0.23 -0.12 10 1 -0.04 0.06 0.09 0.00 -0.01 -0.03 -0.26 0.29 -0.18 11 1 0.05 -0.08 -0.28 -0.02 0.01 -0.04 0.10 -0.02 -0.03 12 1 -0.03 0.02 0.04 -0.04 0.06 0.10 0.07 -0.15 0.02 13 6 -0.08 0.12 0.26 -0.02 0.00 -0.01 0.00 -0.05 -0.04 14 8 0.05 -0.05 -0.13 -0.06 -0.01 0.01 0.15 0.10 0.03 15 1 -0.24 0.33 0.73 0.00 -0.01 -0.01 -0.12 -0.03 -0.21 16 35 0.00 -0.04 -0.01 0.04 -0.04 -0.03 0.01 0.01 0.00 17 1 -0.03 -0.03 -0.03 0.03 0.01 -0.04 -0.20 -0.12 0.03 18 1 0.08 -0.02 -0.03 0.06 -0.29 -0.50 0.38 -0.15 0.14 19 1 0.08 0.07 -0.04 0.15 0.29 -0.30 0.24 0.13 -0.11 20 1 0.05 0.02 -0.01 -0.14 -0.43 0.07 0.32 0.10 -0.08 10 11 12 A A A Frequencies -- 328.0253 361.6511 381.7846 Red. masses -- 5.3128 2.3730 2.7778 Frc consts -- 0.3368 0.1829 0.2386 IR Inten -- 5.2912 44.0166 25.2701 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.25 -0.14 -0.02 -0.04 0.02 0.02 0.04 0.00 2 8 -0.08 0.18 -0.05 0.03 -0.01 0.02 -0.02 -0.04 -0.09 3 6 0.00 0.09 -0.08 0.01 -0.02 -0.01 -0.02 0.06 0.14 4 6 -0.03 -0.03 0.02 0.01 0.03 0.01 -0.02 0.03 0.11 5 6 0.01 -0.06 0.09 -0.03 0.07 0.11 -0.06 0.05 0.14 6 6 -0.02 -0.08 0.08 -0.05 0.08 0.16 -0.02 0.04 0.05 7 6 -0.04 0.00 -0.06 0.03 -0.05 -0.14 0.02 0.00 -0.09 8 6 -0.07 0.02 -0.08 0.03 -0.04 -0.08 0.00 0.08 0.16 9 8 -0.10 -0.26 0.14 -0.01 0.08 0.10 0.05 -0.04 -0.07 10 1 0.19 -0.40 0.13 0.10 -0.18 -0.65 -0.08 0.25 0.70 11 1 0.06 0.06 -0.08 0.05 -0.13 -0.33 0.08 -0.11 -0.40 12 1 -0.01 -0.08 0.10 -0.09 0.12 0.25 0.02 0.01 -0.01 13 6 0.09 -0.10 -0.01 0.03 -0.02 -0.09 -0.03 0.00 -0.05 14 8 0.14 -0.01 0.07 -0.03 0.01 0.02 -0.04 0.01 -0.02 15 1 0.09 -0.15 -0.21 0.15 -0.16 -0.38 0.04 -0.10 -0.28 16 35 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.03 -0.03 17 1 -0.14 -0.09 0.03 0.01 0.00 0.00 0.05 -0.03 0.05 18 1 0.17 0.13 -0.07 -0.04 -0.01 -0.01 0.04 0.03 0.07 19 1 0.08 0.33 -0.21 -0.02 -0.05 0.04 0.02 0.00 0.03 20 1 0.11 0.27 -0.17 -0.03 -0.06 0.04 0.03 0.14 -0.05 13 14 15 A A A Frequencies -- 400.2119 411.9323 477.5108 Red. masses -- 2.3057 3.0117 4.1419 Frc consts -- 0.2176 0.3011 0.5564 IR Inten -- 37.8669 10.2335 2.1325 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.03 0.02 0.03 -0.02 0.00 -0.01 0.00 2 8 0.06 -0.01 0.03 -0.02 0.04 0.04 0.05 0.03 0.04 3 6 0.00 -0.01 -0.08 0.06 -0.10 -0.14 0.05 -0.03 -0.10 4 6 0.02 0.07 -0.08 0.01 -0.11 -0.02 0.00 0.09 0.27 5 6 0.06 0.07 0.00 -0.07 -0.07 0.02 -0.05 0.11 0.24 6 6 -0.03 0.04 0.05 0.00 -0.01 0.09 -0.01 -0.05 -0.17 7 6 -0.04 -0.05 -0.04 0.06 0.00 -0.02 -0.07 0.05 0.11 8 6 -0.08 -0.03 -0.07 0.13 -0.07 -0.14 0.01 -0.05 -0.16 9 8 -0.11 0.02 -0.04 0.11 0.02 0.05 -0.03 0.05 0.01 10 1 -0.29 0.33 0.74 -0.05 0.30 0.76 -0.07 0.07 0.01 11 1 -0.03 -0.03 -0.02 0.00 0.04 0.15 -0.16 0.18 0.48 12 1 -0.15 0.12 0.13 0.05 -0.01 0.25 0.05 -0.15 -0.51 13 6 0.13 -0.03 0.02 -0.12 0.01 -0.07 0.02 0.02 0.01 14 8 0.08 -0.04 0.05 -0.10 0.05 -0.04 -0.01 -0.02 -0.01 15 1 0.21 -0.08 -0.03 -0.16 0.01 -0.15 0.13 -0.10 -0.23 16 35 0.00 0.00 0.01 -0.01 0.02 0.02 0.01 -0.03 -0.04 17 1 -0.04 0.07 -0.06 -0.03 -0.08 0.01 -0.07 -0.05 0.21 18 1 -0.10 0.00 -0.04 0.05 -0.02 -0.03 -0.03 0.02 -0.05 19 1 -0.05 -0.10 0.05 0.02 0.08 -0.06 -0.03 0.00 -0.04 20 1 -0.06 -0.12 0.06 0.03 -0.01 -0.01 0.01 -0.09 0.02 16 17 18 A A A Frequencies -- 514.3456 540.5504 627.2904 Red. masses -- 5.9790 4.9235 6.5073 Frc consts -- 0.9319 0.8476 1.5087 IR Inten -- 42.5107 4.2500 26.3268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.03 0.03 -0.20 0.12 0.01 -0.06 0.03 2 8 0.36 0.09 -0.02 0.03 -0.07 0.05 -0.02 -0.02 0.00 3 6 0.14 0.16 -0.01 -0.10 0.02 -0.10 -0.11 0.06 -0.04 4 6 0.09 -0.13 0.02 -0.21 0.05 -0.07 -0.04 0.05 0.02 5 6 -0.05 -0.19 0.04 -0.11 0.00 0.04 0.19 -0.02 0.08 6 6 -0.06 -0.21 0.06 0.11 0.13 -0.05 0.29 -0.07 0.10 7 6 -0.07 0.08 -0.06 0.07 0.25 -0.07 0.26 -0.09 0.08 8 6 -0.10 0.15 0.02 0.03 0.17 -0.06 -0.12 0.04 -0.06 9 8 -0.11 0.03 -0.06 0.03 -0.12 0.05 -0.20 -0.10 0.00 10 1 -0.05 0.00 -0.08 0.34 -0.24 0.14 0.01 -0.18 0.10 11 1 0.13 0.15 -0.17 0.11 0.29 -0.04 0.53 0.07 0.07 12 1 0.07 -0.28 0.10 0.29 0.04 -0.04 0.31 -0.08 0.07 13 6 -0.13 -0.04 -0.03 -0.08 -0.11 0.02 0.05 0.22 -0.07 14 8 -0.04 0.03 -0.02 0.11 0.02 0.03 -0.25 0.05 -0.10 15 1 -0.23 0.01 -0.07 -0.18 -0.09 -0.09 0.13 0.20 0.01 16 35 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 -0.06 -0.18 0.05 -0.31 0.02 -0.05 -0.20 -0.04 0.04 18 1 -0.27 0.25 -0.17 -0.04 -0.11 0.06 0.00 -0.04 0.03 19 1 -0.09 -0.25 0.14 0.01 -0.22 0.12 0.00 -0.05 0.02 20 1 -0.11 -0.22 0.13 0.01 -0.20 0.13 0.01 -0.04 0.03 19 20 21 A A A Frequencies -- 638.7520 713.3924 748.0972 Red. masses -- 5.5531 5.6833 5.2939 Frc consts -- 1.3349 1.7041 1.7456 IR Inten -- 12.3047 12.8760 4.7395 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.01 -0.05 0.14 -0.09 0.00 0.00 -0.01 2 8 0.00 -0.04 -0.05 0.19 0.04 0.02 0.02 -0.03 -0.07 3 6 -0.04 0.10 0.18 0.00 0.05 -0.02 -0.06 0.18 0.38 4 6 -0.06 0.13 0.35 -0.23 0.24 -0.04 0.06 -0.08 -0.23 5 6 0.06 -0.13 -0.30 -0.08 0.00 -0.03 -0.06 0.05 0.14 6 6 -0.05 0.02 0.12 0.10 0.07 0.01 0.06 0.01 -0.09 7 6 -0.01 0.06 -0.05 0.14 -0.27 0.13 0.02 0.00 0.05 8 6 0.04 -0.05 -0.26 0.00 -0.16 0.08 0.04 -0.11 -0.26 9 8 -0.03 0.02 0.05 0.03 0.00 0.01 -0.05 0.01 0.03 10 1 -0.01 0.05 0.22 -0.12 0.05 -0.05 -0.06 0.04 0.12 11 1 0.00 0.12 0.06 0.04 -0.36 0.09 -0.07 0.14 0.45 12 1 -0.06 0.08 0.41 -0.01 0.11 -0.06 0.05 0.05 0.03 13 6 -0.01 -0.04 -0.01 -0.19 -0.13 0.00 -0.07 -0.03 0.03 14 8 0.02 0.00 0.01 0.06 0.03 0.01 0.02 0.00 -0.01 15 1 -0.15 0.13 0.34 -0.36 -0.05 -0.05 -0.03 -0.13 -0.25 16 35 0.01 -0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.01 17 1 0.10 0.24 0.34 -0.29 0.26 -0.01 0.34 -0.14 -0.38 18 1 0.00 -0.02 0.02 -0.15 0.26 -0.18 0.00 0.00 -0.01 19 1 0.00 -0.04 0.00 -0.08 0.00 0.01 0.00 -0.01 0.00 20 1 0.02 -0.03 0.00 -0.08 -0.03 0.00 -0.01 0.03 -0.02 22 23 24 A A A Frequencies -- 809.4173 884.3795 905.8736 Red. masses -- 5.2663 1.4896 3.4577 Frc consts -- 2.0328 0.6864 1.6718 IR Inten -- 4.1512 25.2296 43.0538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.03 0.01 -0.04 0.02 0.05 -0.17 0.10 2 8 -0.04 -0.02 0.03 -0.04 0.02 -0.01 -0.13 0.11 -0.08 3 6 0.11 -0.15 -0.03 0.01 0.00 -0.02 0.05 0.05 -0.04 4 6 0.24 -0.09 0.12 0.03 0.08 0.01 0.14 0.21 -0.06 5 6 -0.06 0.04 -0.05 0.01 0.00 0.02 0.03 0.00 0.02 6 6 0.18 0.24 -0.03 0.01 -0.08 -0.08 -0.06 -0.11 0.08 7 6 0.08 0.04 -0.01 0.02 -0.04 -0.07 0.00 -0.05 0.09 8 6 -0.06 0.01 0.04 -0.02 0.04 0.06 -0.01 0.01 -0.04 9 8 -0.24 -0.02 -0.05 0.01 0.00 -0.01 0.02 0.01 0.01 10 1 -0.21 -0.04 -0.05 0.04 -0.03 -0.05 0.07 -0.01 0.04 11 1 0.05 0.00 -0.08 -0.04 0.18 0.47 0.24 -0.11 -0.33 12 1 0.27 0.22 0.04 -0.19 0.17 0.71 0.01 -0.26 -0.49 13 6 -0.20 -0.14 0.00 -0.05 0.00 0.04 -0.12 -0.09 -0.02 14 8 0.07 0.01 0.02 0.01 0.00 -0.01 0.02 0.01 0.01 15 1 -0.30 -0.11 -0.07 0.02 -0.12 -0.27 -0.26 -0.01 0.03 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.55 0.08 0.10 0.09 0.15 0.02 0.33 0.22 -0.13 18 1 0.05 -0.05 0.03 0.02 -0.05 0.03 0.06 -0.19 0.11 19 1 0.00 0.10 -0.05 0.01 0.01 -0.01 0.07 -0.01 -0.01 20 1 0.01 0.08 -0.05 0.02 0.00 0.00 0.06 0.01 0.02 25 26 27 A A A Frequencies -- 968.2817 988.8214 1022.8255 Red. masses -- 4.4011 1.5101 1.7064 Frc consts -- 2.4312 0.8699 1.0518 IR Inten -- 38.2563 1.4075 3.0233 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.19 0.12 0.00 0.01 0.00 0.00 0.00 0.00 2 8 -0.04 0.22 -0.14 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.02 0.14 -0.03 0.00 0.00 0.01 -0.01 0.00 0.00 4 6 -0.04 -0.24 0.07 0.01 0.02 -0.01 0.00 -0.02 0.00 5 6 -0.02 0.04 -0.03 0.00 0.01 0.02 0.02 -0.03 -0.10 6 6 0.03 0.17 -0.05 -0.02 0.02 0.09 -0.02 0.03 0.08 7 6 0.02 -0.16 0.02 0.03 -0.04 -0.14 0.02 -0.02 -0.03 8 6 0.00 -0.03 0.04 -0.01 0.02 0.05 0.00 0.01 0.01 9 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.00 11 1 -0.29 -0.25 0.23 -0.14 0.27 0.71 -0.01 0.06 0.17 12 1 -0.19 0.29 -0.03 0.09 -0.14 -0.43 0.10 -0.14 -0.45 13 6 0.02 0.00 -0.01 0.01 -0.04 -0.07 -0.05 0.08 0.18 14 8 0.01 0.00 0.01 0.00 0.01 0.02 0.02 -0.02 -0.04 15 1 0.04 0.01 0.09 -0.12 0.14 0.31 0.24 -0.31 -0.71 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.46 -0.14 0.31 0.06 -0.06 -0.07 -0.02 0.11 0.09 18 1 -0.05 0.03 0.01 0.01 -0.01 0.00 0.00 0.01 -0.01 19 1 0.04 -0.17 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 20 1 0.03 -0.10 0.12 0.00 0.00 -0.01 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1091.7772 1099.0390 1153.5261 Red. masses -- 1.2558 1.6625 1.2690 Frc consts -- 0.8820 1.1832 0.9949 IR Inten -- 14.3138 3.4567 6.6546 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.02 0.00 -0.02 0.01 0.01 -0.06 -0.11 2 8 0.00 0.04 -0.02 -0.02 0.03 -0.02 -0.01 0.02 0.05 3 6 0.02 -0.01 -0.02 0.05 -0.01 0.03 0.01 0.00 0.01 4 6 -0.07 0.06 0.04 -0.01 0.05 -0.05 0.00 0.01 0.01 5 6 0.00 -0.04 -0.03 0.00 -0.06 0.03 0.03 0.01 0.00 6 6 0.04 0.02 0.01 0.11 0.00 0.03 0.00 0.00 0.00 7 6 -0.03 0.01 -0.01 -0.11 0.06 -0.05 -0.01 0.00 -0.01 8 6 0.01 -0.02 0.02 0.02 -0.08 0.03 0.00 0.00 -0.01 9 8 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 1 -0.09 0.03 -0.03 -0.31 0.11 -0.10 -0.01 0.01 0.00 11 1 -0.18 -0.09 -0.02 -0.45 -0.12 -0.03 -0.01 0.02 0.02 12 1 0.15 -0.02 0.08 0.56 -0.21 0.14 -0.04 0.02 -0.01 13 6 0.01 0.02 0.02 0.02 0.01 0.00 -0.02 -0.01 0.00 14 8 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 15 1 0.04 -0.02 -0.08 -0.01 0.03 -0.01 -0.03 -0.01 -0.03 16 35 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.36 -0.66 -0.56 -0.24 0.35 0.22 -0.08 -0.11 -0.03 18 1 -0.02 0.02 -0.04 0.02 -0.04 0.04 -0.02 0.13 0.28 19 1 -0.02 -0.01 -0.02 0.02 0.01 0.00 0.24 -0.41 0.44 20 1 0.00 -0.04 0.03 0.01 0.03 -0.02 -0.28 0.57 -0.20 31 32 33 A A A Frequencies -- 1161.0301 1189.6595 1202.6632 Red. masses -- 2.5498 1.4769 1.3834 Frc consts -- 2.0251 1.2315 1.1789 IR Inten -- 221.6624 30.8507 37.0334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.02 0.12 0.05 -0.01 -0.03 0.00 -0.01 2 8 0.00 -0.06 0.01 -0.05 -0.02 0.01 0.03 -0.03 0.02 3 6 -0.02 0.04 0.00 -0.10 0.00 -0.02 -0.08 0.03 -0.04 4 6 0.05 0.00 0.01 0.06 0.00 0.01 0.05 0.00 0.01 5 6 0.27 0.05 0.02 0.04 0.00 0.01 -0.02 -0.03 0.01 6 6 0.05 0.02 0.01 0.02 0.00 0.01 0.04 0.01 0.01 7 6 -0.10 0.02 -0.03 -0.03 0.00 -0.01 -0.04 -0.07 0.02 8 6 -0.05 0.01 -0.02 -0.03 0.00 0.00 -0.02 0.08 -0.03 9 8 0.06 0.00 0.01 0.04 -0.01 0.01 0.01 0.04 -0.01 10 1 -0.05 0.04 -0.03 -0.06 0.04 -0.02 0.60 -0.19 0.20 11 1 -0.20 -0.04 -0.04 -0.09 -0.04 -0.01 -0.52 -0.38 0.01 12 1 -0.24 0.16 -0.08 0.04 -0.01 0.00 0.15 -0.05 0.04 13 6 -0.15 -0.06 -0.01 -0.02 -0.01 -0.01 0.01 0.00 0.00 14 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.29 -0.03 -0.14 -0.05 0.00 0.00 0.01 0.01 0.01 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.55 -0.46 -0.01 0.17 0.10 0.03 0.20 0.09 0.01 18 1 0.09 -0.17 0.03 -0.28 0.56 -0.35 0.04 -0.08 0.06 19 1 -0.04 0.18 -0.13 -0.13 -0.41 0.11 0.03 0.07 -0.01 20 1 0.09 -0.09 0.00 -0.17 -0.29 0.25 0.02 0.10 -0.07 34 35 36 A A A Frequencies -- 1250.7240 1299.0660 1345.5050 Red. masses -- 2.3189 1.8321 1.9130 Frc consts -- 2.1373 1.8216 2.0405 IR Inten -- 220.8252 58.8819 156.7465 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.00 0.00 -0.03 0.02 0.02 -0.02 0.02 2 8 -0.06 -0.01 -0.01 0.04 0.06 -0.02 0.02 0.04 -0.02 3 6 0.14 -0.08 0.08 -0.01 -0.11 0.03 0.01 -0.11 0.06 4 6 -0.04 0.05 -0.04 -0.15 -0.06 -0.01 -0.06 -0.04 0.01 5 6 0.04 0.01 0.00 0.12 -0.01 0.05 0.04 0.14 -0.04 6 6 -0.04 -0.04 0.00 0.06 -0.02 0.02 0.02 -0.02 0.01 7 6 0.02 0.02 0.00 -0.05 0.03 -0.02 -0.10 -0.06 0.00 8 6 0.15 0.00 0.02 0.04 0.03 0.00 -0.09 -0.01 -0.02 9 8 -0.15 0.05 -0.05 -0.02 0.00 0.00 0.04 0.03 0.00 10 1 0.60 -0.25 0.22 -0.03 0.00 -0.01 0.36 -0.09 0.11 11 1 -0.16 -0.09 0.01 -0.11 0.00 -0.02 0.42 0.26 0.00 12 1 -0.10 -0.01 -0.01 -0.47 0.21 -0.20 0.50 -0.23 0.19 13 6 -0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.06 -0.03 -0.01 14 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 15 1 -0.07 0.01 -0.04 -0.19 0.08 -0.08 0.26 -0.15 0.16 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.43 -0.14 0.01 0.55 0.45 0.00 0.01 0.00 0.00 18 1 -0.09 0.21 -0.14 -0.07 0.07 -0.05 -0.10 0.13 -0.07 19 1 -0.09 -0.16 0.00 0.04 0.11 -0.07 0.00 0.11 -0.11 20 1 -0.08 -0.16 0.14 0.03 0.14 -0.07 -0.02 0.14 -0.03 37 38 39 A A A Frequencies -- 1382.1971 1406.9803 1432.3865 Red. masses -- 2.2320 1.4526 1.7214 Frc consts -- 2.5124 1.6943 2.0809 IR Inten -- 83.6758 68.5427 65.1188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.01 0.04 -0.02 -0.03 0.05 -0.03 2 8 0.05 0.03 -0.01 -0.04 -0.03 0.01 -0.02 -0.01 0.00 3 6 -0.14 -0.04 0.00 0.10 0.06 -0.02 0.04 0.08 -0.04 4 6 0.02 -0.01 0.01 -0.06 -0.02 0.00 -0.09 -0.08 0.01 5 6 0.05 0.10 -0.02 0.01 -0.02 0.02 0.08 0.13 -0.01 6 6 -0.09 -0.08 0.00 0.05 -0.01 0.02 -0.08 -0.03 -0.01 7 6 0.12 0.04 0.01 -0.03 0.00 0.00 0.04 -0.01 0.01 8 6 0.14 0.05 0.01 -0.02 0.01 -0.01 0.03 0.00 0.01 9 8 -0.05 -0.04 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 10 1 -0.37 0.09 -0.10 0.00 0.00 0.00 -0.06 0.01 -0.02 11 1 -0.37 -0.27 0.02 -0.06 -0.02 -0.01 -0.05 -0.07 0.01 12 1 0.13 -0.19 0.09 -0.19 0.09 -0.08 0.38 -0.24 0.17 13 6 -0.09 -0.04 -0.01 -0.06 -0.03 -0.01 -0.01 0.00 -0.01 14 8 0.02 0.04 -0.01 0.00 0.06 -0.03 0.01 -0.03 0.02 15 1 0.45 -0.27 0.27 0.64 -0.34 0.36 -0.37 0.16 -0.18 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.05 -0.06 0.01 0.16 0.12 -0.01 0.29 0.14 -0.01 18 1 -0.10 0.09 -0.05 0.15 -0.17 0.09 0.18 -0.24 0.10 19 1 0.04 0.17 -0.11 -0.01 -0.22 0.20 0.06 -0.24 0.32 20 1 0.02 0.18 -0.08 0.03 -0.25 0.07 0.14 -0.33 0.03 40 41 42 A A A Frequencies -- 1470.5441 1482.7967 1492.2900 Red. masses -- 2.3034 1.3531 1.0473 Frc consts -- 2.9348 1.7528 1.3741 IR Inten -- 209.2278 70.4451 18.6265 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.01 0.04 -0.01 0.00 -0.01 -0.02 -0.05 2 8 -0.02 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 -0.01 3 6 0.14 -0.07 0.06 -0.04 0.07 -0.05 0.00 -0.01 0.00 4 6 -0.04 0.00 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 5 6 -0.05 0.06 -0.04 0.04 -0.01 0.02 0.00 0.00 0.00 6 6 0.02 -0.04 0.02 -0.03 0.02 -0.01 0.00 0.00 0.00 7 6 0.04 -0.06 0.03 -0.01 0.03 -0.01 0.00 0.00 0.00 8 6 -0.09 0.21 -0.10 0.04 -0.10 0.05 0.00 0.00 0.00 9 8 0.04 -0.04 0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 10 1 -0.35 0.12 -0.11 0.12 -0.05 0.04 0.00 0.00 0.00 11 1 -0.27 -0.26 0.04 0.09 0.09 -0.02 0.00 0.00 0.00 12 1 -0.02 -0.04 0.00 0.06 -0.02 0.02 -0.01 0.00 0.00 13 6 0.02 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 14 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.11 0.07 -0.07 0.02 -0.02 0.02 0.00 0.00 0.00 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.09 -0.01 0.01 0.14 0.08 0.00 0.01 0.00 -0.01 18 1 0.13 -0.06 0.16 0.17 -0.14 0.27 -0.10 0.36 0.60 19 1 -0.34 -0.08 -0.34 -0.40 -0.03 -0.44 0.35 0.38 0.01 20 1 -0.47 0.11 0.22 -0.58 0.17 0.24 -0.17 -0.40 0.20 43 44 45 A A A Frequencies -- 1522.5101 1589.8770 1659.8694 Red. masses -- 1.9925 6.5603 5.2001 Frc consts -- 2.7212 9.7701 8.4413 IR Inten -- 225.4456 132.6708 28.0125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 2 8 0.06 0.12 -0.05 -0.02 -0.10 0.04 0.01 0.02 -0.01 3 6 -0.14 -0.15 0.05 -0.06 0.16 -0.09 0.00 0.04 -0.02 4 6 0.06 0.04 0.00 0.03 -0.03 0.03 0.02 -0.04 0.03 5 6 -0.03 0.00 -0.01 -0.15 0.18 -0.10 -0.17 0.27 -0.13 6 6 0.04 -0.01 0.01 0.24 -0.13 0.10 0.19 -0.25 0.13 7 6 -0.04 -0.01 -0.01 -0.31 -0.19 0.00 0.12 0.21 -0.05 8 6 0.04 0.02 0.00 0.37 0.14 0.02 -0.16 -0.22 0.05 9 8 0.00 0.00 0.00 -0.08 -0.02 -0.01 0.03 0.03 -0.01 10 1 0.03 -0.01 0.01 -0.29 0.07 -0.08 0.27 -0.07 0.08 11 1 0.07 0.06 0.00 0.46 0.27 0.02 -0.43 -0.10 -0.07 12 1 -0.09 0.05 -0.04 -0.19 0.06 -0.07 -0.52 0.03 -0.13 13 6 0.01 0.00 0.00 0.03 -0.03 0.02 0.01 -0.01 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 15 1 0.00 0.01 0.00 -0.16 0.06 -0.07 -0.13 0.06 -0.06 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.14 -0.08 0.01 -0.01 -0.11 -0.01 -0.05 -0.14 -0.01 18 1 0.39 -0.47 0.28 -0.07 0.07 -0.05 -0.01 0.00 -0.01 19 1 -0.12 -0.40 0.25 0.00 0.08 -0.07 0.00 0.01 -0.01 20 1 -0.08 -0.38 0.16 0.00 0.10 -0.04 0.01 0.02 -0.01 46 47 48 A A A Frequencies -- 1755.5514 2970.0209 3070.4119 Red. masses -- 10.2525 1.0886 1.0294 Frc consts -- 18.6169 5.6574 5.7177 IR Inten -- 147.3572 44.6661 1.1911 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 -0.02 0.02 -0.03 2 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.06 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 -0.34 0.51 -0.34 -0.04 -0.07 0.02 0.00 0.00 0.00 14 8 0.24 -0.37 0.24 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.45 0.18 0.07 0.47 0.85 -0.22 0.00 0.00 0.00 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.05 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.35 -0.22 0.07 19 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.35 -0.28 -0.33 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.31 0.23 0.61 49 50 51 A A A Frequencies -- 3124.5470 3165.8372 3183.9512 Red. masses -- 1.0845 1.1083 1.0909 Frc consts -- 6.2381 6.5446 6.5161 IR Inten -- 14.8122 0.2028 0.4309 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.06 0.08 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.07 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 -0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.24 -0.40 0.20 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.39 0.75 -0.14 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.33 0.48 -0.81 0.01 -0.02 0.03 0.00 0.00 -0.01 18 1 0.00 0.00 0.00 -0.19 -0.11 0.06 0.00 0.00 0.00 19 1 0.02 -0.02 -0.02 0.46 -0.35 -0.41 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.02 -0.29 -0.21 -0.56 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3193.2729 3195.6933 3778.4784 Red. masses -- 1.0934 1.1088 1.0660 Frc consts -- 6.5688 6.6718 8.9669 IR Inten -- 9.6962 0.5232 165.1774 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.09 -0.03 0.02 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.04 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.02 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.43 0.87 -0.25 11 1 -0.41 0.67 -0.33 -0.01 0.02 -0.01 0.00 0.00 0.00 12 1 0.23 0.44 -0.09 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.02 -0.01 0.00 0.73 0.46 -0.16 0.00 0.00 0.00 19 1 -0.01 0.00 0.01 0.27 -0.22 -0.26 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.06 0.05 0.14 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 35 and mass 78.91834 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 230.96568 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2162.729172860.772533832.69174 X 0.99315 0.11675 0.00423 Y -0.11588 0.98912 -0.09066 Z -0.01477 0.08955 0.99587 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04005 0.03028 0.02260 Rotational constants (GHZ): 0.83447 0.63086 0.47088 Zero-point vibrational energy 387124.1 (Joules/Mol) 92.52487 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.95 113.69 166.61 186.20 198.64 (Kelvin) 233.43 276.91 300.03 347.29 471.95 520.33 549.30 575.81 592.68 687.03 740.03 777.73 902.53 919.02 1026.41 1076.34 1164.57 1272.42 1303.35 1393.14 1422.69 1471.62 1570.82 1581.27 1659.66 1670.46 1711.65 1730.36 1799.51 1869.06 1935.88 1988.67 2024.33 2060.88 2115.78 2133.41 2147.07 2190.55 2287.48 2388.18 2525.84 4273.19 4417.63 4495.52 4554.93 4580.99 4594.40 4597.88 5436.38 Zero-point correction= 0.147448 (Hartree/Particle) Thermal correction to Energy= 0.159472 Thermal correction to Enthalpy= 0.160416 Thermal correction to Gibbs Free Energy= 0.108426 Sum of electronic and zero-point Energies= -3109.178785 Sum of electronic and thermal Energies= -3109.166760 Sum of electronic and thermal Enthalpies= -3109.165816 Sum of electronic and thermal Free Energies= -3109.217807 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.070 43.211 109.424 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.213 Rotational 0.889 2.981 31.539 Vibrational 98.293 37.250 35.671 Vibration 1 0.597 1.973 4.398 Vibration 2 0.600 1.963 3.915 Vibration 3 0.608 1.936 3.169 Vibration 4 0.612 1.924 2.955 Vibration 5 0.614 1.915 2.831 Vibration 6 0.622 1.889 2.523 Vibration 7 0.634 1.850 2.204 Vibration 8 0.642 1.828 2.056 Vibration 9 0.658 1.777 1.793 Vibration 10 0.711 1.619 1.270 Vibration 11 0.736 1.551 1.115 Vibration 12 0.751 1.509 1.032 Vibration 13 0.766 1.470 0.962 Vibration 14 0.776 1.444 0.920 Vibration 15 0.834 1.300 0.717 Vibration 16 0.869 1.218 0.623 Vibration 17 0.896 1.160 0.564 Q Log10(Q) Ln(Q) Total Bot 0.134201D-49 -49.872246 -114.835089 Total V=0 0.888942D+18 17.948874 41.328809 Vib (Bot) 0.558004D-64 -64.253363 -147.948836 Vib (Bot) 1 0.333932D+01 0.523658 1.205767 Vib (Bot) 2 0.260674D+01 0.416099 0.958102 Vib (Bot) 3 0.176641D+01 0.247092 0.568951 Vib (Bot) 4 0.157553D+01 0.197428 0.454594 Vib (Bot) 5 0.147351D+01 0.168354 0.387650 Vib (Bot) 6 0.124520D+01 0.095240 0.219298 Vib (Bot) 7 0.103897D+01 0.016602 0.038228 Vib (Bot) 8 0.953005D+00 -0.020905 -0.048135 Vib (Bot) 9 0.811819D+00 -0.090541 -0.208478 Vib (Bot) 10 0.570300D+00 -0.243897 -0.561593 Vib (Bot) 11 0.506258D+00 -0.295628 -0.680708 Vib (Bot) 12 0.472988D+00 -0.325149 -0.748684 Vib (Bot) 13 0.445286D+00 -0.351361 -0.809039 Vib (Bot) 14 0.428872D+00 -0.367673 -0.846598 Vib (Bot) 15 0.350994D+00 -0.454701 -1.046987 Vib (Bot) 16 0.315448D+00 -0.501073 -1.153762 Vib (Bot) 17 0.292947D+00 -0.533211 -1.227764 Vib (V=0) 0.369621D+04 3.567756 8.215062 Vib (V=0) 1 0.387655D+01 0.588445 1.354944 Vib (V=0) 2 0.315426D+01 0.498898 1.148755 Vib (V=0) 3 0.233582D+01 0.368438 0.848361 Vib (V=0) 4 0.215297D+01 0.333038 0.766848 Vib (V=0) 5 0.205603D+01 0.313030 0.720779 Vib (V=0) 6 0.184184D+01 0.265251 0.610764 Vib (V=0) 7 0.165302D+01 0.218278 0.502604 Vib (V=0) 8 0.157621D+01 0.197613 0.455021 Vib (V=0) 9 0.145344D+01 0.162397 0.373934 Vib (V=0) 10 0.125845D+01 0.099835 0.229878 Vib (V=0) 11 0.121155D+01 0.083340 0.191897 Vib (V=0) 12 0.118827D+01 0.074916 0.172500 Vib (V=0) 13 0.116954D+01 0.068014 0.156608 Vib (V=0) 14 0.115873D+01 0.063984 0.147328 Vib (V=0) 15 0.111090D+01 0.045674 0.105169 Vib (V=0) 16 0.109119D+01 0.037901 0.087270 Vib (V=0) 17 0.107950D+01 0.033222 0.076496 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.137967D+09 8.139776 18.742528 Rotational 0.174318D+07 6.241341 14.371219 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011715 -0.000012901 -0.000001092 2 8 -0.000010729 0.000009209 -0.000011735 3 6 0.000009555 -0.000009035 0.000014374 4 6 -0.000000285 -0.000015365 0.000003069 5 6 0.000032257 0.000000671 -0.000001800 6 6 -0.000024243 0.000002604 0.000002119 7 6 0.000007609 0.000013082 0.000004120 8 6 -0.000016014 0.000018507 -0.000012922 9 8 0.000000327 -0.000000280 -0.000009706 10 1 -0.000000674 0.000008093 -0.000002257 11 1 -0.000009110 0.000006847 0.000001601 12 1 0.000000028 0.000006509 0.000005724 13 6 -0.000026037 0.000004074 -0.000003292 14 8 0.000005434 -0.000009086 0.000012769 15 1 0.000005365 -0.000001870 0.000014507 16 35 -0.000000234 -0.000006208 -0.000007308 17 1 0.000004339 0.000004081 0.000000431 18 1 0.000003208 -0.000005932 -0.000004503 19 1 0.000003114 -0.000005839 -0.000006139 20 1 0.000004375 -0.000007159 0.000002038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032257 RMS 0.000009890 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017419 RMS 0.000004062 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 --- 0.00254 0.00649 0.00658 0.00898 0.01091 Eigenvalues --- 0.01398 0.01576 0.01800 0.02423 0.02597 Eigenvalues --- 0.02708 0.03067 0.03662 0.05508 0.07428 Eigenvalues --- 0.08155 0.08355 0.09215 0.11059 0.11455 Eigenvalues --- 0.12045 0.12343 0.13085 0.14365 0.16882 Eigenvalues --- 0.17045 0.17464 0.18312 0.18440 0.19110 Eigenvalues --- 0.20009 0.20829 0.21831 0.22718 0.26194 Eigenvalues --- 0.28146 0.30894 0.31293 0.31533 0.32562 Eigenvalues --- 0.34400 0.34780 0.34956 0.35326 0.35826 Eigenvalues --- 0.35889 0.35964 0.40939 0.43143 0.51104 Eigenvalues --- 0.52046 0.52975 0.59195 0.85156 Angle between quadratic step and forces= 68.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017943 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76888 -0.00001 0.00000 -0.00003 -0.00003 2.76886 R2 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R3 2.05394 0.00000 0.00000 0.00001 0.00001 2.05395 R4 2.05763 0.00000 0.00000 -0.00001 -0.00001 2.05762 R5 2.44755 0.00001 0.00000 0.00003 0.00003 2.44758 R6 2.80248 0.00000 0.00000 0.00000 0.00000 2.80248 R7 2.68913 -0.00001 0.00000 -0.00004 -0.00004 2.68910 R8 2.79941 0.00000 0.00000 -0.00001 -0.00001 2.79940 R9 3.82983 0.00000 0.00000 0.00005 0.00005 3.82988 R10 2.05640 0.00000 0.00000 -0.00001 -0.00001 2.05638 R11 2.55601 0.00000 0.00000 0.00001 0.00001 2.55602 R12 2.80336 -0.00002 0.00000 -0.00007 -0.00007 2.80328 R13 2.69758 0.00000 0.00000 -0.00003 -0.00003 2.69755 R14 2.04810 0.00000 0.00000 0.00001 0.00001 2.04811 R15 2.59926 0.00000 0.00000 0.00002 0.00002 2.59928 R16 2.04887 0.00000 0.00000 0.00000 0.00000 2.04888 R17 2.52709 -0.00001 0.00000 -0.00002 -0.00002 2.52707 R18 1.82997 0.00000 0.00000 -0.00001 -0.00001 1.82997 R19 2.27967 -0.00001 0.00000 0.00000 0.00000 2.27966 R20 2.08581 0.00001 0.00000 0.00003 0.00003 2.08584 A1 1.82182 0.00000 0.00000 -0.00001 -0.00001 1.82181 A2 1.90584 0.00000 0.00000 -0.00001 -0.00001 1.90582 A3 1.90518 0.00000 0.00000 0.00002 0.00002 1.90520 A4 1.94058 0.00000 0.00000 -0.00002 -0.00002 1.94056 A5 1.93239 0.00000 0.00000 0.00001 0.00001 1.93240 A6 1.95307 0.00000 0.00000 0.00002 0.00002 1.95309 A7 2.15588 -0.00001 0.00000 -0.00005 -0.00005 2.15583 A8 2.16967 0.00000 0.00000 -0.00001 -0.00001 2.16966 A9 2.01511 0.00000 0.00000 0.00000 0.00000 2.01512 A10 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A11 2.02885 0.00000 0.00000 0.00003 0.00003 2.02888 A12 1.77397 -0.00001 0.00000 -0.00010 -0.00010 1.77387 A13 2.00263 0.00000 0.00000 0.00009 0.00009 2.00271 A14 1.86155 0.00000 0.00000 0.00001 0.00001 1.86156 A15 1.95546 0.00000 0.00000 0.00004 0.00004 1.95550 A16 1.81036 0.00000 0.00000 -0.00011 -0.00011 1.81025 A17 2.09415 -0.00001 0.00000 -0.00005 -0.00005 2.09409 A18 2.04512 0.00000 0.00000 0.00001 0.00001 2.04513 A19 2.14336 0.00001 0.00000 0.00004 0.00004 2.14340 A20 2.11636 0.00001 0.00000 0.00003 0.00003 2.11639 A21 2.09791 -0.00001 0.00000 -0.00004 -0.00004 2.09786 A22 2.06880 0.00000 0.00000 0.00001 0.00001 2.06881 A23 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A24 2.09058 0.00000 0.00000 0.00002 0.00002 2.09060 A25 2.05246 0.00000 0.00000 -0.00002 -0.00002 2.05244 A26 2.06900 0.00000 0.00000 -0.00002 -0.00002 2.06898 A27 2.12052 0.00000 0.00000 0.00002 0.00002 2.12054 A28 2.09230 0.00000 0.00000 -0.00001 -0.00001 2.09229 A29 1.95244 0.00000 0.00000 0.00002 0.00002 1.95246 A30 2.12260 0.00001 0.00000 0.00002 0.00002 2.12262 A31 2.02309 0.00000 0.00000 -0.00001 -0.00001 2.02308 A32 2.13735 0.00000 0.00000 -0.00001 -0.00001 2.13734 D1 3.07629 0.00000 0.00000 -0.00054 -0.00054 3.07575 D2 -1.13048 0.00000 0.00000 -0.00057 -0.00057 -1.13105 D3 1.00971 0.00000 0.00000 -0.00055 -0.00055 1.00916 D4 0.11013 0.00000 0.00000 0.00031 0.00031 0.11045 D5 -3.04925 0.00000 0.00000 0.00022 0.00022 -3.04903 D6 -2.93257 0.00000 0.00000 -0.00007 -0.00007 -2.93264 D7 1.33765 0.00000 0.00000 -0.00003 -0.00003 1.33761 D8 -0.60323 0.00000 0.00000 0.00012 0.00012 -0.60311 D9 0.22761 0.00000 0.00000 0.00003 0.00003 0.22764 D10 -1.78535 0.00000 0.00000 0.00006 0.00006 -1.78529 D11 2.55695 0.00000 0.00000 0.00022 0.00022 2.55717 D12 2.99889 0.00000 0.00000 0.00001 0.00001 2.99890 D13 -0.08657 0.00000 0.00000 0.00021 0.00021 -0.08636 D14 -0.15971 0.00000 0.00000 -0.00008 -0.00008 -0.15979 D15 3.03801 0.00000 0.00000 0.00012 0.00012 3.03813 D16 -0.16287 0.00000 0.00000 0.00004 0.00004 -0.16283 D17 2.94370 0.00000 0.00000 -0.00001 -0.00001 2.94369 D18 1.80026 0.00000 0.00000 -0.00006 -0.00006 1.80021 D19 -1.37635 0.00000 0.00000 -0.00011 -0.00011 -1.37646 D20 -2.51329 0.00000 0.00000 -0.00016 -0.00016 -2.51346 D21 0.59328 0.00000 0.00000 -0.00022 -0.00022 0.59306 D22 0.03233 0.00000 0.00000 -0.00005 -0.00005 0.03228 D23 -3.12575 0.00000 0.00000 -0.00003 -0.00003 -3.12578 D24 -3.07220 0.00000 0.00000 0.00001 0.00001 -3.07219 D25 0.05291 0.00000 0.00000 0.00003 0.00003 0.05294 D26 -0.10453 0.00000 0.00000 -0.00005 -0.00005 -0.10458 D27 3.05514 0.00000 0.00000 -0.00003 -0.00003 3.05512 D28 3.00098 0.00000 0.00000 -0.00010 -0.00010 3.00087 D29 -0.12254 0.00000 0.00000 -0.00008 -0.00008 -0.12262 D30 0.04545 0.00000 0.00000 -0.00002 -0.00002 0.04543 D31 -3.12966 0.00000 0.00000 -0.00011 -0.00011 -3.12977 D32 -3.07993 0.00000 0.00000 -0.00003 -0.00003 -3.07996 D33 0.02815 0.00000 0.00000 -0.00013 -0.00013 0.02802 D34 0.02024 0.00000 0.00000 0.00008 0.00008 0.02032 D35 3.10664 0.00000 0.00000 -0.00012 -0.00012 3.10652 D36 -3.08854 0.00000 0.00000 0.00017 0.00017 -3.08836 D37 -0.00214 0.00000 0.00000 -0.00002 -0.00002 -0.00216 D38 -0.03610 0.00000 0.00000 -0.00053 -0.00053 -0.03663 D39 -3.12083 0.00000 0.00000 -0.00033 -0.00033 -3.12116 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000855 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-9.589347D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4652 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0844 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0888 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2952 -DE/DX = 0.0 ! ! R6 R(3,4) 1.483 -DE/DX = 0.0 ! ! R7 R(3,8) 1.423 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4814 -DE/DX = 0.0 ! ! R9 R(4,16) 2.0267 -DE/DX = 0.0 ! ! R10 R(4,17) 1.0882 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3526 -DE/DX = 0.0 ! ! R12 R(5,13) 1.4835 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4275 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3755 -DE/DX = 0.0 ! ! R16 R(7,11) 1.0842 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3373 -DE/DX = 0.0 ! ! R18 R(9,10) 0.9684 -DE/DX = 0.0 ! ! R19 R(13,14) 1.2063 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1038 -DE/DX = 0.0 ! ! A1 A(2,1,18) 104.3824 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.1965 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.1588 -DE/DX = 0.0 ! ! A4 A(18,1,19) 111.187 -DE/DX = 0.0 ! ! A5 A(18,1,20) 110.7177 -DE/DX = 0.0 ! ! A6 A(19,1,20) 111.9028 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.5228 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.3131 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.4576 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.2215 -DE/DX = 0.0 ! ! A11 A(3,4,5) 116.2443 -DE/DX = 0.0 ! ! A12 A(3,4,16) 101.6408 -DE/DX = 0.0 ! ! A13 A(3,4,17) 114.7422 -DE/DX = 0.0 ! ! A14 A(5,4,16) 106.6589 -DE/DX = 0.0 ! ! A15 A(5,4,17) 112.0394 -DE/DX = 0.0 ! ! A16 A(16,4,17) 103.7262 -DE/DX = 0.0 ! ! A17 A(4,5,6) 119.9857 -DE/DX = 0.0 ! ! A18 A(4,5,13) 117.1767 -DE/DX = 0.0 ! ! A19 A(6,5,13) 122.8054 -DE/DX = 0.0 ! ! A20 A(5,6,7) 121.2584 -DE/DX = 0.0 ! ! A21 A(5,6,12) 120.2013 -DE/DX = 0.0 ! ! A22 A(7,6,12) 118.5337 -DE/DX = 0.0 ! ! A23 A(6,7,8) 122.5945 -DE/DX = 0.0 ! ! A24 A(6,7,11) 119.7816 -DE/DX = 0.0 ! ! A25 A(8,7,11) 117.5973 -DE/DX = 0.0 ! ! A26 A(3,8,7) 118.5451 -DE/DX = 0.0 ! ! A27 A(3,8,9) 121.4968 -DE/DX = 0.0 ! ! A28 A(7,8,9) 119.8801 -DE/DX = 0.0 ! ! A29 A(8,9,10) 111.8668 -DE/DX = 0.0 ! ! A30 A(5,13,14) 121.6158 -DE/DX = 0.0 ! ! A31 A(5,13,15) 115.9145 -DE/DX = 0.0 ! ! A32 A(14,13,15) 122.4612 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 176.2583 -DE/DX = 0.0 ! ! D2 D(19,1,2,3) -64.7715 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 57.8524 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 6.3102 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -174.7092 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -168.0241 -DE/DX = 0.0 ! ! D7 D(2,3,4,16) 76.6414 -DE/DX = 0.0 ! ! D8 D(2,3,4,17) -34.5627 -DE/DX = 0.0 ! ! D9 D(8,3,4,5) 13.0412 -DE/DX = 0.0 ! ! D10 D(8,3,4,16) -102.2933 -DE/DX = 0.0 ! ! D11 D(8,3,4,17) 146.5025 -DE/DX = 0.0 ! ! D12 D(2,3,8,7) 171.8239 -DE/DX = 0.0 ! ! D13 D(2,3,8,9) -4.9601 -DE/DX = 0.0 ! ! D14 D(4,3,8,7) -9.1505 -DE/DX = 0.0 ! ! D15 D(4,3,8,9) 174.0654 -DE/DX = 0.0 ! ! D16 D(3,4,5,6) -9.3318 -DE/DX = 0.0 ! ! D17 D(3,4,5,13) 168.6618 -DE/DX = 0.0 ! ! D18 D(16,4,5,6) 103.1475 -DE/DX = 0.0 ! ! D19 D(16,4,5,13) -78.8589 -DE/DX = 0.0 ! ! D20 D(17,4,5,6) -144.0011 -DE/DX = 0.0 ! ! D21 D(17,4,5,13) 33.9924 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 1.8524 -DE/DX = 0.0 ! ! D23 D(4,5,6,12) -179.0921 -DE/DX = 0.0 ! ! D24 D(13,5,6,7) -176.0239 -DE/DX = 0.0 ! ! D25 D(13,5,6,12) 3.0316 -DE/DX = 0.0 ! ! D26 D(4,5,13,14) -5.989 -DE/DX = 0.0 ! ! D27 D(4,5,13,15) 175.0467 -DE/DX = 0.0 ! ! D28 D(6,5,13,14) 171.9433 -DE/DX = 0.0 ! ! D29 D(6,5,13,15) -7.021 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) 2.6038 -DE/DX = 0.0 ! ! D31 D(5,6,7,11) -179.3161 -DE/DX = 0.0 ! ! D32 D(12,6,7,8) -176.467 -DE/DX = 0.0 ! ! D33 D(12,6,7,11) 1.6131 -DE/DX = 0.0 ! ! D34 D(6,7,8,3) 1.1596 -DE/DX = 0.0 ! ! D35 D(6,7,8,9) 177.9971 -DE/DX = 0.0 ! ! D36 D(11,7,8,3) -176.9602 -DE/DX = 0.0 ! ! D37 D(11,7,8,9) -0.1226 -DE/DX = 0.0 ! ! D38 D(3,8,9,10) -2.0685 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 315 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Sun Aug 27 14:58:08 2017.