Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/152151/Gau-4544.inp" -scrdir="/scratch/webmo-13362/152151/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4545. 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; --------------------------------------------------------------- 3-​bromo-​4-​hydroxy-​5-​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 Br 7 B10 6 A9 5 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 7 A11 8 D10 0 C 5 B13 6 A12 7 D11 0 O 14 B14 5 A13 6 D12 0 H 14 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 1.44836 B2 1.33939 B3 1.38017 B4 1.43312 B5 1.35931 B6 1.47077 B7 1.41884 B8 1.29554 B9 0.98311 B10 1.99423 B11 1.09136 B12 1.08666 B13 1.50569 B14 1.21009 B15 1.10598 B16 1.08752 B17 1.08512 B18 1.09067 B19 1.09078 A1 117.44331 A2 128.79085 A3 122.02472 A4 121.1969 A5 120.25741 A6 118.29213 A7 120.84409 A8 109.60054 A9 104.34887 A10 115.59064 A11 119.09494 A12 119.4357 A13 122.0812 A14 115.9117 A15 118.40885 A16 105.26595 A17 109.75504 A18 109.80731 D1 -1.21883 D2 -178.94888 D3 -0.81312 D4 -1.9031 D5 -2.25828 D6 -172.38276 D7 -3.5999 D8 -103.20791 D9 141.95805 D10 -176.28541 D11 178.06899 D12 -1.53896 D13 178.38458 D14 179.41436 D15 -179.52974 D16 -60.84966 D17 61.72766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4484 estimate D2E/DX2 ! ! R2 R(1,18) 1.0851 estimate D2E/DX2 ! ! R3 R(1,19) 1.0907 estimate D2E/DX2 ! ! R4 R(1,20) 1.0908 estimate D2E/DX2 ! ! R5 R(2,3) 1.3394 estimate D2E/DX2 ! ! R6 R(3,4) 1.3802 estimate D2E/DX2 ! ! R7 R(3,8) 1.4188 estimate D2E/DX2 ! ! R8 R(4,5) 1.4331 estimate D2E/DX2 ! ! R9 R(4,17) 1.0875 estimate D2E/DX2 ! ! R10 R(5,6) 1.3593 estimate D2E/DX2 ! ! R11 R(5,14) 1.5057 estimate D2E/DX2 ! ! R12 R(6,7) 1.4708 estimate D2E/DX2 ! ! R13 R(6,13) 1.0867 estimate D2E/DX2 ! ! R14 R(7,8) 1.4714 estimate D2E/DX2 ! ! R15 R(7,11) 1.9942 estimate D2E/DX2 ! ! R16 R(7,12) 1.0914 estimate D2E/DX2 ! ! R17 R(8,9) 1.2955 estimate D2E/DX2 ! ! R18 R(9,10) 0.9831 estimate D2E/DX2 ! ! R19 R(14,15) 1.2101 estimate D2E/DX2 ! ! R20 R(14,16) 1.106 estimate D2E/DX2 ! ! A1 A(2,1,18) 105.266 estimate D2E/DX2 ! ! A2 A(2,1,19) 109.755 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.8073 estimate D2E/DX2 ! ! A4 A(18,1,19) 110.2881 estimate D2E/DX2 ! ! A5 A(18,1,20) 110.3186 estimate D2E/DX2 ! ! A6 A(19,1,20) 111.2374 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.4433 estimate D2E/DX2 ! ! A8 A(2,3,4) 128.7909 estimate D2E/DX2 ! ! A9 A(2,3,8) 112.8458 estimate D2E/DX2 ! ! A10 A(4,3,8) 118.2921 estimate D2E/DX2 ! ! A11 A(3,4,5) 122.0247 estimate D2E/DX2 ! ! A12 A(3,4,17) 119.566 estimate D2E/DX2 ! ! A13 A(5,4,17) 118.4088 estimate D2E/DX2 ! ! A14 A(4,5,6) 121.1969 estimate D2E/DX2 ! ! A15 A(4,5,14) 119.3674 estimate D2E/DX2 ! ! A16 A(6,5,14) 119.4357 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.2574 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.5532 estimate D2E/DX2 ! ! A19 A(7,6,13) 119.0949 estimate D2E/DX2 ! ! A20 A(6,7,8) 116.1876 estimate D2E/DX2 ! ! A21 A(6,7,11) 104.3489 estimate D2E/DX2 ! ! A22 A(6,7,12) 115.5906 estimate D2E/DX2 ! ! A23 A(8,7,11) 101.1972 estimate D2E/DX2 ! ! A24 A(8,7,12) 112.2687 estimate D2E/DX2 ! ! A25 A(11,7,12) 105.0659 estimate D2E/DX2 ! ! A26 A(3,8,7) 121.3159 estimate D2E/DX2 ! ! A27 A(3,8,9) 120.8441 estimate D2E/DX2 ! ! A28 A(7,8,9) 117.8386 estimate D2E/DX2 ! ! A29 A(8,9,10) 109.6005 estimate D2E/DX2 ! ! A30 A(5,14,15) 122.0812 estimate D2E/DX2 ! ! A31 A(5,14,16) 115.9117 estimate D2E/DX2 ! ! A32 A(15,14,16) 122.0071 estimate D2E/DX2 ! ! D1 D(18,1,2,3) -179.5297 estimate D2E/DX2 ! ! D2 D(19,1,2,3) -60.8497 estimate D2E/DX2 ! ! D3 D(20,1,2,3) 61.7277 estimate D2E/DX2 ! ! D4 D(1,2,3,4) -1.2188 estimate D2E/DX2 ! ! D5 D(1,2,3,8) -178.0569 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -178.9489 estimate D2E/DX2 ! ! D7 D(2,3,4,17) 0.8211 estimate D2E/DX2 ! ! D8 D(8,3,4,5) -2.2583 estimate D2E/DX2 ! ! D9 D(8,3,4,17) 177.5117 estimate D2E/DX2 ! ! D10 D(2,3,8,7) -174.7427 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 4.8186 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 8.0559 estimate D2E/DX2 ! ! D13 D(4,3,8,9) -172.3828 estimate D2E/DX2 ! ! D14 D(3,4,5,6) -0.8131 estimate D2E/DX2 ! ! D15 D(3,4,5,14) 179.2148 estimate D2E/DX2 ! ! D16 D(17,4,5,6) 179.4144 estimate D2E/DX2 ! ! D17 D(17,4,5,14) -0.5577 estimate D2E/DX2 ! ! D18 D(4,5,6,7) -1.9031 estimate D2E/DX2 ! ! D19 D(4,5,6,13) -178.3373 estimate D2E/DX2 ! ! D20 D(14,5,6,7) 178.069 estimate D2E/DX2 ! ! D21 D(14,5,6,13) 1.6348 estimate D2E/DX2 ! ! D22 D(4,5,14,15) 178.4337 estimate D2E/DX2 ! ! D23 D(4,5,14,16) -1.6428 estimate D2E/DX2 ! ! D24 D(6,5,14,15) -1.539 estimate D2E/DX2 ! ! D25 D(6,5,14,16) 178.3846 estimate D2E/DX2 ! ! D26 D(5,6,7,8) 7.2287 estimate D2E/DX2 ! ! D27 D(5,6,7,11) -103.2079 estimate D2E/DX2 ! ! D28 D(5,6,7,12) 141.958 estimate D2E/DX2 ! ! D29 D(13,6,7,8) -176.2854 estimate D2E/DX2 ! ! D30 D(13,6,7,11) 73.278 estimate D2E/DX2 ! ! D31 D(13,6,7,12) -41.556 estimate D2E/DX2 ! ! D32 D(6,7,8,3) -10.4152 estimate D2E/DX2 ! ! D33 D(6,7,8,9) 170.0108 estimate D2E/DX2 ! ! D34 D(11,7,8,3) 101.8495 estimate D2E/DX2 ! ! D35 D(11,7,8,9) -77.7246 estimate D2E/DX2 ! ! D36 D(12,7,8,3) -146.5958 estimate D2E/DX2 ! ! D37 D(12,7,8,9) 33.8302 estimate D2E/DX2 ! ! D38 D(3,8,9,10) -3.5999 estimate D2E/DX2 ! ! D39 D(7,8,9,10) 175.9763 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 1.448356 3 6 0 1.188666 0.000000 2.065643 4 6 0 2.451690 -0.022883 1.509649 5 6 0 3.636582 -0.041578 2.315579 6 6 0 3.565322 -0.021015 3.672862 7 6 0 2.259973 0.063362 4.345257 8 6 0 1.075285 -0.044336 3.479254 9 8 0 -0.081027 -0.173065 4.049160 10 1 0 -0.787772 -0.169191 3.365786 11 35 0 2.132779 1.962251 4.941085 12 1 0 2.160528 -0.527450 5.257464 13 1 0 4.470859 -0.008351 4.273429 14 6 0 4.984484 -0.084143 1.645923 15 8 0 6.016578 -0.073334 2.277576 16 1 0 4.973971 -0.127247 0.540835 17 1 0 2.561661 -0.030831 0.427734 18 1 0 -1.046792 0.008592 -0.285711 19 1 0 0.499999 0.896467 -0.368644 20 1 0 0.486094 -0.903819 -0.369618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.448356 0.000000 3 C 2.383235 1.339391 0.000000 4 C 2.879296 2.452563 1.380175 0.000000 5 C 4.311422 3.738787 2.460994 1.433123 0.000000 6 C 5.118777 4.202427 2.869162 2.433038 1.359309 7 C 4.898240 3.674715 2.519595 2.843391 2.454722 8 C 3.641897 2.298424 1.418844 2.402976 2.813252 9 O 4.053666 2.607814 2.361442 3.589752 4.104048 10 H 3.460885 2.079843 2.371773 3.736411 4.549080 11 Br 5.728307 4.538539 3.606931 3.977087 3.629055 12 H 5.708504 4.410826 3.377935 3.792820 3.327085 13 H 6.184727 5.288637 3.955652 3.422826 2.128450 14 C 5.249879 4.989108 3.819880 2.537197 1.505686 15 O 6.433657 6.073895 4.833118 3.647011 2.380511 16 H 5.004906 5.057685 4.082862 2.703959 2.223885 17 H 2.597309 2.757667 2.137477 1.087518 2.172447 18 H 1.085117 2.025546 3.244412 3.932389 5.357538 19 H 1.090665 2.086898 2.683965 2.860469 4.233572 20 H 1.090777 2.087632 2.690909 2.858542 4.228394 6 7 8 9 10 6 C 0.000000 7 C 1.470772 0.000000 8 C 2.497661 1.471409 0.000000 9 O 3.668866 2.371466 1.295539 0.000000 10 H 4.366426 3.209704 1.870681 0.983109 0.000000 11 Br 2.755706 1.994235 2.698450 3.202506 3.943885 12 H 2.177357 1.091361 2.138500 2.571023 3.521260 13 H 1.086664 2.213214 3.487396 4.560383 5.338809 14 C 2.475175 3.838115 4.317931 5.607393 6.023629 15 O 2.821031 4.290230 5.085395 6.350531 6.891485 16 H 3.435865 4.677151 4.882718 6.153328 6.417148 17 H 3.396805 3.930251 3.394300 4.485393 4.457577 18 H 6.078057 5.690656 4.322150 4.444863 3.664987 19 H 5.154780 5.100239 4.002797 4.582410 4.091448 20 H 5.157775 5.129536 3.987440 4.514557 4.014431 11 12 13 14 15 11 Br 0.000000 12 H 2.509876 0.000000 13 H 3.129802 2.564257 0.000000 14 C 4.814359 4.605918 2.678310 0.000000 15 O 5.130477 4.894392 2.525252 1.210091 0.000000 16 H 5.639201 5.506561 3.768224 1.105978 2.026377 17 H 4.952439 4.871738 4.293589 2.712360 3.919206 18 H 6.422294 6.426588 7.157550 6.333727 7.514543 19 H 5.656421 6.036389 6.175376 5.013051 6.194807 20 H 6.255358 5.882979 6.183697 4.996978 6.187374 16 17 18 19 20 16 H 0.000000 17 H 2.416884 0.000000 18 H 6.078752 3.678518 0.000000 19 H 4.678843 2.396779 1.785431 0.000000 20 H 4.644678 2.388694 1.785854 1.800340 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 3.723133 -0.774064 -0.720296 2 8 0 2.507734 -1.284970 -0.120698 3 6 0 1.513421 -0.414323 0.096753 4 6 0 1.482294 0.942694 -0.153083 5 6 0 0.338068 1.746946 0.159592 6 6 0 -0.779914 1.198953 0.705065 7 6 0 -0.852121 -0.249734 0.948503 8 6 0 0.388917 -1.008242 0.725934 9 8 0 0.421365 -2.243228 1.116033 10 1 0 1.276600 -2.650042 0.852253 11 35 0 -1.999476 -0.942450 -0.528213 12 1 0 -1.360482 -0.548671 1.866803 13 1 0 -1.651400 1.813812 0.913148 14 6 0 0.375548 3.225570 -0.122113 15 8 0 -0.572056 3.945702 0.096471 16 1 0 1.322954 3.614072 -0.540053 17 1 0 2.349047 1.426565 -0.597273 18 1 0 4.379191 -1.633425 -0.812843 19 1 0 3.502445 -0.359029 -1.704467 20 1 0 4.170903 -0.024352 -0.066670 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6832669 0.6219824 0.3634473 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 990.8195156828 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= 1.60D-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 4 forward-backward iterations SCF Done: E(RB3LYP) = -3109.32298813 A.U. after 17 cycles NFock= 17 Conv=0.76D-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 -- -482.99716 -62.65095 -56.47177 -56.46646 -56.46636 Alpha occ. eigenvalues -- -19.39490 -19.35402 -19.27367 -10.49276 -10.44534 Alpha occ. eigenvalues -- -10.43677 -10.41549 -10.40430 -10.39081 -10.38916 Alpha occ. eigenvalues -- -10.37729 -8.86897 -6.70283 -6.68596 -6.68566 Alpha occ. eigenvalues -- -2.81239 -2.80780 -2.80757 -2.79418 -2.79417 Alpha occ. eigenvalues -- -1.32291 -1.26547 -1.20053 -1.07690 -1.00136 Alpha occ. eigenvalues -- -0.96651 -0.91862 -0.89813 -0.85106 -0.82124 Alpha occ. eigenvalues -- -0.78467 -0.75475 -0.71305 -0.69688 -0.67958 Alpha occ. eigenvalues -- -0.66893 -0.65318 -0.63317 -0.62437 -0.61117 Alpha occ. eigenvalues -- -0.60200 -0.58577 -0.57510 -0.56292 -0.55750 Alpha occ. eigenvalues -- -0.54180 -0.53707 -0.49135 -0.46642 -0.45819 Alpha occ. eigenvalues -- -0.41762 -0.41530 Alpha virt. eigenvalues -- -0.31535 -0.23292 -0.19001 -0.15040 -0.14399 Alpha virt. eigenvalues -- -0.12931 -0.11372 -0.09885 -0.09588 -0.08970 Alpha virt. eigenvalues -- -0.07840 -0.07612 -0.06813 -0.06617 -0.05735 Alpha virt. eigenvalues -- -0.05186 -0.04672 -0.04195 -0.03780 -0.03470 Alpha virt. eigenvalues -- -0.02829 -0.02110 -0.01830 -0.01214 -0.00850 Alpha virt. eigenvalues -- -0.00350 0.00066 0.00476 0.01649 0.01952 Alpha virt. eigenvalues -- 0.02438 0.02666 0.03148 0.03533 0.04100 Alpha virt. eigenvalues -- 0.04487 0.05212 0.06447 0.06670 0.06874 Alpha virt. eigenvalues -- 0.07456 0.08139 0.08685 0.08991 0.09249 Alpha virt. eigenvalues -- 0.09693 0.09888 0.11189 0.11440 0.12282 Alpha virt. eigenvalues -- 0.13264 0.13870 0.14484 0.15036 0.15735 Alpha virt. eigenvalues -- 0.15868 0.16275 0.16741 0.17781 0.18208 Alpha virt. eigenvalues -- 0.18714 0.19885 0.20261 0.21341 0.21521 Alpha virt. eigenvalues -- 0.21985 0.22412 0.23491 0.24332 0.24990 Alpha virt. eigenvalues -- 0.26305 0.26624 0.27305 0.28698 0.29790 Alpha virt. eigenvalues -- 0.30669 0.30817 0.31580 0.31889 0.33426 Alpha virt. eigenvalues -- 0.34513 0.35795 0.36325 0.37190 0.37729 Alpha virt. eigenvalues -- 0.38719 0.39257 0.40495 0.41145 0.41709 Alpha virt. eigenvalues -- 0.42568 0.43488 0.44243 0.45943 0.46231 Alpha virt. eigenvalues -- 0.47263 0.49156 0.49466 0.49877 0.50703 Alpha virt. eigenvalues -- 0.51943 0.52756 0.53742 0.54249 0.55474 Alpha virt. eigenvalues -- 0.56609 0.56906 0.57457 0.58385 0.59944 Alpha virt. eigenvalues -- 0.60192 0.61468 0.63244 0.63990 0.64894 Alpha virt. eigenvalues -- 0.66226 0.66840 0.68771 0.69451 0.71196 Alpha virt. eigenvalues -- 0.71995 0.73486 0.74997 0.76460 0.79600 Alpha virt. eigenvalues -- 0.80968 0.82423 0.84235 0.85386 0.86106 Alpha virt. eigenvalues -- 0.88476 0.89146 0.91246 0.92017 0.93076 Alpha virt. eigenvalues -- 0.94130 0.95347 0.96707 0.97339 0.99010 Alpha virt. eigenvalues -- 1.00473 1.01174 1.01790 1.02064 1.04780 Alpha virt. eigenvalues -- 1.04962 1.05559 1.06688 1.07622 1.11069 Alpha virt. eigenvalues -- 1.11900 1.13786 1.14502 1.16021 1.17884 Alpha virt. eigenvalues -- 1.19324 1.20336 1.21378 1.21721 1.27705 Alpha virt. eigenvalues -- 1.27861 1.28861 1.31594 1.33838 1.36898 Alpha virt. eigenvalues -- 1.40671 1.41199 1.42039 1.44371 1.48303 Alpha virt. eigenvalues -- 1.49381 1.50150 1.55387 1.56032 1.58543 Alpha virt. eigenvalues -- 1.59980 1.60969 1.63766 1.66192 1.67171 Alpha virt. eigenvalues -- 1.70009 1.71195 1.71490 1.72481 1.73688 Alpha virt. eigenvalues -- 1.74739 1.76640 1.79554 1.82194 1.83163 Alpha virt. eigenvalues -- 1.84945 1.86992 1.88340 1.88833 1.90333 Alpha virt. eigenvalues -- 1.93459 1.96037 1.97633 2.00767 2.01708 Alpha virt. eigenvalues -- 2.03089 2.06383 2.08468 2.11804 2.12342 Alpha virt. eigenvalues -- 2.14768 2.17888 2.20309 2.23164 2.24153 Alpha virt. eigenvalues -- 2.28459 2.34168 2.34788 2.38560 2.40308 Alpha virt. eigenvalues -- 2.42418 2.46153 2.47633 2.49889 2.51709 Alpha virt. eigenvalues -- 2.53341 2.56009 2.58165 2.63466 2.65247 Alpha virt. eigenvalues -- 2.69719 2.70512 2.72936 2.73418 2.74700 Alpha virt. eigenvalues -- 2.75596 2.80142 2.81837 2.83379 2.88768 Alpha virt. eigenvalues -- 2.90467 2.96075 2.96348 3.00233 3.00761 Alpha virt. eigenvalues -- 3.03122 3.05637 3.09403 3.10414 3.11570 Alpha virt. eigenvalues -- 3.12861 3.15929 3.18242 3.19933 3.22174 Alpha virt. eigenvalues -- 3.24534 3.25113 3.26936 3.27705 3.28394 Alpha virt. eigenvalues -- 3.29455 3.32412 3.34009 3.35390 3.36443 Alpha virt. eigenvalues -- 3.37760 3.39448 3.42026 3.42591 3.44949 Alpha virt. eigenvalues -- 3.46818 3.47838 3.49761 3.52041 3.54717 Alpha virt. eigenvalues -- 3.56351 3.58406 3.59681 3.68467 3.71003 Alpha virt. eigenvalues -- 3.72160 3.76738 3.80713 3.81886 3.83095 Alpha virt. eigenvalues -- 3.86534 3.89557 3.95379 4.01671 4.02275 Alpha virt. eigenvalues -- 4.08805 4.17182 4.23068 4.41524 4.52156 Alpha virt. eigenvalues -- 4.63816 4.80115 4.87141 4.89893 4.91367 Alpha virt. eigenvalues -- 5.09639 5.24808 5.44146 5.67989 5.87881 Alpha virt. eigenvalues -- 5.88297 6.06367 6.07766 6.14917 6.17956 Alpha virt. eigenvalues -- 6.22999 6.62450 6.64303 6.71038 6.72528 Alpha virt. eigenvalues -- 6.75791 6.80640 6.81967 6.85766 6.86457 Alpha virt. eigenvalues -- 6.89797 7.07026 7.08653 7.10992 7.11990 Alpha virt. eigenvalues -- 7.26629 7.34454 7.43114 7.46571 7.62871 Alpha virt. eigenvalues -- 23.57105 23.71620 23.75513 23.81447 23.85147 Alpha virt. eigenvalues -- 23.92421 23.97541 24.07504 47.95243 49.76859 Alpha virt. eigenvalues -- 49.84421 49.88222 289.63104 289.65858 289.84043 Alpha virt. eigenvalues -- 1020.79588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.843466 0.207827 0.006276 -0.105891 -0.050583 -0.016432 2 O 0.207827 8.519778 0.163799 0.176314 -0.028293 0.017932 3 C 0.006276 0.163799 12.689818 -1.196439 0.480015 -2.704962 4 C -0.105891 0.176314 -1.196439 10.086290 -1.207850 -0.918719 5 C -0.050583 -0.028293 0.480015 -1.207850 9.656094 -1.651084 6 C -0.016432 0.017932 -2.704962 -0.918719 -1.651084 11.354781 7 C 0.046225 -0.046212 2.913329 -0.658042 1.327065 -3.722507 8 C -0.000419 -0.360401 -5.789870 -0.734612 -1.335160 2.547753 9 O 0.003510 -0.018360 0.202848 -0.010489 -0.001945 -0.065607 10 H 0.000443 0.037770 -0.158714 -0.022184 0.000891 0.003936 11 Br 0.000145 -0.003682 0.123284 0.063728 0.078217 -0.105523 12 H 0.000061 -0.000622 0.007321 -0.005995 0.018434 -0.093686 13 H 0.000087 0.000082 0.013495 0.046050 -0.012869 0.368663 14 C -0.011949 -0.002489 -1.055447 0.280219 -1.567892 1.343416 15 O -0.000188 -0.000076 0.052823 0.005729 0.053396 -0.219431 16 H 0.001126 -0.000042 0.097196 0.154748 -0.188836 -0.098471 17 H 0.000166 -0.009505 -0.022934 0.410875 -0.016191 -0.003724 18 H 0.405869 -0.032401 0.006920 0.004442 0.001611 0.000038 19 H 0.408168 -0.037444 -0.002456 -0.009999 0.005374 -0.000050 20 H 0.409358 -0.036189 -0.020859 0.008308 0.006777 0.000455 7 8 9 10 11 12 1 C 0.046225 -0.000419 0.003510 0.000443 0.000145 0.000061 2 O -0.046212 -0.360401 -0.018360 0.037770 -0.003682 -0.000622 3 C 2.913329 -5.789870 0.202848 -0.158714 0.123284 0.007321 4 C -0.658042 -0.734612 -0.010489 -0.022184 0.063728 -0.005995 5 C 1.327065 -1.335160 -0.001945 0.000891 0.078217 0.018434 6 C -3.722507 2.547753 -0.065607 0.003936 -0.105523 -0.093686 7 C 10.808480 -4.462399 -0.024537 0.027292 0.160991 0.486244 8 C -4.462399 15.172474 0.131562 0.131967 -0.145336 -0.062216 9 O -0.024537 0.131562 7.792493 0.284317 -0.012589 0.000835 10 H 0.027292 0.131967 0.284317 0.331877 -0.002719 0.000161 11 Br 0.160991 -0.145336 -0.012589 -0.002719 34.701069 -0.025401 12 H 0.486244 -0.062216 0.000835 0.000161 -0.025401 0.469422 13 H -0.028318 -0.002182 -0.000353 0.000009 -0.000752 -0.003738 14 C -0.880436 0.756662 -0.006235 0.000797 -0.008612 -0.001222 15 O 0.066415 -0.019595 -0.000008 0.000001 0.001506 0.000032 16 H 0.010549 0.000519 -0.000024 0.000001 0.000773 0.000017 17 H 0.004812 -0.024698 -0.000062 -0.000007 -0.000101 0.000054 18 H 0.000867 -0.009620 0.000300 0.000002 -0.000015 0.000000 19 H 0.003344 0.005236 0.000263 -0.000083 0.000043 -0.000002 20 H -0.002201 0.004498 0.000063 0.000088 0.000007 -0.000002 13 14 15 16 17 18 1 C 0.000087 -0.011949 -0.000188 0.001126 0.000166 0.405869 2 O 0.000082 -0.002489 -0.000076 -0.000042 -0.009505 -0.032401 3 C 0.013495 -1.055447 0.052823 0.097196 -0.022934 0.006920 4 C 0.046050 0.280219 0.005729 0.154748 0.410875 0.004442 5 C -0.012869 -1.567892 0.053396 -0.188836 -0.016191 0.001611 6 C 0.368663 1.343416 -0.219431 -0.098471 -0.003724 0.000038 7 C -0.028318 -0.880436 0.066415 0.010549 0.004812 0.000867 8 C -0.002182 0.756662 -0.019595 0.000519 -0.024698 -0.009620 9 O -0.000353 -0.006235 -0.000008 -0.000024 -0.000062 0.000300 10 H 0.000009 0.000797 0.000001 0.000001 -0.000007 0.000002 11 Br -0.000752 -0.008612 0.001506 0.000773 -0.000101 -0.000015 12 H -0.003738 -0.001222 0.000032 0.000017 0.000054 0.000000 13 H 0.452658 -0.035086 0.012845 0.000869 -0.000110 0.000000 14 C -0.035086 6.272016 0.389994 0.350190 -0.006385 -0.000276 15 O 0.012845 0.389994 8.037659 -0.048456 0.000409 0.000000 16 H 0.000869 0.350190 -0.048456 0.587772 0.009422 0.000001 17 H -0.000110 -0.006385 0.000409 0.009422 0.503314 -0.000086 18 H 0.000000 -0.000276 0.000000 0.000001 -0.000086 0.476518 19 H 0.000000 0.000532 0.000001 0.000006 0.000421 -0.018059 20 H 0.000001 0.002039 -0.000003 0.000013 0.000070 -0.018389 19 20 1 C 0.408168 0.409358 2 O -0.037444 -0.036189 3 C -0.002456 -0.020859 4 C -0.009999 0.008308 5 C 0.005374 0.006777 6 C -0.000050 0.000455 7 C 0.003344 -0.002201 8 C 0.005236 0.004498 9 O 0.000263 0.000063 10 H -0.000083 0.000088 11 Br 0.000043 0.000007 12 H -0.000002 -0.000002 13 H 0.000000 0.000001 14 C 0.000532 0.002039 15 O 0.000001 -0.000003 16 H 0.000006 0.000013 17 H 0.000421 0.000070 18 H -0.018059 -0.018389 19 H 0.513395 -0.038585 20 H -0.038585 0.516759 Mulliken charges: 1 1 C -0.147263 2 O -0.547785 3 C 0.194556 4 C -0.366482 5 C 0.432828 6 C -0.036777 7 C -0.030961 8 C 0.195838 9 O -0.275985 10 H 0.364155 11 Br 0.174966 12 H 0.210303 13 H 0.188649 14 C 0.180164 15 O -0.333053 16 H 0.122625 17 H 0.154259 18 H 0.182280 19 H 0.169894 20 H 0.167789 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.372700 2 O -0.547785 3 C 0.194556 4 C -0.212223 5 C 0.432828 6 C 0.151872 7 C 0.179342 8 C 0.195838 9 O 0.088170 11 Br 0.174966 14 C 0.302789 15 O -0.333053 Electronic spatial extent (au): = 2878.0469 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.1933 Y= -2.3085 Z= 0.7644 Tot= 6.6536 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3042 YY= -74.7442 ZZ= -73.4632 XY= 1.8848 XZ= -5.3352 YZ= -2.0550 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.5330 YY= -8.9070 ZZ= -7.6260 XY= 1.8848 XZ= -5.3352 YZ= -2.0550 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.3878 YYY= -86.2503 ZZZ= -11.0988 XYY= 23.5705 XXY= -27.4187 XXZ= -22.8104 XZZ= -19.2434 YZZ= -13.7068 YYZ= -7.6429 XYZ= -6.9831 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1182.4995 YYYY= -1648.3271 ZZZZ= -244.6039 XXXY= -16.7536 XXXZ= -27.5675 YYYX= 85.7789 YYYZ= -25.6987 ZZZX= 19.4428 ZZZY= 6.6238 XXYY= -454.0148 XXZZ= -267.3002 YYZZ= -288.6439 XXYZ= 19.9251 YYXZ= 13.6220 ZZXY= 11.5952 N-N= 9.908195156828D+02 E-N=-9.365929474534D+03 KE= 3.104465431008D+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 -0.003035866 0.000043721 0.001433171 2 8 0.000292813 -0.000010309 -0.005975264 3 6 0.005650315 -0.001366819 0.005024844 4 6 -0.004247608 0.000314978 0.001927254 5 6 0.003604154 -0.001218646 0.002678023 6 6 0.001881108 0.000793182 -0.005776844 7 6 0.000651733 -0.005348338 0.002907655 8 6 -0.001978414 -0.001054510 -0.005691437 9 8 -0.002103330 -0.000060687 -0.003615385 10 1 0.001245432 -0.000214495 0.003387354 11 35 0.000771361 0.007717567 0.004495695 12 1 0.000838552 0.000591426 -0.001472521 13 1 -0.002092103 -0.000246742 -0.001260667 14 6 0.012004703 0.000308030 0.010076563 15 8 -0.013741768 -0.000245668 -0.009265818 16 1 0.000465584 0.000038353 0.000226449 17 1 0.000413061 -0.000012864 0.002454557 18 1 0.000167571 0.000000744 -0.000651929 19 1 -0.000405754 0.000047582 -0.000461279 20 1 -0.000381543 -0.000076506 -0.000440420 ------------------------------------------------------------------- Cartesian Forces: Max 0.013741768 RMS 0.003895244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016557374 RMS 0.002659544 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 --- 0.00691 0.00691 0.01052 0.01243 0.01568 Eigenvalues --- 0.01689 0.01746 0.01905 0.02034 0.02181 Eigenvalues --- 0.02205 0.02494 0.03074 0.04706 0.08106 Eigenvalues --- 0.10187 0.10705 0.12248 0.14325 0.15934 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16344 0.22000 0.22539 0.23489 Eigenvalues --- 0.24513 0.24962 0.24999 0.25000 0.25000 Eigenvalues --- 0.31788 0.33030 0.34284 0.34656 0.34723 Eigenvalues --- 0.34736 0.35086 0.35101 0.35201 0.35383 Eigenvalues --- 0.38461 0.39553 0.41538 0.47705 0.50786 Eigenvalues --- 0.51764 0.57342 0.68448 0.99912 RFO step: Lambda=-2.04159044D-03 EMin= 6.90727572D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03077628 RMS(Int)= 0.00040636 Iteration 2 RMS(Cart)= 0.00051126 RMS(Int)= 0.00003458 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00003458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73700 0.00013 0.00000 0.00034 0.00034 2.73733 R2 2.05057 0.00001 0.00000 0.00002 0.00002 2.05060 R3 2.06106 0.00002 0.00000 0.00005 0.00005 2.06111 R4 2.06127 0.00004 0.00000 0.00010 0.00010 2.06137 R5 2.53108 0.00579 0.00000 0.01006 0.01006 2.54114 R6 2.60815 -0.00334 0.00000 -0.00702 -0.00704 2.60112 R7 2.68123 -0.00173 0.00000 -0.00372 -0.00373 2.67750 R8 2.70821 0.00027 0.00000 0.00004 0.00002 2.70823 R9 2.05511 -0.00240 0.00000 -0.00680 -0.00680 2.04831 R10 2.56872 -0.00525 0.00000 -0.01014 -0.01013 2.55859 R11 2.84533 -0.00160 0.00000 -0.00502 -0.00502 2.84032 R12 2.77936 0.00145 0.00000 0.00430 0.00432 2.78367 R13 2.05350 -0.00244 0.00000 -0.00690 -0.00690 2.04659 R14 2.78056 0.00503 0.00000 0.01483 0.01484 2.79540 R15 3.76856 0.00864 0.00000 0.05944 0.05944 3.82800 R16 2.06237 -0.00162 0.00000 -0.00466 -0.00466 2.05772 R17 2.44821 0.00069 0.00000 0.00101 0.00101 2.44922 R18 1.85781 -0.00325 0.00000 -0.00637 -0.00637 1.85144 R19 2.28674 -0.01656 0.00000 -0.01654 -0.01654 2.27020 R20 2.09000 -0.00023 0.00000 -0.00071 -0.00071 2.08929 A1 1.83724 0.00067 0.00000 0.00361 0.00360 1.84084 A2 1.91559 0.00056 0.00000 0.00375 0.00374 1.91932 A3 1.91650 0.00053 0.00000 0.00354 0.00353 1.92003 A4 1.92489 -0.00077 0.00000 -0.00531 -0.00532 1.91957 A5 1.92542 -0.00074 0.00000 -0.00513 -0.00513 1.92029 A6 1.94146 -0.00019 0.00000 -0.00019 -0.00020 1.94126 A7 2.04977 0.00998 0.00000 0.03958 0.03958 2.08936 A8 2.24782 0.00045 0.00000 0.00187 0.00187 2.24970 A9 1.96953 0.00031 0.00000 0.00124 0.00124 1.97077 A10 2.06459 -0.00076 0.00000 -0.00296 -0.00297 2.06162 A11 2.12973 0.00238 0.00000 0.00891 0.00890 2.13863 A12 2.08682 -0.00051 0.00000 -0.00027 -0.00027 2.08655 A13 2.06662 -0.00187 0.00000 -0.00866 -0.00866 2.05797 A14 2.11528 -0.00084 0.00000 -0.00516 -0.00515 2.11013 A15 2.08335 0.00060 0.00000 0.00331 0.00330 2.08665 A16 2.08455 0.00024 0.00000 0.00186 0.00185 2.08640 A17 2.09889 0.00153 0.00000 0.00660 0.00655 2.10544 A18 2.10405 -0.00061 0.00000 -0.00187 -0.00198 2.10207 A19 2.07860 -0.00090 0.00000 -0.00341 -0.00352 2.07508 A20 2.02786 -0.00222 0.00000 -0.00627 -0.00631 2.02155 A21 1.82123 -0.00048 0.00000 0.00437 0.00433 1.82556 A22 2.01744 -0.00004 0.00000 -0.01042 -0.01053 2.00691 A23 1.76622 0.00355 0.00000 0.02883 0.02881 1.79504 A24 1.95946 0.00099 0.00000 -0.00101 -0.00118 1.95828 A25 1.83375 -0.00132 0.00000 -0.00910 -0.00912 1.82463 A26 2.11736 -0.00014 0.00000 0.00125 0.00120 2.11857 A27 2.10913 0.00081 0.00000 0.00237 0.00227 2.11140 A28 2.05667 -0.00066 0.00000 -0.00347 -0.00356 2.05311 A29 1.91289 0.00294 0.00000 0.01812 0.01812 1.93101 A30 2.13072 0.00079 0.00000 0.00355 0.00355 2.13427 A31 2.02304 0.00009 0.00000 0.00122 0.00122 2.02426 A32 2.12942 -0.00088 0.00000 -0.00477 -0.00478 2.12465 D1 -3.13339 0.00000 0.00000 0.00008 0.00008 -3.13330 D2 -1.06203 -0.00024 0.00000 -0.00225 -0.00226 -1.06428 D3 1.07735 0.00023 0.00000 0.00230 0.00231 1.07966 D4 -0.02127 -0.00003 0.00000 -0.00047 -0.00046 -0.02174 D5 -3.10768 -0.00008 0.00000 -0.00362 -0.00363 -3.11130 D6 -3.12325 0.00031 0.00000 0.00252 0.00252 -3.12072 D7 0.01433 -0.00008 0.00000 -0.00249 -0.00248 0.01185 D8 -0.03941 0.00038 0.00000 0.00594 0.00595 -0.03347 D9 3.09816 -0.00001 0.00000 0.00094 0.00094 3.09910 D10 -3.04983 0.00006 0.00000 -0.00891 -0.00893 -3.05877 D11 0.08410 0.00035 0.00000 0.01515 0.01518 0.09928 D12 0.14060 -0.00001 0.00000 -0.01185 -0.01187 0.12873 D13 -3.00865 0.00028 0.00000 0.01220 0.01224 -2.99641 D14 -0.01419 -0.00033 0.00000 -0.00570 -0.00568 -0.01987 D15 3.12789 -0.00049 0.00000 -0.00507 -0.00504 3.12284 D16 3.13137 0.00005 0.00000 -0.00077 -0.00077 3.13060 D17 -0.00973 -0.00012 0.00000 -0.00014 -0.00013 -0.00987 D18 -0.03322 -0.00034 0.00000 0.01037 0.01040 -0.02281 D19 -3.11257 -0.00081 0.00000 -0.01444 -0.01442 -3.12699 D20 3.10789 -0.00018 0.00000 0.00974 0.00976 3.11765 D21 0.02853 -0.00065 0.00000 -0.01507 -0.01506 0.01347 D22 3.11425 0.00015 0.00000 0.00768 0.00767 3.12193 D23 -0.02867 0.00012 0.00000 0.00361 0.00361 -0.02506 D24 -0.02686 -0.00001 0.00000 0.00830 0.00831 -0.01855 D25 3.11340 -0.00005 0.00000 0.00424 0.00424 3.11764 D26 0.12616 0.00052 0.00000 -0.01599 -0.01601 0.11016 D27 -1.80132 -0.00244 0.00000 -0.05055 -0.05054 -1.85186 D28 2.47764 -0.00051 0.00000 -0.03705 -0.03699 2.44064 D29 -3.07676 0.00099 0.00000 0.00851 0.00849 -3.06827 D30 1.27894 -0.00197 0.00000 -0.02605 -0.02605 1.25289 D31 -0.72529 -0.00004 0.00000 -0.01255 -0.01250 -0.73779 D32 -0.18178 -0.00034 0.00000 0.01689 0.01687 -0.16491 D33 2.96725 -0.00063 0.00000 -0.00650 -0.00649 2.96076 D34 1.77761 0.00034 0.00000 0.03714 0.03713 1.81474 D35 -1.35655 0.00005 0.00000 0.01375 0.01378 -1.34277 D36 -2.55858 0.00105 0.00000 0.04130 0.04131 -2.51727 D37 0.59045 0.00076 0.00000 0.01792 0.01795 0.60840 D38 -0.06283 -0.00011 0.00000 -0.01074 -0.01074 -0.07357 D39 3.07136 0.00017 0.00000 0.01252 0.01251 3.08388 Item Value Threshold Converged? Maximum Force 0.016557 0.000450 NO RMS Force 0.002660 0.000300 NO Maximum Displacement 0.164079 0.001800 NO RMS Displacement 0.030873 0.001200 NO Predicted change in Energy=-1.039632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031976 -0.006804 -0.019850 2 8 0 0.013487 -0.000279 1.427956 3 6 0 1.201759 0.004087 2.057439 4 6 0 2.466917 -0.019961 1.515763 5 6 0 3.650845 -0.036565 2.323177 6 6 0 3.571441 -0.006051 3.674449 7 6 0 2.263768 0.073961 4.347864 8 6 0 1.078700 -0.029295 3.468560 9 8 0 -0.078995 -0.170022 4.034018 10 1 0 -0.792782 -0.175041 3.362920 11 35 0 2.155464 1.979012 5.027912 12 1 0 2.168064 -0.541153 5.241269 13 1 0 4.471301 -0.005263 4.277081 14 6 0 4.999205 -0.087091 1.661001 15 8 0 6.023167 -0.082870 2.289252 16 1 0 4.994881 -0.133972 0.556400 17 1 0 2.587061 -0.035359 0.438631 18 1 0 -1.086323 -0.000658 -0.276401 19 1 0 0.452231 0.888494 -0.411765 20 1 0 0.440668 -0.911739 -0.404058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.448534 0.000000 3 C 2.416060 1.344715 0.000000 4 C 2.933043 2.455080 1.376451 0.000000 5 C 4.365069 3.746079 2.463796 1.433136 0.000000 6 C 5.160665 4.207827 2.868836 2.424891 1.353947 7 C 4.934966 3.687159 2.525627 2.840931 2.456736 8 C 3.661026 2.302083 1.416871 2.395966 2.815650 9 O 4.057425 2.613222 2.361676 3.584104 4.105666 10 H 3.471349 2.103496 2.390515 3.749891 4.565748 11 Br 5.848783 4.633071 3.692370 4.053158 3.689757 12 H 5.727571 4.413174 3.371618 3.773639 3.311874 13 H 6.224397 5.290525 3.951811 3.412133 2.119403 14 C 5.305137 4.991916 3.819172 2.537337 1.503032 15 O 6.480933 6.071648 4.827761 3.639939 2.373016 16 H 5.061376 5.058832 4.081661 2.706285 2.222032 17 H 2.659017 2.757404 2.130999 1.083920 2.164059 18 H 1.085129 2.028402 3.268356 3.979666 5.403689 19 H 1.090693 2.089734 2.727807 2.932510 4.308918 20 H 1.090832 2.090339 2.734403 2.930301 4.302206 6 7 8 9 10 6 C 0.000000 7 C 1.473057 0.000000 8 C 2.501337 1.479264 0.000000 9 O 3.671766 2.376251 1.296073 0.000000 10 H 4.378590 3.220965 1.880119 0.979739 0.000000 11 Br 2.788786 2.025689 2.761212 3.255607 4.013015 12 H 2.170421 1.088897 2.142710 2.577686 3.525456 13 H 1.083011 2.210088 3.487696 4.559762 5.345567 14 C 2.469626 3.837680 4.317519 5.605908 6.037497 15 O 2.817025 4.289004 5.083443 6.347298 6.900610 16 H 3.429982 4.677330 4.881405 6.151370 6.432363 17 H 3.382364 3.924101 3.384621 4.478035 4.471500 18 H 6.107702 5.710736 4.325839 4.429798 3.655302 19 H 5.217934 5.157441 4.036301 4.600831 4.114537 20 H 5.220750 5.184212 4.022806 4.529538 4.031655 11 12 13 14 15 11 Br 0.000000 12 H 2.529211 0.000000 13 H 3.140732 2.553770 0.000000 14 C 4.867416 4.586922 2.670066 0.000000 15 O 5.168243 4.877115 2.523048 1.201339 0.000000 16 H 5.702755 5.486775 3.759544 1.105604 2.015629 17 H 5.030454 4.847341 4.276092 2.704681 3.903060 18 H 6.524110 6.428674 7.184804 6.387069 7.558716 19 H 5.803475 6.078220 6.239952 5.091472 6.266926 20 H 6.387743 5.915314 6.243458 5.071959 6.253418 16 17 18 19 20 16 H 0.000000 17 H 2.412715 0.000000 18 H 6.139412 3.742489 0.000000 19 H 4.755886 2.476727 1.782151 0.000000 20 H 4.718926 2.466814 1.782714 1.800287 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 3.741542 -0.968455 -0.720473 2 8 0 2.485360 -1.380271 -0.128301 3 6 0 1.519943 -0.469413 0.087490 4 6 0 1.538642 0.884729 -0.158614 5 6 0 0.430580 1.739583 0.150097 6 6 0 -0.707366 1.237213 0.684772 7 6 0 -0.844451 -0.207774 0.936006 8 6 0 0.370487 -1.019875 0.706574 9 8 0 0.354855 -2.251890 1.108692 10 1 0 1.186078 -2.706928 0.859901 11 35 0 -2.102502 -0.860486 -0.511298 12 1 0 -1.342691 -0.467229 1.868817 13 1 0 -1.545151 1.888031 0.902638 14 6 0 0.532406 3.213768 -0.124704 15 8 0 -0.373032 3.971740 0.096374 16 1 0 1.495669 3.563742 -0.539435 17 1 0 2.422004 1.336631 -0.594894 18 1 0 4.336280 -1.872939 -0.795976 19 1 0 3.566709 -0.553310 -1.713800 20 1 0 4.240509 -0.246298 -0.072835 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6834791 0.6005638 0.3548156 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 983.4737085592 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= 1.55D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Initial guess from the checkpoint file: "/scratch/webmo-13362/152151/Gau-4545.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999721 0.001422 -0.003271 0.023333 Ang= 2.71 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) = -3109.32395104 A.U. after 13 cycles NFock= 13 Conv=0.58D-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 0.001112529 -0.000009469 0.001588442 2 8 0.000016643 -0.000253438 -0.001257412 3 6 -0.000025666 -0.000100002 0.001104948 4 6 -0.001471572 0.000407415 0.000467906 5 6 0.000493580 -0.000318189 0.000435831 6 6 -0.000779336 0.000760926 -0.000391795 7 6 -0.000318439 0.001088694 -0.000747715 8 6 -0.001424704 -0.001073484 -0.001441564 9 8 0.000538939 0.001148480 0.000059811 10 1 0.000844028 -0.000057893 0.000231152 11 35 0.000416773 -0.002064853 0.000022930 12 1 -0.000034193 0.000388722 0.000256695 13 1 -0.000022030 0.000342919 0.000320508 14 6 0.003335802 -0.000441098 0.001839635 15 8 -0.002276993 0.000075369 -0.001412444 16 1 -0.000382241 0.000186353 -0.000647063 17 1 -0.000097979 -0.000075275 -0.000688296 18 1 -0.000144106 0.000003390 0.000393686 19 1 0.000123547 -0.000018458 -0.000046640 20 1 0.000095416 0.000009891 -0.000088613 ------------------------------------------------------------------- Cartesian Forces: Max 0.003335802 RMS 0.000900178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002677544 RMS 0.000658712 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.63D-04 DEPred=-1.04D-03 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 5.0454D-01 4.1029D-01 Trust test= 9.26D-01 RLast= 1.37D-01 DXMaxT set to 4.10D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00689 0.00692 0.01052 0.01177 0.01569 Eigenvalues --- 0.01697 0.01765 0.01906 0.02032 0.02180 Eigenvalues --- 0.02205 0.02493 0.03073 0.04875 0.07716 Eigenvalues --- 0.10135 0.10676 0.12074 0.15111 0.15889 Eigenvalues --- 0.15978 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16126 0.16623 0.21950 0.22491 0.23206 Eigenvalues --- 0.24453 0.24727 0.24983 0.25000 0.27734 Eigenvalues --- 0.31934 0.33048 0.34427 0.34643 0.34724 Eigenvalues --- 0.34737 0.35076 0.35172 0.35380 0.35454 Eigenvalues --- 0.38940 0.39533 0.41499 0.47555 0.50473 Eigenvalues --- 0.51548 0.58218 0.68648 0.95503 RFO step: Lambda=-2.05456207D-04 EMin= 6.89236105D-03 Quartic linear search produced a step of -0.05019. Iteration 1 RMS(Cart)= 0.01563295 RMS(Int)= 0.00011876 Iteration 2 RMS(Cart)= 0.00013808 RMS(Int)= 0.00003986 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73733 -0.00188 -0.00002 -0.00458 -0.00459 2.73274 R2 2.05060 0.00005 0.00000 0.00013 0.00012 2.05072 R3 2.06111 0.00006 0.00000 0.00018 0.00018 2.06129 R4 2.06137 0.00006 -0.00001 0.00018 0.00017 2.06155 R5 2.54114 -0.00134 -0.00050 -0.00074 -0.00125 2.53989 R6 2.60112 -0.00076 0.00035 -0.00247 -0.00211 2.59901 R7 2.67750 -0.00138 0.00019 -0.00370 -0.00351 2.67399 R8 2.70823 0.00049 0.00000 0.00125 0.00126 2.70950 R9 2.04831 0.00067 0.00034 0.00082 0.00116 2.04948 R10 2.55859 -0.00023 0.00051 -0.00186 -0.00135 2.55724 R11 2.84032 0.00071 0.00025 0.00138 0.00163 2.84195 R12 2.78367 -0.00036 -0.00022 -0.00037 -0.00060 2.78308 R13 2.04659 0.00016 0.00035 -0.00058 -0.00024 2.04636 R14 2.79540 -0.00031 -0.00074 0.00124 0.00049 2.79589 R15 3.82800 -0.00196 -0.00298 -0.00426 -0.00724 3.82076 R16 2.05772 0.00000 0.00023 -0.00069 -0.00045 2.05726 R17 2.44922 -0.00123 -0.00005 -0.00155 -0.00160 2.44762 R18 1.85144 -0.00077 0.00032 -0.00238 -0.00206 1.84938 R19 2.27020 -0.00268 0.00083 -0.00498 -0.00415 2.26606 R20 2.08929 0.00064 0.00004 0.00173 0.00176 2.09105 A1 1.84084 -0.00065 -0.00018 -0.00339 -0.00357 1.83727 A2 1.91932 0.00009 -0.00019 0.00112 0.00093 1.92025 A3 1.92003 0.00020 -0.00018 0.00175 0.00157 1.92160 A4 1.91957 0.00022 0.00027 0.00038 0.00064 1.92022 A5 1.92029 0.00020 0.00026 0.00040 0.00066 1.92095 A6 1.94126 -0.00009 0.00001 -0.00037 -0.00036 1.94090 A7 2.08936 -0.00231 -0.00199 -0.00293 -0.00492 2.08443 A8 2.24970 -0.00151 -0.00009 -0.00540 -0.00549 2.24421 A9 1.97077 0.00093 -0.00006 0.00374 0.00368 1.97445 A10 2.06162 0.00058 0.00015 0.00174 0.00188 2.06350 A11 2.13863 0.00018 -0.00045 0.00236 0.00191 2.14054 A12 2.08655 -0.00027 0.00001 -0.00160 -0.00159 2.08497 A13 2.05797 0.00008 0.00043 -0.00076 -0.00033 2.05764 A14 2.11013 -0.00082 0.00026 -0.00362 -0.00337 2.10676 A15 2.08665 0.00015 -0.00017 0.00094 0.00078 2.08743 A16 2.08640 0.00067 -0.00009 0.00268 0.00259 2.08899 A17 2.10544 0.00021 -0.00033 0.00188 0.00152 2.10697 A18 2.10207 0.00021 0.00010 0.00111 0.00122 2.10329 A19 2.07508 -0.00041 0.00018 -0.00275 -0.00256 2.07252 A20 2.02155 0.00032 0.00032 0.00177 0.00204 2.02359 A21 1.82556 -0.00045 -0.00022 -0.00139 -0.00161 1.82395 A22 2.00691 0.00007 0.00053 -0.00033 0.00021 2.00712 A23 1.79504 0.00066 -0.00145 0.00865 0.00720 1.80224 A24 1.95828 -0.00010 0.00006 0.00058 0.00067 1.95895 A25 1.82463 -0.00058 0.00046 -0.00984 -0.00938 1.81524 A26 2.11857 -0.00044 -0.00006 -0.00170 -0.00180 2.11677 A27 2.11140 0.00094 -0.00011 0.00405 0.00394 2.11534 A28 2.05311 -0.00050 0.00018 -0.00225 -0.00206 2.05105 A29 1.93101 -0.00074 -0.00091 -0.00174 -0.00265 1.92836 A30 2.13427 0.00028 -0.00018 0.00176 0.00137 2.13564 A31 2.02426 -0.00054 -0.00006 -0.00271 -0.00298 2.02127 A32 2.12465 0.00026 0.00024 0.00113 0.00116 2.12581 D1 -3.13330 0.00003 0.00000 0.00156 0.00155 -3.13175 D2 -1.06428 -0.00003 0.00011 0.00066 0.00077 -1.06351 D3 1.07966 0.00005 -0.00012 0.00211 0.00199 1.08165 D4 -0.02174 -0.00001 0.00002 -0.00098 -0.00096 -0.02270 D5 -3.11130 -0.00007 0.00018 -0.00292 -0.00274 -3.11404 D6 -3.12072 -0.00003 -0.00013 -0.00122 -0.00134 -3.12206 D7 0.01185 -0.00007 0.00012 -0.00197 -0.00185 0.01000 D8 -0.03347 0.00004 -0.00030 0.00084 0.00055 -0.03291 D9 3.09910 0.00000 -0.00005 0.00009 0.00005 3.09915 D10 -3.05877 -0.00018 0.00045 -0.00996 -0.00950 -3.06827 D11 0.09928 -0.00041 -0.00076 -0.01746 -0.01823 0.08105 D12 0.12873 -0.00017 0.00060 -0.01143 -0.01083 0.11790 D13 -2.99641 -0.00039 -0.00061 -0.01892 -0.01956 -3.01597 D14 -0.01987 -0.00002 0.00029 0.00027 0.00056 -0.01932 D15 3.12284 -0.00003 0.00025 0.00197 0.00222 3.12506 D16 3.13060 0.00002 0.00004 0.00101 0.00106 3.13166 D17 -0.00987 0.00002 0.00001 0.00272 0.00272 -0.00714 D18 -0.02281 0.00007 -0.00052 0.00885 0.00832 -0.01449 D19 -3.12699 0.00000 0.00072 0.00127 0.00197 -3.12502 D20 3.11765 0.00008 -0.00049 0.00714 0.00665 3.12431 D21 0.01347 0.00001 0.00076 -0.00043 0.00031 0.01378 D22 3.12193 -0.00008 -0.00039 -0.01079 -0.01117 3.11076 D23 -0.02506 0.00020 -0.00018 0.02668 0.02650 0.00143 D24 -0.01855 -0.00009 -0.00042 -0.00910 -0.00952 -0.02807 D25 3.11764 0.00020 -0.00021 0.02836 0.02815 -3.13740 D26 0.11016 -0.00014 0.00080 -0.01799 -0.01720 0.09296 D27 -1.85186 -0.00081 0.00254 -0.02843 -0.02590 -1.87776 D28 2.44064 0.00014 0.00186 -0.01551 -0.01367 2.42697 D29 -3.06827 -0.00006 -0.00043 -0.01045 -0.01089 -3.07916 D30 1.25289 -0.00073 0.00131 -0.02089 -0.01958 1.23331 D31 -0.73779 0.00022 0.00063 -0.00797 -0.00736 -0.74515 D32 -0.16491 0.00022 -0.00085 0.01960 0.01875 -0.14616 D33 2.96076 0.00045 0.00033 0.02691 0.02722 2.98799 D34 1.81474 0.00023 -0.00186 0.02415 0.02229 1.83703 D35 -1.34277 0.00047 -0.00069 0.03147 0.03077 -1.31201 D36 -2.51727 -0.00012 -0.00207 0.01762 0.01555 -2.50173 D37 0.60840 0.00011 -0.00090 0.02493 0.02402 0.63242 D38 -0.07357 0.00021 0.00054 0.00679 0.00734 -0.06623 D39 3.08388 -0.00001 -0.00063 -0.00043 -0.00107 3.08281 Item Value Threshold Converged? Maximum Force 0.002678 0.000450 NO RMS Force 0.000659 0.000300 NO Maximum Displacement 0.061731 0.001800 NO RMS Displacement 0.015618 0.001200 NO Predicted change in Energy=-1.066872D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019974 -0.014338 -0.020199 2 8 0 0.012336 -0.004930 1.425513 3 6 0 1.197418 0.000610 2.059571 4 6 0 2.460797 -0.025783 1.516688 5 6 0 3.647929 -0.039349 2.320634 6 6 0 3.568451 -0.003957 3.671067 7 6 0 2.261523 0.067652 4.346179 8 6 0 1.073841 -0.026250 3.468923 9 8 0 -0.083402 -0.142561 4.038897 10 1 0 -0.796768 -0.142375 3.368922 11 35 0 2.162934 1.956890 5.059604 12 1 0 2.167858 -0.554662 5.234507 13 1 0 4.467446 0.001115 4.274743 14 6 0 4.995461 -0.089861 1.654826 15 8 0 6.020134 -0.071912 2.277461 16 1 0 4.985691 -0.112783 0.548570 17 1 0 2.577797 -0.046014 0.438671 18 1 0 -1.072951 -0.007006 -0.282561 19 1 0 0.468361 0.879536 -0.410503 20 1 0 0.454000 -0.920593 -0.399893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.446103 0.000000 3 C 2.409919 1.344054 0.000000 4 C 2.918283 2.450248 1.375335 0.000000 5 C 4.351279 3.744324 2.464701 1.433804 0.000000 6 C 5.148043 4.205767 2.866834 2.422545 1.353233 7 C 4.927190 3.687059 2.522973 2.838038 2.456910 8 C 3.656575 2.302775 1.415014 2.394759 2.818629 9 O 4.061616 2.618757 2.361934 3.584429 4.109247 10 H 3.479359 2.109592 2.389900 3.749146 4.567806 11 Br 5.869857 4.656225 3.709373 4.070868 3.700289 12 H 5.717559 4.411000 3.366051 3.766657 3.308597 13 H 6.211578 5.288304 3.949692 3.410899 2.119384 14 C 5.288288 4.989122 3.820619 2.539234 1.503893 15 O 6.462619 6.068273 4.828180 3.640024 2.372821 16 H 5.038836 5.051230 4.080072 2.705533 2.221533 17 H 2.638177 2.749025 2.129539 1.084536 2.164950 18 H 1.085195 2.023701 3.261934 3.965479 5.391138 19 H 1.090789 2.088347 2.721268 2.916071 4.291049 20 H 1.090924 2.089404 2.729514 2.915682 4.287077 6 7 8 9 10 6 C 0.000000 7 C 1.472741 0.000000 8 C 2.502887 1.479522 0.000000 9 O 3.672947 2.374296 1.295226 0.000000 10 H 4.377852 3.217497 1.876876 0.978651 0.000000 11 Br 2.783601 2.021858 2.765725 3.239685 4.003143 12 H 2.170088 1.088657 2.143217 2.582146 3.526953 13 H 1.082886 2.208082 3.488073 4.559219 5.343505 14 C 2.471632 3.839611 4.321354 5.610831 6.040762 15 O 2.820905 4.292578 5.087974 6.353015 6.904086 16 H 3.430802 4.677124 4.882471 6.154590 6.433669 17 H 3.381058 3.921934 3.383002 4.478050 4.470274 18 H 6.097032 5.705219 4.322350 4.435379 3.664414 19 H 5.200993 5.147874 4.029516 4.598510 4.114475 20 H 5.206990 5.173873 4.018928 4.538391 4.046481 11 12 13 14 15 11 Br 0.000000 12 H 2.517639 0.000000 13 H 3.122793 2.553064 0.000000 14 C 4.879028 4.585357 2.674144 0.000000 15 O 5.170526 4.880286 2.530871 1.199146 0.000000 16 H 5.709723 5.485749 3.763764 1.106537 2.015145 17 H 5.053391 4.840125 4.276499 2.706669 3.902756 18 H 6.547256 6.421900 7.173916 6.370710 7.541205 19 H 5.827035 6.067236 6.222205 5.069511 6.241200 20 H 6.403629 5.900650 6.229728 5.053400 6.234607 16 17 18 19 20 16 H 0.000000 17 H 2.411325 0.000000 18 H 6.116298 3.721512 0.000000 19 H 4.723429 2.455088 1.782685 0.000000 20 H 4.699825 2.445116 1.783252 1.800217 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 3.717974 -1.068355 -0.707588 2 8 0 2.451524 -1.455611 -0.126769 3 6 0 1.510472 -0.520546 0.088998 4 6 0 1.575157 0.832441 -0.149300 5 6 0 0.493461 1.723628 0.153214 6 6 0 -0.663470 1.254080 0.675015 7 6 0 -0.845381 -0.185413 0.927470 8 6 0 0.340429 -1.038583 0.693070 9 8 0 0.271057 -2.276051 1.069195 10 1 0 1.085931 -2.756486 0.818356 11 35 0 -2.141667 -0.790276 -0.501410 12 1 0 -1.349935 -0.428636 1.860980 13 1 0 -1.483942 1.927951 0.888006 14 6 0 0.646022 3.195343 -0.115993 15 8 0 -0.237050 3.980286 0.088950 16 1 0 1.616104 3.508335 -0.546574 17 1 0 2.478075 1.256514 -0.574882 18 1 0 4.288772 -1.987835 -0.787544 19 1 0 3.559179 -0.640059 -1.698127 20 1 0 4.231925 -0.364706 -0.051198 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6874943 0.5974829 0.3532176 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 983.4623236756 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= 1.51D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Initial guess from the checkpoint file: "/scratch/webmo-13362/152151/Gau-4545.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 -0.001083 -0.000217 0.016328 Ang= -1.88 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) = -3109.32404051 A.U. after 12 cycles NFock= 12 Conv=0.60D-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 0.000030530 0.000094440 0.000749679 2 8 -0.000072056 -0.000063093 -0.000265763 3 6 -0.000623192 -0.000551650 0.000962567 4 6 0.000776777 -0.000013259 -0.000053176 5 6 -0.000337576 -0.001205498 -0.000362189 6 6 -0.000434554 -0.000250403 0.000435140 7 6 -0.000354115 0.001898429 -0.000625097 8 6 0.000197566 -0.000063012 -0.000325810 9 8 -0.000019790 0.000379452 0.000029771 10 1 -0.000219575 -0.000215898 -0.000097990 11 35 0.000364671 -0.000884049 0.000008777 12 1 0.000042585 -0.000426021 0.000042601 13 1 0.000146115 0.000137030 0.000279254 14 6 0.000372975 0.003815129 -0.000427068 15 8 0.000350685 -0.001360160 0.000421633 16 1 -0.000293282 -0.001313588 -0.000239224 17 1 0.000007359 0.000057603 -0.000205452 18 1 -0.000007222 -0.000015421 -0.000151976 19 1 0.000042959 -0.000009643 -0.000112178 20 1 0.000029141 -0.000010389 -0.000063500 ------------------------------------------------------------------- Cartesian Forces: Max 0.003815129 RMS 0.000704014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001316051 RMS 0.000363846 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.95D-05 DEPred=-1.07D-04 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 9.13D-02 DXNew= 6.9002D-01 2.7403D-01 Trust test= 8.39D-01 RLast= 9.13D-02 DXMaxT set to 4.10D-01 ITU= 1 1 0 Eigenvalues --- 0.00377 0.00711 0.01052 0.01533 0.01676 Eigenvalues --- 0.01763 0.01902 0.02021 0.02089 0.02203 Eigenvalues --- 0.02489 0.03023 0.03200 0.05192 0.07123 Eigenvalues --- 0.10143 0.10692 0.12059 0.14754 0.15281 Eigenvalues --- 0.15987 0.15999 0.16000 0.16000 0.16050 Eigenvalues --- 0.16096 0.16566 0.21955 0.22536 0.23045 Eigenvalues --- 0.24293 0.24912 0.24989 0.25169 0.27173 Eigenvalues --- 0.31784 0.32927 0.34477 0.34715 0.34728 Eigenvalues --- 0.34746 0.35070 0.35194 0.35381 0.35535 Eigenvalues --- 0.37888 0.39490 0.40960 0.48296 0.50792 Eigenvalues --- 0.52085 0.58075 0.68712 0.96111 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.58764100D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81682 0.18318 Iteration 1 RMS(Cart)= 0.05032717 RMS(Int)= 0.00196740 Iteration 2 RMS(Cart)= 0.00195482 RMS(Int)= 0.00085272 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00085272 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73274 -0.00042 0.00084 -0.01600 -0.01515 2.71758 R2 2.05072 0.00004 -0.00002 0.00052 0.00050 2.05122 R3 2.06129 0.00006 -0.00003 0.00075 0.00072 2.06201 R4 2.06155 0.00004 -0.00003 0.00070 0.00066 2.06221 R5 2.53989 -0.00009 0.00023 -0.00095 -0.00072 2.53918 R6 2.59901 0.00079 0.00039 -0.00796 -0.00749 2.59152 R7 2.67399 -0.00068 0.00064 -0.01416 -0.01356 2.66043 R8 2.70950 -0.00019 -0.00023 0.00389 0.00379 2.71328 R9 2.04948 0.00020 -0.00021 0.00208 0.00186 2.05134 R10 2.55724 0.00045 0.00025 -0.00712 -0.00682 2.55042 R11 2.84195 0.00046 -0.00030 0.00489 0.00459 2.84654 R12 2.78308 -0.00019 0.00011 -0.00105 -0.00103 2.78205 R13 2.04636 0.00028 0.00004 -0.00243 -0.00239 2.04397 R14 2.79589 -0.00018 -0.00009 0.00603 0.00581 2.80170 R15 3.82076 -0.00085 0.00133 -0.00912 -0.00780 3.81296 R16 2.05726 0.00028 0.00008 -0.00239 -0.00231 2.05496 R17 2.44762 0.00017 0.00029 -0.00477 -0.00448 2.44314 R18 1.84938 0.00023 0.00038 -0.00855 -0.00817 1.84121 R19 2.26606 0.00050 0.00076 -0.01879 -0.01803 2.24803 R20 2.09105 0.00027 -0.00032 0.00626 0.00594 2.09699 A1 1.83727 0.00021 0.00065 -0.00947 -0.00881 1.82846 A2 1.92025 0.00009 -0.00017 0.00473 0.00455 1.92480 A3 1.92160 0.00001 -0.00029 0.00638 0.00609 1.92768 A4 1.92022 -0.00009 -0.00012 0.00005 -0.00006 1.92016 A5 1.92095 -0.00009 -0.00012 0.00006 -0.00005 1.92090 A6 1.94090 -0.00012 0.00007 -0.00204 -0.00199 1.93891 A7 2.08443 -0.00042 0.00090 -0.00459 -0.00369 2.08074 A8 2.24421 -0.00014 0.00101 -0.01796 -0.01686 2.22734 A9 1.97445 -0.00004 -0.00067 0.01253 0.01196 1.98641 A10 2.06350 0.00019 -0.00034 0.00596 0.00536 2.06885 A11 2.14054 -0.00004 -0.00035 0.00936 0.00894 2.14948 A12 2.08497 0.00000 0.00029 -0.00547 -0.00514 2.07982 A13 2.05764 0.00004 0.00006 -0.00390 -0.00380 2.05384 A14 2.10676 -0.00030 0.00062 -0.01369 -0.01318 2.09359 A15 2.08743 0.00000 -0.00014 0.00359 0.00349 2.09092 A16 2.08899 0.00029 -0.00047 0.01007 0.00964 2.09863 A17 2.10697 0.00002 -0.00028 0.00712 0.00644 2.11341 A18 2.10329 0.00015 -0.00022 0.00411 0.00396 2.10725 A19 2.07252 -0.00018 0.00047 -0.01055 -0.01001 2.06251 A20 2.02359 0.00029 -0.00037 0.00561 0.00464 2.02822 A21 1.82395 -0.00036 0.00030 -0.00399 -0.00386 1.82009 A22 2.00712 -0.00022 -0.00004 -0.00524 -0.00516 2.00196 A23 1.80224 0.00063 -0.00132 0.03811 0.03672 1.83896 A24 1.95895 -0.00022 -0.00012 -0.00018 0.00004 1.95898 A25 1.81524 -0.00007 0.00172 -0.03448 -0.03288 1.78236 A26 2.11677 -0.00016 0.00033 -0.00628 -0.00646 2.11030 A27 2.11534 -0.00003 -0.00072 0.01374 0.01323 2.12857 A28 2.05105 0.00019 0.00038 -0.00735 -0.00677 2.04428 A29 1.92836 0.00018 0.00048 -0.00185 -0.00137 1.92700 A30 2.13564 0.00004 -0.00025 0.00731 0.00246 2.13809 A31 2.02127 -0.00025 0.00055 -0.00843 -0.01249 2.00879 A32 2.12581 0.00029 -0.00021 0.00602 0.00115 2.12696 D1 -3.13175 -0.00001 -0.00028 0.00521 0.00492 -3.12683 D2 -1.06351 0.00005 -0.00014 0.00235 0.00219 -1.06132 D3 1.08165 -0.00003 -0.00036 0.00724 0.00689 1.08854 D4 -0.02270 0.00002 0.00018 -0.00264 -0.00247 -0.02516 D5 -3.11404 -0.00017 0.00050 -0.01581 -0.01531 -3.12935 D6 -3.12206 -0.00003 0.00025 -0.00609 -0.00567 -3.12773 D7 0.01000 -0.00002 0.00034 -0.00730 -0.00686 0.00314 D8 -0.03291 0.00016 -0.00010 0.00777 0.00782 -0.02509 D9 3.09915 0.00017 -0.00001 0.00656 0.00663 3.10578 D10 -3.06827 -0.00001 0.00174 -0.03678 -0.03480 -3.10306 D11 0.08105 0.00004 0.00334 -0.05397 -0.05057 0.03048 D12 0.11790 -0.00016 0.00198 -0.04768 -0.04565 0.07225 D13 -3.01597 -0.00012 0.00358 -0.06487 -0.06142 -3.07739 D14 -0.01932 0.00002 -0.00010 0.00187 0.00185 -0.01746 D15 3.12506 0.00004 -0.00041 0.01008 0.00962 3.13468 D16 3.13166 0.00001 -0.00019 0.00307 0.00304 3.13470 D17 -0.00714 0.00002 -0.00050 0.01128 0.01080 0.00366 D18 -0.01449 -0.00021 -0.00152 0.02731 0.02571 0.01122 D19 -3.12502 -0.00013 -0.00036 0.00163 0.00103 -3.12398 D20 3.12431 -0.00022 -0.00122 0.01908 0.01790 -3.14097 D21 0.01378 -0.00015 -0.00006 -0.00660 -0.00677 0.00701 D22 3.11076 0.00130 0.00205 0.11593 0.11769 -3.05473 D23 0.00143 -0.00123 -0.00485 -0.05410 -0.05863 -0.05720 D24 -0.02807 0.00132 0.00174 0.12409 0.12552 0.09744 D25 -3.13740 -0.00121 -0.00516 -0.04593 -0.05081 3.09498 D26 0.09296 0.00022 0.00315 -0.06242 -0.05943 0.03352 D27 -1.87776 -0.00046 0.00474 -0.10887 -0.10407 -1.98183 D28 2.42697 -0.00005 0.00250 -0.06233 -0.06001 2.36696 D29 -3.07916 0.00015 0.00199 -0.03694 -0.03514 -3.11430 D30 1.23331 -0.00053 0.00359 -0.08339 -0.07978 1.15353 D31 -0.74515 -0.00012 0.00135 -0.03685 -0.03571 -0.78086 D32 -0.14616 -0.00003 -0.00343 0.07363 0.07005 -0.07611 D33 2.98799 -0.00007 -0.00499 0.09030 0.08517 3.07316 D34 1.83703 0.00007 -0.00408 0.09563 0.09158 1.92862 D35 -1.31201 0.00003 -0.00564 0.11230 0.10670 -1.20530 D36 -2.50173 0.00024 -0.00285 0.07592 0.07302 -2.42871 D37 0.63242 0.00019 -0.00440 0.09259 0.08814 0.72055 D38 -0.06623 0.00016 -0.00134 0.02387 0.02261 -0.04362 D39 3.08281 0.00021 0.00020 0.00730 0.00741 3.09022 Item Value Threshold Converged? Maximum Force 0.001316 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.270556 0.001800 NO RMS Displacement 0.050461 0.001200 NO Predicted change in Energy=-3.151376D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008359 -0.040382 -0.026049 2 8 0 0.013057 -0.027826 1.411972 3 6 0 1.187809 -0.006546 2.063866 4 6 0 2.446933 -0.021860 1.520699 5 6 0 3.644187 -0.012909 2.313192 6 6 0 3.560842 0.032067 3.659487 7 6 0 2.255573 0.058404 4.339889 8 6 0 1.060047 -0.011833 3.465888 9 8 0 -0.093079 -0.068623 4.047740 10 1 0 -0.808141 -0.064742 3.385938 11 35 0 2.180676 1.880783 5.202776 12 1 0 2.177210 -0.604222 5.198554 13 1 0 4.454609 0.055685 4.268199 14 6 0 4.989864 -0.040032 1.636855 15 8 0 6.009263 -0.121060 2.244654 16 1 0 4.959073 -0.123493 0.530745 17 1 0 2.557048 -0.051903 0.441193 18 1 0 -1.042162 -0.041219 -0.299220 19 1 0 0.494384 0.856344 -0.413745 20 1 0 0.493330 -0.943203 -0.401015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438084 0.000000 3 C 2.399998 1.343675 0.000000 4 C 2.887804 2.436311 1.371371 0.000000 5 C 4.323430 3.741327 2.469007 1.435808 0.000000 6 C 5.119429 4.200201 2.859857 2.412077 1.349622 7 C 4.911327 3.689039 2.514879 2.826817 2.457811 8 C 3.646983 2.305431 1.407840 2.388998 2.829574 9 O 4.075149 2.638219 2.362262 3.583265 4.120549 10 H 3.508407 2.138286 2.394802 3.751861 4.580033 11 Br 5.979167 4.765664 3.794805 4.153148 3.752017 12 H 5.684919 4.399317 3.341017 3.733432 3.290439 13 H 6.182146 5.281325 3.941438 3.403753 2.117437 14 C 5.251727 4.981900 3.826105 2.545647 1.506324 15 O 6.416654 6.054465 4.826201 3.636503 2.368539 16 H 4.982619 5.024817 4.072661 2.702070 2.217717 17 H 2.591189 2.723028 2.123662 1.085523 2.165126 18 H 1.085458 2.010434 3.249331 3.935259 5.365386 19 H 1.091167 2.084869 2.713665 2.885440 4.255943 20 H 1.091275 2.086984 2.726769 2.891093 4.261487 6 7 8 9 10 6 C 0.000000 7 C 1.472198 0.000000 8 C 2.508661 1.482597 0.000000 9 O 3.675869 2.370158 1.292856 0.000000 10 H 4.378609 3.211157 1.870647 0.974326 0.000000 11 Br 2.775671 2.017733 2.802603 3.210023 4.002373 12 H 2.165185 1.087437 2.145020 2.601048 3.533969 13 H 1.081623 2.200207 3.488741 4.554725 5.337549 14 C 2.477568 3.846093 4.334699 5.625788 6.056134 15 O 2.831955 4.302605 5.098832 6.363368 6.912504 16 H 3.430492 4.674567 4.881591 6.156013 6.435552 17 H 3.372250 3.911890 3.375114 4.475559 4.471709 18 H 6.071604 5.692654 4.312329 4.449446 3.692656 19 H 5.164670 5.131816 4.015627 4.594075 4.120990 20 H 5.181550 5.156053 4.017655 4.571672 4.099577 11 12 13 14 15 11 Br 0.000000 12 H 2.485010 0.000000 13 H 3.061893 2.547074 0.000000 14 C 4.929184 4.573296 2.686937 0.000000 15 O 5.236023 4.862469 2.557914 1.189606 0.000000 16 H 5.793486 5.455117 3.775599 1.109681 2.010072 17 H 5.152630 4.804354 4.272972 2.710782 3.895516 18 H 6.659785 6.395846 7.147391 6.335118 7.496684 19 H 5.953013 6.038465 6.184258 5.021732 6.199702 20 H 6.498038 5.857093 6.204117 5.018710 6.172601 16 17 18 19 20 16 H 0.000000 17 H 2.404759 0.000000 18 H 6.058913 3.674594 0.000000 19 H 4.667504 2.410480 1.783174 0.000000 20 H 4.634972 2.400555 1.783724 1.799593 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 3.644338 -1.390900 -0.655148 2 8 0 2.346017 -1.681286 -0.109141 3 6 0 1.478361 -0.674903 0.090430 4 6 0 1.678804 0.661649 -0.142186 5 6 0 0.684101 1.662641 0.122627 6 6 0 -0.523284 1.301629 0.605714 7 6 0 -0.840415 -0.109067 0.882719 8 6 0 0.249894 -1.084625 0.642707 9 8 0 0.016735 -2.317665 0.953718 10 1 0 0.776818 -2.878112 0.713957 11 35 0 -2.274923 -0.569632 -0.459412 12 1 0 -1.348036 -0.283532 1.828448 13 1 0 -1.287504 2.043426 0.794431 14 6 0 0.988452 3.111876 -0.153235 15 8 0 0.234609 3.988132 0.127938 16 1 0 2.020831 3.317391 -0.504446 17 1 0 2.634602 0.992496 -0.536328 18 1 0 4.135037 -2.356195 -0.730229 19 1 0 3.546729 -0.943484 -1.645571 20 1 0 4.203416 -0.738108 0.017293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7006929 0.5794147 0.3447992 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 980.9327507242 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= 1.36D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Initial guess from the checkpoint file: "/scratch/webmo-13362/152151/Gau-4545.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998666 -0.001830 -0.001679 0.051576 Ang= -5.92 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) = -3109.32270711 A.U. after 13 cycles NFock= 13 Conv=0.92D-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 -0.002148444 0.000291618 -0.002362954 2 8 -0.000507891 0.000369923 0.004387522 3 6 -0.003705167 -0.001567673 -0.001468957 4 6 0.008336031 -0.000674748 -0.002141009 5 6 -0.003787346 0.005806347 -0.003603829 6 6 0.000391225 -0.003135481 0.004313736 7 6 -0.000355843 0.005144218 -0.000661251 8 6 0.005280109 0.002594925 0.004795663 9 8 -0.000999422 -0.001400769 0.001354299 10 1 -0.003537014 -0.000523602 -0.002086087 11 35 -0.000454420 0.000409386 -0.001151607 12 1 -0.000128934 -0.002974582 -0.000290499 13 1 0.001214881 -0.000172621 0.000462925 14 6 -0.013829859 -0.014882981 -0.009205575 15 8 0.013643669 0.004800363 0.008501513 16 1 0.000290804 0.005530412 0.000246805 17 1 0.000077983 0.000510680 0.000393395 18 1 0.000340266 -0.000076308 -0.001424896 19 1 -0.000048421 0.000027711 -0.000145597 20 1 -0.000072208 -0.000076817 0.000086403 ------------------------------------------------------------------- Cartesian Forces: Max 0.014882981 RMS 0.004365979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015705890 RMS 0.002482115 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 1.33D-03 DEPred=-3.15D-04 R=-4.23D+00 Trust test=-4.23D+00 RLast= 3.53D-01 DXMaxT set to 2.05D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.84042. Iteration 1 RMS(Cart)= 0.04241331 RMS(Int)= 0.00125574 Iteration 2 RMS(Cart)= 0.00137859 RMS(Int)= 0.00011497 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00011497 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71758 0.00384 0.01274 0.00000 0.01274 2.73032 R2 2.05122 0.00003 -0.00042 0.00000 -0.00042 2.05080 R3 2.06201 0.00006 -0.00060 0.00000 -0.00060 2.06141 R4 2.06221 -0.00001 -0.00056 0.00000 -0.00056 2.06165 R5 2.53918 0.00186 0.00060 0.00000 0.00060 2.53978 R6 2.59152 0.00600 0.00630 0.00000 0.00628 2.59780 R7 2.66043 0.00248 0.01139 0.00000 0.01140 2.67183 R8 2.71328 -0.00206 -0.00318 0.00000 -0.00320 2.71008 R9 2.05134 -0.00040 -0.00157 0.00000 -0.00157 2.04977 R10 2.55042 0.00410 0.00573 0.00000 0.00573 2.55615 R11 2.84654 0.00038 -0.00386 0.00000 -0.00386 2.84268 R12 2.78205 0.00022 0.00086 0.00000 0.00087 2.78292 R13 2.04397 0.00126 0.00201 0.00000 0.00201 2.04598 R14 2.80170 -0.00125 -0.00488 0.00000 -0.00487 2.79684 R15 3.81296 -0.00011 0.00655 0.00000 0.00655 3.81951 R16 2.05496 0.00160 0.00194 0.00000 0.00194 2.05690 R17 2.44314 0.00380 0.00376 0.00000 0.00376 2.44691 R18 1.84121 0.00401 0.00687 0.00000 0.00687 1.84808 R19 2.24803 0.01571 0.01515 0.00000 0.01515 2.26318 R20 2.09699 -0.00067 -0.00499 0.00000 -0.00499 2.09200 A1 1.82846 0.00233 0.00741 0.00000 0.00741 1.83587 A2 1.92480 -0.00011 -0.00382 0.00000 -0.00382 1.92098 A3 1.92768 -0.00056 -0.00511 0.00000 -0.00511 1.92257 A4 1.92016 -0.00069 0.00005 0.00000 0.00005 1.92021 A5 1.92090 -0.00071 0.00004 0.00000 0.00004 1.92094 A6 1.93891 -0.00015 0.00167 0.00000 0.00167 1.94058 A7 2.08074 0.00238 0.00310 0.00000 0.00310 2.08385 A8 2.22734 0.00367 0.01417 0.00000 0.01416 2.24150 A9 1.98641 -0.00292 -0.01005 0.00000 -0.01007 1.97634 A10 2.06885 -0.00074 -0.00450 0.00000 -0.00447 2.06439 A11 2.14948 -0.00140 -0.00751 0.00000 -0.00750 2.14197 A12 2.07982 0.00082 0.00432 0.00000 0.00432 2.08414 A13 2.05384 0.00058 0.00320 0.00000 0.00319 2.05703 A14 2.09359 0.00156 0.01107 0.00000 0.01109 2.10468 A15 2.09092 -0.00066 -0.00293 0.00000 -0.00294 2.08798 A16 2.09863 -0.00089 -0.00810 0.00000 -0.00811 2.09052 A17 2.11341 -0.00093 -0.00542 0.00000 -0.00536 2.10805 A18 2.10725 0.00015 -0.00333 0.00000 -0.00334 2.10391 A19 2.06251 0.00078 0.00841 0.00000 0.00841 2.07092 A20 2.02822 0.00073 -0.00390 0.00000 -0.00381 2.02441 A21 1.82009 0.00066 0.00325 0.00000 0.00327 1.82336 A22 2.00196 -0.00086 0.00433 0.00000 0.00432 2.00628 A23 1.83896 -0.00095 -0.03086 0.00000 -0.03085 1.80811 A24 1.95898 -0.00091 -0.00003 0.00000 -0.00008 1.95891 A25 1.78236 0.00163 0.02763 0.00000 0.02765 1.81001 A26 2.11030 0.00076 0.00543 0.00000 0.00550 2.11581 A27 2.12857 -0.00291 -0.01112 0.00000 -0.01114 2.11743 A28 2.04428 0.00215 0.00569 0.00000 0.00566 2.04994 A29 1.92700 0.00165 0.00115 0.00000 0.00115 1.92815 A30 2.13809 -0.00006 -0.00207 0.00000 -0.00144 2.13665 A31 2.00879 0.00111 0.01049 0.00000 0.01112 2.01991 A32 2.12696 0.00035 -0.00097 0.00000 -0.00034 2.12662 D1 -3.12683 -0.00009 -0.00414 0.00000 -0.00414 -3.13096 D2 -1.06132 0.00035 -0.00184 0.00000 -0.00184 -1.06316 D3 1.08854 -0.00030 -0.00579 0.00000 -0.00580 1.08274 D4 -0.02516 0.00005 0.00207 0.00000 0.00207 -0.02309 D5 -3.12935 -0.00028 0.01286 0.00000 0.01286 -3.11649 D6 -3.12773 0.00011 0.00477 0.00000 0.00474 -3.12299 D7 0.00314 0.00010 0.00577 0.00000 0.00575 0.00889 D8 -0.02509 0.00042 -0.00657 0.00000 -0.00660 -0.03169 D9 3.10578 0.00040 -0.00557 0.00000 -0.00558 3.10019 D10 -3.10306 0.00040 0.02925 0.00000 0.02921 -3.07385 D11 0.03048 0.00112 0.04250 0.00000 0.04249 0.07297 D12 0.07225 -0.00001 0.03836 0.00000 0.03836 0.11061 D13 -3.07739 0.00071 0.05162 0.00000 0.05164 -3.02575 D14 -0.01746 -0.00008 -0.00156 0.00000 -0.00157 -0.01903 D15 3.13468 -0.00035 -0.00808 0.00000 -0.00808 3.12660 D16 3.13470 -0.00007 -0.00255 0.00000 -0.00258 3.13213 D17 0.00366 -0.00034 -0.00908 0.00000 -0.00908 -0.00542 D18 0.01122 -0.00056 -0.02161 0.00000 -0.02160 -0.01038 D19 -3.12398 -0.00015 -0.00087 0.00000 -0.00084 -3.12482 D20 -3.14097 -0.00030 -0.01504 0.00000 -0.01505 3.12716 D21 0.00701 0.00012 0.00569 0.00000 0.00571 0.01272 D22 -3.05473 -0.00542 -0.09891 0.00000 -0.09892 3.12954 D23 -0.05720 0.00534 0.04927 0.00000 0.04927 -0.00792 D24 0.09744 -0.00570 -0.10549 0.00000 -0.10549 -0.00804 D25 3.09498 0.00506 0.04270 0.00000 0.04270 3.13768 D26 0.03352 0.00093 0.04995 0.00000 0.04997 0.08350 D27 -1.98183 0.00128 0.08747 0.00000 0.08746 -1.89437 D28 2.36696 -0.00067 0.05043 0.00000 0.05046 2.41742 D29 -3.11430 0.00052 0.02953 0.00000 0.02956 -3.08474 D30 1.15353 0.00087 0.06705 0.00000 0.06704 1.22057 D31 -0.78086 -0.00107 0.03001 0.00000 0.03004 -0.75082 D32 -0.07611 -0.00065 -0.05887 0.00000 -0.05885 -0.13496 D33 3.07316 -0.00131 -0.07158 0.00000 -0.07156 3.00160 D34 1.92862 -0.00008 -0.07697 0.00000 -0.07697 1.85164 D35 -1.20530 -0.00075 -0.08968 0.00000 -0.08968 -1.29499 D36 -2.42871 0.00091 -0.06137 0.00000 -0.06136 -2.49007 D37 0.72055 0.00024 -0.07407 0.00000 -0.07407 0.64649 D38 -0.04362 0.00009 -0.01900 0.00000 -0.01902 -0.06263 D39 3.09022 0.00078 -0.00623 0.00000 -0.00622 3.08400 Item Value Threshold Converged? Maximum Force 0.015706 0.000450 NO RMS Force 0.002482 0.000300 NO Maximum Displacement 0.226462 0.001800 NO RMS Displacement 0.042410 0.001200 NO Predicted change in Energy=-4.420565D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015509 -0.018504 -0.021196 2 8 0 0.012378 -0.008597 1.423324 3 6 0 1.195843 -0.000575 2.060241 4 6 0 2.458537 -0.025192 1.517299 5 6 0 3.647324 -0.035181 2.319402 6 6 0 3.567292 0.001753 3.669181 7 6 0 2.260556 0.066114 4.345219 8 6 0 1.071599 -0.024004 3.468449 9 8 0 -0.085164 -0.130802 4.040396 10 1 0 -0.798781 -0.130047 3.371698 11 35 0 2.165585 1.945476 5.082937 12 1 0 2.169304 -0.562752 5.228934 13 1 0 4.465504 0.009811 4.273628 14 6 0 4.994579 -0.081932 1.651885 15 8 0 6.018973 -0.079936 2.272301 16 1 0 4.981881 -0.114406 0.545396 17 1 0 2.574406 -0.046953 0.439031 18 1 0 -1.068106 -0.012451 -0.285283 19 1 0 0.472475 0.875825 -0.411067 20 1 0 0.460205 -0.924219 -0.400159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444823 0.000000 3 C 2.408335 1.343994 0.000000 4 C 2.913403 2.448020 1.374696 0.000000 5 C 4.346840 3.743861 2.465384 1.434114 0.000000 6 C 5.143516 4.204925 2.865739 2.420880 1.352654 7 C 4.924755 3.687460 2.521742 2.836312 2.457096 8 C 3.655059 2.303199 1.413872 2.393864 2.820424 9 O 4.063741 2.621739 2.361980 3.584353 4.111256 10 H 3.483918 2.113974 2.390650 3.749655 4.569921 11 Br 5.887832 4.674128 3.723467 4.084499 3.708865 12 H 5.712572 4.409318 3.362184 3.761497 3.305790 13 H 6.206914 5.287239 3.948400 3.409764 2.119066 14 C 5.282443 4.987981 3.821488 2.540245 1.504281 15 O 6.455918 6.066715 4.828441 3.640017 2.372539 16 H 5.030321 5.047565 4.079435 2.705516 2.221355 17 H 2.630642 2.744866 2.128593 1.084694 2.164968 18 H 1.085237 2.021584 3.259922 3.960641 5.387038 19 H 1.090849 2.087794 2.720056 2.911163 4.285448 20 H 1.090980 2.089021 2.729076 2.911740 4.283005 6 7 8 9 10 6 C 0.000000 7 C 1.472660 0.000000 8 C 2.503885 1.480022 0.000000 9 O 3.673664 2.373625 1.294848 0.000000 10 H 4.378180 3.216484 1.875881 0.977961 0.000000 11 Br 2.782364 2.021200 2.771683 3.234763 4.002950 12 H 2.169301 1.088463 2.143481 2.584923 3.527902 13 H 1.082684 2.206828 3.488272 4.558810 5.342821 14 C 2.472577 3.840683 4.323544 5.613481 6.043434 15 O 2.822886 4.294650 5.090226 6.355252 6.906009 16 H 3.431121 4.677270 4.882900 6.155505 6.434616 17 H 3.379654 3.920407 3.381764 4.477742 4.470551 18 H 6.093021 5.703308 4.320762 4.437531 3.668770 19 H 5.195221 5.145398 4.027318 4.597802 4.115480 20 H 5.202974 5.171135 4.018746 4.543729 4.054955 11 12 13 14 15 11 Br 0.000000 12 H 2.512476 0.000000 13 H 3.113102 2.552053 0.000000 14 C 4.887301 4.583519 2.676167 0.000000 15 O 5.181753 4.877985 2.535079 1.197623 0.000000 16 H 5.723978 5.481526 3.765871 1.107039 2.014684 17 H 5.069790 4.834597 4.275933 2.707301 3.902180 18 H 6.565670 6.417963 7.169728 6.365030 7.534751 19 H 5.847637 6.062866 6.216158 5.061867 6.235189 20 H 6.419332 5.893926 6.225682 5.047859 6.225332 16 17 18 19 20 16 H 0.000000 17 H 2.410767 0.000000 18 H 6.107599 3.713989 0.000000 19 H 4.714883 2.447918 1.782763 0.000000 20 H 4.689927 2.437966 1.783326 1.800119 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 3.703114 -1.137095 -0.699485 2 8 0 2.429371 -1.503240 -0.124133 3 6 0 1.504060 -0.552136 0.089222 4 6 0 1.596806 0.798730 -0.148155 5 6 0 0.532386 1.712917 0.148417 6 6 0 -0.635417 1.265725 0.664097 7 6 0 -0.845726 -0.169116 0.920478 8 6 0 0.321641 -1.047938 0.685126 9 8 0 0.220278 -2.285882 1.050981 10 1 0 1.024683 -2.783169 0.801891 11 35 0 -2.168182 -0.746536 -0.494776 12 1 0 -1.352385 -0.398957 1.856011 13 1 0 -1.444141 1.954504 0.873271 14 6 0 0.716088 3.181268 -0.121882 15 8 0 -0.143334 3.986575 0.095317 16 1 0 1.698455 3.473770 -0.540132 17 1 0 2.510721 1.204144 -0.568820 18 1 0 4.257077 -2.066922 -0.778771 19 1 0 3.555847 -0.704508 -1.690006 20 1 0 4.227898 -0.443846 -0.040512 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6894878 0.5944963 0.3517920 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 983.0153524271 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= 1.49D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/152151/Gau-4545.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.000288 -0.000295 0.010554 Ang= -1.21 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999156 0.001546 0.001379 -0.041033 Ang= 4.71 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) = -3109.32409188 A.U. after 10 cycles NFock= 10 Conv=0.44D-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 -0.000312061 0.000129101 0.000266535 2 8 -0.000140622 0.000002663 0.000453453 3 6 -0.001145554 -0.000694536 0.000626193 4 6 0.001995216 -0.000126912 -0.000371500 5 6 -0.000847537 -0.000086389 -0.000937450 6 6 -0.000295599 -0.000679968 0.001062230 7 6 -0.000432860 0.002424038 -0.000638414 8 6 0.001033010 0.000363517 0.000458692 9 8 -0.000178738 0.000071059 0.000229593 10 1 -0.000736394 -0.000267228 -0.000416109 11 35 0.000287317 -0.000708290 -0.000218969 12 1 0.000011690 -0.000829134 0.000008230 13 1 0.000319256 0.000085112 0.000311734 14 6 -0.001668055 0.000692503 -0.001779705 15 8 0.002240143 -0.000219973 0.001636963 16 1 -0.000248554 -0.000231263 -0.000081657 17 1 0.000027084 0.000123470 -0.000102746 18 1 0.000047702 -0.000025089 -0.000354091 19 1 0.000027797 -0.000004446 -0.000116174 20 1 0.000016761 -0.000018236 -0.000036808 ------------------------------------------------------------------- Cartesian Forces: Max 0.002424038 RMS 0.000761214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002761928 RMS 0.000445865 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00672 0.00853 0.01052 0.01571 0.01722 Eigenvalues --- 0.01764 0.01902 0.02023 0.02197 0.02237 Eigenvalues --- 0.02490 0.03049 0.05084 0.07108 0.07502 Eigenvalues --- 0.10132 0.10697 0.12067 0.14560 0.15195 Eigenvalues --- 0.15989 0.15999 0.16000 0.16000 0.16037 Eigenvalues --- 0.16117 0.16670 0.22017 0.22604 0.23259 Eigenvalues --- 0.24386 0.24943 0.24992 0.25152 0.27810 Eigenvalues --- 0.31734 0.32970 0.34421 0.34715 0.34721 Eigenvalues --- 0.34734 0.35091 0.35224 0.35340 0.35382 Eigenvalues --- 0.38387 0.39595 0.40988 0.48548 0.50987 Eigenvalues --- 0.52386 0.58350 0.69255 0.99412 RFO step: Lambda=-6.28902443D-05 EMin= 6.71931398D-03 Quartic linear search produced a step of 0.01633. Iteration 1 RMS(Cart)= 0.00414960 RMS(Int)= 0.00001939 Iteration 2 RMS(Cart)= 0.00002136 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73032 0.00024 -0.00004 -0.00035 -0.00039 2.72993 R2 2.05080 0.00004 0.00000 0.00013 0.00014 2.05094 R3 2.06141 0.00006 0.00000 0.00019 0.00019 2.06160 R4 2.06165 0.00003 0.00000 0.00011 0.00011 2.06177 R5 2.53978 0.00022 0.00000 0.00011 0.00011 2.53989 R6 2.59780 0.00163 -0.00002 0.00272 0.00270 2.60050 R7 2.67183 -0.00022 -0.00004 -0.00120 -0.00123 2.67060 R8 2.71008 -0.00051 0.00001 -0.00083 -0.00082 2.70926 R9 2.04977 0.00010 0.00000 0.00051 0.00051 2.05029 R10 2.55615 0.00101 -0.00002 0.00152 0.00150 2.55765 R11 2.84268 0.00038 0.00001 0.00148 0.00149 2.84417 R12 2.78292 -0.00013 0.00000 -0.00051 -0.00051 2.78241 R13 2.04598 0.00044 -0.00001 0.00111 0.00110 2.04708 R14 2.79684 -0.00037 0.00002 -0.00094 -0.00092 2.79592 R15 3.81951 -0.00076 -0.00002 -0.00636 -0.00638 3.81313 R16 2.05690 0.00049 -0.00001 0.00123 0.00122 2.05812 R17 2.44691 0.00075 -0.00001 0.00069 0.00068 2.44759 R18 1.84808 0.00082 -0.00002 0.00108 0.00106 1.84914 R19 2.26318 0.00276 -0.00005 0.00175 0.00171 2.26489 R20 2.09200 0.00009 0.00002 0.00063 0.00065 2.09265 A1 1.83587 0.00055 -0.00002 0.00265 0.00262 1.83849 A2 1.92098 0.00005 0.00001 0.00044 0.00045 1.92143 A3 1.92257 -0.00008 0.00002 -0.00026 -0.00024 1.92233 A4 1.92021 -0.00018 0.00000 -0.00066 -0.00066 1.91954 A5 1.92094 -0.00018 0.00000 -0.00082 -0.00082 1.92012 A6 1.94058 -0.00012 -0.00001 -0.00115 -0.00116 1.93942 A7 2.08385 0.00000 -0.00001 -0.00097 -0.00098 2.08287 A8 2.24150 0.00045 -0.00004 0.00059 0.00053 2.24204 A9 1.97634 -0.00048 0.00003 -0.00102 -0.00100 1.97535 A10 2.06439 0.00003 0.00001 0.00079 0.00079 2.06517 A11 2.14197 -0.00025 0.00002 -0.00028 -0.00027 2.14171 A12 2.08414 0.00014 -0.00001 0.00009 0.00008 2.08422 A13 2.05703 0.00011 -0.00001 0.00021 0.00020 2.05724 A14 2.10468 0.00000 -0.00003 -0.00046 -0.00050 2.10418 A15 2.08798 -0.00008 0.00001 -0.00028 -0.00027 2.08771 A16 2.09052 0.00009 0.00003 0.00074 0.00077 2.09129 A17 2.10805 -0.00014 0.00002 -0.00028 -0.00027 2.10778 A18 2.10391 0.00016 0.00001 0.00096 0.00097 2.10488 A19 2.07092 -0.00002 -0.00003 -0.00080 -0.00083 2.07009 A20 2.02441 0.00036 0.00001 0.00137 0.00137 2.02578 A21 1.82336 -0.00028 -0.00001 0.00047 0.00045 1.82381 A22 2.00628 -0.00032 -0.00001 -0.00397 -0.00399 2.00229 A23 1.80811 0.00044 0.00010 0.00613 0.00622 1.81433 A24 1.95891 -0.00033 0.00000 -0.00366 -0.00367 1.95524 A25 1.81001 0.00022 -0.00009 0.00154 0.00146 1.81147 A26 2.11581 -0.00001 -0.00002 -0.00045 -0.00048 2.11533 A27 2.11743 -0.00049 0.00003 -0.00103 -0.00100 2.11642 A28 2.04994 0.00051 -0.00002 0.00145 0.00142 2.05136 A29 1.92815 0.00041 0.00000 0.00186 0.00186 1.93000 A30 2.13665 -0.00017 0.00002 -0.00049 -0.00048 2.13618 A31 2.01991 -0.00017 -0.00002 -0.00158 -0.00161 2.01829 A32 2.12662 0.00034 0.00001 0.00209 0.00209 2.12871 D1 -3.13096 -0.00003 0.00001 -0.00017 -0.00016 -3.13112 D2 -1.06316 0.00009 0.00001 0.00076 0.00077 -1.06239 D3 1.08274 -0.00008 0.00002 -0.00057 -0.00055 1.08219 D4 -0.02309 0.00002 -0.00001 0.00086 0.00085 -0.02224 D5 -3.11649 -0.00020 -0.00004 -0.00819 -0.00822 -3.12471 D6 -3.12299 -0.00001 -0.00002 -0.00256 -0.00258 -3.12557 D7 0.00889 0.00000 -0.00002 -0.00070 -0.00072 0.00817 D8 -0.03169 0.00020 0.00002 0.00683 0.00685 -0.02483 D9 3.10019 0.00021 0.00002 0.00869 0.00871 3.10891 D10 -3.07385 0.00006 -0.00009 -0.00209 -0.00218 -3.07603 D11 0.07297 0.00020 -0.00013 0.00559 0.00546 0.07843 D12 0.11061 -0.00015 -0.00012 -0.01013 -0.01025 0.10036 D13 -3.02575 0.00000 -0.00016 -0.00245 -0.00261 -3.02836 D14 -0.01903 0.00001 0.00000 0.00129 0.00130 -0.01773 D15 3.12660 -0.00002 0.00003 0.00130 0.00133 3.12794 D16 3.13213 0.00000 0.00001 -0.00054 -0.00053 3.13160 D17 -0.00542 -0.00003 0.00003 -0.00053 -0.00050 -0.00592 D18 -0.01038 -0.00027 0.00007 -0.00606 -0.00599 -0.01637 D19 -3.12482 -0.00014 0.00000 -0.00092 -0.00091 -3.12573 D20 3.12716 -0.00024 0.00005 -0.00607 -0.00602 3.12114 D21 0.01272 -0.00011 -0.00002 -0.00093 -0.00094 0.01178 D22 3.12954 0.00023 0.00031 0.00467 0.00498 3.13451 D23 -0.00792 -0.00019 -0.00015 -0.00044 -0.00059 -0.00851 D24 -0.00804 0.00020 0.00033 0.00468 0.00501 -0.00303 D25 3.13768 -0.00022 -0.00013 -0.00042 -0.00056 3.13712 D26 0.08350 0.00032 -0.00015 0.00277 0.00261 0.08611 D27 -1.89437 -0.00020 -0.00027 -0.00566 -0.00593 -1.90031 D28 2.41742 -0.00014 -0.00016 -0.00591 -0.00606 2.41136 D29 -3.08474 0.00020 -0.00009 -0.00225 -0.00234 -3.08708 D30 1.22057 -0.00033 -0.00021 -0.01068 -0.01089 1.20968 D31 -0.75082 -0.00026 -0.00009 -0.01092 -0.01101 -0.76183 D32 -0.13496 -0.00012 0.00018 0.00547 0.00565 -0.12931 D33 3.00160 -0.00026 0.00022 -0.00193 -0.00172 2.99988 D34 1.85164 -0.00001 0.00024 0.01062 0.01087 1.86251 D35 -1.29499 -0.00015 0.00028 0.00321 0.00350 -1.29149 D36 -2.49007 0.00034 0.00019 0.01413 0.01432 -2.47575 D37 0.64649 0.00020 0.00023 0.00673 0.00695 0.65344 D38 -0.06263 0.00015 0.00006 0.00373 0.00379 -0.05884 D39 3.08400 0.00029 0.00002 0.01114 0.01116 3.09516 Item Value Threshold Converged? Maximum Force 0.002762 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.017993 0.001800 NO RMS Displacement 0.004145 0.001200 NO Predicted change in Energy=-3.151431D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015942 -0.020061 -0.020114 2 8 0 0.011379 -0.011569 1.424218 3 6 0 1.195270 -0.004188 2.060474 4 6 0 2.459253 -0.027391 1.516851 5 6 0 3.647563 -0.035163 2.318911 6 6 0 3.566503 0.001062 3.669445 7 6 0 2.259519 0.069876 4.343976 8 6 0 1.070368 -0.018314 3.468093 9 8 0 -0.087433 -0.123082 4.039134 10 1 0 -0.801457 -0.131466 3.370099 11 35 0 2.175107 1.942036 5.091976 12 1 0 2.166919 -0.565553 5.223642 13 1 0 4.464182 0.009998 4.275714 14 6 0 4.995555 -0.078723 1.650888 15 8 0 6.020395 -0.079805 2.272310 16 1 0 4.981015 -0.111287 0.544080 17 1 0 2.575171 -0.047940 0.438291 18 1 0 -1.067810 -0.013926 -0.287380 19 1 0 0.472844 0.874196 -0.409426 20 1 0 0.460484 -0.925271 -0.399562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444616 0.000000 3 C 2.407516 1.344051 0.000000 4 C 2.913572 2.449677 1.376124 0.000000 5 C 4.346554 3.744712 2.466068 1.433681 0.000000 6 C 5.142685 4.204772 2.865583 2.420842 1.353450 7 C 4.922509 3.685886 2.520415 2.835840 2.457353 8 C 3.653446 2.301940 1.413220 2.395085 2.821850 9 O 4.061184 2.619156 2.361049 3.585620 4.113038 10 H 3.481809 2.112233 2.391283 3.752011 4.572531 11 Br 5.897794 4.685161 3.733346 4.091564 3.710435 12 H 5.706086 4.403279 3.356317 3.757044 3.303192 13 H 6.206976 5.287622 3.948832 3.410640 2.120845 14 C 5.283066 4.989779 3.823020 2.540360 1.505070 15 O 6.457255 6.068953 4.830365 3.640769 2.373710 16 H 5.029535 5.047957 4.079558 2.704183 2.221242 17 H 2.631497 2.747072 2.130146 1.084966 2.164930 18 H 1.085309 2.023419 3.260988 3.961768 5.387759 19 H 1.090950 2.088009 2.719166 2.910193 4.283643 20 H 1.091040 2.088713 2.727651 2.910997 4.282506 6 7 8 9 10 6 C 0.000000 7 C 1.472390 0.000000 8 C 2.504318 1.479536 0.000000 9 O 3.674687 2.374520 1.295209 0.000000 10 H 4.380210 3.218470 1.877800 0.978523 0.000000 11 Br 2.779740 2.017823 2.774961 3.239178 4.015494 12 H 2.166891 1.089108 2.140992 2.584752 3.526373 13 H 1.083268 2.206532 3.488699 4.559701 5.344820 14 C 2.474496 3.841965 4.325850 5.616266 6.046802 15 O 2.824909 4.296323 5.092784 6.358388 6.909810 16 H 3.432401 4.677453 4.883816 6.156679 6.436130 17 H 3.380163 3.920191 3.383048 4.478970 4.472593 18 H 6.093730 5.703298 4.321505 4.437542 3.669048 19 H 5.193292 5.141398 4.023526 4.593273 4.113394 20 H 5.202141 5.169913 4.019115 4.543758 4.053760 11 12 13 14 15 11 Br 0.000000 12 H 2.511057 0.000000 13 H 3.104661 2.550930 0.000000 14 C 4.886663 4.582876 2.679542 0.000000 15 O 5.179247 4.878072 2.538404 1.198526 0.000000 16 H 5.724736 5.479397 3.769207 1.107382 2.016948 17 H 5.077090 4.830546 4.277562 2.707323 3.903103 18 H 6.578736 6.413979 7.171146 6.365962 7.536511 19 H 5.856910 6.055924 6.215155 5.060421 6.235154 20 H 6.427936 5.887422 6.225956 5.048550 6.226261 16 17 18 19 20 16 H 0.000000 17 H 2.409002 0.000000 18 H 6.106479 3.714709 0.000000 19 H 4.712108 2.447190 1.782490 0.000000 20 H 4.689161 2.437951 1.782923 1.799536 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 3.712476 -1.117842 -0.698157 2 8 0 2.441383 -1.491987 -0.122612 3 6 0 1.511296 -0.545637 0.091476 4 6 0 1.596211 0.807154 -0.146144 5 6 0 0.525854 1.714256 0.148717 6 6 0 -0.639755 1.258912 0.664317 7 6 0 -0.842388 -0.177846 0.914517 8 6 0 0.328603 -1.050572 0.677539 9 8 0 0.234380 -2.290471 1.039946 10 1 0 1.045556 -2.781858 0.799033 11 35 0 -2.170400 -0.753040 -0.491594 12 1 0 -1.341824 -0.410602 1.853956 13 1 0 -1.454209 1.941774 0.873679 14 6 0 0.700433 3.184228 -0.123199 15 8 0 -0.163492 3.985088 0.097528 16 1 0 1.682248 3.481025 -0.540626 17 1 0 2.507835 1.218064 -0.567150 18 1 0 4.274225 -2.042897 -0.779433 19 1 0 3.562588 -0.684506 -1.688069 20 1 0 4.233003 -0.421559 -0.038907 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6902179 0.5932136 0.3510939 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 982.7191817665 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= 1.47D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Initial guess from the checkpoint file: "/scratch/webmo-13362/152151/Gau-4545.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000537 -0.000324 -0.002295 Ang= -0.27 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) = -3109.32413415 A.U. after 11 cycles NFock= 11 Conv=0.89D-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 -0.000135383 0.000012129 -0.000096747 2 8 -0.000105157 -0.000174576 0.000067477 3 6 -0.000426156 0.000103442 0.000143353 4 6 0.000940662 0.000056305 -0.000144435 5 6 -0.000369030 -0.000071905 -0.000443708 6 6 0.000188282 -0.000251658 0.000262776 7 6 -0.000513352 0.001416595 0.000173748 8 6 0.000702943 -0.000536790 0.000118072 9 8 -0.000186178 0.000239631 0.000294971 10 1 -0.000126422 -0.000031941 -0.000190309 11 35 0.000127595 -0.000214193 -0.000061534 12 1 -0.000013285 -0.000559941 -0.000098643 13 1 0.000028391 0.000048013 0.000000392 14 6 -0.001011934 -0.000038801 -0.000758272 15 8 0.000868757 0.000011648 0.000591834 16 1 0.000041658 0.000002751 0.000173552 17 1 -0.000024816 0.000018182 0.000088098 18 1 0.000031227 -0.000014388 -0.000082039 19 1 -0.000003092 0.000012368 -0.000014434 20 1 -0.000014708 -0.000026869 -0.000024151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416595 RMS 0.000369216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001048217 RMS 0.000178489 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 DE= -4.23D-05 DEPred=-3.15D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-02 DXNew= 3.4501D-01 1.1700D-01 Trust test= 1.34D+00 RLast= 3.90D-02 DXMaxT set to 2.05D-01 ITU= 1 0 -1 1 1 0 Eigenvalues --- 0.00565 0.00715 0.01052 0.01571 0.01737 Eigenvalues --- 0.01769 0.01898 0.02005 0.02193 0.02432 Eigenvalues --- 0.02504 0.03088 0.04273 0.07198 0.07927 Eigenvalues --- 0.10141 0.10683 0.12058 0.14110 0.15378 Eigenvalues --- 0.15973 0.15988 0.16000 0.16000 0.16027 Eigenvalues --- 0.16306 0.16967 0.21956 0.22627 0.23224 Eigenvalues --- 0.24499 0.24955 0.24986 0.25714 0.27937 Eigenvalues --- 0.32034 0.33193 0.34336 0.34574 0.34721 Eigenvalues --- 0.34734 0.35086 0.35245 0.35379 0.35631 Eigenvalues --- 0.38704 0.39897 0.41588 0.47608 0.50728 Eigenvalues --- 0.51458 0.58517 0.68889 0.96199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-6.40213920D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41718 -0.41718 Iteration 1 RMS(Cart)= 0.00772370 RMS(Int)= 0.00004262 Iteration 2 RMS(Cart)= 0.00004264 RMS(Int)= 0.00000816 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72993 0.00022 -0.00016 -0.00025 -0.00041 2.72952 R2 2.05094 -0.00001 0.00006 -0.00001 0.00005 2.05098 R3 2.06160 0.00002 0.00008 0.00013 0.00020 2.06180 R4 2.06177 0.00002 0.00005 0.00011 0.00016 2.06193 R5 2.53989 0.00028 0.00005 0.00060 0.00064 2.54053 R6 2.60050 0.00055 0.00113 0.00100 0.00212 2.60262 R7 2.67060 0.00017 -0.00051 -0.00030 -0.00081 2.66979 R8 2.70926 -0.00039 -0.00034 -0.00114 -0.00149 2.70777 R9 2.05029 -0.00009 0.00021 -0.00023 -0.00002 2.05027 R10 2.55765 0.00032 0.00063 0.00037 0.00100 2.55865 R11 2.84417 -0.00009 0.00062 -0.00013 0.00049 2.84466 R12 2.78241 0.00016 -0.00021 0.00063 0.00043 2.78284 R13 2.04708 0.00002 0.00046 -0.00009 0.00037 2.04745 R14 2.79592 -0.00021 -0.00038 -0.00046 -0.00083 2.79508 R15 3.81313 -0.00024 -0.00266 -0.00301 -0.00567 3.80747 R16 2.05812 0.00025 0.00051 0.00088 0.00139 2.05951 R17 2.44759 0.00031 0.00028 0.00030 0.00059 2.44818 R18 1.84914 0.00022 0.00044 0.00004 0.00048 1.84962 R19 2.26489 0.00105 0.00071 0.00027 0.00098 2.26587 R20 2.09265 -0.00017 0.00027 -0.00037 -0.00009 2.09255 A1 1.83849 0.00012 0.00109 0.00036 0.00145 1.83994 A2 1.92143 -0.00002 0.00019 0.00010 0.00029 1.92172 A3 1.92233 0.00002 -0.00010 0.00060 0.00050 1.92283 A4 1.91954 -0.00005 -0.00028 -0.00037 -0.00065 1.91890 A5 1.92012 -0.00006 -0.00034 -0.00048 -0.00082 1.91930 A6 1.93942 -0.00001 -0.00048 -0.00018 -0.00067 1.93876 A7 2.08287 0.00021 -0.00041 0.00083 0.00042 2.08329 A8 2.24204 0.00013 0.00022 -0.00054 -0.00032 2.24172 A9 1.97535 -0.00003 -0.00042 0.00062 0.00021 1.97555 A10 2.06517 -0.00010 0.00033 -0.00012 0.00020 2.06537 A11 2.14171 -0.00010 -0.00011 0.00001 -0.00011 2.14159 A12 2.08422 0.00003 0.00003 -0.00024 -0.00021 2.08401 A13 2.05724 0.00006 0.00008 0.00022 0.00031 2.05754 A14 2.10418 0.00013 -0.00021 -0.00008 -0.00029 2.10389 A15 2.08771 -0.00003 -0.00011 0.00004 -0.00007 2.08763 A16 2.09129 -0.00010 0.00032 0.00004 0.00036 2.09165 A17 2.10778 -0.00003 -0.00011 0.00040 0.00030 2.10808 A18 2.10488 0.00000 0.00040 0.00011 0.00051 2.10539 A19 2.07009 0.00003 -0.00035 -0.00051 -0.00086 2.06923 A20 2.02578 -0.00008 0.00057 -0.00062 -0.00008 2.02571 A21 1.82381 -0.00007 0.00019 0.00110 0.00127 1.82508 A22 2.00229 -0.00007 -0.00166 -0.00339 -0.00509 1.99720 A23 1.81433 0.00028 0.00259 0.00663 0.00922 1.82355 A24 1.95524 -0.00012 -0.00153 -0.00366 -0.00522 1.95001 A25 1.81147 0.00014 0.00061 0.00214 0.00277 1.81424 A26 2.11533 0.00016 -0.00020 0.00073 0.00053 2.11586 A27 2.11642 -0.00017 -0.00042 -0.00008 -0.00051 2.11591 A28 2.05136 0.00001 0.00059 -0.00057 0.00001 2.05138 A29 1.93000 -0.00009 0.00078 -0.00114 -0.00036 1.92964 A30 2.13618 -0.00011 -0.00020 -0.00032 -0.00052 2.13566 A31 2.01829 0.00009 -0.00067 0.00015 -0.00053 2.01777 A32 2.12871 0.00001 0.00087 0.00017 0.00104 2.12976 D1 -3.13112 0.00000 -0.00007 0.00025 0.00018 -3.13094 D2 -1.06239 0.00000 0.00032 0.00007 0.00039 -1.06201 D3 1.08219 -0.00001 -0.00023 0.00031 0.00008 1.08227 D4 -0.02224 -0.00005 0.00035 -0.00334 -0.00299 -0.02523 D5 -3.12471 -0.00003 -0.00343 -0.00232 -0.00575 -3.13047 D6 -3.12557 0.00012 -0.00108 0.00500 0.00393 -3.12164 D7 0.00817 0.00005 -0.00030 0.00221 0.00191 0.01008 D8 -0.02483 0.00009 0.00286 0.00396 0.00681 -0.01802 D9 3.10891 0.00002 0.00363 0.00116 0.00480 3.11370 D10 -3.07603 -0.00001 -0.00091 -0.00549 -0.00640 -3.08244 D11 0.07843 -0.00009 0.00228 -0.01237 -0.01009 0.06834 D12 0.10036 0.00001 -0.00428 -0.00458 -0.00885 0.09151 D13 -3.02836 -0.00008 -0.00109 -0.01145 -0.01254 -3.04091 D14 -0.01773 -0.00004 0.00054 -0.00176 -0.00121 -0.01894 D15 3.12794 -0.00007 0.00056 -0.00140 -0.00084 3.12710 D16 3.13160 0.00003 -0.00022 0.00100 0.00078 3.13238 D17 -0.00592 0.00000 -0.00021 0.00136 0.00115 -0.00477 D18 -0.01637 -0.00009 -0.00250 0.00017 -0.00233 -0.01870 D19 -3.12573 -0.00007 -0.00038 -0.00014 -0.00051 -3.12624 D20 3.12114 -0.00006 -0.00251 -0.00019 -0.00270 3.11844 D21 0.01178 -0.00004 -0.00039 -0.00049 -0.00088 0.01089 D22 3.13451 0.00000 0.00208 0.00170 0.00377 3.13829 D23 -0.00851 0.00002 -0.00025 0.00123 0.00098 -0.00753 D24 -0.00303 -0.00003 0.00209 0.00205 0.00414 0.00111 D25 3.13712 0.00000 -0.00023 0.00158 0.00135 3.13848 D26 0.08611 0.00016 0.00109 -0.00087 0.00022 0.08632 D27 -1.90031 -0.00010 -0.00248 -0.00937 -0.01184 -1.91215 D28 2.41136 -0.00019 -0.00253 -0.01100 -0.01351 2.39785 D29 -3.08708 0.00014 -0.00098 -0.00056 -0.00154 -3.08863 D30 1.20968 -0.00012 -0.00454 -0.00906 -0.01360 1.19609 D31 -0.76183 -0.00021 -0.00459 -0.01069 -0.01527 -0.77710 D32 -0.12931 -0.00013 0.00236 0.00310 0.00546 -0.12385 D33 2.99988 -0.00005 -0.00072 0.00973 0.00902 3.00889 D34 1.86251 -0.00007 0.00453 0.00843 0.01298 1.87549 D35 -1.29149 0.00001 0.00146 0.01506 0.01654 -1.27495 D36 -2.47575 0.00019 0.00597 0.01289 0.01885 -2.45690 D37 0.65344 0.00027 0.00290 0.01952 0.02241 0.67584 D38 -0.05884 0.00008 0.00158 0.00583 0.00741 -0.05143 D39 3.09516 0.00000 0.00466 -0.00080 0.00385 3.09902 Item Value Threshold Converged? Maximum Force 0.001048 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.038390 0.001800 NO RMS Displacement 0.007721 0.001200 NO Predicted change in Energy=-1.511245D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016543 -0.025519 -0.020561 2 8 0 0.010921 -0.017777 1.423557 3 6 0 1.194883 -0.005683 2.060324 4 6 0 2.459958 -0.026363 1.516297 5 6 0 3.647486 -0.033815 2.318109 6 6 0 3.565756 0.001605 3.669155 7 6 0 2.258541 0.072128 4.343553 8 6 0 1.069857 -0.013714 3.467548 9 8 0 -0.089377 -0.106675 4.038430 10 1 0 -0.802647 -0.118125 3.368265 11 35 0 2.184573 1.933065 5.112291 12 1 0 2.165280 -0.575918 5.214816 13 1 0 4.463001 0.010329 4.276421 14 6 0 4.995811 -0.075635 1.650059 15 8 0 6.020643 -0.080186 2.272480 16 1 0 4.980837 -0.106242 0.543251 17 1 0 2.575725 -0.046960 0.437730 18 1 0 -1.068098 -0.023567 -0.289222 19 1 0 0.468679 0.870868 -0.409735 20 1 0 0.463594 -0.928389 -0.401149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444399 0.000000 3 C 2.407910 1.344390 0.000000 4 C 2.914617 2.450807 1.377247 0.000000 5 C 4.346787 3.745008 2.466274 1.432892 0.000000 6 C 5.142724 4.204752 2.865210 2.420407 1.353980 7 C 4.922502 3.685953 2.520031 2.836132 2.458214 8 C 3.653397 2.302013 1.412790 2.395814 2.822372 9 O 4.060455 2.618306 2.360599 3.587021 4.114482 10 H 3.480040 2.110416 2.390288 3.752706 4.573141 11 Br 5.918372 4.705030 3.748697 4.104433 3.717013 12 H 5.698462 4.396184 3.349277 3.750719 3.298746 13 H 6.207387 5.287781 3.948662 3.410544 2.121791 14 C 5.283671 4.990368 3.823645 2.539856 1.505330 15 O 6.458223 6.069704 4.830995 3.640492 2.374048 16 H 5.029733 5.048051 4.079837 2.703336 2.221078 17 H 2.632555 2.747894 2.131018 1.084957 2.164410 18 H 1.085334 2.024334 3.262173 3.963217 5.388415 19 H 1.091058 2.088107 2.719725 2.912012 4.285370 20 H 1.091124 2.088941 2.728556 2.911309 4.281565 6 7 8 9 10 6 C 0.000000 7 C 1.472615 0.000000 8 C 2.504075 1.479095 0.000000 9 O 3.675335 2.374403 1.295520 0.000000 10 H 4.380389 3.218424 1.878039 0.978777 0.000000 11 Br 2.778641 2.014824 2.781675 3.237988 4.021503 12 H 2.164240 1.089844 2.137515 2.586030 3.525324 13 H 1.083465 2.206347 3.488305 4.560096 5.344931 14 C 2.475434 3.843096 4.326686 5.618222 6.047822 15 O 2.825572 4.297202 5.093415 6.360159 6.910822 16 H 3.432981 4.678140 4.884243 6.158193 6.436577 17 H 3.380034 3.920490 3.383569 4.480109 4.472862 18 H 6.094422 5.704234 4.322531 4.437722 3.668326 19 H 5.194694 5.141530 4.022092 4.588375 4.107026 20 H 5.201507 5.170596 4.021318 4.548719 4.058124 11 12 13 14 15 11 Br 0.000000 12 H 2.511151 0.000000 13 H 3.096260 2.550253 0.000000 14 C 4.891317 4.579267 2.681241 0.000000 15 O 5.180071 4.875132 2.539729 1.199045 0.000000 16 H 5.731840 5.474621 3.770716 1.107332 2.017946 17 H 5.091662 4.823776 4.277925 2.706914 3.903187 18 H 6.601864 6.407360 7.172119 6.366672 7.537623 19 H 5.879228 6.050390 6.217330 5.062958 6.238836 20 H 6.445751 5.878693 6.225440 5.047340 6.224832 16 17 18 19 20 16 H 0.000000 17 H 2.408156 0.000000 18 H 6.106510 3.715703 0.000000 19 H 4.714074 2.449540 1.782195 0.000000 20 H 4.687569 2.437567 1.782501 1.799284 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 3.718941 -1.126952 -0.690709 2 8 0 2.446093 -1.498382 -0.117834 3 6 0 1.515690 -0.550783 0.091431 4 6 0 1.603582 0.802879 -0.146650 5 6 0 0.535208 1.711539 0.146770 6 6 0 -0.632591 1.257763 0.660186 7 6 0 -0.839818 -0.179265 0.906363 8 6 0 0.328575 -1.054483 0.668509 9 8 0 0.226632 -2.297749 1.018183 10 1 0 1.038992 -2.789348 0.780680 11 35 0 -2.183401 -0.743268 -0.485111 12 1 0 -1.329612 -0.408455 1.852584 13 1 0 -1.446438 1.941727 0.869330 14 6 0 0.713331 3.181498 -0.124360 15 8 0 -0.148633 3.984466 0.099174 16 1 0 1.696194 3.475689 -0.541032 17 1 0 2.517214 1.211939 -0.565073 18 1 0 4.281225 -2.051987 -0.768784 19 1 0 3.572482 -0.695633 -1.682133 20 1 0 4.238745 -0.429400 -0.032091 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6920401 0.5904437 0.3497146 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 982.1685027357 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= 1.45D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Initial guess from the checkpoint file: "/scratch/webmo-13362/152151/Gau-4545.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000470 -0.000374 0.001791 Ang= -0.22 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) = -3109.32415217 A.U. after 11 cycles NFock= 11 Conv=0.93D-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 0.000040427 0.000027997 -0.000387293 2 8 0.000043658 -0.000024437 0.000183960 3 6 -0.000012309 -0.000085191 -0.000261671 4 6 -0.000012275 -0.000128087 0.000044131 5 6 0.000022228 0.000107047 -0.000002454 6 6 0.000358753 -0.000005995 -0.000111929 7 6 -0.000173778 0.000411442 0.000491727 8 6 0.000160458 0.000142353 -0.000138966 9 8 -0.000177798 -0.000049977 0.000087960 10 1 0.000048181 0.000007114 -0.000019386 11 35 -0.000017096 -0.000075839 -0.000056153 12 1 0.000035516 -0.000172913 -0.000076649 13 1 -0.000047716 -0.000027056 -0.000142425 14 6 -0.000520183 -0.000394273 -0.000054730 15 8 0.000140592 0.000127281 -0.000000947 16 1 0.000175927 0.000116536 0.000179867 17 1 -0.000035672 0.000065446 0.000069292 18 1 -0.000000617 -0.000011000 0.000088113 19 1 -0.000010977 -0.000011373 0.000047836 20 1 -0.000017319 -0.000019077 0.000059716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520183 RMS 0.000164519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251090 RMS 0.000089145 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 4 3 5 6 7 DE= -1.80D-05 DEPred=-1.51D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.46D-02 DXNew= 3.4501D-01 1.6395D-01 Trust test= 1.19D+00 RLast= 5.46D-02 DXMaxT set to 2.05D-01 ITU= 1 1 0 -1 1 1 0 Eigenvalues --- 0.00474 0.00702 0.01052 0.01570 0.01746 Eigenvalues --- 0.01839 0.01925 0.01992 0.02187 0.02448 Eigenvalues --- 0.02575 0.03082 0.03919 0.07184 0.07626 Eigenvalues --- 0.10153 0.10673 0.11967 0.14073 0.15595 Eigenvalues --- 0.15965 0.15992 0.16000 0.16019 0.16101 Eigenvalues --- 0.16347 0.17347 0.21923 0.22670 0.23064 Eigenvalues --- 0.24407 0.24963 0.24996 0.25992 0.27803 Eigenvalues --- 0.32081 0.33034 0.34389 0.34710 0.34730 Eigenvalues --- 0.34873 0.35066 0.35254 0.35381 0.36146 Eigenvalues --- 0.38543 0.39468 0.41303 0.48560 0.51009 Eigenvalues --- 0.52552 0.58379 0.68641 0.95965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.65438531D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09453 -0.05380 -0.04073 Iteration 1 RMS(Cart)= 0.00205108 RMS(Int)= 0.00000481 Iteration 2 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72952 0.00019 -0.00005 0.00033 0.00027 2.72979 R2 2.05098 -0.00002 0.00001 -0.00005 -0.00004 2.05095 R3 2.06180 -0.00003 0.00003 -0.00006 -0.00003 2.06177 R4 2.06193 -0.00002 0.00002 -0.00005 -0.00003 2.06190 R5 2.54053 -0.00004 0.00006 -0.00010 -0.00003 2.54050 R6 2.60262 -0.00015 0.00031 -0.00024 0.00007 2.60269 R7 2.66979 0.00014 -0.00013 0.00014 0.00002 2.66980 R8 2.70777 -0.00005 -0.00017 -0.00027 -0.00044 2.70733 R9 2.05027 -0.00007 0.00002 -0.00016 -0.00014 2.05013 R10 2.55865 -0.00011 0.00016 -0.00017 -0.00002 2.55863 R11 2.84466 -0.00023 0.00011 -0.00064 -0.00053 2.84413 R12 2.78284 0.00025 0.00002 0.00077 0.00079 2.78363 R13 2.04745 -0.00012 0.00008 -0.00030 -0.00022 2.04723 R14 2.79508 0.00017 -0.00012 0.00050 0.00039 2.79547 R15 3.80747 -0.00010 -0.00080 -0.00153 -0.00233 3.80514 R16 2.05951 0.00004 0.00018 0.00023 0.00041 2.05992 R17 2.44818 0.00015 0.00008 0.00023 0.00032 2.44849 R18 1.84962 -0.00002 0.00009 -0.00005 0.00004 1.84966 R19 2.26587 0.00012 0.00016 0.00010 0.00026 2.26613 R20 2.09255 -0.00018 0.00002 -0.00051 -0.00049 2.09206 A1 1.83994 -0.00013 0.00024 -0.00084 -0.00059 1.83934 A2 1.92172 -0.00003 0.00005 -0.00010 -0.00006 1.92166 A3 1.92283 -0.00004 0.00004 -0.00022 -0.00018 1.92265 A4 1.91890 0.00006 -0.00009 0.00033 0.00024 1.91914 A5 1.91930 0.00005 -0.00011 0.00025 0.00013 1.91943 A6 1.93876 0.00007 -0.00011 0.00051 0.00040 1.93916 A7 2.08329 0.00008 0.00000 0.00012 0.00012 2.08341 A8 2.24172 0.00004 -0.00001 0.00001 0.00000 2.24172 A9 1.97555 0.00002 -0.00002 0.00017 0.00015 1.97570 A10 2.06537 -0.00006 0.00005 -0.00014 -0.00009 2.06528 A11 2.14159 0.00002 -0.00002 -0.00003 -0.00005 2.14154 A12 2.08401 -0.00004 -0.00002 -0.00022 -0.00023 2.08378 A13 2.05754 0.00002 0.00004 0.00026 0.00029 2.05783 A14 2.10389 0.00015 -0.00005 0.00041 0.00036 2.10425 A15 2.08763 0.00004 -0.00002 0.00020 0.00018 2.08782 A16 2.09165 -0.00018 0.00007 -0.00061 -0.00054 2.09111 A17 2.10808 -0.00003 0.00002 0.00006 0.00008 2.10816 A18 2.10539 -0.00008 0.00009 -0.00052 -0.00043 2.10496 A19 2.06923 0.00011 -0.00012 0.00051 0.00040 2.06962 A20 2.02571 -0.00018 0.00005 -0.00068 -0.00064 2.02507 A21 1.82508 0.00009 0.00014 0.00084 0.00097 1.82605 A22 1.99720 -0.00001 -0.00064 -0.00128 -0.00194 1.99526 A23 1.82355 0.00003 0.00112 0.00131 0.00243 1.82598 A24 1.95001 0.00006 -0.00064 -0.00077 -0.00143 1.94859 A25 1.81424 0.00005 0.00032 0.00133 0.00166 1.81590 A26 2.11586 0.00011 0.00003 0.00058 0.00061 2.11648 A27 2.11591 -0.00009 -0.00009 -0.00042 -0.00051 2.11540 A28 2.05138 -0.00002 0.00006 -0.00018 -0.00012 2.05126 A29 1.92964 -0.00009 0.00004 -0.00060 -0.00056 1.92909 A30 2.13566 -0.00001 -0.00007 -0.00004 -0.00011 2.13555 A31 2.01777 0.00018 -0.00012 0.00100 0.00088 2.01865 A32 2.12976 -0.00017 0.00018 -0.00095 -0.00077 2.12899 D1 -3.13094 0.00000 0.00001 0.00027 0.00028 -3.13067 D2 -1.06201 -0.00002 0.00007 0.00013 0.00020 -1.06181 D3 1.08227 0.00003 -0.00002 0.00056 0.00055 1.08281 D4 -0.02523 -0.00002 -0.00025 -0.00069 -0.00093 -0.02616 D5 -3.13047 -0.00002 -0.00088 -0.00187 -0.00275 -3.13322 D6 -3.12164 0.00001 0.00027 -0.00064 -0.00038 -3.12202 D7 0.01008 0.00003 0.00015 0.00115 0.00130 0.01138 D8 -0.01802 0.00001 0.00092 0.00061 0.00153 -0.01649 D9 3.11370 0.00003 0.00081 0.00240 0.00321 3.11691 D10 -3.08244 0.00002 -0.00069 -0.00067 -0.00136 -3.08380 D11 0.06834 0.00006 -0.00073 0.00172 0.00099 0.06932 D12 0.09151 0.00001 -0.00125 -0.00173 -0.00298 0.08853 D13 -3.04091 0.00005 -0.00129 0.00066 -0.00063 -3.04154 D14 -0.01894 -0.00001 -0.00006 0.00010 0.00004 -0.01890 D15 3.12710 -0.00003 -0.00003 -0.00046 -0.00049 3.12661 D16 3.13238 -0.00003 0.00005 -0.00166 -0.00161 3.13077 D17 -0.00477 -0.00005 0.00009 -0.00223 -0.00214 -0.00691 D18 -0.01870 -0.00001 -0.00046 0.00035 -0.00011 -0.01881 D19 -3.12624 -0.00004 -0.00009 -0.00151 -0.00160 -3.12784 D20 3.11844 0.00001 -0.00050 0.00092 0.00042 3.11886 D21 0.01089 -0.00002 -0.00012 -0.00094 -0.00106 0.00983 D22 3.13829 -0.00012 0.00056 -0.00132 -0.00077 3.13752 D23 -0.00753 0.00013 0.00007 0.00181 0.00188 -0.00565 D24 0.00111 -0.00014 0.00060 -0.00189 -0.00130 -0.00019 D25 3.13848 0.00011 0.00011 0.00125 0.00135 3.13983 D26 0.08632 0.00001 0.00013 -0.00146 -0.00133 0.08499 D27 -1.91215 0.00001 -0.00136 -0.00326 -0.00462 -1.91677 D28 2.39785 -0.00010 -0.00152 -0.00475 -0.00627 2.39158 D29 -3.08863 0.00004 -0.00024 0.00035 0.00010 -3.08852 D30 1.19609 0.00004 -0.00173 -0.00146 -0.00319 1.19290 D31 -0.77710 -0.00008 -0.00189 -0.00295 -0.00484 -0.78193 D32 -0.12385 -0.00002 0.00075 0.00215 0.00290 -0.12095 D33 3.00889 -0.00005 0.00078 -0.00015 0.00063 3.00953 D34 1.87549 0.00002 0.00167 0.00369 0.00536 1.88085 D35 -1.27495 -0.00002 0.00171 0.00139 0.00310 -1.27185 D36 -2.45690 0.00012 0.00237 0.00559 0.00796 -2.44894 D37 0.67584 0.00008 0.00240 0.00329 0.00569 0.68154 D38 -0.05143 -0.00001 0.00086 -0.00035 0.00051 -0.05092 D39 3.09902 0.00002 0.00082 0.00195 0.00276 3.10178 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012454 0.001800 NO RMS Displacement 0.002051 0.001200 NO Predicted change in Energy=-2.798252D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016762 -0.026427 -0.021022 2 8 0 0.010838 -0.019026 1.423238 3 6 0 1.194761 -0.006392 2.060032 4 6 0 2.459891 -0.027198 1.516049 5 6 0 3.647163 -0.033560 2.317832 6 6 0 3.565799 0.003018 3.668861 7 6 0 2.258440 0.073890 4.343853 8 6 0 1.069862 -0.011270 3.467291 9 8 0 -0.089737 -0.103287 4.037963 10 1 0 -0.802338 -0.116845 3.367097 11 35 0 2.186413 1.930958 5.118881 12 1 0 2.165439 -0.578806 5.211939 13 1 0 4.463365 0.011053 4.275454 14 6 0 4.995409 -0.076224 1.650314 15 8 0 6.020143 -0.079142 2.273169 16 1 0 4.981737 -0.106436 0.543739 17 1 0 2.575453 -0.047162 0.437522 18 1 0 -1.068482 -0.024735 -0.288955 19 1 0 0.468079 0.870250 -0.409957 20 1 0 0.463408 -0.929232 -0.401680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444542 0.000000 3 C 2.408106 1.344373 0.000000 4 C 2.914858 2.450824 1.377282 0.000000 5 C 4.346795 3.744778 2.466064 1.432659 0.000000 6 C 5.143039 4.204885 2.865352 2.420444 1.353971 7 C 4.923285 3.686508 2.520654 2.836773 2.458629 8 C 3.653670 2.302117 1.412799 2.395784 2.822096 9 O 4.060369 2.618015 2.360410 3.586983 4.114381 10 H 3.479174 2.109363 2.389356 3.751873 4.572302 11 Br 5.924858 4.710981 3.754099 4.109692 3.720080 12 H 5.696578 4.394305 3.347296 3.748410 3.296764 13 H 6.207467 5.287819 3.948692 3.410233 2.121428 14 C 5.283720 4.990068 3.823306 2.539544 1.505048 15 O 6.458352 6.069410 4.830635 3.640237 2.373838 16 H 5.030939 5.048861 4.080483 2.703955 2.221217 17 H 2.632540 2.747667 2.130847 1.084883 2.164327 18 H 1.085314 2.023998 3.261954 3.963263 5.388202 19 H 1.091041 2.088177 2.719819 2.912426 4.285357 20 H 1.091110 2.088928 2.728834 2.911579 4.281853 6 7 8 9 10 6 C 0.000000 7 C 1.473033 0.000000 8 C 2.504104 1.479301 0.000000 9 O 3.675661 2.374635 1.295687 0.000000 10 H 4.380188 3.218508 1.877849 0.978798 0.000000 11 Br 2.778888 2.013594 2.783287 3.238425 4.024286 12 H 2.163473 1.090061 2.136863 2.586534 3.524848 13 H 1.083348 2.206881 3.488479 4.560725 5.345007 14 C 2.474793 3.843005 4.326146 5.617857 6.046723 15 O 2.824626 4.296692 5.092722 6.359695 6.909728 16 H 3.432674 4.678647 4.884565 6.158690 6.436379 17 H 3.380067 3.921042 3.383428 4.479906 4.471771 18 H 6.094394 5.704476 4.322277 4.436929 3.666883 19 H 5.194682 5.141818 4.021476 4.587257 4.105417 20 H 5.202233 5.171892 4.022359 4.549570 4.057803 11 12 13 14 15 11 Br 0.000000 12 H 2.511577 0.000000 13 H 3.095467 2.550568 0.000000 14 C 4.893894 4.576734 2.679934 0.000000 15 O 5.180355 4.872861 2.537881 1.199182 0.000000 16 H 5.735568 5.472363 3.769378 1.107072 2.017414 17 H 5.097002 4.821391 4.277536 2.707008 3.903397 18 H 6.607856 6.405082 7.171920 6.366646 7.537641 19 H 5.886071 6.048678 6.217202 5.063324 6.239065 20 H 6.451823 5.876429 6.225702 5.047507 6.225333 16 17 18 19 20 16 H 0.000000 17 H 2.409356 0.000000 18 H 6.107798 3.715714 0.000000 19 H 4.715566 2.449672 1.782318 0.000000 20 H 4.688934 2.437835 1.782557 1.799507 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 3.719834 -1.133149 -0.689304 2 8 0 2.445973 -1.502377 -0.116895 3 6 0 1.516900 -0.553337 0.091639 4 6 0 1.607289 0.800298 -0.145862 5 6 0 0.540039 1.710341 0.146218 6 6 0 -0.629375 1.258639 0.657760 7 6 0 -0.839863 -0.178449 0.903320 8 6 0 0.327330 -1.055492 0.665019 9 8 0 0.222955 -2.299111 1.013332 10 1 0 1.035780 -2.790918 0.777772 11 35 0 -2.188299 -0.738978 -0.483074 12 1 0 -1.326162 -0.405240 1.852168 13 1 0 -1.441396 1.944559 0.866995 14 6 0 0.720765 3.179973 -0.123390 15 8 0 -0.140878 3.983926 0.098574 16 1 0 1.703623 3.473678 -0.539725 17 1 0 2.521665 1.207579 -0.564203 18 1 0 4.280054 -2.059462 -0.766796 19 1 0 3.574495 -0.701756 -1.680841 20 1 0 4.240511 -0.436662 -0.030274 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6926608 0.5894543 0.3492728 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 981.9808276174 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= 1.44D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Initial guess from the checkpoint file: "/scratch/webmo-13362/152151/Gau-4545.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000060 -0.000132 0.000967 Ang= -0.11 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) = -3109.32415549 A.U. after 10 cycles NFock= 10 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 -0.000000940 -0.000006153 -0.000264662 2 8 0.000069192 -0.000035127 0.000178152 3 6 0.000053886 0.000076310 -0.000197772 4 6 -0.000174140 0.000031456 0.000034610 5 6 0.000096371 -0.000003799 0.000083313 6 6 0.000112003 -0.000052668 -0.000128798 7 6 0.000008213 0.000141625 0.000270247 8 6 0.000012411 -0.000096109 -0.000033545 9 8 -0.000043926 0.000027510 -0.000002300 10 1 0.000016793 0.000037085 0.000016015 11 35 -0.000057182 0.000001744 -0.000022105 12 1 0.000009459 -0.000031067 -0.000058064 13 1 -0.000010752 0.000026705 -0.000056670 14 6 -0.000171540 -0.000093652 0.000050897 15 8 0.000015858 0.000020669 -0.000032281 16 1 0.000079525 0.000012266 0.000045368 17 1 -0.000001386 -0.000027310 0.000020169 18 1 0.000001737 -0.000006502 0.000027374 19 1 -0.000005194 -0.000019186 0.000035523 20 1 -0.000010390 -0.000003798 0.000034530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270247 RMS 0.000082948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161471 RMS 0.000046466 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 4 3 5 6 7 8 DE= -3.32D-06 DEPred=-2.80D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 3.4501D-01 5.4356D-02 Trust test= 1.18D+00 RLast= 1.81D-02 DXMaxT set to 2.05D-01 ITU= 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00452 0.00698 0.01052 0.01574 0.01743 Eigenvalues --- 0.01855 0.01919 0.02005 0.02218 0.02426 Eigenvalues --- 0.02695 0.03309 0.03728 0.07059 0.07504 Eigenvalues --- 0.10155 0.10679 0.11982 0.14113 0.15080 Eigenvalues --- 0.15991 0.15992 0.16016 0.16032 0.16079 Eigenvalues --- 0.16307 0.17094 0.21990 0.22672 0.22985 Eigenvalues --- 0.24132 0.24947 0.25023 0.25660 0.28014 Eigenvalues --- 0.31834 0.32987 0.34111 0.34689 0.34727 Eigenvalues --- 0.34751 0.35110 0.35263 0.35379 0.35479 Eigenvalues --- 0.38123 0.39923 0.41184 0.48631 0.51021 Eigenvalues --- 0.52622 0.58622 0.68749 0.97099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-4.35346089D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27177 -0.20284 -0.17946 0.11054 Iteration 1 RMS(Cart)= 0.00090384 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72979 0.00016 0.00009 0.00047 0.00056 2.73035 R2 2.05095 -0.00001 -0.00002 0.00000 -0.00002 2.05092 R3 2.06177 -0.00003 -0.00002 -0.00007 -0.00009 2.06168 R4 2.06190 -0.00002 -0.00001 -0.00007 -0.00008 2.06182 R5 2.54050 -0.00005 0.00002 -0.00015 -0.00012 2.54037 R6 2.60269 -0.00015 -0.00013 -0.00013 -0.00026 2.60242 R7 2.66980 0.00009 0.00008 0.00012 0.00020 2.67000 R8 2.70733 0.00007 -0.00013 0.00022 0.00009 2.70742 R9 2.05013 -0.00002 -0.00010 0.00004 -0.00006 2.05008 R10 2.55863 -0.00010 -0.00010 -0.00006 -0.00017 2.55847 R11 2.84413 -0.00009 -0.00028 -0.00009 -0.00036 2.84376 R12 2.78363 0.00010 0.00030 0.00017 0.00047 2.78410 R13 2.04723 -0.00004 -0.00016 0.00004 -0.00011 2.04712 R14 2.79547 0.00009 0.00015 0.00023 0.00038 2.79585 R15 3.80514 -0.00001 -0.00032 -0.00044 -0.00075 3.80439 R16 2.05992 -0.00002 0.00007 -0.00005 0.00003 2.05994 R17 2.44849 0.00003 0.00005 0.00008 0.00013 2.44862 R18 1.84966 -0.00003 -0.00007 0.00008 0.00001 1.84967 R19 2.26613 -0.00001 -0.00005 0.00018 0.00013 2.26625 R20 2.09206 -0.00004 -0.00021 0.00001 -0.00020 2.09186 A1 1.83934 -0.00003 -0.00035 0.00012 -0.00023 1.83911 A2 1.92166 -0.00004 -0.00005 -0.00024 -0.00028 1.92138 A3 1.92265 -0.00002 0.00001 -0.00024 -0.00022 1.92242 A4 1.91914 0.00003 0.00010 0.00012 0.00021 1.91935 A5 1.91943 0.00002 0.00007 0.00011 0.00018 1.91961 A6 1.93916 0.00004 0.00019 0.00013 0.00032 1.93948 A7 2.08341 0.00006 0.00017 0.00008 0.00025 2.08366 A8 2.24172 0.00004 -0.00008 0.00033 0.00025 2.24197 A9 1.97570 -0.00001 0.00016 -0.00028 -0.00012 1.97558 A10 2.06528 -0.00003 -0.00010 -0.00005 -0.00014 2.06513 A11 2.14154 0.00001 0.00001 -0.00004 -0.00003 2.14151 A12 2.08378 -0.00001 -0.00009 0.00006 -0.00003 2.08375 A13 2.05783 -0.00001 0.00008 -0.00002 0.00006 2.05789 A14 2.10425 0.00005 0.00013 0.00011 0.00024 2.10449 A15 2.08782 0.00003 0.00007 0.00011 0.00019 2.08800 A16 2.09111 -0.00008 -0.00021 -0.00022 -0.00043 2.09068 A17 2.10816 0.00001 0.00007 0.00000 0.00007 2.10823 A18 2.10496 -0.00005 -0.00019 -0.00022 -0.00041 2.10455 A19 2.06962 0.00004 0.00014 0.00020 0.00034 2.06997 A20 2.02507 -0.00009 -0.00033 -0.00018 -0.00050 2.02457 A21 1.82605 0.00011 0.00030 0.00070 0.00101 1.82706 A22 1.99526 0.00001 -0.00044 -0.00026 -0.00070 1.99456 A23 1.82598 -0.00006 0.00061 -0.00046 0.00015 1.82614 A24 1.94859 0.00003 -0.00034 -0.00012 -0.00046 1.94813 A25 1.81590 0.00002 0.00048 0.00045 0.00093 1.81683 A26 2.11648 0.00005 0.00026 0.00011 0.00037 2.11684 A27 2.11540 -0.00002 -0.00006 -0.00020 -0.00026 2.11513 A28 2.05126 -0.00003 -0.00019 0.00010 -0.00009 2.05116 A29 1.92909 0.00000 -0.00038 0.00042 0.00004 1.92913 A30 2.13555 0.00000 -0.00001 0.00001 0.00000 2.13554 A31 2.01865 0.00008 0.00038 0.00028 0.00066 2.01931 A32 2.12899 -0.00008 -0.00037 -0.00028 -0.00065 2.12834 D1 -3.13067 0.00000 0.00011 0.00028 0.00038 -3.13028 D2 -1.06181 0.00000 0.00000 0.00036 0.00036 -1.06145 D3 1.08281 0.00001 0.00021 0.00020 0.00042 1.08323 D4 -0.02616 -0.00002 -0.00055 -0.00044 -0.00100 -0.02716 D5 -3.13322 0.00001 -0.00024 -0.00033 -0.00057 -3.13378 D6 -3.12202 0.00002 0.00045 -0.00007 0.00039 -3.12163 D7 0.01138 0.00000 0.00057 -0.00051 0.00005 0.01143 D8 -0.01649 -0.00001 0.00013 -0.00019 -0.00006 -0.01655 D9 3.11691 -0.00003 0.00024 -0.00063 -0.00040 3.11651 D10 -3.08380 0.00001 -0.00057 0.00049 -0.00008 -3.08387 D11 0.06932 -0.00002 -0.00103 0.00005 -0.00098 0.06834 D12 0.08853 0.00003 -0.00029 0.00058 0.00030 0.08882 D13 -3.04154 0.00001 -0.00075 0.00014 -0.00061 -3.04215 D14 -0.01890 -0.00002 -0.00022 -0.00024 -0.00046 -0.01936 D15 3.12661 -0.00002 -0.00034 -0.00021 -0.00055 3.12606 D16 3.13077 0.00000 -0.00033 0.00020 -0.00013 3.13064 D17 -0.00691 0.00000 -0.00045 0.00023 -0.00022 -0.00713 D18 -0.01881 0.00002 0.00047 0.00027 0.00074 -0.01808 D19 -3.12784 0.00002 -0.00037 0.00072 0.00035 -3.12749 D20 3.11886 0.00002 0.00059 0.00023 0.00083 3.11968 D21 0.00983 0.00002 -0.00025 0.00068 0.00044 0.01027 D22 3.13752 -0.00003 -0.00050 0.00008 -0.00042 3.13710 D23 -0.00565 0.00002 0.00064 -0.00031 0.00033 -0.00532 D24 -0.00019 -0.00003 -0.00062 0.00011 -0.00051 -0.00069 D25 3.13983 0.00002 0.00052 -0.00028 0.00024 3.14007 D26 0.08499 0.00000 -0.00064 0.00010 -0.00054 0.08445 D27 -1.91677 0.00004 -0.00142 0.00028 -0.00113 -1.91791 D28 2.39158 -0.00004 -0.00197 -0.00055 -0.00252 2.38906 D29 -3.08852 0.00000 0.00018 -0.00035 -0.00017 -3.08869 D30 1.19290 0.00004 -0.00060 -0.00016 -0.00076 1.19213 D31 -0.78193 -0.00004 -0.00115 -0.00100 -0.00215 -0.78409 D32 -0.12095 -0.00002 0.00054 -0.00053 0.00001 -0.12095 D33 3.00953 0.00000 0.00098 -0.00011 0.00087 3.01040 D34 1.88085 0.00002 0.00115 -0.00007 0.00108 1.88194 D35 -1.27185 0.00005 0.00159 0.00036 0.00195 -1.26990 D36 -2.44894 0.00002 0.00188 0.00016 0.00204 -2.44690 D37 0.68154 0.00005 0.00232 0.00059 0.00291 0.68445 D38 -0.05092 -0.00001 0.00023 -0.00015 0.00008 -0.05084 D39 3.10178 -0.00004 -0.00022 -0.00057 -0.00079 3.10099 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.003300 0.001800 NO RMS Displacement 0.000904 0.001200 YES Predicted change in Energy=-6.264840D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017321 -0.026475 -0.021302 2 8 0 0.010966 -0.019627 1.423242 3 6 0 1.194964 -0.006449 2.059748 4 6 0 2.459990 -0.027250 1.515875 5 6 0 3.647240 -0.033443 2.317775 6 6 0 3.566115 0.003824 3.668712 7 6 0 2.258672 0.074381 4.344119 8 6 0 1.070197 -0.011240 3.467126 9 8 0 -0.089609 -0.102605 4.037641 10 1 0 -0.802133 -0.115828 3.366682 11 35 0 2.184960 1.930331 5.120627 12 1 0 2.166095 -0.579982 5.211011 13 1 0 4.463984 0.012289 4.274744 14 6 0 4.995475 -0.076819 1.650716 15 8 0 6.020110 -0.079201 2.273866 16 1 0 4.982817 -0.107351 0.544244 17 1 0 2.575563 -0.047656 0.437388 18 1 0 -1.069218 -0.024980 -0.288489 19 1 0 0.467088 0.870560 -0.409813 20 1 0 0.462925 -0.929048 -0.402294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444838 0.000000 3 C 2.408486 1.344308 0.000000 4 C 2.915473 2.450786 1.377142 0.000000 5 C 4.347451 3.744712 2.465961 1.432705 0.000000 6 C 5.143747 4.204969 2.865524 2.420575 1.353883 7 C 4.924146 3.686806 2.521182 2.837221 2.458824 8 C 3.654047 2.302064 1.412906 2.395655 2.821817 9 O 4.060301 2.617648 2.360388 3.586842 4.114214 10 H 3.478844 2.108873 2.389234 3.751637 4.572080 11 Br 5.926093 4.711607 3.755022 4.111205 3.721647 12 H 5.696558 4.393834 3.347013 3.747788 3.295954 13 H 6.208027 5.287858 3.948803 3.410119 2.121058 14 C 5.284535 4.990025 3.823107 2.539553 1.504855 15 O 6.459191 6.069343 4.830443 3.640290 2.373718 16 H 5.032669 5.049716 4.081025 2.704652 2.221405 17 H 2.633229 2.747700 2.130682 1.084854 2.164381 18 H 1.085301 2.024067 3.262067 3.963715 5.388660 19 H 1.090993 2.088198 2.719868 2.913073 4.286062 20 H 1.091068 2.088994 2.729235 2.912195 4.282609 6 7 8 9 10 6 C 0.000000 7 C 1.473282 0.000000 8 C 2.504091 1.479501 0.000000 9 O 3.675834 2.374800 1.295756 0.000000 10 H 4.380312 3.218710 1.877937 0.978801 0.000000 11 Br 2.779763 2.013194 2.783247 3.237183 4.023160 12 H 2.163232 1.090075 2.136726 2.587061 3.525247 13 H 1.083289 2.207276 3.488637 4.561208 5.345370 14 C 2.474243 3.842834 4.325675 5.617487 6.046348 15 O 2.823929 4.296271 5.092164 6.359254 6.909312 16 H 3.432448 4.679000 4.884780 6.159006 6.436760 17 H 3.380132 3.921461 3.383307 4.479730 4.471493 18 H 6.094799 5.704891 4.322259 4.436334 3.666042 19 H 5.195148 5.142329 4.021439 4.586591 4.104364 20 H 5.203184 5.173008 4.022880 4.549871 4.057941 11 12 13 14 15 11 Br 0.000000 12 H 2.512011 0.000000 13 H 3.096507 2.551014 0.000000 14 C 4.895705 4.575398 2.678795 0.000000 15 O 5.181761 4.871451 2.536417 1.199249 0.000000 16 H 5.737895 5.471382 3.768306 1.106966 2.017018 17 H 5.098797 4.820634 4.277268 2.707211 3.903658 18 H 6.608438 6.404668 7.172224 6.367394 7.538380 19 H 5.887272 6.048501 6.217465 5.064543 6.240211 20 H 6.453225 5.876379 6.226497 5.048283 6.226265 16 17 18 19 20 16 H 0.000000 17 H 2.410363 0.000000 18 H 6.109612 3.716429 0.000000 19 H 4.717875 2.450825 1.782400 0.000000 20 H 4.690474 2.438270 1.782625 1.799629 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 3.718436 -1.140566 -0.688831 2 8 0 2.443474 -1.506544 -0.116042 3 6 0 1.516267 -0.555573 0.091582 4 6 0 1.609322 0.797723 -0.146009 5 6 0 0.543661 1.709836 0.145646 6 6 0 -0.627000 1.260659 0.656323 7 6 0 -0.840608 -0.176126 0.902457 8 6 0 0.325410 -1.055225 0.664738 9 8 0 0.218457 -2.298848 1.012513 10 1 0 1.030285 -2.792244 0.776828 11 35 0 -2.190227 -0.735970 -0.482482 12 1 0 -1.326013 -0.400871 1.852265 13 1 0 -1.437466 1.948586 0.864689 14 6 0 0.727223 3.179049 -0.123252 15 8 0 -0.133297 3.984479 0.098077 16 1 0 1.710463 3.471743 -0.539115 17 1 0 2.524717 1.203212 -0.563788 18 1 0 4.276309 -2.068337 -0.765621 19 1 0 3.573783 -0.709574 -1.680591 20 1 0 4.240541 -0.444911 -0.030121 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6927053 0.5892545 0.3491469 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 981.9309548539 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= 1.44D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Initial guess from the checkpoint file: "/scratch/webmo-13362/152151/Gau-4545.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000113 -0.000005 0.000902 Ang= 0.10 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) = -3109.32415590 A.U. after 10 cycles NFock= 10 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 0.000015569 -0.000005530 -0.000080067 2 8 0.000018329 -0.000007950 0.000054407 3 6 0.000020003 0.000017072 -0.000076231 4 6 -0.000107030 -0.000004984 0.000000354 5 6 0.000054965 -0.000011196 0.000065842 6 6 -0.000031581 -0.000026822 -0.000052467 7 6 0.000055140 0.000043680 0.000049425 8 6 -0.000096167 0.000011003 0.000033037 9 8 0.000050531 0.000001644 -0.000023742 10 1 0.000026443 0.000018517 0.000003747 11 35 -0.000024934 0.000000803 -0.000008972 12 1 0.000002372 0.000013768 -0.000004721 13 1 0.000000863 0.000016901 0.000004322 14 6 0.000038371 0.000007538 0.000034350 15 8 -0.000041229 -0.000011536 -0.000017067 16 1 0.000000926 -0.000017928 -0.000008300 17 1 0.000010985 -0.000016938 -0.000003513 18 1 0.000003316 -0.000006900 0.000012363 19 1 0.000005245 -0.000013732 0.000005681 20 1 -0.000002116 -0.000007410 0.000011552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107030 RMS 0.000034041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079046 RMS 0.000018648 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 4 3 5 6 7 8 9 DE= -4.18D-07 DEPred=-6.26D-07 R= 6.67D-01 Trust test= 6.67D-01 RLast= 6.71D-03 DXMaxT set to 2.05D-01 ITU= 0 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00461 0.00700 0.01049 0.01578 0.01749 Eigenvalues --- 0.01849 0.01876 0.02004 0.02211 0.02397 Eigenvalues --- 0.02743 0.03252 0.03593 0.07106 0.07641 Eigenvalues --- 0.10158 0.10682 0.11970 0.13046 0.14277 Eigenvalues --- 0.15980 0.15993 0.16006 0.16035 0.16098 Eigenvalues --- 0.16610 0.17127 0.21994 0.22506 0.23200 Eigenvalues --- 0.24078 0.25002 0.25033 0.25463 0.28589 Eigenvalues --- 0.31759 0.33147 0.33747 0.34514 0.34722 Eigenvalues --- 0.34732 0.35146 0.35269 0.35382 0.35649 Eigenvalues --- 0.37722 0.40003 0.41116 0.47750 0.50855 Eigenvalues --- 0.51415 0.58478 0.69986 0.96480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.92076939D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18075 -0.17872 -0.02716 0.02543 -0.00030 Iteration 1 RMS(Cart)= 0.00036905 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73035 0.00004 0.00011 0.00010 0.00021 2.73056 R2 2.05092 0.00000 -0.00001 -0.00001 -0.00002 2.05090 R3 2.06168 -0.00001 -0.00002 -0.00001 -0.00003 2.06165 R4 2.06182 -0.00001 -0.00002 -0.00001 -0.00003 2.06179 R5 2.54037 -0.00003 -0.00004 -0.00003 -0.00007 2.54030 R6 2.60242 -0.00006 -0.00010 -0.00005 -0.00015 2.60227 R7 2.67000 0.00004 0.00006 0.00010 0.00015 2.67016 R8 2.70742 0.00005 0.00005 0.00009 0.00014 2.70756 R9 2.05008 0.00001 -0.00001 0.00002 0.00001 2.05008 R10 2.55847 -0.00004 -0.00005 -0.00004 -0.00009 2.55838 R11 2.84376 0.00000 -0.00008 0.00003 -0.00005 2.84371 R12 2.78410 -0.00001 0.00008 -0.00005 0.00002 2.78412 R13 2.04712 0.00000 -0.00003 0.00003 0.00000 2.04712 R14 2.79585 0.00003 0.00009 0.00006 0.00015 2.79600 R15 3.80439 -0.00001 0.00000 -0.00014 -0.00014 3.80425 R16 2.05994 -0.00001 -0.00003 0.00001 -0.00002 2.05993 R17 2.44862 -0.00008 0.00001 -0.00012 -0.00011 2.44851 R18 1.84967 -0.00002 -0.00001 -0.00003 -0.00004 1.84962 R19 2.26625 -0.00005 0.00000 -0.00002 -0.00002 2.26623 R20 2.09186 0.00001 -0.00003 0.00005 0.00001 2.09188 A1 1.83911 -0.00002 -0.00008 -0.00007 -0.00015 1.83896 A2 1.92138 -0.00001 -0.00006 -0.00004 -0.00010 1.92128 A3 1.92242 0.00000 -0.00005 -0.00001 -0.00006 1.92236 A4 1.91935 0.00001 0.00005 0.00005 0.00010 1.91945 A5 1.91961 0.00001 0.00005 0.00003 0.00009 1.91970 A6 1.93948 0.00001 0.00007 0.00003 0.00011 1.93959 A7 2.08366 -0.00002 0.00004 -0.00010 -0.00006 2.08360 A8 2.24197 -0.00001 0.00005 -0.00006 -0.00001 2.24196 A9 1.97558 0.00002 -0.00003 0.00008 0.00006 1.97564 A10 2.06513 -0.00001 -0.00003 -0.00003 -0.00006 2.06508 A11 2.14151 0.00000 0.00000 0.00000 0.00000 2.14151 A12 2.08375 0.00001 0.00000 0.00006 0.00006 2.08382 A13 2.05789 -0.00001 0.00000 -0.00007 -0.00006 2.05783 A14 2.10449 0.00000 0.00005 -0.00002 0.00003 2.10452 A15 2.08800 0.00000 0.00004 -0.00003 0.00001 2.08801 A16 2.09068 0.00000 -0.00009 0.00005 -0.00004 2.09064 A17 2.10823 0.00002 0.00001 0.00007 0.00008 2.10831 A18 2.10455 -0.00001 -0.00009 0.00000 -0.00009 2.10447 A19 2.06997 -0.00001 0.00008 -0.00008 0.00001 2.06997 A20 2.02457 -0.00002 -0.00009 -0.00005 -0.00014 2.02443 A21 1.82706 0.00004 0.00015 0.00030 0.00046 1.82751 A22 1.99456 0.00000 0.00000 -0.00017 -0.00017 1.99439 A23 1.82614 -0.00003 -0.00020 0.00003 -0.00017 1.82597 A24 1.94813 0.00001 0.00004 -0.00007 -0.00003 1.94810 A25 1.81683 -0.00001 0.00010 0.00003 0.00013 1.81696 A26 2.11684 0.00000 0.00005 0.00002 0.00007 2.11692 A27 2.11513 0.00001 -0.00004 0.00002 -0.00002 2.11512 A28 2.05116 -0.00001 -0.00002 -0.00004 -0.00006 2.05110 A29 1.92913 -0.00003 0.00002 -0.00020 -0.00018 1.92895 A30 2.13554 0.00000 0.00001 -0.00004 -0.00003 2.13552 A31 2.01931 0.00000 0.00013 -0.00004 0.00009 2.01939 A32 2.12834 0.00000 -0.00014 0.00008 -0.00006 2.12827 D1 -3.13028 0.00000 0.00007 0.00033 0.00040 -3.12988 D2 -1.06145 0.00000 0.00006 0.00033 0.00038 -1.06107 D3 1.08323 0.00000 0.00007 0.00033 0.00041 1.08364 D4 -0.02716 -0.00001 -0.00011 -0.00030 -0.00040 -0.02756 D5 -3.13378 0.00000 0.00003 -0.00021 -0.00018 -3.13396 D6 -3.12163 0.00000 -0.00003 -0.00006 -0.00009 -3.12173 D7 0.01143 0.00000 -0.00004 -0.00008 -0.00012 0.01131 D8 -0.01655 -0.00001 -0.00018 -0.00015 -0.00033 -0.01688 D9 3.11651 -0.00001 -0.00018 -0.00017 -0.00035 3.11616 D10 -3.08387 0.00000 0.00014 0.00007 0.00022 -3.08366 D11 0.06834 0.00001 0.00008 0.00023 0.00031 0.06865 D12 0.08882 0.00001 0.00027 0.00015 0.00041 0.08924 D13 -3.04215 0.00001 0.00020 0.00031 0.00051 -3.04164 D14 -0.01936 0.00000 -0.00005 0.00003 -0.00002 -0.01938 D15 3.12606 0.00000 -0.00008 0.00012 0.00004 3.12610 D16 3.13064 0.00000 -0.00005 0.00005 0.00000 3.13064 D17 -0.00713 0.00000 -0.00007 0.00014 0.00006 -0.00706 D18 -0.01808 0.00001 0.00019 0.00009 0.00028 -0.01779 D19 -3.12749 0.00001 0.00007 0.00020 0.00027 -3.12722 D20 3.11968 0.00000 0.00022 0.00000 0.00022 3.11991 D21 0.01027 0.00001 0.00010 0.00011 0.00021 0.01048 D22 3.13710 0.00000 -0.00017 0.00020 0.00003 3.13714 D23 -0.00532 -0.00001 0.00004 -0.00007 -0.00003 -0.00535 D24 -0.00069 0.00001 -0.00020 0.00029 0.00009 -0.00060 D25 3.14007 0.00000 0.00001 0.00002 0.00003 3.14010 D26 0.08445 0.00000 -0.00010 -0.00009 -0.00019 0.08426 D27 -1.91791 0.00001 0.00008 -0.00030 -0.00021 -1.91812 D28 2.38906 -0.00001 -0.00013 -0.00043 -0.00056 2.38849 D29 -3.08869 0.00000 0.00001 -0.00019 -0.00019 -3.08888 D30 1.19213 0.00001 0.00019 -0.00040 -0.00021 1.19193 D31 -0.78409 -0.00001 -0.00002 -0.00054 -0.00056 -0.78464 D32 -0.12095 -0.00001 -0.00013 -0.00003 -0.00016 -0.12111 D33 3.01040 -0.00001 -0.00007 -0.00019 -0.00025 3.01015 D34 1.88194 0.00002 -0.00012 0.00033 0.00021 1.88215 D35 -1.26990 0.00002 -0.00006 0.00018 0.00012 -1.26978 D36 -2.44690 0.00000 -0.00008 0.00035 0.00026 -2.44664 D37 0.68445 0.00000 -0.00002 0.00019 0.00017 0.68462 D38 -0.05084 -0.00001 -0.00017 -0.00015 -0.00032 -0.05115 D39 3.10099 -0.00001 -0.00023 0.00001 -0.00022 3.10077 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001637 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-7.494931D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4448 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0853 -DE/DX = 0.0 ! ! R3 R(1,19) 1.091 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0911 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3443 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3771 -DE/DX = -0.0001 ! ! R7 R(3,8) 1.4129 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4327 -DE/DX = 0.0001 ! ! R9 R(4,17) 1.0849 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3539 -DE/DX = 0.0 ! ! R11 R(5,14) 1.5049 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4733 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4795 -DE/DX = 0.0 ! ! R15 R(7,11) 2.0132 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0901 -DE/DX = 0.0 ! ! R17 R(8,9) 1.2958 -DE/DX = -0.0001 ! ! R18 R(9,10) 0.9788 -DE/DX = 0.0 ! ! R19 R(14,15) 1.1992 -DE/DX = 0.0 ! ! R20 R(14,16) 1.107 -DE/DX = 0.0 ! ! A1 A(2,1,18) 105.3732 -DE/DX = 0.0 ! ! A2 A(2,1,19) 110.0869 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.1467 -DE/DX = 0.0 ! ! A4 A(18,1,19) 109.9707 -DE/DX = 0.0 ! ! A5 A(18,1,20) 109.9858 -DE/DX = 0.0 ! ! A6 A(19,1,20) 111.124 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.385 -DE/DX = 0.0 ! ! A8 A(2,3,4) 128.4554 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1925 -DE/DX = 0.0 ! ! A10 A(4,3,8) 118.3235 -DE/DX = 0.0 ! ! A11 A(3,4,5) 122.6994 -DE/DX = 0.0 ! ! A12 A(3,4,17) 119.3903 -DE/DX = 0.0 ! ! A13 A(5,4,17) 117.9085 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.5785 -DE/DX = 0.0 ! ! A15 A(4,5,14) 119.6337 -DE/DX = 0.0 ! ! A16 A(6,5,14) 119.7874 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.7926 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.582 -DE/DX = 0.0 ! ! A19 A(7,6,13) 118.6004 -DE/DX = 0.0 ! ! A20 A(6,7,8) 115.9991 -DE/DX = 0.0 ! ! A21 A(6,7,11) 104.6828 -DE/DX = 0.0 ! ! A22 A(6,7,12) 114.2799 -DE/DX = 0.0 ! ! A23 A(8,7,11) 104.6298 -DE/DX = 0.0 ! ! A24 A(8,7,12) 111.6194 -DE/DX = 0.0 ! ! A25 A(11,7,12) 104.0965 -DE/DX = 0.0 ! ! A26 A(3,8,7) 121.2861 -DE/DX = 0.0 ! ! A27 A(3,8,9) 121.1883 -DE/DX = 0.0 ! ! A28 A(7,8,9) 117.5229 -DE/DX = 0.0 ! ! A29 A(8,9,10) 110.531 -DE/DX = 0.0 ! ! A30 A(5,14,15) 122.3575 -DE/DX = 0.0 ! ! A31 A(5,14,16) 115.6977 -DE/DX = 0.0 ! ! A32 A(15,14,16) 121.9447 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -179.3518 -DE/DX = 0.0 ! ! D2 D(19,1,2,3) -60.8166 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 62.0645 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -1.556 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -179.5526 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -178.8565 -DE/DX = 0.0 ! ! D7 D(2,3,4,17) 0.6551 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.9485 -DE/DX = 0.0 ! ! D9 D(8,3,4,17) 178.5631 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -176.693 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 3.9157 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 5.0892 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -174.3022 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -1.1092 -DE/DX = 0.0 ! ! D15 D(3,4,5,14) 179.11 -DE/DX = 0.0 ! ! D16 D(17,4,5,6) 179.3723 -DE/DX = 0.0 ! ! D17 D(17,4,5,14) -0.4084 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -1.0357 -DE/DX = 0.0 ! ! D19 D(4,5,6,13) -179.192 -DE/DX = 0.0 ! ! D20 D(14,5,6,7) 178.7447 -DE/DX = 0.0 ! ! D21 D(14,5,6,13) 0.5884 -DE/DX = 0.0 ! ! D22 D(4,5,14,15) 179.7428 -DE/DX = 0.0 ! ! D23 D(4,5,14,16) -0.3048 -DE/DX = 0.0 ! ! D24 D(6,5,14,15) -0.0397 -DE/DX = 0.0 ! ! D25 D(6,5,14,16) 179.9127 -DE/DX = 0.0 ! ! D26 D(5,6,7,8) 4.8387 -DE/DX = 0.0 ! ! D27 D(5,6,7,11) -109.888 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) 136.883 -DE/DX = 0.0 ! ! D29 D(13,6,7,8) -176.9691 -DE/DX = 0.0 ! ! D30 D(13,6,7,11) 68.3042 -DE/DX = 0.0 ! ! D31 D(13,6,7,12) -44.9248 -DE/DX = 0.0 ! ! D32 D(6,7,8,3) -6.9297 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 172.4832 -DE/DX = 0.0 ! ! D34 D(11,7,8,3) 107.827 -DE/DX = 0.0 ! ! D35 D(11,7,8,9) -72.7601 -DE/DX = 0.0 ! ! D36 D(12,7,8,3) -140.1969 -DE/DX = 0.0 ! ! D37 D(12,7,8,9) 39.216 -DE/DX = 0.0 ! ! D38 D(3,8,9,10) -2.9128 -DE/DX = 0.0 ! ! D39 D(7,8,9,10) 177.6737 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017321 -0.026475 -0.021302 2 8 0 0.010966 -0.019627 1.423242 3 6 0 1.194964 -0.006449 2.059748 4 6 0 2.459990 -0.027250 1.515875 5 6 0 3.647240 -0.033443 2.317775 6 6 0 3.566115 0.003824 3.668712 7 6 0 2.258672 0.074381 4.344119 8 6 0 1.070197 -0.011240 3.467126 9 8 0 -0.089609 -0.102605 4.037641 10 1 0 -0.802133 -0.115828 3.366682 11 35 0 2.184960 1.930331 5.120627 12 1 0 2.166095 -0.579982 5.211011 13 1 0 4.463984 0.012289 4.274744 14 6 0 4.995475 -0.076819 1.650716 15 8 0 6.020110 -0.079201 2.273866 16 1 0 4.982817 -0.107351 0.544244 17 1 0 2.575563 -0.047656 0.437388 18 1 0 -1.069218 -0.024980 -0.288489 19 1 0 0.467088 0.870560 -0.409813 20 1 0 0.462925 -0.929048 -0.402294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444838 0.000000 3 C 2.408486 1.344308 0.000000 4 C 2.915473 2.450786 1.377142 0.000000 5 C 4.347451 3.744712 2.465961 1.432705 0.000000 6 C 5.143747 4.204969 2.865524 2.420575 1.353883 7 C 4.924146 3.686806 2.521182 2.837221 2.458824 8 C 3.654047 2.302064 1.412906 2.395655 2.821817 9 O 4.060301 2.617648 2.360388 3.586842 4.114214 10 H 3.478844 2.108873 2.389234 3.751637 4.572080 11 Br 5.926093 4.711607 3.755022 4.111205 3.721647 12 H 5.696558 4.393834 3.347013 3.747788 3.295954 13 H 6.208027 5.287858 3.948803 3.410119 2.121058 14 C 5.284535 4.990025 3.823107 2.539553 1.504855 15 O 6.459191 6.069343 4.830443 3.640290 2.373718 16 H 5.032669 5.049716 4.081025 2.704652 2.221405 17 H 2.633229 2.747700 2.130682 1.084854 2.164381 18 H 1.085301 2.024067 3.262067 3.963715 5.388660 19 H 1.090993 2.088198 2.719868 2.913073 4.286062 20 H 1.091068 2.088994 2.729235 2.912195 4.282609 6 7 8 9 10 6 C 0.000000 7 C 1.473282 0.000000 8 C 2.504091 1.479501 0.000000 9 O 3.675834 2.374800 1.295756 0.000000 10 H 4.380312 3.218710 1.877937 0.978801 0.000000 11 Br 2.779763 2.013194 2.783247 3.237183 4.023160 12 H 2.163232 1.090075 2.136726 2.587061 3.525247 13 H 1.083289 2.207276 3.488637 4.561208 5.345370 14 C 2.474243 3.842834 4.325675 5.617487 6.046348 15 O 2.823929 4.296271 5.092164 6.359254 6.909312 16 H 3.432448 4.679000 4.884780 6.159006 6.436760 17 H 3.380132 3.921461 3.383307 4.479730 4.471493 18 H 6.094799 5.704891 4.322259 4.436334 3.666042 19 H 5.195148 5.142329 4.021439 4.586591 4.104364 20 H 5.203184 5.173008 4.022880 4.549871 4.057941 11 12 13 14 15 11 Br 0.000000 12 H 2.512011 0.000000 13 H 3.096507 2.551014 0.000000 14 C 4.895705 4.575398 2.678795 0.000000 15 O 5.181761 4.871451 2.536417 1.199249 0.000000 16 H 5.737895 5.471382 3.768306 1.106966 2.017018 17 H 5.098797 4.820634 4.277268 2.707211 3.903658 18 H 6.608438 6.404668 7.172224 6.367394 7.538380 19 H 5.887272 6.048501 6.217465 5.064543 6.240211 20 H 6.453225 5.876379 6.226497 5.048283 6.226265 16 17 18 19 20 16 H 0.000000 17 H 2.410363 0.000000 18 H 6.109612 3.716429 0.000000 19 H 4.717875 2.450825 1.782400 0.000000 20 H 4.690474 2.438270 1.782625 1.799629 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 3.718436 -1.140566 -0.688831 2 8 0 2.443474 -1.506544 -0.116042 3 6 0 1.516267 -0.555573 0.091582 4 6 0 1.609322 0.797723 -0.146009 5 6 0 0.543661 1.709836 0.145646 6 6 0 -0.627000 1.260659 0.656323 7 6 0 -0.840608 -0.176126 0.902457 8 6 0 0.325410 -1.055225 0.664738 9 8 0 0.218457 -2.298848 1.012513 10 1 0 1.030285 -2.792244 0.776828 11 35 0 -2.190227 -0.735970 -0.482482 12 1 0 -1.326013 -0.400871 1.852265 13 1 0 -1.437466 1.948586 0.864689 14 6 0 0.727223 3.179049 -0.123252 15 8 0 -0.133297 3.984479 0.098077 16 1 0 1.710463 3.471743 -0.539115 17 1 0 2.524717 1.203212 -0.563788 18 1 0 4.276309 -2.068337 -0.765621 19 1 0 3.573783 -0.709574 -1.680591 20 1 0 4.240541 -0.444911 -0.030121 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6927053 0.5892545 0.3491469 ********************************************************************** 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 -- -482.99360 -62.64730 -56.46817 -56.46277 -56.46273 Alpha occ. eigenvalues -- -19.39412 -19.35196 -19.27438 -10.49206 -10.44569 Alpha occ. eigenvalues -- -10.43704 -10.41514 -10.40609 -10.39108 -10.38826 Alpha occ. eigenvalues -- -10.37702 -8.86522 -6.69915 -6.68210 -6.68194 Alpha occ. eigenvalues -- -2.80865 -2.80401 -2.80389 -2.79036 -2.79035 Alpha occ. eigenvalues -- -1.32183 -1.26254 -1.20752 -1.07513 -0.99885 Alpha occ. eigenvalues -- -0.96854 -0.91795 -0.89732 -0.85194 -0.82190 Alpha occ. eigenvalues -- -0.78560 -0.75417 -0.71309 -0.69707 -0.67957 Alpha occ. eigenvalues -- -0.66877 -0.65177 -0.63134 -0.62373 -0.61141 Alpha occ. eigenvalues -- -0.60226 -0.58656 -0.57663 -0.56457 -0.55663 Alpha occ. eigenvalues -- -0.54263 -0.53349 -0.49185 -0.46231 -0.45533 Alpha occ. eigenvalues -- -0.41932 -0.41618 Alpha virt. eigenvalues -- -0.31729 -0.23201 -0.19149 -0.15080 -0.14311 Alpha virt. eigenvalues -- -0.12876 -0.11329 -0.09906 -0.09555 -0.08970 Alpha virt. eigenvalues -- -0.07898 -0.07564 -0.06812 -0.06605 -0.05664 Alpha virt. eigenvalues -- -0.05099 -0.04835 -0.04127 -0.03624 -0.03392 Alpha virt. eigenvalues -- -0.02756 -0.02163 -0.01777 -0.01229 -0.00868 Alpha virt. eigenvalues -- -0.00633 0.00189 0.00555 0.01685 0.02145 Alpha virt. eigenvalues -- 0.02468 0.02667 0.03088 0.03387 0.04067 Alpha virt. eigenvalues -- 0.04439 0.05209 0.06349 0.06611 0.07022 Alpha virt. eigenvalues -- 0.07424 0.07910 0.08868 0.09067 0.09327 Alpha virt. eigenvalues -- 0.09758 0.09986 0.11206 0.11537 0.12648 Alpha virt. eigenvalues -- 0.13300 0.13849 0.14697 0.14971 0.15470 Alpha virt. eigenvalues -- 0.15910 0.16264 0.16900 0.17924 0.18410 Alpha virt. eigenvalues -- 0.18894 0.19936 0.20645 0.21313 0.21657 Alpha virt. eigenvalues -- 0.22136 0.22715 0.23301 0.24104 0.25104 Alpha virt. eigenvalues -- 0.25993 0.26169 0.27458 0.28863 0.29696 Alpha virt. eigenvalues -- 0.30747 0.31230 0.31716 0.31803 0.32931 Alpha virt. eigenvalues -- 0.34784 0.35531 0.36190 0.37169 0.37497 Alpha virt. eigenvalues -- 0.38353 0.39497 0.40476 0.41188 0.41627 Alpha virt. eigenvalues -- 0.42169 0.43291 0.44153 0.45809 0.46305 Alpha virt. eigenvalues -- 0.47314 0.49036 0.49306 0.49434 0.50846 Alpha virt. eigenvalues -- 0.52009 0.53027 0.53853 0.54416 0.55560 Alpha virt. eigenvalues -- 0.56612 0.56936 0.57638 0.58644 0.59982 Alpha virt. eigenvalues -- 0.60394 0.61488 0.63091 0.64180 0.64631 Alpha virt. eigenvalues -- 0.66253 0.67025 0.68472 0.69205 0.70723 Alpha virt. eigenvalues -- 0.71568 0.73095 0.74995 0.76060 0.79642 Alpha virt. eigenvalues -- 0.80336 0.82241 0.83975 0.85391 0.85576 Alpha virt. eigenvalues -- 0.88586 0.89199 0.90817 0.91985 0.92429 Alpha virt. eigenvalues -- 0.94248 0.95509 0.97073 0.97192 0.98846 Alpha virt. eigenvalues -- 1.00353 1.01213 1.01492 1.01905 1.04692 Alpha virt. eigenvalues -- 1.05274 1.06053 1.06549 1.07354 1.11232 Alpha virt. eigenvalues -- 1.11824 1.14245 1.14906 1.16368 1.18173 Alpha virt. eigenvalues -- 1.18924 1.20211 1.21456 1.21869 1.27833 Alpha virt. eigenvalues -- 1.28192 1.28978 1.31670 1.33642 1.37144 Alpha virt. eigenvalues -- 1.40690 1.41623 1.42255 1.44859 1.48030 Alpha virt. eigenvalues -- 1.49156 1.50379 1.55526 1.56576 1.58716 Alpha virt. eigenvalues -- 1.60303 1.61746 1.63698 1.66589 1.67318 Alpha virt. eigenvalues -- 1.70167 1.71067 1.71563 1.72569 1.73094 Alpha virt. eigenvalues -- 1.74883 1.76831 1.78964 1.81791 1.82273 Alpha virt. eigenvalues -- 1.85031 1.87011 1.88155 1.88961 1.89976 Alpha virt. eigenvalues -- 1.92732 1.96506 1.97016 2.00492 2.01613 Alpha virt. eigenvalues -- 2.02545 2.06284 2.08007 2.11023 2.11552 Alpha virt. eigenvalues -- 2.14817 2.17558 2.20373 2.23030 2.23648 Alpha virt. eigenvalues -- 2.28557 2.34795 2.35347 2.38086 2.40155 Alpha virt. eigenvalues -- 2.42718 2.45837 2.46836 2.49925 2.51656 Alpha virt. eigenvalues -- 2.53025 2.55863 2.57949 2.62916 2.65185 Alpha virt. eigenvalues -- 2.69585 2.69774 2.72505 2.73186 2.74571 Alpha virt. eigenvalues -- 2.75788 2.80392 2.82110 2.83773 2.88635 Alpha virt. eigenvalues -- 2.90778 2.95582 2.96501 3.00188 3.00376 Alpha virt. eigenvalues -- 3.02845 3.05183 3.08609 3.09857 3.11444 Alpha virt. eigenvalues -- 3.13101 3.15841 3.17046 3.19855 3.21808 Alpha virt. eigenvalues -- 3.23666 3.24870 3.27045 3.27554 3.28176 Alpha virt. eigenvalues -- 3.29497 3.32078 3.33683 3.35088 3.35874 Alpha virt. eigenvalues -- 3.37959 3.39429 3.40532 3.41794 3.45057 Alpha virt. eigenvalues -- 3.47013 3.47359 3.49820 3.51744 3.55180 Alpha virt. eigenvalues -- 3.55583 3.58624 3.59528 3.68381 3.70380 Alpha virt. eigenvalues -- 3.72748 3.77105 3.81192 3.81850 3.84090 Alpha virt. eigenvalues -- 3.86532 3.89581 3.95298 4.01700 4.02662 Alpha virt. eigenvalues -- 4.08608 4.17942 4.22274 4.41973 4.52030 Alpha virt. eigenvalues -- 4.63810 4.79953 4.87003 4.89934 4.91983 Alpha virt. eigenvalues -- 5.10207 5.23991 5.44240 5.68548 5.88814 Alpha virt. eigenvalues -- 5.90196 6.06565 6.07529 6.14979 6.17143 Alpha virt. eigenvalues -- 6.22864 6.62509 6.64311 6.71024 6.71991 Alpha virt. eigenvalues -- 6.75196 6.80931 6.82031 6.86351 6.86698 Alpha virt. eigenvalues -- 6.89565 7.07010 7.08970 7.11243 7.11898 Alpha virt. eigenvalues -- 7.27815 7.35303 7.42524 7.45893 7.61016 Alpha virt. eigenvalues -- 23.56757 23.71531 23.75309 23.82008 23.85577 Alpha virt. eigenvalues -- 23.93075 23.98450 24.09439 47.94923 49.76785 Alpha virt. eigenvalues -- 49.85057 49.88294 289.62505 289.65246 289.82757 Alpha virt. eigenvalues -- 1020.79026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.842972 0.201748 0.016631 -0.138355 -0.052120 -0.013624 2 O 0.201748 8.541087 0.137271 0.221052 -0.022529 0.026731 3 C 0.016631 0.137271 13.859115 -1.744155 0.568271 -3.161835 4 C -0.138355 0.221052 -1.744155 10.465710 -1.194126 -0.742112 5 C -0.052120 -0.022529 0.568271 -1.194126 9.630958 -1.796667 6 C -0.013624 0.026731 -3.161835 -0.742112 -1.796667 11.944285 7 C 0.042900 -0.072113 3.327491 -0.992622 1.432820 -4.163506 8 C 0.027764 -0.375437 -6.298865 -0.587708 -1.382726 2.819328 9 O 0.003288 -0.018758 0.235071 -0.019298 -0.003455 -0.068077 10 H 0.000421 0.036849 -0.164742 -0.022399 0.000536 0.005139 11 Br -0.000228 -0.001347 0.043374 0.061929 0.067738 -0.046544 12 H -0.000012 -0.000615 -0.003676 -0.007432 0.012518 -0.070502 13 H 0.000077 0.000065 0.018397 0.045377 0.003759 0.346712 14 C -0.010542 -0.000761 -1.178452 0.441213 -1.588589 1.371701 15 O -0.000153 -0.000071 0.059436 -0.004800 0.070145 -0.231865 16 H 0.001174 -0.000066 0.109055 0.153636 -0.181506 -0.111361 17 H 0.001060 -0.010417 -0.019124 0.408934 -0.014987 -0.004224 18 H 0.405809 -0.031995 0.006695 0.005116 0.001770 -0.000041 19 H 0.410190 -0.038423 -0.000236 -0.011330 0.006873 0.000628 20 H 0.408884 -0.036374 -0.019707 0.006392 0.003308 -0.000650 7 8 9 10 11 12 1 C 0.042900 0.027764 0.003288 0.000421 -0.000228 -0.000012 2 O -0.072113 -0.375437 -0.018758 0.036849 -0.001347 -0.000615 3 C 3.327491 -6.298865 0.235071 -0.164742 0.043374 -0.003676 4 C -0.992622 -0.587708 -0.019298 -0.022399 0.061929 -0.007432 5 C 1.432820 -1.382726 -0.003455 0.000536 0.067738 0.012518 6 C -4.163506 2.819328 -0.068077 0.005139 -0.046544 -0.070502 7 C 11.190464 -4.545737 -0.042832 0.030049 0.089909 0.455468 8 C -4.545737 15.331638 0.122628 0.133158 -0.028564 -0.038660 9 O -0.042832 0.122628 7.800154 0.285524 -0.017597 -0.000525 10 H 0.030049 0.133158 0.285524 0.332523 -0.001405 0.000100 11 Br 0.089909 -0.028564 -0.017597 -0.001405 34.695476 -0.026080 12 H 0.455468 -0.038660 -0.000525 0.000100 -0.026080 0.471926 13 H -0.017249 -0.010079 -0.000299 0.000008 -0.001415 -0.003858 14 C -0.937888 0.790521 -0.006505 0.000909 -0.000344 0.000181 15 O 0.077087 -0.026465 -0.000005 0.000001 0.001566 0.000035 16 H 0.013432 -0.002155 -0.000020 0.000001 0.000703 0.000016 17 H 0.007758 -0.031240 -0.000016 -0.000005 -0.000115 0.000058 18 H 0.000972 -0.010711 0.000300 0.000015 -0.000013 0.000000 19 H 0.003418 0.000995 0.000236 -0.000061 -0.000023 -0.000001 20 H -0.001830 0.009742 0.000066 0.000063 0.000046 -0.000003 13 14 15 16 17 18 1 C 0.000077 -0.010542 -0.000153 0.001174 0.001060 0.405809 2 O 0.000065 -0.000761 -0.000071 -0.000066 -0.010417 -0.031995 3 C 0.018397 -1.178452 0.059436 0.109055 -0.019124 0.006695 4 C 0.045377 0.441213 -0.004800 0.153636 0.408934 0.005116 5 C 0.003759 -1.588589 0.070145 -0.181506 -0.014987 0.001770 6 C 0.346712 1.371701 -0.231865 -0.111361 -0.004224 -0.000041 7 C -0.017249 -0.937888 0.077087 0.013432 0.007758 0.000972 8 C -0.010079 0.790521 -0.026465 -0.002155 -0.031240 -0.010711 9 O -0.000299 -0.006505 -0.000005 -0.000020 -0.000016 0.000300 10 H 0.000008 0.000909 0.000001 0.000001 -0.000005 0.000015 11 Br -0.001415 -0.000344 0.001566 0.000703 -0.000115 -0.000013 12 H -0.003858 0.000181 0.000035 0.000016 0.000058 0.000000 13 H 0.454865 -0.038267 0.013081 0.000886 -0.000107 0.000000 14 C -0.038267 6.255268 0.382874 0.344202 -0.006558 -0.000282 15 O 0.013081 0.382874 8.036480 -0.049946 0.000396 0.000000 16 H 0.000886 0.344202 -0.049946 0.591834 0.009776 0.000001 17 H -0.000107 -0.006558 0.000396 0.009776 0.504318 -0.000101 18 H 0.000000 -0.000282 0.000000 0.000001 -0.000101 0.477786 19 H 0.000000 0.000232 0.000001 0.000004 0.000518 -0.018560 20 H 0.000001 0.002411 -0.000002 0.000010 0.000229 -0.018894 19 20 1 C 0.410190 0.408884 2 O -0.038423 -0.036374 3 C -0.000236 -0.019707 4 C -0.011330 0.006392 5 C 0.006873 0.003308 6 C 0.000628 -0.000650 7 C 0.003418 -0.001830 8 C 0.000995 0.009742 9 O 0.000236 0.000066 10 H -0.000061 0.000063 11 Br -0.000023 0.000046 12 H -0.000001 -0.000003 13 H 0.000000 0.000001 14 C 0.000232 0.002411 15 O 0.000001 -0.000002 16 H 0.000004 0.000010 17 H 0.000518 0.000229 18 H -0.018560 -0.018894 19 H 0.514404 -0.038327 20 H -0.038327 0.517023 Mulliken charges: 1 1 C -0.147884 2 O -0.555899 3 C 0.209984 4 C -0.345022 5 C 0.438010 6 C -0.103516 7 C 0.102010 8 C 0.102574 9 O -0.269880 10 H 0.363316 11 Br 0.162935 12 H 0.211064 13 H 0.188044 14 C 0.178675 15 O -0.327792 16 H 0.120326 17 H 0.153846 18 H 0.182133 19 H 0.169463 20 H 0.167614 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.371327 2 O -0.555899 3 C 0.209984 4 C -0.191176 5 C 0.438010 6 C 0.084528 7 C 0.313073 8 C 0.102574 9 O 0.093436 11 Br 0.162935 14 C 0.299001 15 O -0.327792 Electronic spatial extent (au): = 2957.4775 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.2029 Y= -2.8199 Z= 0.7566 Tot= 6.8557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.1970 YY= -74.3325 ZZ= -73.8948 XY= -0.8328 XZ= -5.2703 YZ= -1.5471 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.2778 YY= -8.8577 ZZ= -8.4201 XY= -0.8328 XZ= -5.2703 YZ= -1.5471 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.0485 YYY= -91.9678 ZZZ= -9.2692 XYY= 19.5025 XXY= -25.9118 XXZ= -24.5220 XZZ= -20.9595 YZZ= -11.2182 YYZ= -6.3858 XYZ= -5.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1255.1657 YYYY= -1668.8852 ZZZZ= -223.3680 XXXY= -38.7928 XXXZ= -19.2482 YYYX= 42.4554 YYYZ= -28.8513 ZZZX= 18.3019 ZZZY= 3.4844 XXYY= -448.6737 XXZZ= -280.3877 YYZZ= -288.3563 XXYZ= 24.7010 YYXZ= 6.0722 ZZXY= 7.7016 N-N= 9.819309548539D+02 E-N=-9.348292706368D+03 KE= 3.104487837480D+03 B after Tr= -0.009889 -0.143565 -0.078872 Rot= 0.999936 0.010961 0.001288 -0.002417 Ang= 1.29 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 Br,7,B10,6,A9,5,D8,0 H,7,B11,6,A10,5,D9,0 H,6,B12,7,A11,8,D10,0 C,5,B13,6,A12,7,D11,0 O,14,B14,5,A13,6,D12,0 H,14,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=1.44483759 B2=1.34430808 B3=1.37714225 B4=1.43270542 B5=1.35388314 B6=1.47328229 B7=1.41290553 B8=1.29575575 B9=0.97880147 B10=2.01319447 B11=1.09007498 B12=1.08328858 B13=1.50485504 B14=1.19924889 B15=1.10696575 B16=1.08485362 B17=1.08530144 B18=1.09099295 B19=1.09106774 A1=119.38501675 A2=128.45537447 A3=122.6994314 A4=120.5785385 A5=120.7926455 A6=118.32347525 A7=121.18829427 A8=110.53096601 A9=104.68276878 A10=114.27994597 A11=118.60035501 A12=119.78741891 A13=122.35752757 A14=115.69773384 A15=117.90854673 A16=105.37319928 A17=110.08692977 A18=110.14666902 D1=-1.55598721 D2=-178.85648393 D3=-1.109236 D4=-1.03566152 D5=-0.94846088 D6=-174.30220207 D7=-2.91275358 D8=-109.88795323 D9=136.88302386 D10=-176.96907494 D11=178.74473779 D12=-0.03970574 D13=179.91273799 D14=179.3723154 D15=-179.35184125 D16=-60.81660687 D17=62.06453842 1\1\GINC-COMPUTE-0-14\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\\ 3-​bromo-​4-​hydroxy-​5-​methoxy-benzaldehyde arenium\\1,1\C ,-0.0284547855,0.05414744,-0.0288260425\O,-0.0001679488,0.0609958879,1 .4157183855\C,1.1838297355,0.0741733741,2.0522245123\C,2.4488554175,0. 0533730997,1.5083512185\C,3.6361055917,0.0471795302,2.3102511408\C,3.5 549812178,0.0844463634,3.6611876982\C,2.2475381683,0.1550033134,4.3365 950551\C,1.059062437,0.0693827305,3.4596022921\O,-0.1007426538,-0.0219 82453,4.0301174318\H,-0.8132673812,-0.0352055582,3.3591584378\Br,2.173 8260682,2.0109540012,5.1131036031\H,2.1549610997,-0.4993594958,5.20348 73615\H,4.4528496144,0.0929111921,4.2672197392\C,4.9843413805,0.003804 1373,1.6431922799\O,6.0089759779,0.0014214098,2.2663424704\H,4.9716829 536,-0.0267287801,0.5367201081\H,2.5644293794,0.0329661615,0.429864506 4\H,-1.0803523228,0.0556422554,-0.296012402\H,0.4559540625,0.951183057 7,-0.4173370387\H,0.4517908774,-0.8484256355,-0.4098178452\\Version=EM 64L-G09RevD.01\State=1-A\HF=-3109.3241559\RMSD=3.176e-09\RMSF=3.404e-0 5\Dipole=-1.8170519,-1.0169874,-1.714407\Quadrupole=-4.3773534,-6.6681 49,11.0455024,2.2842574,5.6395022,3.3177057\PG=C01 [X(C8H8Br1O3)]\\@ ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 3 hours 28 minutes 59.0 seconds. File lengths (MBytes): RWF= 95 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Sun Aug 27 14:38:20 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-13362/152151/Gau-4545.chk" --------------------------------------------------------------- 3-​bromo-​4-​hydroxy-​5-​methoxy-benzaldehyde arenium --------------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0173206787,-0.0264752179,-0.0213022231 O,0,0.0109661579,-0.01962677,1.4232422049 C,0,1.1949638423,-0.0064492839,2.0597483317 C,0,2.4599895243,-0.0272495583,1.5158750379 C,0,3.6472396985,-0.0334431277,2.3177749602 C,0,3.5661153246,0.0038237054,3.6687115176 C,0,2.2586722751,0.0743806554,4.3441188745 C,0,1.0701965438,-0.0112399274,3.4671261115 O,0,-0.089608547,-0.1026051109,4.0376412512 H,0,-0.8021332744,-0.1158282161,3.3666822572 Br,0,2.1849601749,1.9303313432,5.1206274225 H,0,2.1660952065,-0.5799821537,5.2110111809 H,0,4.4639837212,0.0122885341,4.2747435586 C,0,4.9954754873,-0.0768185207,1.6507160993 O,0,6.0201100847,-0.0792012481,2.2738662898 H,0,4.9828170604,-0.1073514381,0.5442439275 H,0,2.5755634862,-0.0476564964,0.4373883258 H,0,-1.069218216,-0.0249804025,-0.2884885826 H,0,0.4670881693,0.8705603998,-0.4098132193 H,0,0.4629249842,-0.9290482935,-0.4022940258 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4448 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0853 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.091 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0911 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3443 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3771 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4129 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4327 calculate D2E/DX2 analytically ! ! R9 R(4,17) 1.0849 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3539 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.5049 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4733 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4795 calculate D2E/DX2 analytically ! ! R15 R(7,11) 2.0132 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.0901 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.2958 calculate D2E/DX2 analytically ! ! R18 R(9,10) 0.9788 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.1992 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.107 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 105.3732 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 110.0869 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 110.1467 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 109.9707 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 109.9858 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 111.124 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.385 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 128.4554 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 113.1925 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 118.3235 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 122.6994 calculate D2E/DX2 analytically ! ! A12 A(3,4,17) 119.3903 calculate D2E/DX2 analytically ! ! A13 A(5,4,17) 117.9085 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 120.5785 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 119.6337 calculate D2E/DX2 analytically ! ! A16 A(6,5,14) 119.7874 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 120.7926 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.582 calculate D2E/DX2 analytically ! ! A19 A(7,6,13) 118.6004 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 115.9991 calculate D2E/DX2 analytically ! ! A21 A(6,7,11) 104.6828 calculate D2E/DX2 analytically ! ! A22 A(6,7,12) 114.2799 calculate D2E/DX2 analytically ! ! A23 A(8,7,11) 104.6298 calculate D2E/DX2 analytically ! ! A24 A(8,7,12) 111.6194 calculate D2E/DX2 analytically ! ! A25 A(11,7,12) 104.0965 calculate D2E/DX2 analytically ! ! A26 A(3,8,7) 121.2861 calculate D2E/DX2 analytically ! ! A27 A(3,8,9) 121.1883 calculate D2E/DX2 analytically ! ! A28 A(7,8,9) 117.5229 calculate D2E/DX2 analytically ! ! A29 A(8,9,10) 110.531 calculate D2E/DX2 analytically ! ! A30 A(5,14,15) 122.3575 calculate D2E/DX2 analytically ! ! A31 A(5,14,16) 115.6977 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 121.9447 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) -179.3518 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,3) -60.8166 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) 62.0645 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -1.556 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) -179.5526 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -178.8565 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,17) 0.6551 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) -0.9485 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,17) 178.5631 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) -176.693 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 3.9157 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 5.0892 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) -174.3022 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) -1.1092 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,14) 179.11 calculate D2E/DX2 analytically ! ! D16 D(17,4,5,6) 179.3723 calculate D2E/DX2 analytically ! ! D17 D(17,4,5,14) -0.4084 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) -1.0357 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,13) -179.192 calculate D2E/DX2 analytically ! ! D20 D(14,5,6,7) 178.7447 calculate D2E/DX2 analytically ! ! D21 D(14,5,6,13) 0.5884 calculate D2E/DX2 analytically ! ! D22 D(4,5,14,15) 179.7428 calculate D2E/DX2 analytically ! ! D23 D(4,5,14,16) -0.3048 calculate D2E/DX2 analytically ! ! D24 D(6,5,14,15) -0.0397 calculate D2E/DX2 analytically ! ! D25 D(6,5,14,16) 179.9127 calculate D2E/DX2 analytically ! ! D26 D(5,6,7,8) 4.8387 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,11) -109.888 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,12) 136.883 calculate D2E/DX2 analytically ! ! D29 D(13,6,7,8) -176.9691 calculate D2E/DX2 analytically ! ! D30 D(13,6,7,11) 68.3042 calculate D2E/DX2 analytically ! ! D31 D(13,6,7,12) -44.9248 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,3) -6.9297 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) 172.4832 calculate D2E/DX2 analytically ! ! D34 D(11,7,8,3) 107.827 calculate D2E/DX2 analytically ! ! D35 D(11,7,8,9) -72.7601 calculate D2E/DX2 analytically ! ! D36 D(12,7,8,3) -140.1969 calculate D2E/DX2 analytically ! ! D37 D(12,7,8,9) 39.216 calculate D2E/DX2 analytically ! ! D38 D(3,8,9,10) -2.9128 calculate D2E/DX2 analytically ! ! D39 D(7,8,9,10) 177.6737 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 -0.017321 -0.026475 -0.021302 2 8 0 0.010966 -0.019627 1.423242 3 6 0 1.194964 -0.006449 2.059748 4 6 0 2.459990 -0.027250 1.515875 5 6 0 3.647240 -0.033443 2.317775 6 6 0 3.566115 0.003824 3.668712 7 6 0 2.258672 0.074381 4.344119 8 6 0 1.070197 -0.011240 3.467126 9 8 0 -0.089609 -0.102605 4.037641 10 1 0 -0.802133 -0.115828 3.366682 11 35 0 2.184960 1.930331 5.120627 12 1 0 2.166095 -0.579982 5.211011 13 1 0 4.463984 0.012289 4.274744 14 6 0 4.995475 -0.076819 1.650716 15 8 0 6.020110 -0.079201 2.273866 16 1 0 4.982817 -0.107351 0.544244 17 1 0 2.575563 -0.047656 0.437388 18 1 0 -1.069218 -0.024980 -0.288489 19 1 0 0.467088 0.870560 -0.409813 20 1 0 0.462925 -0.929048 -0.402294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444838 0.000000 3 C 2.408486 1.344308 0.000000 4 C 2.915473 2.450786 1.377142 0.000000 5 C 4.347451 3.744712 2.465961 1.432705 0.000000 6 C 5.143747 4.204969 2.865524 2.420575 1.353883 7 C 4.924146 3.686806 2.521182 2.837221 2.458824 8 C 3.654047 2.302064 1.412906 2.395655 2.821817 9 O 4.060301 2.617648 2.360388 3.586842 4.114214 10 H 3.478844 2.108873 2.389234 3.751637 4.572080 11 Br 5.926093 4.711607 3.755022 4.111205 3.721647 12 H 5.696558 4.393834 3.347013 3.747788 3.295954 13 H 6.208027 5.287858 3.948803 3.410119 2.121058 14 C 5.284535 4.990025 3.823107 2.539553 1.504855 15 O 6.459191 6.069343 4.830443 3.640290 2.373718 16 H 5.032669 5.049716 4.081025 2.704652 2.221405 17 H 2.633229 2.747700 2.130682 1.084854 2.164381 18 H 1.085301 2.024067 3.262067 3.963715 5.388660 19 H 1.090993 2.088198 2.719868 2.913073 4.286062 20 H 1.091068 2.088994 2.729235 2.912195 4.282609 6 7 8 9 10 6 C 0.000000 7 C 1.473282 0.000000 8 C 2.504091 1.479501 0.000000 9 O 3.675834 2.374800 1.295756 0.000000 10 H 4.380312 3.218710 1.877937 0.978801 0.000000 11 Br 2.779763 2.013194 2.783247 3.237183 4.023160 12 H 2.163232 1.090075 2.136726 2.587061 3.525247 13 H 1.083289 2.207276 3.488637 4.561208 5.345370 14 C 2.474243 3.842834 4.325675 5.617487 6.046348 15 O 2.823929 4.296271 5.092164 6.359254 6.909312 16 H 3.432448 4.679000 4.884780 6.159006 6.436760 17 H 3.380132 3.921461 3.383307 4.479730 4.471493 18 H 6.094799 5.704891 4.322259 4.436334 3.666042 19 H 5.195148 5.142329 4.021439 4.586591 4.104364 20 H 5.203184 5.173008 4.022880 4.549871 4.057941 11 12 13 14 15 11 Br 0.000000 12 H 2.512011 0.000000 13 H 3.096507 2.551014 0.000000 14 C 4.895705 4.575398 2.678795 0.000000 15 O 5.181761 4.871451 2.536417 1.199249 0.000000 16 H 5.737895 5.471382 3.768306 1.106966 2.017018 17 H 5.098797 4.820634 4.277268 2.707211 3.903658 18 H 6.608438 6.404668 7.172224 6.367394 7.538380 19 H 5.887272 6.048501 6.217465 5.064543 6.240211 20 H 6.453225 5.876379 6.226497 5.048283 6.226265 16 17 18 19 20 16 H 0.000000 17 H 2.410363 0.000000 18 H 6.109612 3.716429 0.000000 19 H 4.717875 2.450825 1.782400 0.000000 20 H 4.690474 2.438270 1.782625 1.799629 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 3.718436 -1.140566 -0.688831 2 8 0 2.443474 -1.506544 -0.116042 3 6 0 1.516267 -0.555573 0.091582 4 6 0 1.609322 0.797723 -0.146009 5 6 0 0.543661 1.709836 0.145646 6 6 0 -0.627000 1.260659 0.656323 7 6 0 -0.840608 -0.176126 0.902457 8 6 0 0.325410 -1.055225 0.664738 9 8 0 0.218457 -2.298848 1.012513 10 1 0 1.030285 -2.792244 0.776828 11 35 0 -2.190227 -0.735970 -0.482482 12 1 0 -1.326013 -0.400871 1.852265 13 1 0 -1.437466 1.948586 0.864689 14 6 0 0.727223 3.179049 -0.123252 15 8 0 -0.133297 3.984479 0.098077 16 1 0 1.710463 3.471743 -0.539115 17 1 0 2.524717 1.203212 -0.563788 18 1 0 4.276309 -2.068337 -0.765621 19 1 0 3.573783 -0.709574 -1.680591 20 1 0 4.240541 -0.444911 -0.030121 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6927053 0.5892545 0.3491469 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 981.9309548539 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= 1.44D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Initial guess from the checkpoint file: "/scratch/webmo-13362/152151/Gau-4545.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) = -3109.32415590 A.U. after 1 cycles NFock= 1 Conv=0.28D-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 0.27556851D+03 **** Warning!!: The smallest alpha delta epsilon is 0.98890853D-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= 2.79D+02 1.08D+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= 8.10D+01 1.65D+00. 60 vectors produced by pass 2 Test12= 3.09D-14 1.59D-09 XBig12= 8.80D-01 1.72D-01. 60 vectors produced by pass 3 Test12= 3.09D-14 1.59D-09 XBig12= 9.05D-03 1.06D-02. 60 vectors produced by pass 4 Test12= 3.09D-14 1.59D-09 XBig12= 3.03D-05 4.18D-04. 57 vectors produced by pass 5 Test12= 3.09D-14 1.59D-09 XBig12= 5.54D-08 2.06D-05. 26 vectors produced by pass 6 Test12= 3.09D-14 1.59D-09 XBig12= 8.65D-11 7.75D-07. 11 vectors produced by pass 7 Test12= 3.09D-14 1.59D-09 XBig12= 6.62D-12 5.40D-07. 8 vectors produced by pass 8 Test12= 3.09D-14 1.59D-09 XBig12= 6.09D-13 1.10D-07. 7 vectors produced by pass 9 Test12= 3.09D-14 1.59D-09 XBig12= 9.19D-15 1.33D-08. 3 vectors produced by pass 10 Test12= 3.09D-14 1.59D-09 XBig12= 6.80D-16 3.23D-09. 3 vectors produced by pass 11 Test12= 3.09D-14 1.59D-09 XBig12= 3.12D-15 7.23D-09. 3 vectors produced by pass 12 Test12= 3.09D-14 1.59D-09 XBig12= 5.43D-15 9.54D-09. 3 vectors produced by pass 13 Test12= 3.09D-14 1.59D-09 XBig12= 6.87D-15 1.03D-08. 3 vectors produced by pass 14 Test12= 3.09D-14 1.59D-09 XBig12= 4.77D-15 7.72D-09. 3 vectors produced by pass 15 Test12= 3.09D-14 1.59D-09 XBig12= 3.78D-15 6.94D-09. 3 vectors produced by pass 16 Test12= 3.09D-14 1.59D-09 XBig12= 2.99D-15 8.92D-09. 3 vectors produced by pass 17 Test12= 3.09D-14 1.59D-09 XBig12= 1.48D-15 5.81D-09. 3 vectors produced by pass 18 Test12= 3.09D-14 1.59D-09 XBig12= 3.37D-15 5.51D-09. 3 vectors produced by pass 19 Test12= 3.09D-14 1.59D-09 XBig12= 2.08D-15 5.30D-09. 3 vectors produced by pass 20 Test12= 3.09D-14 1.59D-09 XBig12= 2.73D-15 5.68D-09. 3 vectors produced by pass 21 Test12= 3.09D-14 1.59D-09 XBig12= 4.69D-15 7.34D-09. 3 vectors produced by pass 22 Test12= 3.09D-14 1.59D-09 XBig12= 1.61D-15 5.86D-09. 3 vectors produced by pass 23 Test12= 3.09D-14 1.59D-09 XBig12= 3.66D-15 7.49D-09. 3 vectors produced by pass 24 Test12= 3.09D-14 1.59D-09 XBig12= 6.83D-15 1.13D-08. 2 vectors produced by pass 25 Test12= 3.09D-14 1.59D-09 XBig12= 1.86D-15 5.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 456 with 63 vectors. Isotropic polarizability for W= 0.000000 127.57 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 -- -482.99360 -62.64730 -56.46817 -56.46277 -56.46273 Alpha occ. eigenvalues -- -19.39412 -19.35196 -19.27438 -10.49206 -10.44569 Alpha occ. eigenvalues -- -10.43704 -10.41514 -10.40609 -10.39108 -10.38826 Alpha occ. eigenvalues -- -10.37702 -8.86522 -6.69915 -6.68210 -6.68194 Alpha occ. eigenvalues -- -2.80865 -2.80401 -2.80389 -2.79036 -2.79035 Alpha occ. eigenvalues -- -1.32183 -1.26254 -1.20752 -1.07513 -0.99885 Alpha occ. eigenvalues -- -0.96854 -0.91795 -0.89732 -0.85194 -0.82190 Alpha occ. eigenvalues -- -0.78560 -0.75417 -0.71309 -0.69707 -0.67957 Alpha occ. eigenvalues -- -0.66877 -0.65177 -0.63134 -0.62373 -0.61141 Alpha occ. eigenvalues -- -0.60226 -0.58656 -0.57663 -0.56457 -0.55663 Alpha occ. eigenvalues -- -0.54263 -0.53349 -0.49185 -0.46231 -0.45533 Alpha occ. eigenvalues -- -0.41932 -0.41618 Alpha virt. eigenvalues -- -0.31729 -0.23201 -0.19149 -0.15080 -0.14311 Alpha virt. eigenvalues -- -0.12876 -0.11329 -0.09906 -0.09555 -0.08970 Alpha virt. eigenvalues -- -0.07898 -0.07564 -0.06812 -0.06605 -0.05664 Alpha virt. eigenvalues -- -0.05099 -0.04835 -0.04127 -0.03624 -0.03392 Alpha virt. eigenvalues -- -0.02756 -0.02163 -0.01777 -0.01229 -0.00868 Alpha virt. eigenvalues -- -0.00633 0.00189 0.00555 0.01685 0.02145 Alpha virt. eigenvalues -- 0.02468 0.02667 0.03088 0.03387 0.04067 Alpha virt. eigenvalues -- 0.04439 0.05209 0.06349 0.06611 0.07022 Alpha virt. eigenvalues -- 0.07424 0.07910 0.08868 0.09067 0.09327 Alpha virt. eigenvalues -- 0.09758 0.09986 0.11206 0.11537 0.12648 Alpha virt. eigenvalues -- 0.13300 0.13849 0.14697 0.14971 0.15470 Alpha virt. eigenvalues -- 0.15910 0.16264 0.16900 0.17924 0.18410 Alpha virt. eigenvalues -- 0.18894 0.19936 0.20645 0.21313 0.21657 Alpha virt. eigenvalues -- 0.22136 0.22715 0.23301 0.24104 0.25104 Alpha virt. eigenvalues -- 0.25993 0.26169 0.27458 0.28863 0.29696 Alpha virt. eigenvalues -- 0.30747 0.31230 0.31716 0.31803 0.32931 Alpha virt. eigenvalues -- 0.34784 0.35531 0.36190 0.37169 0.37497 Alpha virt. eigenvalues -- 0.38353 0.39497 0.40476 0.41188 0.41627 Alpha virt. eigenvalues -- 0.42169 0.43291 0.44153 0.45809 0.46305 Alpha virt. eigenvalues -- 0.47314 0.49036 0.49306 0.49434 0.50846 Alpha virt. eigenvalues -- 0.52009 0.53027 0.53853 0.54416 0.55560 Alpha virt. eigenvalues -- 0.56612 0.56936 0.57638 0.58644 0.59982 Alpha virt. eigenvalues -- 0.60394 0.61488 0.63091 0.64180 0.64631 Alpha virt. eigenvalues -- 0.66253 0.67025 0.68472 0.69205 0.70723 Alpha virt. eigenvalues -- 0.71568 0.73095 0.74995 0.76060 0.79642 Alpha virt. eigenvalues -- 0.80336 0.82241 0.83975 0.85391 0.85576 Alpha virt. eigenvalues -- 0.88586 0.89199 0.90817 0.91985 0.92429 Alpha virt. eigenvalues -- 0.94248 0.95509 0.97073 0.97192 0.98846 Alpha virt. eigenvalues -- 1.00353 1.01213 1.01492 1.01905 1.04692 Alpha virt. eigenvalues -- 1.05274 1.06053 1.06549 1.07354 1.11232 Alpha virt. eigenvalues -- 1.11824 1.14245 1.14906 1.16368 1.18173 Alpha virt. eigenvalues -- 1.18924 1.20211 1.21456 1.21869 1.27833 Alpha virt. eigenvalues -- 1.28192 1.28978 1.31670 1.33642 1.37144 Alpha virt. eigenvalues -- 1.40690 1.41623 1.42255 1.44859 1.48030 Alpha virt. eigenvalues -- 1.49156 1.50379 1.55526 1.56576 1.58716 Alpha virt. eigenvalues -- 1.60303 1.61746 1.63698 1.66589 1.67318 Alpha virt. eigenvalues -- 1.70167 1.71067 1.71563 1.72569 1.73094 Alpha virt. eigenvalues -- 1.74883 1.76831 1.78964 1.81791 1.82273 Alpha virt. eigenvalues -- 1.85031 1.87011 1.88155 1.88961 1.89976 Alpha virt. eigenvalues -- 1.92732 1.96506 1.97016 2.00492 2.01613 Alpha virt. eigenvalues -- 2.02545 2.06284 2.08007 2.11023 2.11552 Alpha virt. eigenvalues -- 2.14817 2.17558 2.20373 2.23030 2.23648 Alpha virt. eigenvalues -- 2.28557 2.34795 2.35347 2.38086 2.40155 Alpha virt. eigenvalues -- 2.42718 2.45837 2.46836 2.49925 2.51656 Alpha virt. eigenvalues -- 2.53025 2.55863 2.57949 2.62916 2.65185 Alpha virt. eigenvalues -- 2.69585 2.69774 2.72505 2.73186 2.74571 Alpha virt. eigenvalues -- 2.75788 2.80392 2.82110 2.83773 2.88635 Alpha virt. eigenvalues -- 2.90778 2.95582 2.96501 3.00188 3.00376 Alpha virt. eigenvalues -- 3.02845 3.05183 3.08609 3.09857 3.11444 Alpha virt. eigenvalues -- 3.13101 3.15841 3.17046 3.19855 3.21808 Alpha virt. eigenvalues -- 3.23666 3.24870 3.27045 3.27554 3.28176 Alpha virt. eigenvalues -- 3.29497 3.32078 3.33683 3.35088 3.35874 Alpha virt. eigenvalues -- 3.37959 3.39429 3.40532 3.41794 3.45057 Alpha virt. eigenvalues -- 3.47013 3.47359 3.49820 3.51744 3.55180 Alpha virt. eigenvalues -- 3.55583 3.58624 3.59528 3.68381 3.70380 Alpha virt. eigenvalues -- 3.72748 3.77105 3.81192 3.81850 3.84090 Alpha virt. eigenvalues -- 3.86532 3.89581 3.95298 4.01700 4.02662 Alpha virt. eigenvalues -- 4.08608 4.17942 4.22274 4.41973 4.52030 Alpha virt. eigenvalues -- 4.63810 4.79953 4.87003 4.89934 4.91983 Alpha virt. eigenvalues -- 5.10207 5.23991 5.44240 5.68548 5.88814 Alpha virt. eigenvalues -- 5.90196 6.06565 6.07529 6.14979 6.17143 Alpha virt. eigenvalues -- 6.22864 6.62509 6.64311 6.71024 6.71991 Alpha virt. eigenvalues -- 6.75196 6.80931 6.82031 6.86351 6.86698 Alpha virt. eigenvalues -- 6.89565 7.07010 7.08970 7.11243 7.11898 Alpha virt. eigenvalues -- 7.27815 7.35303 7.42524 7.45893 7.61016 Alpha virt. eigenvalues -- 23.56757 23.71531 23.75309 23.82008 23.85577 Alpha virt. eigenvalues -- 23.93075 23.98450 24.09439 47.94923 49.76785 Alpha virt. eigenvalues -- 49.85057 49.88294 289.62505 289.65246 289.82757 Alpha virt. eigenvalues -- 1020.79026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.842972 0.201748 0.016631 -0.138355 -0.052120 -0.013624 2 O 0.201748 8.541087 0.137271 0.221052 -0.022529 0.026731 3 C 0.016631 0.137271 13.859116 -1.744155 0.568272 -3.161835 4 C -0.138355 0.221052 -1.744155 10.465710 -1.194127 -0.742112 5 C -0.052120 -0.022529 0.568272 -1.194127 9.630958 -1.796667 6 C -0.013624 0.026731 -3.161835 -0.742112 -1.796667 11.944285 7 C 0.042900 -0.072113 3.327491 -0.992622 1.432820 -4.163506 8 C 0.027764 -0.375437 -6.298865 -0.587707 -1.382726 2.819328 9 O 0.003288 -0.018758 0.235071 -0.019298 -0.003455 -0.068077 10 H 0.000421 0.036849 -0.164742 -0.022399 0.000536 0.005139 11 Br -0.000228 -0.001347 0.043374 0.061929 0.067738 -0.046544 12 H -0.000012 -0.000615 -0.003676 -0.007432 0.012518 -0.070502 13 H 0.000077 0.000065 0.018397 0.045377 0.003759 0.346712 14 C -0.010542 -0.000761 -1.178452 0.441214 -1.588589 1.371701 15 O -0.000153 -0.000071 0.059436 -0.004800 0.070145 -0.231865 16 H 0.001174 -0.000066 0.109055 0.153636 -0.181506 -0.111361 17 H 0.001060 -0.010417 -0.019124 0.408934 -0.014987 -0.004224 18 H 0.405809 -0.031995 0.006695 0.005116 0.001770 -0.000041 19 H 0.410190 -0.038423 -0.000236 -0.011330 0.006873 0.000628 20 H 0.408884 -0.036374 -0.019707 0.006392 0.003308 -0.000650 7 8 9 10 11 12 1 C 0.042900 0.027764 0.003288 0.000421 -0.000228 -0.000012 2 O -0.072113 -0.375437 -0.018758 0.036849 -0.001347 -0.000615 3 C 3.327491 -6.298865 0.235071 -0.164742 0.043374 -0.003676 4 C -0.992622 -0.587707 -0.019298 -0.022399 0.061929 -0.007432 5 C 1.432820 -1.382726 -0.003455 0.000536 0.067738 0.012518 6 C -4.163506 2.819328 -0.068077 0.005139 -0.046544 -0.070502 7 C 11.190464 -4.545737 -0.042832 0.030049 0.089909 0.455468 8 C -4.545737 15.331639 0.122628 0.133158 -0.028564 -0.038660 9 O -0.042832 0.122628 7.800154 0.285524 -0.017597 -0.000525 10 H 0.030049 0.133158 0.285524 0.332523 -0.001405 0.000100 11 Br 0.089909 -0.028564 -0.017597 -0.001405 34.695476 -0.026080 12 H 0.455468 -0.038660 -0.000525 0.000100 -0.026080 0.471926 13 H -0.017249 -0.010079 -0.000299 0.000008 -0.001415 -0.003858 14 C -0.937888 0.790521 -0.006505 0.000909 -0.000344 0.000181 15 O 0.077087 -0.026465 -0.000005 0.000001 0.001566 0.000035 16 H 0.013432 -0.002155 -0.000020 0.000001 0.000703 0.000016 17 H 0.007758 -0.031240 -0.000016 -0.000005 -0.000115 0.000058 18 H 0.000972 -0.010711 0.000300 0.000015 -0.000013 0.000000 19 H 0.003418 0.000995 0.000236 -0.000061 -0.000023 -0.000001 20 H -0.001830 0.009742 0.000066 0.000063 0.000046 -0.000003 13 14 15 16 17 18 1 C 0.000077 -0.010542 -0.000153 0.001174 0.001060 0.405809 2 O 0.000065 -0.000761 -0.000071 -0.000066 -0.010417 -0.031995 3 C 0.018397 -1.178452 0.059436 0.109055 -0.019124 0.006695 4 C 0.045377 0.441214 -0.004800 0.153636 0.408934 0.005116 5 C 0.003759 -1.588589 0.070145 -0.181506 -0.014987 0.001770 6 C 0.346712 1.371701 -0.231865 -0.111361 -0.004224 -0.000041 7 C -0.017249 -0.937888 0.077087 0.013432 0.007758 0.000972 8 C -0.010079 0.790521 -0.026465 -0.002155 -0.031240 -0.010711 9 O -0.000299 -0.006505 -0.000005 -0.000020 -0.000016 0.000300 10 H 0.000008 0.000909 0.000001 0.000001 -0.000005 0.000015 11 Br -0.001415 -0.000344 0.001566 0.000703 -0.000115 -0.000013 12 H -0.003858 0.000181 0.000035 0.000016 0.000058 0.000000 13 H 0.454865 -0.038267 0.013081 0.000886 -0.000107 0.000000 14 C -0.038267 6.255268 0.382874 0.344202 -0.006558 -0.000282 15 O 0.013081 0.382874 8.036480 -0.049946 0.000396 0.000000 16 H 0.000886 0.344202 -0.049946 0.591834 0.009776 0.000001 17 H -0.000107 -0.006558 0.000396 0.009776 0.504318 -0.000101 18 H 0.000000 -0.000282 0.000000 0.000001 -0.000101 0.477786 19 H 0.000000 0.000232 0.000001 0.000004 0.000518 -0.018560 20 H 0.000001 0.002411 -0.000002 0.000010 0.000229 -0.018894 19 20 1 C 0.410190 0.408884 2 O -0.038423 -0.036374 3 C -0.000236 -0.019707 4 C -0.011330 0.006392 5 C 0.006873 0.003308 6 C 0.000628 -0.000650 7 C 0.003418 -0.001830 8 C 0.000995 0.009742 9 O 0.000236 0.000066 10 H -0.000061 0.000063 11 Br -0.000023 0.000046 12 H -0.000001 -0.000003 13 H 0.000000 0.000001 14 C 0.000232 0.002411 15 O 0.000001 -0.000002 16 H 0.000004 0.000010 17 H 0.000518 0.000229 18 H -0.018560 -0.018894 19 H 0.514404 -0.038327 20 H -0.038327 0.517023 Mulliken charges: 1 1 C -0.147884 2 O -0.555898 3 C 0.209983 4 C -0.345022 5 C 0.438010 6 C -0.103516 7 C 0.102010 8 C 0.102574 9 O -0.269880 10 H 0.363316 11 Br 0.162935 12 H 0.211064 13 H 0.188044 14 C 0.178675 15 O -0.327792 16 H 0.120326 17 H 0.153846 18 H 0.182133 19 H 0.169463 20 H 0.167614 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.371327 2 O -0.555898 3 C 0.209983 4 C -0.191176 5 C 0.438010 6 C 0.084528 7 C 0.313073 8 C 0.102574 9 O 0.093436 11 Br 0.162935 14 C 0.299001 15 O -0.327792 APT charges: 1 1 C 0.498576 2 O -0.867492 3 C 0.234554 4 C 0.269157 5 C -0.333451 6 C 0.066031 7 C -0.041461 8 C 0.837534 9 O -0.749762 10 H 0.415986 11 Br 0.017398 12 H 0.118811 13 H 0.130479 14 C 0.883525 15 O -0.610539 16 H -0.033744 17 H 0.107094 18 H 0.056682 19 H 0.000225 20 H 0.000396 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.555878 2 O -0.867492 3 C 0.234554 4 C 0.376251 5 C -0.333451 6 C 0.196510 7 C 0.077350 8 C 0.837534 9 O -0.333775 11 Br 0.017398 14 C 0.849782 15 O -0.610539 Electronic spatial extent (au): = 2957.4775 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.2029 Y= -2.8199 Z= 0.7566 Tot= 6.8557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.1970 YY= -74.3325 ZZ= -73.8948 XY= -0.8328 XZ= -5.2703 YZ= -1.5471 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.2778 YY= -8.8577 ZZ= -8.4201 XY= -0.8328 XZ= -5.2703 YZ= -1.5471 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.0485 YYY= -91.9679 ZZZ= -9.2692 XYY= 19.5025 XXY= -25.9118 XXZ= -24.5220 XZZ= -20.9595 YZZ= -11.2182 YYZ= -6.3858 XYZ= -5.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1255.1658 YYYY= -1668.8855 ZZZZ= -223.3680 XXXY= -38.7928 XXXZ= -19.2482 YYYX= 42.4555 YYYZ= -28.8513 ZZZX= 18.3019 ZZZY= 3.4844 XXYY= -448.6737 XXZZ= -280.3877 YYZZ= -288.3563 XXYZ= 24.7010 YYXZ= 6.0722 ZZXY= 7.7016 N-N= 9.819309548539D+02 E-N=-9.348292703928D+03 KE= 3.104487837135D+03 Exact polarizability: 148.971 -0.668 151.475 -6.423 -3.933 82.257 Approx polarizability: 234.773 2.440 262.580 -7.409 -12.472 141.861 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 --- -1.7651 -0.0093 -0.0061 -0.0035 7.0272 9.2839 Low frequencies --- 48.3861 67.3502 90.1649 Diagonal vibrational polarizability: 54.3464539 29.4166509 56.4120724 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 -- 48.3843 67.3443 90.1609 Red. masses -- 6.2735 10.6670 3.9519 Frc consts -- 0.0087 0.0285 0.0189 IR Inten -- 3.2675 3.6710 0.7135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.09 -0.27 0.00 0.00 -0.06 0.08 0.02 0.21 2 8 -0.11 -0.03 -0.02 0.02 -0.04 -0.03 -0.05 -0.04 -0.12 3 6 -0.08 -0.01 0.03 0.02 -0.05 0.06 -0.05 -0.04 -0.10 4 6 -0.08 -0.01 -0.01 0.02 -0.03 0.15 -0.09 -0.05 -0.18 5 6 -0.05 0.00 0.03 0.01 -0.06 0.16 -0.06 -0.05 -0.08 6 6 -0.04 0.02 0.08 0.03 -0.09 0.20 0.01 -0.04 0.07 7 6 -0.04 0.03 0.10 0.04 -0.10 0.12 0.02 -0.04 0.07 8 6 -0.04 0.03 0.15 0.02 -0.09 0.02 0.00 -0.03 0.01 9 8 -0.01 0.06 0.27 0.00 -0.13 -0.12 0.04 -0.02 0.07 10 1 -0.03 0.04 0.24 -0.01 -0.12 -0.18 0.03 -0.02 0.03 11 35 0.13 0.00 -0.07 0.06 0.15 0.01 0.04 0.07 0.00 12 1 -0.14 0.02 0.05 0.02 -0.20 0.09 0.00 -0.08 0.05 13 1 -0.03 0.03 0.09 0.02 -0.11 0.22 0.03 -0.03 0.16 14 6 -0.05 0.00 0.01 -0.10 -0.07 0.05 -0.11 -0.05 -0.13 15 8 -0.02 0.01 0.07 -0.34 -0.18 -0.45 -0.04 -0.05 0.12 16 1 -0.07 -0.02 -0.05 0.03 0.03 0.44 -0.23 -0.06 -0.41 17 1 -0.10 -0.03 -0.08 0.03 0.00 0.19 -0.14 -0.06 -0.30 18 1 -0.24 -0.10 -0.32 -0.02 0.00 -0.16 0.14 0.05 0.34 19 1 -0.38 -0.13 -0.26 -0.05 0.07 -0.02 0.32 0.03 0.17 20 1 -0.07 -0.07 -0.40 0.03 -0.06 -0.03 -0.12 0.04 0.35 4 5 6 A A A Frequencies -- 111.9847 152.9459 159.2845 Red. masses -- 4.3433 6.3484 4.4555 Frc consts -- 0.0321 0.0875 0.0666 IR Inten -- 9.6585 4.8171 5.6000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.13 0.08 -0.05 -0.03 -0.02 0.33 -0.05 2 8 0.16 0.03 0.27 0.07 -0.03 -0.05 0.06 0.05 -0.02 3 6 0.08 -0.01 0.11 0.05 -0.03 -0.08 -0.04 -0.06 0.02 4 6 0.01 -0.02 -0.02 0.07 -0.02 -0.04 -0.08 -0.06 0.02 5 6 -0.02 -0.04 -0.08 0.06 -0.03 -0.03 -0.05 -0.06 0.04 6 6 0.01 -0.05 -0.03 0.03 -0.05 -0.12 -0.04 -0.06 0.07 7 6 0.02 -0.05 -0.02 0.03 -0.04 -0.10 -0.03 -0.08 0.03 8 6 0.04 -0.04 0.01 0.08 0.00 0.01 -0.01 -0.08 0.05 9 8 0.03 -0.05 -0.04 0.21 0.07 0.33 0.02 -0.07 0.11 10 1 0.06 -0.03 0.01 0.25 0.09 0.43 0.01 -0.09 0.13 11 35 -0.03 0.06 -0.01 -0.11 0.04 -0.04 -0.03 0.01 -0.02 12 1 0.02 -0.05 -0.02 0.03 -0.01 -0.09 -0.05 -0.12 0.01 13 1 0.00 -0.06 -0.02 0.01 -0.05 -0.17 -0.05 -0.08 0.10 14 6 -0.10 -0.05 -0.16 0.03 0.01 0.19 0.10 -0.10 -0.02 15 8 -0.03 -0.05 0.14 -0.13 -0.11 0.03 0.22 0.04 -0.10 16 1 -0.25 -0.05 -0.50 0.13 0.16 0.54 0.16 -0.26 0.00 17 1 -0.01 -0.02 -0.07 0.10 0.00 0.04 -0.10 -0.04 0.00 18 1 0.04 0.01 -0.03 0.06 -0.07 -0.05 0.17 0.45 -0.10 19 1 -0.29 -0.27 -0.20 0.10 -0.03 -0.03 -0.14 0.34 -0.03 20 1 0.10 0.19 -0.43 0.10 -0.08 -0.02 -0.15 0.41 -0.03 7 8 9 A A A Frequencies -- 197.7646 230.5200 249.7687 Red. masses -- 1.3122 4.6901 2.0577 Frc consts -- 0.0302 0.1468 0.0756 IR Inten -- 0.4853 3.0026 0.3818 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.05 -0.22 0.02 0.00 0.02 -0.02 2 8 0.01 0.01 0.04 -0.03 0.04 0.00 -0.03 -0.02 -0.12 3 6 -0.02 0.00 -0.03 0.01 0.08 -0.01 0.02 0.00 0.01 4 6 -0.04 -0.01 -0.09 -0.06 0.08 0.04 0.09 0.02 0.17 5 6 -0.02 0.00 -0.02 -0.10 0.03 0.13 0.07 0.02 0.11 6 6 0.00 0.01 0.03 -0.06 -0.04 0.18 0.03 0.01 0.00 7 6 0.00 0.00 0.01 -0.02 -0.09 0.05 0.00 0.02 -0.01 8 6 -0.01 0.00 -0.01 0.04 0.01 0.00 0.00 0.01 0.01 9 8 0.00 0.00 -0.02 0.25 -0.01 -0.03 -0.01 0.02 0.03 10 1 0.00 0.01 -0.03 0.35 0.16 -0.10 -0.02 -0.01 0.04 11 35 0.01 0.00 0.00 -0.04 -0.01 -0.03 -0.02 -0.01 -0.01 12 1 0.00 -0.01 0.00 -0.04 -0.21 0.02 -0.01 0.02 -0.02 13 1 0.02 0.01 0.09 -0.09 -0.09 0.25 0.00 0.01 -0.11 14 6 0.03 0.02 0.09 -0.04 0.00 -0.05 -0.03 -0.01 -0.10 15 8 0.00 0.01 -0.03 0.12 0.17 -0.08 -0.01 -0.02 0.02 16 1 0.11 0.03 0.29 -0.05 -0.20 -0.23 -0.16 -0.02 -0.41 17 1 -0.07 -0.02 -0.16 -0.10 0.15 0.01 0.12 0.02 0.24 18 1 0.18 0.05 0.50 -0.13 -0.33 0.10 0.20 0.10 0.43 19 1 0.01 -0.50 -0.21 0.15 -0.26 -0.02 0.09 -0.37 -0.20 20 1 -0.19 0.38 -0.27 0.15 -0.27 -0.01 -0.24 0.35 -0.18 10 11 12 A A A Frequencies -- 301.4677 336.6962 376.4583 Red. masses -- 4.5423 4.6625 7.6210 Frc consts -- 0.2432 0.3114 0.6364 IR Inten -- 1.8634 8.9859 4.3695 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.01 0.27 -0.10 -0.09 0.06 -0.02 -0.02 2 8 0.06 0.01 0.05 0.18 0.04 -0.08 0.03 0.11 0.03 3 6 0.04 0.01 -0.01 0.07 -0.06 -0.04 0.00 0.09 -0.14 4 6 0.03 -0.03 -0.16 -0.09 0.00 0.04 0.01 0.05 0.05 5 6 0.14 0.02 0.13 -0.11 0.01 0.03 -0.12 -0.16 0.04 6 6 0.19 0.10 0.31 -0.10 -0.01 0.03 -0.18 0.03 0.04 7 6 0.02 0.08 0.04 0.02 -0.02 -0.03 -0.13 0.07 0.03 8 6 0.00 0.06 0.01 0.03 -0.03 -0.04 -0.06 0.20 -0.14 9 8 -0.09 0.08 0.02 -0.26 0.02 0.11 0.01 0.26 -0.05 10 1 -0.14 0.00 0.04 -0.41 -0.26 0.22 0.01 0.26 -0.07 11 35 -0.06 -0.05 -0.05 0.01 0.00 0.01 0.02 0.01 0.02 12 1 -0.03 -0.04 -0.02 0.06 -0.10 -0.02 -0.03 -0.07 0.04 13 1 0.32 0.19 0.52 -0.14 -0.07 0.06 -0.11 0.12 -0.02 14 6 0.03 0.01 -0.03 -0.06 0.03 0.02 0.06 -0.35 0.01 15 8 -0.05 -0.08 -0.02 0.01 0.12 -0.02 0.10 -0.33 0.01 16 1 -0.08 0.06 -0.23 -0.04 -0.06 0.02 0.09 -0.43 0.02 17 1 -0.05 -0.07 -0.39 -0.09 0.06 0.08 0.02 0.25 0.27 18 1 -0.01 0.02 -0.19 0.13 -0.19 -0.02 -0.04 -0.09 0.02 19 1 -0.02 0.17 0.06 0.35 -0.15 -0.12 0.08 -0.06 -0.03 20 1 0.11 -0.08 0.05 0.35 -0.14 -0.12 0.14 -0.04 -0.06 13 14 15 A A A Frequencies -- 394.5025 491.1227 508.2492 Red. masses -- 5.8931 3.3767 5.8941 Frc consts -- 0.5404 0.4799 0.8971 IR Inten -- 1.5977 0.5809 4.1878 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 -0.04 -0.03 0.00 0.01 0.10 -0.05 -0.03 2 8 -0.03 0.03 -0.19 -0.01 -0.03 0.01 -0.02 0.35 -0.01 3 6 0.15 0.09 0.35 0.03 0.00 0.05 -0.22 0.07 -0.04 4 6 -0.03 0.01 -0.06 -0.08 -0.02 -0.12 -0.08 0.04 -0.01 5 6 -0.04 -0.04 -0.08 0.07 0.03 0.31 0.13 0.09 0.06 6 6 -0.06 0.01 -0.07 -0.07 -0.02 -0.09 0.08 0.03 -0.07 7 6 -0.01 0.05 0.11 -0.05 -0.04 -0.23 -0.05 0.01 0.02 8 6 0.13 0.09 0.35 0.02 0.01 -0.01 -0.14 -0.15 0.04 9 8 -0.03 -0.02 -0.10 0.00 0.02 -0.02 0.00 -0.21 0.05 10 1 -0.02 0.00 -0.15 0.10 0.07 0.26 0.07 -0.08 -0.01 11 35 -0.03 0.00 -0.03 0.02 0.01 0.03 0.01 0.00 0.00 12 1 -0.16 0.16 0.06 0.02 0.01 -0.17 -0.12 0.20 0.02 13 1 -0.05 0.04 -0.13 -0.19 -0.09 -0.34 0.06 0.03 -0.18 14 6 0.04 -0.07 0.03 0.00 -0.03 0.03 0.13 0.02 -0.04 15 8 0.02 -0.09 0.01 0.00 -0.01 -0.03 0.00 -0.15 0.01 16 1 0.11 -0.05 0.21 -0.12 -0.10 -0.29 0.05 0.11 -0.16 17 1 -0.22 -0.03 -0.54 -0.27 -0.04 -0.58 0.00 -0.16 -0.02 18 1 0.04 -0.06 0.09 -0.01 0.01 -0.05 -0.27 -0.28 0.13 19 1 0.25 -0.07 -0.08 -0.04 0.04 0.03 0.31 -0.15 -0.10 20 1 0.02 -0.02 0.01 -0.04 -0.02 0.04 0.35 -0.17 -0.10 16 17 18 A A A Frequencies -- 541.5252 602.5027 637.5005 Red. masses -- 5.3231 4.0376 5.1461 Frc consts -- 0.9197 0.8635 1.2322 IR Inten -- 22.4346 18.6334 13.0947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.02 0.06 0.01 0.01 0.00 -0.12 -0.03 0.05 2 8 -0.12 0.15 -0.02 0.03 0.00 0.07 -0.02 -0.03 0.04 3 6 0.05 0.19 0.05 -0.04 0.00 -0.20 0.02 0.00 -0.09 4 6 0.13 0.18 -0.06 0.10 0.01 -0.09 -0.19 0.08 0.05 5 6 0.01 -0.04 -0.07 0.10 -0.05 0.15 -0.08 0.15 0.06 6 6 0.12 -0.25 0.02 -0.02 -0.12 -0.15 -0.11 0.12 -0.02 7 6 0.12 -0.22 -0.07 0.04 -0.01 0.32 0.37 0.08 0.02 8 6 0.09 0.00 -0.06 0.02 0.05 0.09 0.21 -0.04 -0.01 9 8 -0.16 0.05 0.06 -0.03 0.03 -0.02 -0.01 -0.05 0.03 10 1 -0.26 -0.20 0.29 -0.22 -0.09 -0.39 -0.27 -0.32 -0.26 11 35 0.00 0.00 0.00 -0.02 0.00 -0.02 -0.02 -0.01 -0.02 12 1 0.18 -0.32 -0.07 -0.02 0.07 0.30 0.37 0.01 0.00 13 1 0.09 -0.33 0.15 -0.13 -0.12 -0.58 -0.30 -0.11 -0.01 14 6 -0.03 -0.06 0.01 -0.06 -0.01 0.05 0.11 0.00 -0.04 15 8 0.04 0.01 -0.01 0.00 0.08 -0.02 0.01 -0.14 0.02 16 1 0.02 -0.11 0.07 -0.09 -0.08 -0.08 0.09 0.04 -0.08 17 1 0.12 0.20 -0.08 0.06 0.02 -0.15 -0.23 0.19 0.06 18 1 -0.23 -0.07 0.12 0.01 0.01 -0.04 -0.05 0.02 0.01 19 1 -0.04 -0.05 0.03 -0.04 0.03 0.02 -0.14 0.00 0.07 20 1 -0.09 -0.04 0.03 0.04 0.00 -0.01 -0.13 -0.01 0.05 19 20 21 A A A Frequencies -- 690.9553 768.3085 776.5433 Red. masses -- 1.2716 4.2680 5.2002 Frc consts -- 0.3577 1.4844 1.8476 IR Inten -- 77.0361 23.5436 55.3543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.06 0.00 -0.02 2 8 0.00 -0.01 -0.01 0.02 0.00 0.04 0.02 -0.12 0.02 3 6 0.00 0.00 0.01 -0.08 -0.03 -0.28 -0.01 0.02 -0.04 4 6 -0.01 0.00 0.01 0.04 0.04 0.03 -0.05 0.08 0.02 5 6 0.00 0.01 0.00 -0.02 0.00 -0.02 -0.02 0.13 -0.01 6 6 -0.01 0.01 0.00 0.01 0.01 0.03 -0.04 -0.13 0.03 7 6 0.05 0.02 0.11 -0.04 -0.01 -0.16 -0.20 -0.24 0.07 8 6 -0.02 -0.01 -0.05 0.17 0.06 0.35 0.01 0.06 0.05 9 8 -0.03 -0.01 -0.05 -0.06 -0.06 -0.10 -0.03 0.08 -0.02 10 1 0.37 0.21 0.86 0.20 0.06 0.54 -0.05 0.05 -0.02 11 35 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 12 1 0.10 -0.02 0.12 -0.27 0.12 -0.25 -0.18 -0.36 0.05 13 1 -0.07 -0.02 -0.14 0.11 0.05 0.27 -0.18 -0.27 -0.05 14 6 0.01 0.01 -0.01 -0.03 -0.04 0.02 0.27 0.26 -0.14 15 8 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.02 -0.14 0.03 16 1 0.02 0.02 0.03 -0.03 -0.08 -0.02 0.22 0.49 -0.11 17 1 -0.04 -0.01 -0.07 0.13 0.13 0.30 -0.06 0.10 0.01 18 1 0.00 0.00 -0.01 0.00 0.01 -0.01 0.17 0.07 -0.08 19 1 -0.01 0.00 0.00 -0.05 0.00 0.02 -0.03 0.04 0.01 20 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 0.04 0.00 22 23 24 A A A Frequencies -- 799.1971 891.2820 917.5860 Red. masses -- 5.2309 1.6198 3.2643 Frc consts -- 1.9685 0.7581 1.6193 IR Inten -- 1.0940 17.1385 21.0393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.06 -0.01 0.03 0.18 0.03 -0.08 2 8 0.03 -0.12 0.00 0.02 0.06 -0.01 -0.08 -0.13 0.06 3 6 0.14 0.14 -0.04 0.02 -0.03 -0.04 -0.11 0.06 -0.01 4 6 0.21 0.26 -0.13 0.05 -0.05 0.05 -0.05 0.14 0.09 5 6 -0.04 0.04 0.01 0.00 -0.04 -0.04 -0.02 0.09 -0.04 6 6 -0.12 0.16 0.03 0.00 0.08 0.13 0.17 -0.06 0.06 7 6 -0.18 0.05 0.05 -0.02 -0.02 -0.03 0.08 0.03 -0.06 8 6 -0.03 -0.13 -0.06 0.04 0.00 0.00 -0.09 0.01 0.03 9 8 -0.02 -0.23 0.09 0.00 0.00 0.00 -0.01 0.00 0.01 10 1 -0.06 -0.29 0.07 -0.06 -0.09 -0.03 0.07 0.18 -0.16 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.21 0.04 0.03 -0.09 -0.29 -0.13 -0.07 0.14 -0.12 13 1 -0.06 0.28 -0.11 -0.26 0.04 -0.73 -0.10 -0.24 -0.44 14 6 -0.01 -0.05 0.01 -0.02 0.01 -0.06 -0.08 -0.10 -0.02 15 8 0.02 -0.03 0.00 0.00 0.01 0.02 0.03 -0.01 0.01 16 1 0.01 -0.08 0.02 0.11 0.09 0.29 0.08 -0.17 0.30 17 1 0.09 0.53 -0.15 -0.07 -0.13 -0.29 -0.24 0.10 -0.38 18 1 0.17 0.10 -0.09 -0.11 -0.04 0.04 0.26 0.08 -0.13 19 1 -0.12 0.05 0.05 0.00 -0.02 0.01 0.02 0.07 -0.03 20 1 -0.13 0.05 0.04 -0.01 -0.03 0.01 0.03 0.06 -0.01 25 26 27 A A A Frequencies -- 959.1951 1012.0046 1022.8364 Red. masses -- 1.4492 3.4467 1.8999 Frc consts -- 0.7856 2.0798 1.1711 IR Inten -- 4.9263 58.0967 5.7678 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 0.15 0.06 -0.07 -0.03 -0.01 0.01 2 8 0.02 0.01 0.00 -0.15 -0.01 0.07 0.03 0.00 -0.01 3 6 -0.01 -0.02 -0.06 -0.09 0.01 0.02 0.01 0.00 -0.01 4 6 0.06 0.01 0.15 0.21 -0.05 -0.05 -0.03 0.02 0.05 5 6 -0.01 -0.01 -0.02 -0.03 -0.07 -0.02 -0.04 0.00 -0.12 6 6 -0.03 -0.01 -0.06 -0.20 0.07 0.03 0.06 0.00 0.04 7 6 -0.02 0.00 0.01 0.16 -0.02 -0.04 -0.02 0.00 0.01 8 6 0.00 -0.01 -0.02 -0.05 0.01 0.03 0.01 0.00 -0.01 9 8 0.00 0.00 0.01 -0.01 -0.02 0.01 0.00 0.01 0.00 10 1 -0.02 -0.03 -0.01 0.08 0.16 -0.08 -0.02 -0.03 0.00 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 0.10 0.08 0.01 -0.48 -0.23 -0.06 0.00 -0.01 13 1 0.16 0.05 0.45 -0.29 -0.09 0.20 -0.03 0.00 -0.34 14 6 0.00 0.01 -0.01 0.06 0.06 0.06 0.07 0.01 0.21 15 8 0.00 0.00 0.00 -0.02 0.00 -0.02 -0.02 -0.01 -0.05 16 1 0.02 0.02 0.03 -0.11 0.08 -0.35 -0.32 -0.15 -0.80 17 1 -0.31 -0.11 -0.78 0.24 -0.25 -0.20 -0.12 0.02 -0.13 18 1 -0.03 -0.01 -0.01 0.01 -0.03 0.00 0.01 0.01 -0.01 19 1 0.00 0.00 0.01 0.11 0.01 -0.08 -0.02 0.00 0.01 20 1 -0.02 -0.01 0.01 0.13 0.02 -0.03 -0.03 0.00 0.01 28 29 30 A A A Frequencies -- 1068.1790 1079.1572 1126.1274 Red. masses -- 1.5963 1.4360 2.9725 Frc consts -- 1.0731 0.9853 2.2210 IR Inten -- 45.0553 11.3003 93.7278 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.03 -0.02 0.00 0.01 -0.09 -0.03 0.04 2 8 -0.07 -0.01 0.03 0.03 0.01 -0.01 0.14 -0.01 -0.05 3 6 -0.03 0.01 0.00 0.01 -0.01 -0.01 -0.06 -0.02 0.02 4 6 -0.02 0.00 0.01 0.07 -0.01 -0.03 0.08 0.00 -0.03 5 6 0.03 0.02 -0.02 -0.05 -0.03 0.00 -0.01 0.28 -0.03 6 6 0.01 0.10 0.00 -0.02 -0.06 0.09 -0.01 0.08 -0.02 7 6 -0.08 -0.12 -0.01 -0.01 0.06 -0.07 0.01 -0.10 0.01 8 6 0.07 0.00 0.02 -0.05 0.01 0.04 -0.08 0.00 0.05 9 8 0.00 0.01 -0.01 -0.01 -0.02 0.01 -0.01 0.03 0.00 10 1 -0.09 -0.15 0.05 0.06 0.12 -0.08 0.09 0.23 -0.12 11 35 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.75 -0.06 0.45 0.51 0.57 0.35 0.10 -0.26 0.03 13 1 0.16 0.32 -0.12 -0.30 -0.35 -0.05 -0.26 -0.27 0.17 14 6 -0.02 -0.03 0.02 0.03 0.04 -0.01 -0.06 -0.12 0.04 15 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 16 1 -0.03 -0.04 0.01 0.02 0.06 -0.03 -0.01 -0.29 0.04 17 1 0.01 -0.08 0.02 0.07 0.02 0.00 0.33 -0.56 -0.04 18 1 0.01 -0.01 0.00 -0.02 0.00 0.01 0.03 0.04 -0.02 19 1 0.03 0.01 -0.03 0.00 -0.01 0.00 -0.01 -0.02 0.03 20 1 0.04 0.01 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 0.00 31 32 33 A A A Frequencies -- 1167.8393 1169.4229 1211.4507 Red. masses -- 1.2645 1.5651 1.3648 Frc consts -- 1.0161 1.2611 1.1802 IR Inten -- 4.8478 129.0896 49.1436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.12 -0.02 -0.06 0.05 0.05 -0.13 0.00 2 8 0.03 0.01 0.05 0.07 0.02 -0.04 -0.03 0.07 0.00 3 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.04 0.00 4 6 0.00 0.01 0.00 -0.02 0.04 0.00 0.00 -0.03 0.01 5 6 0.00 -0.01 0.00 0.02 -0.09 0.01 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 0.00 0.01 7 6 0.01 0.00 0.00 0.06 -0.03 -0.03 -0.01 0.01 0.00 8 6 -0.01 0.00 0.01 -0.09 0.03 0.06 0.03 -0.02 -0.01 9 8 -0.01 -0.01 0.00 -0.04 -0.03 0.02 0.01 0.01 -0.01 10 1 0.04 0.08 -0.02 0.22 0.49 -0.24 -0.07 -0.15 0.07 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.04 -0.06 0.00 0.29 -0.38 0.01 -0.06 0.11 0.00 13 1 0.03 0.04 -0.01 0.18 0.25 -0.06 -0.05 -0.05 0.01 14 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 -0.01 0.08 -0.01 0.00 0.01 0.00 17 1 -0.01 0.05 0.02 -0.15 0.32 0.01 0.09 -0.27 0.00 18 1 0.15 0.06 0.24 0.18 0.08 -0.15 0.60 0.22 -0.28 19 1 0.58 0.26 -0.09 -0.25 0.01 0.11 -0.33 0.19 0.20 20 1 -0.51 -0.19 0.41 -0.06 0.08 -0.06 -0.38 0.17 0.02 34 35 36 A A A Frequencies -- 1286.5500 1317.7154 1328.8628 Red. masses -- 2.3522 1.9667 1.6788 Frc consts -- 2.2940 2.0120 1.7467 IR Inten -- 168.6098 109.4240 3.1644 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.02 0.02 0.03 -0.01 0.00 0.01 0.00 2 8 -0.11 0.08 0.03 -0.06 0.01 0.02 0.00 0.00 0.00 3 6 0.19 -0.10 -0.06 0.14 0.04 -0.06 0.02 0.02 -0.01 4 6 0.00 -0.11 0.01 -0.02 -0.03 0.01 0.02 -0.01 0.00 5 6 0.04 0.09 -0.03 -0.10 0.06 0.03 -0.04 -0.01 0.02 6 6 0.06 0.08 -0.04 0.02 -0.10 0.00 -0.03 0.06 0.02 7 6 -0.04 -0.06 0.03 -0.03 0.07 0.00 0.08 -0.18 0.01 8 6 -0.02 0.01 0.01 0.05 0.04 -0.02 -0.01 -0.08 -0.01 9 8 -0.03 -0.02 0.01 -0.05 -0.08 0.04 -0.03 0.06 0.00 10 1 0.13 0.28 -0.13 0.22 0.43 -0.20 0.11 0.30 -0.11 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.06 -0.03 0.03 0.06 -0.15 0.00 -0.35 0.73 -0.01 13 1 -0.30 -0.41 0.18 0.30 0.28 -0.15 0.16 0.35 -0.13 14 6 -0.02 -0.04 0.01 0.02 0.03 -0.01 0.01 0.00 0.00 15 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 16 1 -0.02 -0.03 0.01 0.09 -0.22 -0.01 0.00 0.03 0.00 17 1 -0.28 0.55 0.03 0.20 -0.57 0.00 0.03 -0.04 -0.01 18 1 -0.08 -0.08 0.05 -0.09 -0.04 0.04 -0.04 -0.02 0.02 19 1 -0.18 0.07 0.05 -0.05 -0.02 -0.02 -0.01 -0.01 -0.01 20 1 -0.17 0.07 0.07 -0.02 -0.02 0.06 0.00 -0.01 0.02 37 38 39 A A A Frequencies -- 1380.3837 1424.5089 1462.8777 Red. masses -- 2.0165 1.4163 4.3856 Frc consts -- 2.2639 1.6933 5.5296 IR Inten -- 53.3455 19.2723 341.1737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.02 0.00 -0.01 -0.05 0.02 0.02 2 8 0.01 -0.04 0.00 -0.01 0.02 0.00 -0.01 -0.04 0.01 3 6 0.02 0.13 -0.03 0.00 -0.07 0.01 0.16 0.26 -0.11 4 6 -0.10 0.02 0.04 0.03 0.01 -0.01 -0.01 -0.15 0.02 5 6 0.14 -0.09 -0.04 -0.06 0.08 0.01 -0.17 -0.05 0.07 6 6 -0.02 0.06 0.01 -0.02 -0.06 0.01 0.14 0.08 -0.08 7 6 -0.03 -0.02 0.01 0.00 0.03 0.00 0.04 0.00 -0.01 8 6 0.08 0.03 -0.04 -0.01 0.00 0.01 -0.22 -0.16 0.14 9 8 -0.04 -0.05 0.03 0.01 0.01 -0.01 0.04 0.07 -0.04 10 1 0.15 0.30 -0.14 -0.02 -0.04 0.02 -0.18 -0.37 0.15 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.07 0.08 0.02 0.03 -0.04 -0.01 0.16 -0.27 -0.01 13 1 -0.32 -0.34 0.16 0.17 0.19 -0.09 -0.01 -0.16 0.04 14 6 -0.03 -0.05 0.02 -0.03 -0.07 0.02 0.00 0.01 0.00 15 8 0.03 0.02 -0.01 0.07 -0.02 -0.02 0.02 -0.01 -0.01 16 1 -0.23 0.54 0.01 -0.34 0.86 0.02 -0.10 0.31 -0.01 17 1 0.06 -0.38 0.03 0.02 0.03 -0.01 -0.04 -0.11 0.04 18 1 0.02 0.04 -0.01 -0.07 -0.06 0.04 0.17 0.16 -0.10 19 1 0.07 -0.07 -0.05 -0.09 0.04 0.03 0.27 -0.12 -0.09 20 1 0.09 -0.07 0.01 -0.09 0.04 0.03 0.26 -0.11 -0.08 40 41 42 A A A Frequencies -- 1479.9338 1494.9246 1496.3446 Red. masses -- 1.2633 1.1040 1.0459 Frc consts -- 1.6302 1.4536 1.3797 IR Inten -- 67.8390 15.9259 15.3745 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.04 0.01 -0.05 0.00 -0.02 0.00 -0.05 2 8 0.04 -0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.01 3 6 0.00 0.04 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 4 6 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.01 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 8 6 -0.03 -0.06 0.03 0.01 -0.05 0.01 0.00 0.01 0.00 9 8 0.01 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 10 1 -0.04 -0.07 0.03 0.02 0.06 -0.03 0.00 -0.01 0.01 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.04 -0.06 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 13 1 -0.04 -0.05 0.03 -0.02 -0.03 0.01 0.00 0.00 0.00 14 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.06 -0.15 0.00 0.02 -0.05 0.00 -0.01 0.00 -0.02 18 1 -0.39 -0.27 0.19 -0.29 -0.23 0.23 0.29 0.12 0.64 19 1 -0.56 -0.13 0.01 0.12 0.59 0.25 -0.35 0.27 0.14 20 1 -0.40 -0.06 0.41 -0.07 0.43 -0.42 0.39 -0.34 0.01 43 44 45 A A A Frequencies -- 1500.3899 1596.2268 1640.8918 Red. masses -- 3.7878 5.2056 6.2832 Frc consts -- 5.0240 7.8146 9.9676 IR Inten -- 76.7822 151.9949 183.8757 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.03 0.00 0.01 0.00 0.01 0.00 2 8 0.03 -0.01 -0.01 -0.08 0.05 0.02 0.01 -0.03 0.00 3 6 0.07 0.03 -0.03 0.24 -0.26 -0.06 0.07 0.23 -0.07 4 6 -0.04 -0.02 0.02 -0.13 0.32 0.01 -0.04 -0.21 0.04 5 6 -0.01 -0.01 0.00 0.15 -0.07 -0.05 0.32 0.19 -0.15 6 6 0.00 0.03 0.00 -0.09 -0.02 0.04 -0.30 -0.22 0.15 7 6 0.09 -0.14 -0.01 0.04 0.00 -0.02 0.05 0.05 -0.04 8 6 -0.18 0.38 -0.02 -0.20 -0.10 0.11 -0.10 -0.08 0.06 9 8 0.05 -0.16 0.02 0.04 0.08 -0.04 0.01 0.02 -0.01 10 1 -0.20 -0.58 0.23 -0.08 -0.13 0.07 -0.06 -0.13 0.06 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.26 -0.02 0.08 -0.04 0.00 0.09 0.07 -0.01 13 1 0.04 0.08 -0.02 -0.03 0.06 0.01 0.15 0.46 -0.13 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 -0.11 -0.01 15 8 0.00 0.00 0.00 -0.01 0.01 0.00 -0.06 0.07 0.01 16 1 -0.01 0.02 0.00 0.02 -0.08 0.00 0.06 -0.13 0.00 17 1 0.03 -0.20 0.01 0.28 -0.60 -0.03 -0.29 0.34 0.07 18 1 -0.21 -0.15 0.08 0.14 0.11 -0.08 -0.05 -0.02 0.02 19 1 -0.06 0.20 0.10 0.22 0.03 -0.01 -0.02 -0.01 0.00 20 1 -0.16 0.19 -0.08 0.16 0.01 -0.15 -0.01 -0.01 0.02 46 47 48 A A A Frequencies -- 1802.6213 2930.5285 3040.7065 Red. masses -- 10.2637 1.0868 1.0320 Frc consts -- 19.6501 5.4991 5.6220 IR Inten -- 173.7573 58.6925 11.7495 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 0.03 0.03 -0.02 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.12 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.08 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.12 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.49 -0.47 -0.12 0.07 0.02 -0.03 0.00 0.00 0.00 15 8 -0.35 0.33 0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.20 0.40 -0.13 -0.88 -0.28 0.37 0.00 0.00 0.00 17 1 0.05 -0.05 -0.01 0.00 0.01 0.00 0.02 0.01 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.29 0.02 19 1 0.00 0.01 0.00 0.00 0.00 0.00 0.10 -0.25 0.60 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.31 -0.42 -0.41 49 50 51 A A A Frequencies -- 3104.7549 3119.1359 3174.3648 Red. masses -- 1.0847 1.1095 1.1007 Frc consts -- 6.1608 6.3597 6.5348 IR Inten -- 21.9010 7.3773 2.3695 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.01 0.09 0.03 -0.08 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 0.03 0.01 -0.01 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 0.00 0.00 0.00 7 6 -0.04 -0.02 0.07 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 0.00 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 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.46 0.21 -0.86 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 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 0.00 -0.37 -0.16 0.17 18 1 0.00 0.00 0.00 0.01 0.00 0.02 -0.43 0.73 0.06 19 1 0.00 0.00 0.00 -0.11 0.29 -0.64 -0.03 0.07 -0.19 20 1 0.00 0.00 0.00 -0.32 -0.46 -0.42 0.10 0.11 0.13 52 53 54 A A A Frequencies -- 3177.6818 3201.5055 3627.2357 Red. masses -- 1.0928 1.0925 1.0647 Frc consts -- 6.5012 6.5975 8.2535 IR Inten -- 3.7145 24.0999 300.2173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 0.00 0.00 0.00 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 0.06 0.03 -0.03 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 -0.07 0.05 0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 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 -0.05 0.03 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.81 -0.54 -0.23 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 13 1 0.02 -0.01 0.00 0.75 -0.62 -0.20 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.76 -0.33 0.34 0.02 0.01 -0.01 0.00 0.00 0.00 18 1 0.20 -0.35 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.02 -0.04 0.10 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 -0.07 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 35 and mass 78.91834 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 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 -- 2605.352003062.753635169.00286 X 0.98280 -0.18178 -0.03254 Y 0.18170 0.98334 -0.00554 Z 0.03301 -0.00047 0.99945 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03324 0.02828 0.01676 Rotational constants (GHZ): 0.69271 0.58925 0.34915 Zero-point vibrational energy 387269.5 (Joules/Mol) 92.55964 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 69.61 96.89 129.72 161.12 220.05 (Kelvin) 229.17 284.54 331.67 359.36 433.74 484.43 541.64 567.60 706.62 731.26 779.13 866.87 917.22 994.13 1105.42 1117.27 1149.86 1282.35 1320.20 1380.07 1456.05 1471.63 1536.87 1552.66 1620.24 1680.26 1682.54 1743.01 1851.06 1895.90 1911.93 1986.06 2049.55 2104.75 2129.29 2150.86 2152.90 2158.72 2296.61 2360.87 2593.57 4216.37 4374.89 4467.04 4487.74 4567.20 4571.97 4606.25 5218.78 Zero-point correction= 0.147503 (Hartree/Particle) Thermal correction to Energy= 0.159454 Thermal correction to Enthalpy= 0.160398 Thermal correction to Gibbs Free Energy= 0.107793 Sum of electronic and zero-point Energies= -3109.176653 Sum of electronic and thermal Energies= -3109.164702 Sum of electronic and thermal Enthalpies= -3109.163758 Sum of electronic and thermal Free Energies= -3109.216363 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.059 42.607 110.717 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.213 Rotational 0.889 2.981 32.089 Vibrational 98.281 36.645 36.414 Vibration 1 0.595 1.978 4.882 Vibration 2 0.598 1.970 4.230 Vibration 3 0.602 1.956 3.657 Vibration 4 0.607 1.940 3.234 Vibration 5 0.619 1.899 2.635 Vibration 6 0.621 1.892 2.558 Vibration 7 0.637 1.843 2.154 Vibration 8 0.652 1.794 1.875 Vibration 9 0.663 1.763 1.732 Vibration 10 0.693 1.671 1.409 Vibration 11 0.717 1.602 1.228 Vibration 12 0.747 1.520 1.053 Vibration 13 0.761 1.482 0.983 Vibration 14 0.847 1.270 0.681 Vibration 15 0.863 1.232 0.638 Vibration 16 0.897 1.158 0.562 Vibration 17 0.961 1.026 0.445 Q Log10(Q) Ln(Q) Total Bot 0.262287D-49 -49.581223 -114.164985 Total V=0 0.184241D+19 18.265386 42.057605 Vib (Bot) 0.826916D-64 -64.082538 -147.555498 Vib (Bot) 1 0.427318D+01 0.630751 1.452359 Vib (Bot) 2 0.306359D+01 0.486231 1.119589 Vib (Bot) 3 0.228036D+01 0.358003 0.824333 Vib (Bot) 4 0.182815D+01 0.262012 0.603304 Vib (Bot) 5 0.132462D+01 0.122091 0.281125 Vib (Bot) 6 0.126949D+01 0.103629 0.238614 Vib (Bot) 7 0.100910D+01 0.003936 0.009062 Vib (Bot) 8 0.854215D+00 -0.068433 -0.157573 Vib (Bot) 9 0.781496D+00 -0.107073 -0.246546 Vib (Bot) 10 0.630314D+00 -0.200443 -0.461537 Vib (Bot) 11 0.552639D+00 -0.257558 -0.593050 Vib (Bot) 12 0.481466D+00 -0.317434 -0.730919 Vib (Bot) 13 0.453611D+00 -0.343317 -0.790516 Vib (Bot) 14 0.337275D+00 -0.472016 -1.086856 Vib (Bot) 15 0.320996D+00 -0.493500 -1.136326 Vib (Bot) 16 0.292150D+00 -0.534395 -1.230489 Vib (Bot) 17 0.247194D+00 -0.606961 -1.397580 Vib (V=0) 0.580858D+04 3.764070 8.667092 Vib (V=0) 1 0.480233D+01 0.681452 1.569102 Vib (V=0) 2 0.360413D+01 0.556800 1.282080 Vib (V=0) 3 0.283453D+01 0.452481 1.041877 Vib (V=0) 4 0.239529D+01 0.379358 0.873505 Vib (V=0) 5 0.191584D+01 0.282360 0.650158 Vib (V=0) 6 0.186441D+01 0.270540 0.622942 Vib (V=0) 7 0.162618D+01 0.211170 0.486236 Vib (V=0) 8 0.148979D+01 0.173125 0.398635 Vib (V=0) 9 0.142776D+01 0.154655 0.356106 Vib (V=0) 10 0.130455D+01 0.115460 0.265856 Vib (V=0) 11 0.124526D+01 0.095259 0.219343 Vib (V=0) 12 0.119413D+01 0.077050 0.177414 Vib (V=0) 13 0.117510D+01 0.070076 0.161355 Vib (V=0) 14 0.110312D+01 0.042623 0.098143 Vib (V=0) 15 0.109417D+01 0.039085 0.089996 Vib (V=0) 16 0.107910D+01 0.033060 0.076123 Vib (V=0) 17 0.105777D+01 0.024390 0.056161 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.137967D+09 8.139776 18.742528 Rotational 0.229900D+07 6.361539 14.647985 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015563 -0.000005529 -0.000080053 2 8 0.000018301 -0.000007947 0.000054393 3 6 0.000020022 0.000017046 -0.000076228 4 6 -0.000107031 -0.000004978 0.000000372 5 6 0.000054958 -0.000011196 0.000065893 6 6 -0.000031558 -0.000026795 -0.000052463 7 6 0.000055176 0.000043622 0.000049400 8 6 -0.000096227 0.000011043 0.000033090 9 8 0.000050555 0.000001640 -0.000023774 10 1 0.000026462 0.000018518 0.000003759 11 35 -0.000024932 0.000000797 -0.000008973 12 1 0.000002373 0.000013789 -0.000004743 13 1 0.000000832 0.000016900 0.000004303 14 6 0.000038335 0.000007543 0.000034328 15 8 -0.000041202 -0.000011537 -0.000017057 16 1 0.000000936 -0.000017934 -0.000008301 17 1 0.000010985 -0.000016937 -0.000003529 18 1 0.000003317 -0.000006900 0.000012360 19 1 0.000005248 -0.000013727 0.000005676 20 1 -0.000002113 -0.000007416 0.000011548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107031 RMS 0.000034043 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079093 RMS 0.000018650 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 --- 0.00306 0.00364 0.00436 0.00991 0.01298 Eigenvalues --- 0.01455 0.01691 0.01910 0.02226 0.02492 Eigenvalues --- 0.02648 0.02995 0.03430 0.04913 0.07503 Eigenvalues --- 0.08422 0.08551 0.09173 0.09791 0.11166 Eigenvalues --- 0.11917 0.12739 0.13594 0.14791 0.15801 Eigenvalues --- 0.16930 0.17831 0.18321 0.18530 0.18625 Eigenvalues --- 0.20677 0.21455 0.22210 0.22557 0.26601 Eigenvalues --- 0.28191 0.30109 0.30436 0.30700 0.32667 Eigenvalues --- 0.33580 0.34320 0.34505 0.34825 0.35788 Eigenvalues --- 0.36117 0.36231 0.40091 0.44696 0.47344 Eigenvalues --- 0.51353 0.52939 0.57971 0.88010 Angle between quadratic step and forces= 69.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00071047 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73035 0.00004 0.00000 0.00024 0.00024 2.73059 R2 2.05092 0.00000 0.00000 -0.00002 -0.00002 2.05090 R3 2.06168 -0.00001 0.00000 -0.00003 -0.00003 2.06165 R4 2.06182 -0.00001 0.00000 -0.00004 -0.00004 2.06178 R5 2.54037 -0.00003 0.00000 -0.00008 -0.00008 2.54029 R6 2.60242 -0.00006 0.00000 -0.00020 -0.00020 2.60222 R7 2.67000 0.00004 0.00000 0.00021 0.00021 2.67021 R8 2.70742 0.00005 0.00000 0.00024 0.00024 2.70766 R9 2.05008 0.00001 0.00000 0.00001 0.00001 2.05009 R10 2.55847 -0.00004 0.00000 -0.00014 -0.00014 2.55832 R11 2.84376 0.00000 0.00000 0.00001 0.00001 2.84378 R12 2.78410 -0.00001 0.00000 -0.00003 -0.00003 2.78407 R13 2.04712 0.00000 0.00000 0.00002 0.00002 2.04714 R14 2.79585 0.00003 0.00000 0.00018 0.00018 2.79603 R15 3.80439 -0.00001 0.00000 -0.00023 -0.00023 3.80416 R16 2.05994 -0.00001 0.00000 0.00000 0.00000 2.05994 R17 2.44862 -0.00008 0.00000 -0.00019 -0.00019 2.44843 R18 1.84967 -0.00002 0.00000 -0.00003 -0.00003 1.84964 R19 2.26625 -0.00005 0.00000 -0.00006 -0.00006 2.26619 R20 2.09186 0.00001 0.00000 0.00005 0.00005 2.09191 A1 1.83911 -0.00002 0.00000 -0.00015 -0.00015 1.83896 A2 1.92138 -0.00001 0.00000 -0.00012 -0.00012 1.92126 A3 1.92242 0.00000 0.00000 -0.00008 -0.00008 1.92234 A4 1.91935 0.00001 0.00000 0.00013 0.00013 1.91948 A5 1.91961 0.00001 0.00000 0.00010 0.00010 1.91972 A6 1.93948 0.00001 0.00000 0.00011 0.00011 1.93959 A7 2.08366 -0.00002 0.00000 -0.00010 -0.00010 2.08356 A8 2.24197 -0.00001 0.00000 0.00005 0.00005 2.24202 A9 1.97558 0.00002 0.00000 -0.00001 -0.00001 1.97558 A10 2.06513 -0.00001 0.00000 -0.00005 -0.00005 2.06508 A11 2.14151 0.00000 0.00000 0.00000 0.00000 2.14151 A12 2.08375 0.00001 0.00000 0.00012 0.00012 2.08387 A13 2.05789 -0.00001 0.00000 -0.00012 -0.00012 2.05777 A14 2.10449 0.00000 0.00000 0.00001 0.00001 2.10450 A15 2.08800 0.00000 0.00000 -0.00006 -0.00006 2.08794 A16 2.09068 0.00000 0.00000 0.00005 0.00005 2.09073 A17 2.10823 0.00002 0.00000 0.00010 0.00010 2.10833 A18 2.10455 -0.00001 0.00000 -0.00004 -0.00004 2.10451 A19 2.06997 -0.00001 0.00000 -0.00006 -0.00006 2.06991 A20 2.02457 -0.00002 0.00000 -0.00011 -0.00011 2.02445 A21 1.82706 0.00004 0.00000 0.00067 0.00067 1.82772 A22 1.99456 0.00000 0.00000 -0.00021 -0.00021 1.99435 A23 1.82614 -0.00003 0.00000 -0.00025 -0.00025 1.82589 A24 1.94813 0.00001 0.00000 -0.00008 -0.00008 1.94805 A25 1.81683 -0.00001 0.00000 0.00007 0.00007 1.81689 A26 2.11684 0.00000 0.00000 0.00003 0.00003 2.11687 A27 2.11513 0.00001 0.00000 -0.00004 -0.00004 2.11509 A28 2.05116 -0.00001 0.00000 0.00001 0.00001 2.05118 A29 1.92913 -0.00003 0.00000 -0.00008 -0.00008 1.92905 A30 2.13554 0.00000 0.00000 0.00000 0.00000 2.13554 A31 2.01931 0.00000 0.00000 -0.00001 -0.00001 2.01929 A32 2.12834 0.00000 0.00000 0.00001 0.00001 2.12835 D1 -3.13028 0.00000 0.00000 0.00117 0.00117 -3.12911 D2 -1.06145 0.00000 0.00000 0.00117 0.00117 -1.06028 D3 1.08323 0.00000 0.00000 0.00117 0.00117 1.08440 D4 -0.02716 -0.00001 0.00000 -0.00126 -0.00126 -0.02842 D5 -3.13378 0.00000 0.00000 -0.00077 -0.00077 -3.13456 D6 -3.12163 0.00000 0.00000 -0.00012 -0.00012 -3.12175 D7 0.01143 0.00000 0.00000 -0.00018 -0.00018 0.01125 D8 -0.01655 -0.00001 0.00000 -0.00062 -0.00062 -0.01718 D9 3.11651 -0.00001 0.00000 -0.00069 -0.00069 3.11583 D10 -3.08387 0.00000 0.00000 0.00031 0.00031 -3.08356 D11 0.06834 0.00001 0.00000 0.00043 0.00043 0.06877 D12 0.08882 0.00001 0.00000 0.00074 0.00074 0.08956 D13 -3.04215 0.00001 0.00000 0.00086 0.00086 -3.04129 D14 -0.01936 0.00000 0.00000 0.00006 0.00006 -0.01930 D15 3.12606 0.00000 0.00000 0.00015 0.00015 3.12621 D16 3.13064 0.00000 0.00000 0.00013 0.00013 3.13076 D17 -0.00713 0.00000 0.00000 0.00022 0.00022 -0.00691 D18 -0.01808 0.00001 0.00000 0.00038 0.00038 -0.01769 D19 -3.12749 0.00001 0.00000 0.00041 0.00041 -3.12708 D20 3.11968 0.00000 0.00000 0.00029 0.00029 3.11998 D21 0.01027 0.00001 0.00000 0.00032 0.00032 0.01059 D22 3.13710 0.00000 0.00000 0.00014 0.00014 3.13724 D23 -0.00532 -0.00001 0.00000 0.00000 0.00000 -0.00532 D24 -0.00069 0.00001 0.00000 0.00023 0.00023 -0.00046 D25 3.14007 0.00000 0.00000 0.00009 0.00009 3.14016 D26 0.08445 0.00000 0.00000 -0.00026 -0.00026 0.08420 D27 -1.91791 0.00001 0.00000 -0.00033 -0.00033 -1.91824 D28 2.38906 -0.00001 0.00000 -0.00071 -0.00071 2.38835 D29 -3.08869 0.00000 0.00000 -0.00028 -0.00028 -3.08897 D30 1.19213 0.00001 0.00000 -0.00036 -0.00036 1.19178 D31 -0.78409 -0.00001 0.00000 -0.00074 -0.00074 -0.78482 D32 -0.12095 -0.00001 0.00000 -0.00031 -0.00031 -0.12126 D33 3.01040 -0.00001 0.00000 -0.00042 -0.00042 3.00998 D34 1.88194 0.00002 0.00000 0.00028 0.00028 1.88222 D35 -1.26990 0.00002 0.00000 0.00017 0.00017 -1.26973 D36 -2.44690 0.00000 0.00000 0.00020 0.00020 -2.44670 D37 0.68445 0.00000 0.00000 0.00008 0.00008 0.68453 D38 -0.05084 -0.00001 0.00000 -0.00046 -0.00046 -0.05130 D39 3.10099 -0.00001 0.00000 -0.00035 -0.00035 3.10064 Item Value Threshold Converged? 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ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 3 hours 10 minutes 18.3 seconds. File lengths (MBytes): RWF= 315 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Sun Aug 27 14:54:13 2017.