Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/153782/Gau-20586.inp" -scrdir="/scratch/webmo-13362/153782/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 20587. 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 17-Sep-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------------- 2-​bromo-​4-​hydroxy-​3-​methoxy-benzaldehyde ------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 O 8 B8 3 A7 4 D6 0 H 9 B9 8 A8 3 D7 0 H 7 B10 6 A9 5 D8 0 H 6 B11 7 A10 8 D9 0 C 5 B12 6 A11 7 D10 0 O 13 B13 5 A12 6 D11 0 H 13 B14 5 A13 6 D12 0 Br 4 B15 5 A14 6 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.45668 B2 1.37347 B3 1.39294 B4 1.41038 B5 1.39547 B6 1.37933 B7 1.41835 B8 1.35044 B9 0.97001 B10 1.08219 B11 1.08249 B12 1.48204 B13 1.2129 B14 1.10082 B15 1.93345 B16 1.08971 B17 1.10202 B18 1.10421 A1 125.59932 A2 131.97567 A3 120.60713 A4 119.19168 A5 121.33399 A6 118.12571 A7 119.27548 A8 107.58893 A9 122.03468 A10 121.35931 A11 116.91797 A12 123.42095 A13 116.41692 A14 117.84205 A15 104.42398 A16 111.71038 A17 111.2413 D1 -18.94679 D2 -175.64027 D3 -0.25295 D4 -0.44177 D5 0.88643 D6 179.58034 D7 0.24718 D8 -179.61756 D9 -179.66671 D10 -179.73968 D11 0.78536 D12 -179.19965 D13 -179.54632 D14 -167.30348 D15 -49.31788 D16 75.12378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4567 estimate D2E/DX2 ! ! R2 R(1,17) 1.0897 estimate D2E/DX2 ! ! R3 R(1,18) 1.102 estimate D2E/DX2 ! ! R4 R(1,19) 1.1042 estimate D2E/DX2 ! ! R5 R(2,3) 1.3735 estimate D2E/DX2 ! ! R6 R(3,4) 1.3929 estimate D2E/DX2 ! ! R7 R(3,8) 1.4183 estimate D2E/DX2 ! ! R8 R(4,5) 1.4104 estimate D2E/DX2 ! ! R9 R(4,16) 1.9335 estimate D2E/DX2 ! ! R10 R(5,6) 1.3955 estimate D2E/DX2 ! ! R11 R(5,13) 1.482 estimate D2E/DX2 ! ! R12 R(6,7) 1.3793 estimate D2E/DX2 ! ! R13 R(6,12) 1.0825 estimate D2E/DX2 ! ! R14 R(7,8) 1.3856 estimate D2E/DX2 ! ! R15 R(7,11) 1.0822 estimate D2E/DX2 ! ! R16 R(8,9) 1.3504 estimate D2E/DX2 ! ! R17 R(9,10) 0.97 estimate D2E/DX2 ! ! R18 R(13,14) 1.2129 estimate D2E/DX2 ! ! R19 R(13,15) 1.1008 estimate D2E/DX2 ! ! A1 A(2,1,17) 104.424 estimate D2E/DX2 ! ! A2 A(2,1,18) 111.7104 estimate D2E/DX2 ! ! A3 A(2,1,19) 111.2413 estimate D2E/DX2 ! ! A4 A(17,1,18) 109.2735 estimate D2E/DX2 ! ! A5 A(17,1,19) 109.1221 estimate D2E/DX2 ! ! A6 A(18,1,19) 110.8383 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.5993 estimate D2E/DX2 ! ! A8 A(2,3,4) 131.9757 estimate D2E/DX2 ! ! A9 A(2,3,8) 109.8253 estimate D2E/DX2 ! ! A10 A(4,3,8) 118.1257 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.6071 estimate D2E/DX2 ! ! A12 A(3,4,16) 121.5469 estimate D2E/DX2 ! ! A13 A(5,4,16) 117.8421 estimate D2E/DX2 ! ! A14 A(4,5,6) 119.1917 estimate D2E/DX2 ! ! A15 A(4,5,13) 123.8863 estimate D2E/DX2 ! ! A16 A(6,5,13) 116.918 estimate D2E/DX2 ! ! A17 A(5,6,7) 121.334 estimate D2E/DX2 ! ! A18 A(5,6,12) 117.3066 estimate D2E/DX2 ! ! A19 A(7,6,12) 121.3593 estimate D2E/DX2 ! ! A20 A(6,7,8) 119.1489 estimate D2E/DX2 ! ! A21 A(6,7,11) 122.0347 estimate D2E/DX2 ! ! A22 A(8,7,11) 118.8164 estimate D2E/DX2 ! ! A23 A(3,8,7) 121.5851 estimate D2E/DX2 ! ! A24 A(3,8,9) 119.2755 estimate D2E/DX2 ! ! A25 A(7,8,9) 119.1379 estimate D2E/DX2 ! ! A26 A(8,9,10) 107.5889 estimate D2E/DX2 ! ! A27 A(5,13,14) 123.4209 estimate D2E/DX2 ! ! A28 A(5,13,15) 116.4169 estimate D2E/DX2 ! ! A29 A(14,13,15) 120.1621 estimate D2E/DX2 ! ! D1 D(17,1,2,3) -167.3035 estimate D2E/DX2 ! ! D2 D(18,1,2,3) -49.3179 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 75.1238 estimate D2E/DX2 ! ! D4 D(1,2,3,4) -18.9468 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 164.3091 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -175.6403 estimate D2E/DX2 ! ! D7 D(2,3,4,16) 3.6266 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 0.8864 estimate D2E/DX2 ! ! D9 D(8,3,4,16) -179.8467 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 176.3772 estimate D2E/DX2 ! ! D11 D(2,3,8,9) -3.1639 estimate D2E/DX2 ! ! D12 D(4,3,8,7) -0.8786 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 179.5803 estimate D2E/DX2 ! ! D14 D(3,4,5,6) -0.2529 estimate D2E/DX2 ! ! D15 D(3,4,5,13) 178.9929 estimate D2E/DX2 ! ! D16 D(16,4,5,6) -179.5463 estimate D2E/DX2 ! ! D17 D(16,4,5,13) -0.3004 estimate D2E/DX2 ! ! D18 D(4,5,6,7) -0.4418 estimate D2E/DX2 ! ! D19 D(4,5,6,12) 179.6781 estimate D2E/DX2 ! ! D20 D(13,5,6,7) -179.7397 estimate D2E/DX2 ! ! D21 D(13,5,6,12) 0.3802 estimate D2E/DX2 ! ! D22 D(4,5,13,14) -178.4763 estimate D2E/DX2 ! ! D23 D(4,5,13,15) 1.5387 estimate D2E/DX2 ! ! D24 D(6,5,13,14) 0.7854 estimate D2E/DX2 ! ! D25 D(6,5,13,15) -179.1996 estimate D2E/DX2 ! ! D26 D(5,6,7,8) 0.458 estimate D2E/DX2 ! ! D27 D(5,6,7,11) -179.6176 estimate D2E/DX2 ! ! D28 D(12,6,7,8) -179.6667 estimate D2E/DX2 ! ! D29 D(12,6,7,11) 0.2577 estimate D2E/DX2 ! ! D30 D(6,7,8,3) 0.2135 estimate D2E/DX2 ! ! D31 D(6,7,8,9) 179.7552 estimate D2E/DX2 ! ! D32 D(11,7,8,3) -179.7133 estimate D2E/DX2 ! ! D33 D(11,7,8,9) -0.1716 estimate D2E/DX2 ! ! D34 D(3,8,9,10) 0.2472 estimate D2E/DX2 ! ! D35 D(7,8,9,10) -179.3052 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 93 maximum allowed number of steps= 114. 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 1.456680 3 6 0 1.116781 0.000000 2.256197 4 6 0 2.444439 -0.336234 2.002110 5 6 0 3.397391 -0.334007 3.041843 6 6 0 2.996218 0.015028 4.332029 7 6 0 1.690859 0.365640 4.607112 8 6 0 0.760155 0.360854 3.580702 9 8 0 -0.518875 0.699339 3.851270 10 1 0 -1.021761 0.629229 3.024760 11 1 0 1.368748 0.644079 5.602027 12 1 0 3.751251 0.001389 5.107608 13 6 0 4.821812 -0.699597 2.857964 14 8 0 5.628421 -0.720497 3.763544 15 1 0 5.132351 -0.960293 1.834539 16 35 0 3.039802 -0.838932 0.232627 17 1 0 -1.029554 0.231954 -0.271441 18 1 0 0.667407 0.776423 -0.407653 19 1 0 0.264226 -0.994697 -0.400051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.456680 0.000000 3 C 2.517464 1.373473 0.000000 4 C 3.177543 2.527020 1.392943 0.000000 5 C 4.572377 3.763850 2.435155 1.410378 0.000000 6 C 5.267260 4.152731 2.800283 2.419994 1.395473 7 C 4.921196 3.594150 2.447459 2.801169 2.419054 8 C 3.678244 2.284627 1.418348 2.411369 2.779966 9 O 3.948491 2.548012 2.389289 3.643218 4.130389 10 H 3.254089 1.974537 2.357961 3.740652 4.522943 11 H 5.802673 4.412732 3.416562 3.882980 3.409778 12 H 6.337156 5.234612 3.882136 3.386129 2.122521 13 C 5.648651 5.069803 3.818221 2.552728 1.482040 14 O 6.809001 6.125345 4.811040 3.658968 2.376494 15 H 5.534323 5.235071 4.150272 2.764489 2.204519 16 Br 3.162012 3.382678 2.914902 1.933450 2.876546 17 H 1.089709 2.024893 3.324081 4.190525 5.558418 18 H 1.102019 2.126971 2.810849 3.194183 4.537057 19 H 1.104209 2.122897 2.961744 3.310178 4.701050 6 7 8 9 10 6 C 0.000000 7 C 1.379334 0.000000 8 C 2.384128 1.385550 0.000000 9 O 3.613211 2.359148 1.350444 0.000000 10 H 4.269702 3.151448 1.885821 0.970014 0.000000 11 H 2.158069 1.082192 2.129872 2.575136 3.515261 12 H 1.082489 2.151369 3.377471 4.505496 5.245387 13 C 2.452824 3.741271 4.259573 5.609511 5.995076 14 O 2.791534 4.170814 4.990267 6.309745 6.825868 15 H 3.428085 4.614014 4.889848 6.225588 6.466553 16 Br 4.187630 4.733578 4.224439 5.303304 5.142742 17 H 6.119301 5.587379 4.249551 4.180429 3.320065 18 H 5.335510 5.134595 4.011020 4.421723 3.828370 19 H 5.556609 5.381215 4.234367 4.642923 4.002528 11 12 13 14 15 11 H 0.000000 12 H 2.516708 0.000000 13 C 4.610747 2.588123 0.000000 14 O 4.836000 2.418966 1.212901 0.000000 15 H 5.561716 3.680388 1.100816 2.006152 0.000000 16 Br 5.815686 4.997774 3.176062 4.379766 2.638108 17 H 6.357620 7.200238 6.700705 7.843271 6.620097 18 H 6.051913 6.366230 5.486526 6.652166 5.289549 19 H 6.319058 6.594379 5.610110 6.795976 5.356605 16 17 18 19 16 Br 0.000000 17 H 4.237988 0.000000 18 H 2.940678 1.787366 0.000000 19 H 2.851029 1.787479 1.816446 0.000000 Stoichiometry C8H7BrO3 Framework group C1[X(C8H7BrO3)] Deg. of freedom 51 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 2.308131 -2.010845 0.143635 2 8 0 2.291582 -0.579522 -0.126473 3 6 0 1.194519 0.240604 -0.025108 4 6 0 -0.171785 -0.029607 -0.002983 5 6 0 -1.111470 1.021896 0.019353 6 6 0 -0.656644 2.341158 0.024440 7 6 0 0.690938 2.635322 0.017165 8 6 0 1.608222 1.597130 -0.005117 9 8 0 2.927472 1.885449 -0.017274 10 1 0 3.410978 1.044937 -0.043508 11 1 0 1.056187 3.653965 0.027122 12 1 0 -1.404089 3.124081 0.036337 13 6 0 -2.579454 0.818286 0.021995 14 8 0 -3.380259 1.729210 0.014366 15 1 0 -2.929108 -0.225478 0.031716 16 35 0 -0.844977 -1.841967 -0.022832 17 1 0 3.366489 -2.266901 0.185804 18 1 0 1.837539 -2.248540 1.111360 19 1 0 1.831102 -2.577976 -0.674951 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7665064 0.6906364 0.3645127 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 418 symmetry adapted cartesian basis functions of A symmetry. There are 392 symmetry adapted basis functions of A symmetry. 392 basis functions, 618 primitive gaussians, 418 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 984.5115572794 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 392 RedAO= T EigKep= 1.67D-06 NBF= 392 NBsUse= 391 1.00D-06 EigRej= 7.77D-07 NBFU= 391 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) = -3109.01065231 A.U. after 15 cycles NFock= 15 Conv=0.63D-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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.83891 -62.49321 -56.31316 -56.30913 -56.30896 Alpha occ. eigenvalues -- -19.19113 -19.17691 -19.11997 -10.27106 -10.26486 Alpha occ. eigenvalues -- -10.26063 -10.26048 -10.25225 -10.20144 -10.19514 Alpha occ. eigenvalues -- -10.19151 -8.71157 -6.54287 -6.53005 -6.52970 Alpha occ. eigenvalues -- -2.65319 -2.64948 -2.64930 -2.63907 -2.63902 Alpha occ. eigenvalues -- -1.10929 -1.07534 -1.05000 -0.89430 -0.82792 Alpha occ. eigenvalues -- -0.79170 -0.76322 -0.72136 -0.67117 -0.63005 Alpha occ. eigenvalues -- -0.59439 -0.58207 -0.53737 -0.51922 -0.50165 Alpha occ. eigenvalues -- -0.49690 -0.46228 -0.44707 -0.44478 -0.44361 Alpha occ. eigenvalues -- -0.42151 -0.41435 -0.41179 -0.38336 -0.37621 Alpha occ. eigenvalues -- -0.37261 -0.35466 -0.32668 -0.31426 -0.26220 Alpha occ. eigenvalues -- -0.26087 -0.24271 Alpha virt. eigenvalues -- -0.07526 -0.04024 -0.03258 -0.01309 -0.00021 Alpha virt. eigenvalues -- 0.01381 0.02073 0.02106 0.03324 0.03558 Alpha virt. eigenvalues -- 0.04616 0.05362 0.05821 0.06351 0.06536 Alpha virt. eigenvalues -- 0.07352 0.08370 0.08638 0.09298 0.10192 Alpha virt. eigenvalues -- 0.10547 0.10840 0.11198 0.12147 0.12976 Alpha virt. eigenvalues -- 0.13498 0.13942 0.14614 0.15014 0.15502 Alpha virt. eigenvalues -- 0.16112 0.16178 0.16713 0.17551 0.17790 Alpha virt. eigenvalues -- 0.18237 0.19332 0.19585 0.20491 0.21112 Alpha virt. eigenvalues -- 0.21270 0.21743 0.22718 0.23428 0.23692 Alpha virt. eigenvalues -- 0.24080 0.24563 0.25553 0.25898 0.26654 Alpha virt. eigenvalues -- 0.27308 0.27697 0.27881 0.29216 0.30427 Alpha virt. eigenvalues -- 0.31246 0.31614 0.31713 0.32129 0.32705 Alpha virt. eigenvalues -- 0.33420 0.34015 0.34551 0.35090 0.35632 Alpha virt. eigenvalues -- 0.36671 0.37926 0.39546 0.40410 0.41453 Alpha virt. eigenvalues -- 0.41523 0.43011 0.43846 0.45018 0.47000 Alpha virt. eigenvalues -- 0.49432 0.49988 0.50537 0.51739 0.51867 Alpha virt. eigenvalues -- 0.53134 0.53838 0.54878 0.55335 0.56234 Alpha virt. eigenvalues -- 0.56643 0.57199 0.57624 0.58484 0.58962 Alpha virt. eigenvalues -- 0.60699 0.61421 0.62321 0.62858 0.63988 Alpha virt. eigenvalues -- 0.64137 0.64380 0.66763 0.67731 0.68677 Alpha virt. eigenvalues -- 0.70181 0.71174 0.71419 0.73498 0.74083 Alpha virt. eigenvalues -- 0.75201 0.75640 0.77946 0.78867 0.79376 Alpha virt. eigenvalues -- 0.80771 0.81777 0.82231 0.82801 0.85058 Alpha virt. eigenvalues -- 0.86683 0.87816 0.88251 0.90327 0.90980 Alpha virt. eigenvalues -- 0.93459 0.95979 0.97875 0.99640 1.01297 Alpha virt. eigenvalues -- 1.01769 1.02594 1.03038 1.04247 1.05492 Alpha virt. eigenvalues -- 1.07010 1.07342 1.09737 1.11499 1.12036 Alpha virt. eigenvalues -- 1.13199 1.13950 1.15512 1.16261 1.17506 Alpha virt. eigenvalues -- 1.19687 1.21090 1.21851 1.22730 1.23771 Alpha virt. eigenvalues -- 1.24413 1.28144 1.29039 1.30299 1.31186 Alpha virt. eigenvalues -- 1.33389 1.34874 1.35488 1.36972 1.39601 Alpha virt. eigenvalues -- 1.41138 1.41299 1.42484 1.49610 1.51232 Alpha virt. eigenvalues -- 1.53567 1.55813 1.56762 1.57104 1.59627 Alpha virt. eigenvalues -- 1.61568 1.66430 1.67575 1.67848 1.71471 Alpha virt. eigenvalues -- 1.72687 1.73218 1.74902 1.77281 1.79515 Alpha virt. eigenvalues -- 1.80833 1.81929 1.83669 1.86769 1.87718 Alpha virt. eigenvalues -- 1.90442 1.91894 1.93397 1.96644 1.98275 Alpha virt. eigenvalues -- 2.00732 2.01725 2.02162 2.04561 2.07234 Alpha virt. eigenvalues -- 2.10968 2.13306 2.13843 2.15580 2.18185 Alpha virt. eigenvalues -- 2.19765 2.20983 2.24794 2.30380 2.31912 Alpha virt. eigenvalues -- 2.33709 2.35506 2.36642 2.40246 2.41290 Alpha virt. eigenvalues -- 2.48520 2.51852 2.54699 2.60205 2.60989 Alpha virt. eigenvalues -- 2.61919 2.63754 2.66553 2.68401 2.70821 Alpha virt. eigenvalues -- 2.72837 2.73425 2.74988 2.78708 2.84228 Alpha virt. eigenvalues -- 2.86626 2.87722 2.89718 2.90224 2.95290 Alpha virt. eigenvalues -- 3.00352 3.03649 3.06111 3.08642 3.10152 Alpha virt. eigenvalues -- 3.10642 3.11995 3.13473 3.14554 3.18471 Alpha virt. eigenvalues -- 3.24235 3.26189 3.28890 3.29763 3.30399 Alpha virt. eigenvalues -- 3.30830 3.34061 3.34617 3.35556 3.39931 Alpha virt. eigenvalues -- 3.41438 3.41693 3.44072 3.45729 3.47169 Alpha virt. eigenvalues -- 3.47819 3.50752 3.55693 3.56384 3.57165 Alpha virt. eigenvalues -- 3.58236 3.59938 3.60615 3.60802 3.64214 Alpha virt. eigenvalues -- 3.67418 3.69091 3.71011 3.73367 3.74472 Alpha virt. eigenvalues -- 3.76567 3.81728 3.86393 3.91263 3.94161 Alpha virt. eigenvalues -- 3.97607 4.00273 4.02014 4.05564 4.09001 Alpha virt. eigenvalues -- 4.09362 4.12666 4.18938 4.21754 4.38748 Alpha virt. eigenvalues -- 4.45812 4.66012 4.70150 4.83392 4.97795 Alpha virt. eigenvalues -- 5.04227 5.04825 5.22639 5.25954 5.41249 Alpha virt. eigenvalues -- 5.58314 5.80977 5.99556 6.03444 6.19606 Alpha virt. eigenvalues -- 6.23773 6.30140 6.43169 6.45552 6.79411 Alpha virt. eigenvalues -- 6.82396 6.86774 6.89552 6.95685 6.98722 Alpha virt. eigenvalues -- 7.01066 7.01450 7.03775 7.05636 7.22112 Alpha virt. eigenvalues -- 7.25627 7.28951 7.34560 7.45000 7.50577 Alpha virt. eigenvalues -- 7.56219 7.72386 7.92757 23.64022 23.93156 Alpha virt. eigenvalues -- 23.94583 24.01437 24.06586 24.10973 24.16471 Alpha virt. eigenvalues -- 24.16936 48.14340 49.97014 50.00281 50.02470 Alpha virt. eigenvalues -- 289.76848 289.93000 290.132151020.99413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.910725 0.194085 -0.019323 -0.021253 -0.055787 0.010110 2 O 0.194085 8.666696 0.148274 0.185096 -0.019882 -0.007215 3 C -0.019323 0.148274 9.887857 -0.030905 -1.845109 -0.692147 4 C -0.021253 0.185096 -0.030905 10.581118 -0.210316 -1.296760 5 C -0.055787 -0.019882 -1.845109 -0.210316 8.618935 1.329848 6 C 0.010110 -0.007215 -0.692147 -1.296760 1.329848 7.304432 7 C -0.003803 0.033899 -1.455660 -0.378036 -0.325351 0.084244 8 C -0.044530 -0.500845 0.321050 -3.478321 -0.834352 -0.322698 9 O 0.005229 -0.024649 -0.005931 0.012408 -0.028045 0.014512 10 H -0.001061 0.039643 -0.172733 -0.034922 0.006306 -0.001438 11 H 0.000131 -0.000704 -0.003829 0.007024 0.016519 -0.062692 12 H 0.000054 0.000071 0.013125 0.021463 -0.002212 0.388734 13 C -0.020345 -0.016305 0.071702 0.646875 -1.194288 -0.765412 14 O 0.000162 -0.000042 -0.008057 -0.078205 -0.126701 0.079101 15 H 0.000800 0.000117 -0.013245 -0.057752 -0.004623 0.004774 16 Br -0.045536 -0.013668 0.120558 -0.362685 0.246420 0.136127 17 H 0.386400 -0.048332 0.003975 -0.005139 0.004541 0.000123 18 H 0.422173 -0.041739 0.032165 -0.022109 -0.011069 0.000451 19 H 0.434169 -0.040788 0.019998 -0.029575 -0.018074 -0.003146 7 8 9 10 11 12 1 C -0.003803 -0.044530 0.005229 -0.001061 0.000131 0.000054 2 O 0.033899 -0.500845 -0.024649 0.039643 -0.000704 0.000071 3 C -1.455660 0.321050 -0.005931 -0.172733 -0.003829 0.013125 4 C -0.378036 -3.478321 0.012408 -0.034922 0.007024 0.021463 5 C -0.325351 -0.834352 -0.028045 0.006306 0.016519 -0.002212 6 C 0.084244 -0.322698 0.014512 -0.001438 -0.062692 0.388734 7 C 7.236248 0.612312 -0.334529 0.103122 0.434059 -0.066064 8 C 0.612312 9.427662 0.441755 0.081920 -0.045258 0.002649 9 O -0.334529 0.441755 8.101377 0.266543 -0.000078 -0.000551 10 H 0.103122 0.081920 0.266543 0.398429 0.000030 0.000038 11 H 0.434059 -0.045258 -0.000078 0.000030 0.554599 -0.004766 12 H -0.066064 0.002649 -0.000551 0.000038 -0.004766 0.527326 13 C 0.071636 0.122108 -0.000881 0.001230 0.000779 -0.014290 14 O 0.065958 0.008729 -0.000033 0.000000 0.000200 0.004732 15 H -0.003759 0.002272 -0.000028 0.000001 0.000035 0.000351 16 Br 0.016166 0.067598 -0.001882 0.000429 0.000078 -0.000670 17 H -0.000378 0.014554 -0.000168 0.000626 0.000000 0.000000 18 H -0.000703 0.002250 0.000306 -0.000088 -0.000001 0.000000 19 H 0.004227 0.011141 -0.000286 -0.000077 -0.000002 0.000000 13 14 15 16 17 18 1 C -0.020345 0.000162 0.000800 -0.045536 0.386400 0.422173 2 O -0.016305 -0.000042 0.000117 -0.013668 -0.048332 -0.041739 3 C 0.071702 -0.008057 -0.013245 0.120558 0.003975 0.032165 4 C 0.646875 -0.078205 -0.057752 -0.362685 -0.005139 -0.022109 5 C -1.194288 -0.126701 -0.004623 0.246420 0.004541 -0.011069 6 C -0.765412 0.079101 0.004774 0.136127 0.000123 0.000451 7 C 0.071636 0.065958 -0.003759 0.016166 -0.000378 -0.000703 8 C 0.122108 0.008729 0.002272 0.067598 0.014554 0.002250 9 O -0.000881 -0.000033 -0.000028 -0.001882 -0.000168 0.000306 10 H 0.001230 0.000000 0.000001 0.000429 0.000626 -0.000088 11 H 0.000779 0.000200 0.000035 0.000078 0.000000 -0.000001 12 H -0.014290 0.004732 0.000351 -0.000670 0.000000 0.000000 13 C 6.320049 0.343296 0.408422 -0.093801 0.000177 0.000648 14 O 0.343296 8.194976 -0.068236 0.003603 0.000000 0.000003 15 H 0.408422 -0.068236 0.616385 0.003946 0.000001 -0.000016 16 Br -0.093801 0.003603 0.003946 35.039697 0.005048 -0.008094 17 H 0.000177 0.000000 0.000001 0.005048 0.556571 -0.026499 18 H 0.000648 0.000003 -0.000016 -0.008094 -0.026499 0.533111 19 H 0.000758 0.000000 -0.000011 -0.007926 -0.030062 -0.036748 19 1 C 0.434169 2 O -0.040788 3 C 0.019998 4 C -0.029575 5 C -0.018074 6 C -0.003146 7 C 0.004227 8 C 0.011141 9 O -0.000286 10 H -0.000077 11 H -0.000002 12 H 0.000000 13 C 0.000758 14 O 0.000000 15 H -0.000011 16 Br -0.007926 17 H -0.030062 18 H -0.036748 19 H 0.537884 Mulliken charges: 1 1 C -0.152399 2 O -0.553712 3 C -0.371765 4 C 0.551995 5 C 0.453240 6 C -0.200947 7 C -0.093588 8 C 0.110005 9 O -0.445069 10 H 0.312002 11 H 0.103877 12 H 0.130012 13 C 0.117641 14 O -0.419488 15 H 0.110564 16 Br -0.105407 17 H 0.138564 18 H 0.155960 19 H 0.158517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.300641 2 O -0.553712 3 C -0.371765 4 C 0.551995 5 C 0.453240 6 C -0.070935 7 C 0.010289 8 C 0.110005 9 O -0.133068 13 C 0.228205 14 O -0.419488 16 Br -0.105407 Electronic spatial extent (au): = 2754.6258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0008 Y= -3.0517 Z= 0.3240 Tot= 5.0423 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.1987 YY= -78.8055 ZZ= -83.5154 XY= 0.7464 XZ= 0.7570 YZ= -0.4343 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3588 YY= 5.0344 ZZ= 0.3244 XY= 0.7464 XZ= 0.7570 YZ= -0.4343 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 54.7980 YYY= -60.4856 ZZZ= -0.8417 XYY= 8.8400 XXY= -70.8871 XXZ= 1.2830 XZZ= -6.0816 YZZ= -21.7026 YYZ= 0.1644 XYZ= -1.2256 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1845.9711 YYYY= -1398.9880 ZZZZ= -99.4934 XXXY= 105.8524 XXXZ= 3.5557 YYYX= 33.7677 YYYZ= 3.1513 ZZZX= 0.0446 ZZZY= 0.1089 XXYY= -603.3231 XXZZ= -308.9503 YYZZ= -278.1078 XXYZ= -3.2229 YYXZ= 1.4667 ZZXY= 9.7673 N-N= 9.845115572794D+02 E-N=-9.372037871808D+03 KE= 3.104087157341D+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 0.003807331 -0.001587917 0.002623657 2 8 0.004052755 -0.001601093 -0.014687047 3 6 -0.002197635 -0.000124095 0.000887125 4 6 -0.000142316 -0.000537914 0.000284693 5 6 -0.000037271 0.000240519 -0.000348195 6 6 -0.000188423 0.000392822 -0.000084781 7 6 0.000138386 0.000268124 0.000218246 8 6 -0.000050050 0.000252177 -0.000264046 9 8 0.000131290 -0.000270717 0.000092075 10 1 0.000161230 -0.000104409 0.000035968 11 1 0.000055071 -0.000033068 0.000013203 12 1 -0.000070210 -0.000009399 -0.000013710 13 6 0.000203240 0.000434110 -0.000105702 14 8 -0.000063242 0.000006639 -0.000065908 15 1 0.000011122 -0.000055217 0.000025172 16 35 -0.000618492 -0.000855625 0.000340284 17 1 0.000399677 0.000133657 0.001756864 18 1 -0.004219308 -0.006573145 0.004537467 19 1 -0.001373154 0.010024553 0.004754635 ------------------------------------------------------------------- Cartesian Forces: Max 0.014687047 RMS 0.002892060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013650944 RMS 0.002306070 Search for a local minimum. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00942 0.01004 0.01004 0.01727 0.01980 Eigenvalues --- 0.02029 0.02043 0.02083 0.02109 0.02134 Eigenvalues --- 0.02254 0.02275 0.02324 0.02347 0.09787 Eigenvalues --- 0.10656 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16710 0.22000 Eigenvalues --- 0.22481 0.24478 0.24954 0.24993 0.24998 Eigenvalues --- 0.24999 0.24999 0.25000 0.33221 0.33460 Eigenvalues --- 0.33592 0.34337 0.34846 0.35695 0.35731 Eigenvalues --- 0.37383 0.40635 0.42081 0.44719 0.45864 Eigenvalues --- 0.47419 0.48611 0.50315 0.53374 0.54927 Eigenvalues --- 0.98599 RFO step: Lambda=-2.26158943D-03 EMin= 9.42006798D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07507367 RMS(Int)= 0.00224552 Iteration 2 RMS(Cart)= 0.00318887 RMS(Int)= 0.00004100 Iteration 3 RMS(Cart)= 0.00000451 RMS(Int)= 0.00004090 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75273 -0.01365 0.00000 -0.03630 -0.03630 2.71643 R2 2.05925 -0.00079 0.00000 -0.00226 -0.00226 2.05699 R3 2.08251 -0.00886 0.00000 -0.02631 -0.02631 2.05620 R4 2.08665 -0.01107 0.00000 -0.03310 -0.03310 2.05355 R5 2.59549 -0.00159 0.00000 -0.00315 -0.00315 2.59234 R6 2.63228 -0.00066 0.00000 -0.00148 -0.00147 2.63081 R7 2.68029 -0.00009 0.00000 -0.00025 -0.00024 2.68005 R8 2.66523 -0.00029 0.00000 -0.00069 -0.00070 2.66453 R9 3.65369 -0.00028 0.00000 -0.00166 -0.00166 3.65203 R10 2.63706 0.00017 0.00000 0.00041 0.00040 2.63746 R11 2.80065 0.00006 0.00000 0.00017 0.00017 2.80082 R12 2.60656 -0.00014 0.00000 -0.00021 -0.00022 2.60635 R13 2.04561 -0.00006 0.00000 -0.00017 -0.00017 2.04544 R14 2.61831 0.00007 0.00000 0.00017 0.00018 2.61849 R15 2.04505 -0.00001 0.00000 -0.00003 -0.00003 2.04502 R16 2.55197 -0.00034 0.00000 -0.00062 -0.00062 2.55135 R17 1.83306 -0.00010 0.00000 -0.00018 -0.00018 1.83288 R18 2.29205 -0.00008 0.00000 -0.00009 -0.00009 2.29197 R19 2.08024 -0.00002 0.00000 -0.00005 -0.00005 2.08019 A1 1.82254 -0.00141 0.00000 -0.00661 -0.00664 1.81590 A2 1.94971 -0.00190 0.00000 -0.01314 -0.01321 1.93650 A3 1.94153 -0.00070 0.00000 -0.00507 -0.00513 1.93639 A4 1.90718 0.00186 0.00000 0.01273 0.01269 1.91987 A5 1.90454 0.00200 0.00000 0.01527 0.01524 1.91978 A6 1.93449 0.00022 0.00000 -0.00213 -0.00223 1.93226 A7 2.19212 0.00311 0.00000 0.01232 0.01232 2.20444 A8 2.30341 -0.00084 0.00000 -0.00268 -0.00286 2.30055 A9 1.91681 0.00080 0.00000 0.00378 0.00360 1.92042 A10 2.06168 0.00008 0.00000 0.00054 0.00037 2.06205 A11 2.10499 0.00019 0.00000 0.00052 0.00050 2.10549 A12 2.12139 -0.00072 0.00000 -0.00273 -0.00272 2.11867 A13 2.05673 0.00052 0.00000 0.00217 0.00218 2.05891 A14 2.08029 -0.00017 0.00000 -0.00069 -0.00073 2.07956 A15 2.16222 0.00012 0.00000 0.00048 0.00050 2.16272 A16 2.04060 0.00006 0.00000 0.00025 0.00027 2.04087 A17 2.11768 0.00011 0.00000 0.00072 0.00068 2.11835 A18 2.04739 -0.00001 0.00000 -0.00005 -0.00004 2.04734 A19 2.11812 -0.00010 0.00000 -0.00065 -0.00064 2.11748 A20 2.07954 -0.00020 0.00000 -0.00067 -0.00069 2.07885 A21 2.12991 0.00005 0.00000 0.00003 0.00003 2.12994 A22 2.07374 0.00015 0.00000 0.00065 0.00065 2.07439 A23 2.12206 0.00000 0.00000 -0.00004 -0.00005 2.12201 A24 2.08175 0.00001 0.00000 0.00010 0.00008 2.08183 A25 2.07935 -0.00001 0.00000 0.00000 -0.00001 2.07934 A26 1.87778 -0.00027 0.00000 -0.00169 -0.00169 1.87609 A27 2.15410 -0.00005 0.00000 -0.00022 -0.00022 2.15388 A28 2.03186 0.00006 0.00000 0.00032 0.00032 2.03218 A29 2.09722 -0.00001 0.00000 -0.00010 -0.00010 2.09712 D1 -2.92000 0.00029 0.00000 0.00523 0.00521 -2.91479 D2 -0.86076 0.00072 0.00000 0.00987 0.00982 -0.85094 D3 1.31116 -0.00092 0.00000 -0.00651 -0.00645 1.30471 D4 -0.33068 -0.00218 0.00000 -0.09631 -0.09631 -0.42700 D5 2.86774 -0.00302 0.00000 -0.13253 -0.13253 2.73521 D6 -3.06550 -0.00152 0.00000 -0.06515 -0.06510 -3.13060 D7 0.06330 -0.00161 0.00000 -0.06846 -0.06842 -0.00512 D8 0.01547 -0.00061 0.00000 -0.02644 -0.02644 -0.01097 D9 -3.13892 -0.00069 0.00000 -0.02975 -0.02976 3.11451 D10 3.07836 0.00113 0.00000 0.05089 0.05096 3.12932 D11 -0.05522 0.00091 0.00000 0.04199 0.04205 -0.01317 D12 -0.01533 0.00046 0.00000 0.02050 0.02049 0.00515 D13 3.13427 0.00024 0.00000 0.01160 0.01157 -3.13734 D14 -0.00441 0.00032 0.00000 0.01373 0.01374 0.00933 D15 3.12402 0.00040 0.00000 0.01821 0.01821 -3.14096 D16 -3.13367 0.00041 0.00000 0.01696 0.01699 -3.11669 D17 -0.00524 0.00049 0.00000 0.02144 0.02145 0.01621 D18 -0.00771 0.00015 0.00000 0.00618 0.00618 -0.00153 D19 3.13597 -0.00003 0.00000 -0.00086 -0.00086 3.13511 D20 -3.13705 0.00008 0.00000 0.00201 0.00202 -3.13503 D21 0.00664 -0.00010 0.00000 -0.00503 -0.00502 0.00161 D22 -3.11500 -0.00005 0.00000 -0.00290 -0.00290 -3.11789 D23 0.02686 -0.00009 0.00000 -0.00617 -0.00617 0.02069 D24 0.01371 0.00003 0.00000 0.00148 0.00147 0.01518 D25 -3.12762 -0.00001 0.00000 -0.00180 -0.00180 -3.12942 D26 0.00799 -0.00031 0.00000 -0.01222 -0.01222 -0.00422 D27 -3.13492 -0.00015 0.00000 -0.00653 -0.00652 -3.14144 D28 -3.13578 -0.00012 0.00000 -0.00489 -0.00489 -3.14067 D29 0.00450 0.00003 0.00000 0.00080 0.00080 0.00530 D30 0.00373 0.00000 0.00000 -0.00134 -0.00133 0.00240 D31 3.13732 0.00022 0.00000 0.00755 0.00757 -3.13829 D32 -3.13659 -0.00015 0.00000 -0.00684 -0.00684 3.13976 D33 -0.00300 0.00006 0.00000 0.00205 0.00206 -0.00093 D34 0.00431 0.00017 0.00000 0.00689 0.00690 0.01121 D35 -3.12947 -0.00004 0.00000 -0.00179 -0.00180 -3.13126 Item Value Threshold Converged? Maximum Force 0.013651 0.000450 NO RMS Force 0.002306 0.000300 NO Maximum Displacement 0.334550 0.001800 NO RMS Displacement 0.074467 0.001200 NO Predicted change in Energy=-1.185183D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002404 0.061387 0.010721 2 8 0 0.005595 -0.059200 1.443123 3 6 0 1.111476 -0.071236 2.254751 4 6 0 2.438293 -0.414803 2.010540 5 6 0 3.398363 -0.351229 3.041245 6 6 0 3.000403 0.050782 4.317156 7 6 0 1.690663 0.387703 4.587920 8 6 0 0.754844 0.329143 3.567710 9 8 0 -0.526649 0.662535 3.831216 10 1 0 -1.031061 0.553349 3.010003 11 1 0 1.370382 0.700907 5.573024 12 1 0 3.760420 0.083008 5.087174 13 6 0 4.828004 -0.698830 2.862322 14 8 0 5.641395 -0.663612 3.761307 15 1 0 5.135333 -1.003357 1.850123 16 35 0 3.018063 -1.015968 0.267754 17 1 0 -1.037837 0.267641 -0.234667 18 1 0 0.631830 0.888379 -0.311549 19 1 0 0.317750 -0.866920 -0.458006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437473 0.000000 3 C 2.506651 1.371808 0.000000 4 C 3.187411 2.523180 1.392164 0.000000 5 C 4.570215 3.761668 2.434506 1.410010 0.000000 6 C 5.247237 4.152233 2.799366 2.419342 1.395684 7 C 4.889525 3.595681 2.447399 2.801045 2.419599 8 C 3.645550 2.286057 1.418221 2.410858 2.779975 9 O 3.903519 2.550916 2.388957 3.642307 4.130072 10 H 3.210260 1.976103 2.356051 3.738002 4.520954 11 H 5.763641 4.415482 3.416748 3.882851 3.410220 12 H 6.316132 5.234314 3.881148 3.385485 2.122610 13 C 5.656498 5.067434 3.817800 2.552826 1.482132 14 O 6.811075 6.123850 4.810488 3.658819 2.376398 15 H 5.555541 5.231758 4.150181 2.765168 2.204792 16 Br 3.212625 3.372219 2.911314 1.932572 2.877283 17 H 1.088511 2.002637 3.306295 4.194063 5.549276 18 H 1.088094 2.090204 2.781513 3.217715 4.520128 19 H 1.086693 2.089054 2.936353 3.285549 4.690509 6 7 8 9 10 6 C 0.000000 7 C 1.379220 0.000000 8 C 2.383629 1.385646 0.000000 9 O 3.612545 2.358942 1.350115 0.000000 10 H 4.267777 3.150403 1.884346 0.969919 0.000000 11 H 2.157970 1.082176 2.130346 2.575674 3.515362 12 H 1.082401 2.150811 3.376809 4.504691 5.243486 13 C 2.453280 3.741811 4.259687 5.609312 5.993196 14 O 2.791804 4.170951 4.990133 6.309384 6.824011 15 H 3.428613 4.614795 4.890230 6.225590 6.464756 16 Br 4.187592 4.732454 4.221516 5.299115 5.135961 17 H 6.088802 5.542245 4.204232 4.116875 3.257233 18 H 5.266556 5.037519 3.921292 4.307619 3.729633 19 H 5.553466 5.377764 4.222323 4.631379 3.982907 11 12 13 14 15 11 H 0.000000 12 H 2.515975 0.000000 13 C 4.611108 2.588623 0.000000 14 O 4.835885 2.419386 1.212856 0.000000 15 H 5.562316 3.680907 1.100789 2.006029 0.000000 16 Br 5.814499 4.998565 3.179347 4.383029 2.643271 17 H 6.302104 7.167939 6.703245 7.838826 6.638510 18 H 5.933700 6.291495 5.495504 6.640224 5.341632 19 H 6.319766 6.595708 5.603144 6.795965 5.343705 16 17 18 19 16 Br 0.000000 17 H 4.283737 0.000000 18 H 3.107449 1.782979 0.000000 19 H 2.800113 1.781775 1.789181 0.000000 Stoichiometry C8H7BrO3 Framework group C1[X(C8H7BrO3)] Deg. of freedom 51 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 2.326239 -1.978141 0.313852 2 8 0 2.278706 -0.607131 -0.115566 3 6 0 1.191151 0.226583 -0.052300 4 6 0 -0.176307 -0.032509 -0.019870 5 6 0 -1.106978 1.025389 0.033332 6 6 0 -0.641042 2.340975 0.041862 7 6 0 0.707958 2.625213 0.001193 8 6 0 1.616092 1.579620 -0.044008 9 8 0 2.936885 1.857155 -0.079944 10 1 0 3.411421 1.012108 -0.118075 11 1 0 1.081021 3.641033 0.007465 12 1 0 -1.381471 3.129724 0.076941 13 6 0 -2.576117 0.833258 0.071125 14 8 0 -3.369233 1.750600 0.092848 15 1 0 -2.934255 -0.207631 0.076083 16 35 0 -0.860039 -1.839321 -0.072568 17 1 0 3.388659 -2.214779 0.324918 18 1 0 1.910167 -2.087504 1.313288 19 1 0 1.808995 -2.624035 -0.390551 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7681701 0.6877345 0.3650637 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 418 symmetry adapted cartesian basis functions of A symmetry. There are 392 symmetry adapted basis functions of A symmetry. 392 basis functions, 618 primitive gaussians, 418 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 984.6614292795 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 392 RedAO= T EigKep= 1.72D-06 NBF= 392 NBsUse= 391 1.00D-06 EigRej= 7.74D-07 NBFU= 391 Initial guess from the checkpoint file: "/scratch/webmo-13362/153782/Gau-20587.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000981 -0.000463 0.002409 Ang= 0.30 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) = -3109.01203231 A.U. after 12 cycles NFock= 12 Conv=0.88D-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 0.000161151 0.000134424 0.004053574 2 8 0.001241613 -0.005421406 -0.001688741 3 6 -0.001241137 0.004549381 0.000385773 4 6 0.000504866 -0.000170229 -0.000175626 5 6 0.000094458 -0.000056568 -0.000117043 6 6 -0.000233442 -0.000090143 -0.000022616 7 6 0.000076330 -0.000160889 0.000315202 8 6 -0.000108218 -0.000026239 0.000004079 9 8 0.000251100 -0.000209117 0.000251631 10 1 0.000153126 0.000180569 -0.000303160 11 1 0.000067301 0.000005318 0.000004952 12 1 0.000042310 0.000094312 -0.000014764 13 6 -0.000139061 -0.000376081 0.000144792 14 8 0.000036237 0.000245822 -0.000137230 15 1 0.000027427 0.000143926 -0.000125355 16 35 -0.002131267 -0.000414631 0.000040173 17 1 0.000276062 0.000407203 -0.000849776 18 1 0.001130961 0.000584825 -0.000804828 19 1 -0.000209818 0.000579522 -0.000961036 ------------------------------------------------------------------- Cartesian Forces: Max 0.005421406 RMS 0.001207282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005481067 RMS 0.001270062 Search for a local minimum. Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.38D-03 DEPred=-1.19D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5833D-01 Trust test= 1.16D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00882 0.00999 0.01004 0.01333 0.01729 Eigenvalues --- 0.02019 0.02038 0.02090 0.02120 0.02204 Eigenvalues --- 0.02254 0.02273 0.02324 0.02361 0.09831 Eigenvalues --- 0.10692 0.15892 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16460 0.16713 0.22000 Eigenvalues --- 0.22418 0.22741 0.24500 0.24995 0.24999 Eigenvalues --- 0.24999 0.25000 0.25600 0.33274 0.33592 Eigenvalues --- 0.34337 0.34839 0.35653 0.35696 0.35731 Eigenvalues --- 0.40569 0.41431 0.44090 0.45674 0.47334 Eigenvalues --- 0.48145 0.48637 0.51294 0.53396 0.54940 Eigenvalues --- 0.98599 RFO step: Lambda=-1.34909965D-03 EMin= 8.81695368D-03 Quartic linear search produced a step of 0.24749. Iteration 1 RMS(Cart)= 0.08189384 RMS(Int)= 0.00313116 Iteration 2 RMS(Cart)= 0.00530120 RMS(Int)= 0.00009156 Iteration 3 RMS(Cart)= 0.00002212 RMS(Int)= 0.00009098 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71643 -0.00127 -0.00898 -0.01653 -0.02552 2.69091 R2 2.05699 0.00000 -0.00056 -0.00078 -0.00134 2.05565 R3 2.05620 0.00134 -0.00651 -0.00413 -0.01065 2.04556 R4 2.05355 -0.00013 -0.00819 -0.01179 -0.01998 2.03357 R5 2.59234 -0.00199 -0.00078 -0.00589 -0.00666 2.58568 R6 2.63081 -0.00208 -0.00036 -0.00613 -0.00649 2.62432 R7 2.68005 -0.00033 -0.00006 -0.00112 -0.00119 2.67886 R8 2.66453 -0.00046 -0.00017 -0.00165 -0.00181 2.66272 R9 3.65203 -0.00055 -0.00041 -0.00452 -0.00493 3.64710 R10 2.63746 0.00045 0.00010 0.00141 0.00152 2.63898 R11 2.80082 -0.00007 0.00004 -0.00019 -0.00015 2.80068 R12 2.60635 0.00057 -0.00005 0.00156 0.00151 2.60785 R13 2.04544 0.00002 -0.00004 0.00001 -0.00003 2.04541 R14 2.61849 0.00047 0.00004 0.00139 0.00142 2.61991 R15 2.04502 -0.00001 -0.00001 -0.00005 -0.00006 2.04496 R16 2.55135 -0.00040 -0.00015 -0.00109 -0.00125 2.55010 R17 1.83288 0.00017 -0.00004 0.00032 0.00027 1.83315 R18 2.29197 -0.00006 -0.00002 -0.00011 -0.00013 2.29184 R19 2.08019 0.00007 -0.00001 0.00024 0.00023 2.08042 A1 1.81590 0.00123 -0.00164 0.00772 0.00604 1.82194 A2 1.93650 -0.00005 -0.00327 -0.00558 -0.00887 1.92763 A3 1.93639 0.00141 -0.00127 0.00881 0.00749 1.94389 A4 1.91987 -0.00062 0.00314 -0.00052 0.00261 1.92248 A5 1.91978 -0.00073 0.00377 0.00107 0.00479 1.92458 A6 1.93226 -0.00111 -0.00055 -0.01035 -0.01094 1.92132 A7 2.20444 -0.00504 0.00305 -0.02022 -0.01717 2.18727 A8 2.30055 -0.00548 -0.00071 -0.02737 -0.02810 2.27245 A9 1.92042 0.00455 0.00089 0.02343 0.02429 1.94471 A10 2.06205 0.00092 0.00009 0.00374 0.00375 2.06580 A11 2.10549 0.00067 0.00012 0.00256 0.00250 2.10799 A12 2.11867 -0.00384 -0.00067 -0.01929 -0.02010 2.09857 A13 2.05891 0.00316 0.00054 0.01629 0.01667 2.07558 A14 2.07956 -0.00081 -0.00018 -0.00425 -0.00445 2.07511 A15 2.16272 0.00023 0.00012 0.00134 0.00147 2.16419 A16 2.04087 0.00057 0.00007 0.00291 0.00298 2.04385 A17 2.11835 0.00018 0.00017 0.00189 0.00202 2.12037 A18 2.04734 -0.00009 -0.00001 -0.00084 -0.00085 2.04650 A19 2.11748 -0.00009 -0.00016 -0.00108 -0.00123 2.11625 A20 2.07885 -0.00009 -0.00017 0.00007 -0.00016 2.07869 A21 2.12994 -0.00001 0.00001 -0.00055 -0.00053 2.12941 A22 2.07439 0.00010 0.00016 0.00046 0.00064 2.07502 A23 2.12201 -0.00088 -0.00001 -0.00420 -0.00429 2.11772 A24 2.08183 0.00026 0.00002 0.00128 0.00131 2.08314 A25 2.07934 0.00061 0.00000 0.00292 0.00293 2.08227 A26 1.87609 -0.00040 -0.00042 -0.00362 -0.00404 1.87205 A27 2.15388 0.00006 -0.00005 0.00027 -0.00006 2.15382 A28 2.03218 -0.00006 0.00008 -0.00021 -0.00041 2.03177 A29 2.09712 0.00000 -0.00003 0.00006 -0.00025 2.09687 D1 -2.91479 0.00083 0.00129 0.07563 0.07696 -2.83782 D2 -0.85094 0.00077 0.00243 0.07668 0.07909 -0.77185 D3 1.30471 0.00031 -0.00160 0.06567 0.06405 1.36876 D4 -0.42700 -0.00195 -0.02384 -0.13636 -0.16017 -0.58717 D5 2.73521 -0.00159 -0.03280 -0.12452 -0.15735 2.57786 D6 -3.13060 0.00007 -0.01611 -0.01016 -0.02641 3.12618 D7 -0.00512 -0.00046 -0.01693 -0.04312 -0.05983 -0.06495 D8 -0.01097 -0.00029 -0.00654 -0.02263 -0.02924 -0.04021 D9 3.11451 -0.00082 -0.00737 -0.05559 -0.06266 3.05185 D10 3.12932 -0.00017 0.01261 0.00677 0.01943 -3.13443 D11 -0.01317 -0.00026 0.01041 -0.00084 0.00959 -0.00358 D12 0.00515 0.00023 0.00507 0.01724 0.02235 0.02750 D13 -3.13734 0.00014 0.00286 0.00963 0.01251 -3.12484 D14 0.00933 0.00011 0.00340 0.01113 0.01447 0.02380 D15 -3.14096 0.00008 0.00451 0.01002 0.01444 -3.12652 D16 -3.11669 0.00069 0.00420 0.04330 0.04778 -3.06891 D17 0.01621 0.00066 0.00531 0.04219 0.04775 0.06396 D18 -0.00153 0.00012 0.00153 0.00681 0.00840 0.00687 D19 3.13511 0.00004 -0.00021 0.00111 0.00092 3.13603 D20 -3.13503 0.00015 0.00050 0.00785 0.00844 -3.12659 D21 0.00161 0.00007 -0.00124 0.00215 0.00095 0.00257 D22 -3.11789 -0.00025 -0.00072 -0.02790 -0.02860 3.13669 D23 0.02069 0.00018 -0.00153 0.01722 0.01570 0.03639 D24 0.01518 -0.00028 0.00036 -0.02902 -0.02867 -0.01349 D25 -3.12942 0.00015 -0.00045 0.01610 0.01563 -3.11379 D26 -0.00422 -0.00017 -0.00302 -0.01222 -0.01525 -0.01947 D27 -3.14144 -0.00008 -0.00161 -0.00526 -0.00689 3.13485 D28 -3.14067 -0.00008 -0.00121 -0.00629 -0.00746 3.13505 D29 0.00530 0.00001 0.00020 0.00067 0.00089 0.00619 D30 0.00240 -0.00001 -0.00033 0.00001 -0.00034 0.00206 D31 -3.13829 0.00009 0.00187 0.00762 0.00949 -3.12880 D32 3.13976 -0.00010 -0.00169 -0.00673 -0.00843 3.13132 D33 -0.00093 0.00000 0.00051 0.00088 0.00140 0.00047 D34 0.01121 -0.00019 0.00171 -0.00722 -0.00549 0.00572 D35 -3.13126 -0.00028 -0.00044 -0.01466 -0.01513 3.13679 Item Value Threshold Converged? Maximum Force 0.005481 0.000450 NO RMS Force 0.001270 0.000300 NO Maximum Displacement 0.373257 0.001800 NO RMS Displacement 0.080967 0.001200 NO Predicted change in Energy=-8.029075D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039927 0.111100 0.031404 2 8 0 0.008916 -0.149909 1.430905 3 6 0 1.094420 -0.129695 2.263652 4 6 0 2.416335 -0.479919 2.021879 5 6 0 3.389913 -0.362833 3.033740 6 6 0 2.999311 0.085297 4.297381 7 6 0 1.685895 0.405707 4.574365 8 6 0 0.739410 0.300989 3.566743 9 8 0 -0.543413 0.627509 3.829000 10 1 0 -1.047166 0.495304 3.010601 11 1 0 1.372932 0.747846 5.552135 12 1 0 3.767613 0.160221 5.056100 13 6 0 4.821682 -0.698075 2.848979 14 8 0 5.651715 -0.588498 3.726416 15 1 0 5.122193 -1.024198 1.841339 16 35 0 2.930410 -1.213487 0.312388 17 1 0 -0.996005 0.318159 -0.227992 18 1 0 0.656801 0.975479 -0.178447 19 1 0 0.398783 -0.741320 -0.518721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423970 0.000000 3 C 2.480498 1.368281 0.000000 4 C 3.155727 2.500764 1.388730 0.000000 5 C 4.523389 3.747740 2.432422 1.409051 0.000000 6 C 5.192030 4.149032 2.794796 2.416037 1.396488 7 C 4.840919 3.605871 2.444564 2.798760 2.422365 8 C 3.608872 2.301898 1.417592 2.410083 2.783868 9 O 3.876687 2.580757 2.388760 3.640356 4.133312 10 H 3.194526 2.006750 2.352646 3.731550 4.519358 11 H 5.714964 4.432949 3.414933 3.880567 3.412350 12 H 6.256647 5.231255 3.876568 3.382636 2.122777 13 C 5.608803 5.047191 3.815514 2.552916 1.482055 14 O 6.755347 6.107610 4.808234 3.658540 2.376230 15 H 5.513093 5.203695 4.147462 2.765954 2.204545 16 Br 3.191923 3.304149 2.890137 1.929963 2.887995 17 H 1.087802 1.995217 3.283099 4.164482 5.508078 18 H 1.082461 2.067914 2.716020 3.171053 4.424831 19 H 1.076120 2.074320 2.932506 3.254765 4.659409 6 7 8 9 10 6 C 0.000000 7 C 1.380016 0.000000 8 C 2.384850 1.386399 0.000000 9 O 3.614453 2.361055 1.349455 0.000000 10 H 4.265898 3.150080 1.881198 0.970063 0.000000 11 H 2.158353 1.082146 2.131387 2.579933 3.518529 12 H 1.082385 2.150787 3.377576 4.506560 5.241989 13 C 2.456130 3.745457 4.263597 5.612652 5.991131 14 O 2.795576 4.175546 4.994739 6.314175 6.823637 15 H 3.430707 4.617597 4.893049 6.227201 6.460422 16 Br 4.191867 4.725997 4.205347 5.274777 5.101120 17 H 6.041173 5.501171 4.172765 4.093864 3.243837 18 H 5.129601 4.896212 3.806338 4.197765 3.647478 19 H 5.535420 5.376974 4.230065 4.654472 4.009503 11 12 13 14 15 11 H 0.000000 12 H 2.515125 0.000000 13 C 4.614284 2.592126 0.000000 14 O 4.840150 2.424557 1.212789 0.000000 15 H 5.564810 3.684077 1.100910 2.005927 0.000000 16 Br 5.807539 5.009070 3.205753 4.410408 2.679074 17 H 6.261498 7.116083 6.659276 7.787910 6.596696 18 H 5.779639 6.143475 5.414086 6.530171 5.293200 19 H 6.326284 6.575745 5.559254 6.755578 5.287770 16 17 18 19 16 Br 0.000000 17 H 4.249080 0.000000 18 H 3.194024 1.779408 0.000000 19 H 2.706071 1.775514 1.769112 0.000000 Stoichiometry C8H7BrO3 Framework group C1[X(C8H7BrO3)] Deg. of freedom 51 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 2.311544 -1.894735 0.508643 2 8 0 2.248287 -0.614919 -0.112451 3 6 0 1.179272 0.237561 -0.060688 4 6 0 -0.182054 -0.033434 -0.016844 5 6 0 -1.123617 1.012566 0.052227 6 6 0 -0.667527 2.332464 0.047019 7 6 0 0.677722 2.629949 -0.032050 8 6 0 1.595773 1.592381 -0.084356 9 8 0 2.913070 1.878512 -0.146694 10 1 0 3.390143 1.034236 -0.171610 11 1 0 1.039969 3.649606 -0.042895 12 1 0 -1.413766 3.114971 0.095678 13 6 0 -2.589461 0.804942 0.120617 14 8 0 -3.390242 1.713510 0.184735 15 1 0 -2.935159 -0.239829 0.151440 16 35 0 -0.815085 -1.852965 -0.132310 17 1 0 3.372760 -2.132828 0.529736 18 1 0 1.920312 -1.845555 1.516731 19 1 0 1.774877 -2.633823 -0.060367 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7657475 0.6922629 0.3680893 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 418 symmetry adapted cartesian basis functions of A symmetry. There are 392 symmetry adapted basis functions of A symmetry. 392 basis functions, 618 primitive gaussians, 418 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 986.6288255657 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 392 RedAO= T EigKep= 1.84D-06 NBF= 392 NBsUse= 391 1.00D-06 EigRej= 7.91D-07 NBFU= 391 Initial guess from the checkpoint file: "/scratch/webmo-13362/153782/Gau-20587.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.001592 0.000419 -0.006491 Ang= 0.77 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) = -3109.01307259 A.U. after 13 cycles NFock= 13 Conv=0.25D-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 -0.003262162 0.004702326 0.001589593 2 8 -0.002520467 -0.009066067 0.007659222 3 6 -0.000541410 0.006017192 0.000870285 4 6 0.002038391 -0.001575531 0.000126330 5 6 0.000051751 -0.001451152 0.000166203 6 6 -0.000562260 -0.000424700 0.000129156 7 6 0.000503413 -0.000203924 0.000016782 8 6 0.000507185 0.000668710 -0.001313699 9 8 -0.000153399 -0.000254625 -0.000520763 10 1 -0.000359300 0.000106459 -0.000196050 11 1 0.000085016 -0.000022673 0.000046642 12 1 0.000063942 0.000152639 0.000023643 13 6 0.000318304 0.004247520 -0.001157743 14 8 -0.000279213 -0.001470454 0.000279233 15 1 -0.000396613 -0.001467079 -0.000088079 16 35 0.000709800 -0.000501651 0.000813398 17 1 -0.000214044 0.000829996 -0.001578610 18 1 0.003104135 0.004877994 -0.002464090 19 1 0.000906932 -0.005164982 -0.004401453 ------------------------------------------------------------------- Cartesian Forces: Max 0.009066067 RMS 0.002469068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007731201 RMS 0.001638478 Search for a local minimum. Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.04D-03 DEPred=-8.03D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 8.4853D-01 8.9479D-01 Trust test= 1.30D+00 RLast= 2.98D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.01003 0.01084 0.01395 0.01727 Eigenvalues --- 0.02027 0.02042 0.02106 0.02151 0.02233 Eigenvalues --- 0.02257 0.02324 0.02349 0.02359 0.10072 Eigenvalues --- 0.10665 0.15987 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16053 0.16608 0.16695 0.22001 Eigenvalues --- 0.22483 0.24482 0.24836 0.24975 0.24994 Eigenvalues --- 0.24999 0.25351 0.33213 0.33559 0.34222 Eigenvalues --- 0.34700 0.35021 0.35695 0.35730 0.35768 Eigenvalues --- 0.40596 0.42069 0.45371 0.46468 0.47573 Eigenvalues --- 0.48616 0.50714 0.53361 0.54930 0.83498 Eigenvalues --- 0.98602 RFO step: Lambda=-3.17981078D-03 EMin= 1.98811203D-03 Quartic linear search produced a step of 0.77990. Iteration 1 RMS(Cart)= 0.13205422 RMS(Int)= 0.04333187 Iteration 2 RMS(Cart)= 0.09178704 RMS(Int)= 0.01311606 Iteration 3 RMS(Cart)= 0.03825760 RMS(Int)= 0.00117127 Iteration 4 RMS(Cart)= 0.00118256 RMS(Int)= 0.00074185 Iteration 5 RMS(Cart)= 0.00000130 RMS(Int)= 0.00074185 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69091 0.00773 -0.01990 -0.03090 -0.05080 2.64011 R2 2.05565 0.00073 -0.00105 -0.00085 -0.00190 2.05375 R3 2.04556 0.00615 -0.00830 -0.01142 -0.01972 2.02583 R4 2.03357 0.00665 -0.01558 -0.02384 -0.03942 1.99415 R5 2.58568 0.00113 -0.00520 -0.00648 -0.01168 2.57400 R6 2.62432 0.00250 -0.00506 -0.00176 -0.00683 2.61748 R7 2.67886 -0.00171 -0.00093 -0.00541 -0.00643 2.67243 R8 2.66272 -0.00110 -0.00141 -0.00478 -0.00614 2.65658 R9 3.64710 -0.00034 -0.00385 -0.00800 -0.01184 3.63526 R10 2.63898 0.00004 0.00118 0.00182 0.00308 2.64206 R11 2.80068 -0.00053 -0.00011 -0.00158 -0.00169 2.79899 R12 2.60785 -0.00010 0.00117 0.00100 0.00220 2.61005 R13 2.04541 0.00007 -0.00002 0.00005 0.00002 2.04544 R14 2.61991 0.00049 0.00111 0.00249 0.00353 2.62344 R15 2.04496 0.00001 -0.00005 -0.00005 -0.00009 2.04487 R16 2.55010 0.00031 -0.00097 -0.00108 -0.00205 2.54805 R17 1.83315 0.00035 0.00021 0.00079 0.00100 1.83415 R18 2.29184 -0.00012 -0.00010 -0.00031 -0.00041 2.29143 R19 2.08042 0.00040 0.00018 0.00140 0.00158 2.08199 A1 1.82194 0.00156 0.00471 0.00927 0.01384 1.83578 A2 1.92763 0.00159 -0.00692 -0.00754 -0.01447 1.91316 A3 1.94389 0.00103 0.00585 0.01023 0.01593 1.95982 A4 1.92248 -0.00172 0.00203 0.00008 0.00212 1.92460 A5 1.92458 -0.00171 0.00374 0.00359 0.00706 1.93164 A6 1.92132 -0.00070 -0.00853 -0.01434 -0.02290 1.89842 A7 2.18727 -0.00246 -0.01339 -0.01703 -0.03042 2.15686 A8 2.27245 0.00183 -0.02192 -0.02177 -0.04354 2.22891 A9 1.94471 -0.00159 0.01895 0.01907 0.03818 1.98289 A10 2.06580 -0.00025 0.00293 0.00272 0.00534 2.07114 A11 2.10799 -0.00007 0.00195 0.00229 0.00310 2.11109 A12 2.09857 0.00183 -0.01568 -0.01421 -0.03061 2.06797 A13 2.07558 -0.00177 0.01300 0.00981 0.02181 2.09739 A14 2.07511 0.00008 -0.00347 -0.00447 -0.00805 2.06706 A15 2.16419 -0.00131 0.00115 -0.00358 -0.00238 2.16182 A16 2.04385 0.00123 0.00232 0.00806 0.01043 2.05428 A17 2.12037 -0.00005 0.00157 0.00188 0.00328 2.12365 A18 2.04650 0.00005 -0.00066 -0.00040 -0.00102 2.04548 A19 2.11625 0.00000 -0.00096 -0.00158 -0.00250 2.11374 A20 2.07869 0.00014 -0.00013 -0.00043 -0.00090 2.07779 A21 2.12941 -0.00016 -0.00041 -0.00121 -0.00154 2.12787 A22 2.07502 0.00002 0.00050 0.00151 0.00209 2.07711 A23 2.11772 0.00015 -0.00334 -0.00365 -0.00745 2.11027 A24 2.08314 -0.00094 0.00102 -0.00251 -0.00134 2.08180 A25 2.08227 0.00079 0.00228 0.00606 0.00848 2.09075 A26 1.87205 0.00043 -0.00315 -0.00234 -0.00549 1.86656 A27 2.15382 0.00036 -0.00005 0.00306 -0.00049 2.15333 A28 2.03177 -0.00038 -0.00032 0.00027 -0.00356 2.02821 A29 2.09687 0.00012 -0.00020 0.00330 -0.00042 2.09645 D1 -2.83782 0.00094 0.06002 0.14312 0.20337 -2.63446 D2 -0.77185 0.00057 0.06168 0.14472 0.20637 -0.56547 D3 1.36876 0.00151 0.04995 0.12817 0.17793 1.54669 D4 -0.58717 -0.00330 -0.12492 -0.34506 -0.46990 -1.05706 D5 2.57786 -0.00280 -0.12272 -0.34602 -0.46881 2.10904 D6 3.12618 0.00040 -0.02060 -0.05046 -0.07161 3.05456 D7 -0.06495 -0.00011 -0.04666 -0.10061 -0.14634 -0.21129 D8 -0.04021 -0.00014 -0.02280 -0.04929 -0.07242 -0.11263 D9 3.05185 -0.00065 -0.04886 -0.09944 -0.14715 2.90470 D10 -3.13443 -0.00036 0.01515 0.03540 0.05072 -3.08372 D11 -0.00358 -0.00026 0.00748 0.02487 0.03250 0.02892 D12 0.02750 0.00004 0.01743 0.03497 0.05248 0.07998 D13 -3.12484 0.00014 0.00975 0.02445 0.03427 -3.09057 D14 0.02380 0.00015 0.01129 0.02840 0.03941 0.06320 D15 -3.12652 0.00014 0.01126 0.03013 0.04100 -3.08552 D16 -3.06891 0.00055 0.03727 0.07856 0.11686 -2.95205 D17 0.06396 0.00054 0.03724 0.08030 0.11845 0.18241 D18 0.00687 -0.00008 0.00655 0.00850 0.01527 0.02214 D19 3.13603 0.00001 0.00072 0.00045 0.00123 3.13726 D20 -3.12659 -0.00005 0.00658 0.00694 0.01383 -3.11276 D21 0.00257 0.00003 0.00074 -0.00111 -0.00021 0.00236 D22 3.13669 0.00146 -0.02231 0.08986 0.06744 -3.07906 D23 0.03639 -0.00133 0.01225 -0.09588 -0.08342 -0.04703 D24 -0.01349 0.00144 -0.02236 0.09151 0.06893 0.05545 D25 -3.11379 -0.00135 0.01219 -0.09423 -0.08192 3.08748 D26 -0.01947 -0.00003 -0.01189 -0.02259 -0.03450 -0.05397 D27 3.13485 -0.00001 -0.00538 -0.01065 -0.01610 3.11875 D28 3.13505 -0.00012 -0.00582 -0.01424 -0.01993 3.11513 D29 0.00619 -0.00010 0.00069 -0.00230 -0.00153 0.00466 D30 0.00206 0.00003 -0.00026 0.00056 0.00023 0.00228 D31 -3.12880 -0.00006 0.00741 0.01114 0.01859 -3.11021 D32 3.13132 0.00001 -0.00658 -0.01102 -0.01766 3.11366 D33 0.00047 -0.00008 0.00109 -0.00045 0.00071 0.00117 D34 0.00572 -0.00012 -0.00428 -0.00475 -0.00892 -0.00320 D35 3.13679 -0.00003 -0.01180 -0.01511 -0.02702 3.10977 Item Value Threshold Converged? Maximum Force 0.007731 0.000450 NO RMS Force 0.001638 0.000300 NO Maximum Displacement 0.918146 0.001800 NO RMS Displacement 0.215955 0.001200 NO Predicted change in Energy=-2.325745D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040456 0.262939 0.125633 2 8 0 0.071989 -0.388403 1.361195 3 6 0 1.106417 -0.284757 2.241272 4 6 0 2.428858 -0.644408 2.040424 5 6 0 3.406421 -0.379287 3.015290 6 6 0 3.001234 0.187494 4.227444 7 6 0 1.673892 0.463653 4.491179 8 6 0 0.727538 0.230509 3.502573 9 8 0 -0.567412 0.528817 3.731076 10 1 0 -1.053409 0.321505 2.916902 11 1 0 1.353529 0.882992 5.435879 12 1 0 3.769662 0.379377 4.965201 13 6 0 4.847559 -0.673050 2.840198 14 8 0 5.674319 -0.499014 3.709975 15 1 0 5.132326 -1.167572 1.897758 16 35 0 2.867884 -1.699349 0.492860 17 1 0 -1.013318 0.429877 -0.081307 18 1 0 0.557423 1.199204 0.199060 19 1 0 0.484304 -0.310850 -0.640745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.397087 0.000000 3 C 2.431496 1.362101 0.000000 4 C 3.192831 2.466115 1.385113 0.000000 5 C 4.482442 3.722170 2.428592 1.405802 0.000000 6 C 5.059324 4.138541 2.785360 2.408886 1.398119 7 C 4.665447 3.617858 2.438079 2.793559 2.427026 8 C 3.446281 2.323423 1.414188 2.407872 2.790288 9 O 3.665980 2.620394 2.383930 3.634886 4.138641 10 H 2.998525 2.047123 2.342835 3.718519 4.515625 11 H 5.505210 4.456663 3.410310 3.875357 3.415694 12 H 6.110806 5.220262 3.867006 3.376420 2.123598 13 C 5.599391 5.007449 3.808626 2.547660 1.481159 14 O 6.720750 6.075780 4.802991 3.652609 2.374928 15 H 5.577986 5.148010 4.135856 2.757316 2.202049 16 Br 3.461182 3.207743 2.856708 1.923695 2.897454 17 H 1.086799 1.981990 3.224648 4.183827 5.456899 18 H 1.072025 2.026499 2.583441 3.208083 4.305761 19 H 1.055258 2.045429 2.948513 3.328846 4.680816 6 7 8 9 10 6 C 0.000000 7 C 1.381180 0.000000 8 C 2.386836 1.388267 0.000000 9 O 3.619133 2.367583 1.348368 0.000000 10 H 4.263287 3.152257 1.876982 0.970593 0.000000 11 H 2.158463 1.082098 2.134309 2.592645 3.529004 12 H 1.082398 2.150360 3.378752 4.511719 5.240314 13 C 2.464529 3.753664 4.269629 5.617834 5.984684 14 O 2.807926 4.188129 5.004584 6.325827 6.823821 15 H 3.435869 4.620335 4.892056 6.223006 6.443548 16 Br 4.186297 4.700080 4.166990 5.220347 5.033524 17 H 5.894126 5.303760 3.989301 3.839646 3.000435 18 H 4.819093 4.495534 3.446811 3.766936 3.278994 19 H 5.502958 5.324624 4.185607 4.574272 3.926994 11 12 13 14 15 11 H 0.000000 12 H 2.512541 0.000000 13 C 4.622453 2.604823 0.000000 14 O 4.853649 2.444357 1.212572 0.000000 15 H 5.567981 3.695824 1.101743 2.006205 0.000000 16 Br 5.778857 5.013596 3.237654 4.434716 2.717392 17 H 6.020517 6.953178 6.640898 7.743458 6.651126 18 H 5.306416 5.805747 5.374590 6.433746 5.423738 19 H 6.253492 6.534265 5.593402 6.774985 5.364892 16 17 18 19 16 Br 0.000000 17 H 4.463967 0.000000 18 H 3.718354 1.771354 0.000000 19 H 2.982355 1.761964 1.729416 0.000000 Stoichiometry C8H7BrO3 Framework group C1[X(C8H7BrO3)] Deg. of freedom 51 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 2.381913 -1.670137 0.931268 2 8 0 2.150509 -0.763349 -0.106056 3 6 0 1.158082 0.169347 -0.083971 4 6 0 -0.207048 -0.048082 0.003696 5 6 0 -1.104636 1.027615 0.119848 6 6 0 -0.594999 2.328496 0.067737 7 6 0 0.751440 2.573016 -0.119259 8 6 0 1.627635 1.498771 -0.193873 9 8 0 2.949492 1.721302 -0.339719 10 1 0 3.384037 0.853420 -0.340958 11 1 0 1.147181 3.578259 -0.180988 12 1 0 -1.304188 3.141524 0.155040 13 6 0 -2.567649 0.867432 0.286478 14 8 0 -3.341032 1.800643 0.322930 15 1 0 -2.948801 -0.166170 0.271346 16 35 0 -0.868989 -1.837104 -0.244971 17 1 0 3.447367 -1.880962 0.892634 18 1 0 2.126655 -1.217261 1.868809 19 1 0 1.822197 -2.557692 0.819320 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7712703 0.6767704 0.3741663 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 418 symmetry adapted cartesian basis functions of A symmetry. There are 392 symmetry adapted basis functions of A symmetry. 392 basis functions, 618 primitive gaussians, 418 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 986.5145739633 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 392 RedAO= T EigKep= 2.20D-06 NBF= 392 NBsUse= 391 1.00D-06 EigRej= 8.35D-07 NBFU= 391 Initial guess from the checkpoint file: "/scratch/webmo-13362/153782/Gau-20587.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.009033 -0.003168 0.010378 Ang= 1.62 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) = -3109.01198279 A.U. after 13 cycles NFock= 13 Conv=0.79D-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 -0.007975468 0.015781659 0.002078820 2 8 -0.008578520 -0.026921221 0.021708662 3 6 0.000909151 0.010945847 0.003920317 4 6 0.003665489 -0.004389755 0.000163617 5 6 0.000473937 0.002068984 -0.001159963 6 6 -0.001375189 -0.000162983 0.000656110 7 6 0.001434912 -0.000119745 0.000756439 8 6 0.001418160 0.002244419 -0.003568329 9 8 -0.000226096 0.000753334 -0.000088787 10 1 -0.000576766 -0.000932230 0.000231709 11 1 0.000158899 -0.000190302 0.000234777 12 1 0.000112683 0.000309811 0.000105504 13 6 -0.002779649 -0.012711745 0.005275151 14 8 0.001041953 0.004596057 -0.001698638 15 1 0.000505983 0.004164878 -0.002470609 16 35 -0.001531494 0.003624709 -0.002590418 17 1 -0.000940302 0.001539522 -0.004045544 18 1 0.004969631 0.014846890 -0.001559366 19 1 0.009292685 -0.015448128 -0.017949453 ------------------------------------------------------------------- Cartesian Forces: Max 0.026921221 RMS 0.007219105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026668718 RMS 0.005397841 Search for a local minimum. Step number 4 out of a maximum of 93 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= 1.09D-03 DEPred=-2.33D-03 R=-4.69D-01 Trust test=-4.69D-01 RLast= 8.29D-01 DXMaxT set to 4.24D-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 -0.58075. Iteration 1 RMS(Cart)= 0.09521488 RMS(Int)= 0.01267247 Iteration 2 RMS(Cart)= 0.03494635 RMS(Int)= 0.00086879 Iteration 3 RMS(Cart)= 0.00126970 RMS(Int)= 0.00016546 Iteration 4 RMS(Cart)= 0.00000131 RMS(Int)= 0.00016546 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64011 0.02667 0.02950 0.00000 0.02950 2.66961 R2 2.05375 0.00192 0.00110 0.00000 0.00110 2.05485 R3 2.02583 0.01526 0.01145 0.00000 0.01145 2.03729 R4 1.99415 0.02535 0.02290 0.00000 0.02290 2.01704 R5 2.57400 0.00308 0.00678 0.00000 0.00678 2.58078 R6 2.61748 0.00069 0.00397 0.00000 0.00397 2.62146 R7 2.67243 -0.00221 0.00374 0.00000 0.00376 2.67618 R8 2.65658 -0.00132 0.00357 0.00000 0.00355 2.66013 R9 3.63526 -0.00025 0.00688 0.00000 0.00688 3.64213 R10 2.64206 0.00124 -0.00179 0.00000 -0.00181 2.64025 R11 2.79899 -0.00055 0.00098 0.00000 0.00098 2.79997 R12 2.61005 0.00020 -0.00128 0.00000 -0.00128 2.60877 R13 2.04544 0.00021 -0.00001 0.00000 -0.00001 2.04542 R14 2.62344 0.00186 -0.00205 0.00000 -0.00204 2.62141 R15 2.04487 0.00008 0.00005 0.00000 0.00005 2.04492 R16 2.54805 0.00076 0.00119 0.00000 0.00119 2.54924 R17 1.83415 0.00030 -0.00058 0.00000 -0.00058 1.83357 R18 2.29143 0.00015 0.00024 0.00000 0.00024 2.29167 R19 2.08199 0.00037 -0.00091 0.00000 -0.00091 2.08108 A1 1.83578 0.00489 -0.00804 0.00000 -0.00801 1.82777 A2 1.91316 0.00519 0.00841 0.00000 0.00841 1.92157 A3 1.95982 -0.00371 -0.00925 0.00000 -0.00923 1.95060 A4 1.92460 -0.00359 -0.00123 0.00000 -0.00123 1.92337 A5 1.93164 -0.00294 -0.00410 0.00000 -0.00404 1.92759 A6 1.89842 0.00023 0.01330 0.00000 0.01330 1.91173 A7 2.15686 -0.01899 0.01767 0.00000 0.01767 2.17452 A8 2.22891 -0.00953 0.02529 0.00000 0.02525 2.25416 A9 1.98289 0.00784 -0.02217 0.00000 -0.02221 1.96068 A10 2.07114 0.00167 -0.00310 0.00000 -0.00303 2.06811 A11 2.11109 0.00017 -0.00180 0.00000 -0.00156 2.10953 A12 2.06797 -0.00425 0.01778 0.00000 0.01794 2.08590 A13 2.09739 0.00432 -0.01267 0.00000 -0.01247 2.08492 A14 2.06706 -0.00085 0.00467 0.00000 0.00469 2.07176 A15 2.16182 -0.00091 0.00138 0.00000 0.00137 2.16319 A16 2.05428 0.00176 -0.00606 0.00000 -0.00607 2.04821 A17 2.12365 0.00035 -0.00190 0.00000 -0.00186 2.12179 A18 2.04548 -0.00007 0.00059 0.00000 0.00058 2.04606 A19 2.11374 -0.00027 0.00145 0.00000 0.00144 2.11519 A20 2.07779 0.00023 0.00052 0.00000 0.00059 2.07838 A21 2.12787 -0.00034 0.00089 0.00000 0.00087 2.12874 A22 2.07711 0.00012 -0.00121 0.00000 -0.00123 2.07588 A23 2.11027 -0.00145 0.00433 0.00000 0.00442 2.11470 A24 2.08180 0.00085 0.00078 0.00000 0.00075 2.08255 A25 2.09075 0.00063 -0.00493 0.00000 -0.00496 2.08579 A26 1.86656 0.00058 0.00319 0.00000 0.00319 1.86975 A27 2.15333 0.00085 0.00028 0.00000 0.00108 2.15441 A28 2.02821 -0.00022 0.00207 0.00000 0.00287 2.03107 A29 2.09645 0.00026 0.00024 0.00000 0.00104 2.09749 D1 -2.63446 -0.00176 -0.11811 0.00000 -0.11815 -2.75261 D2 -0.56547 -0.00067 -0.11985 0.00000 -0.11985 -0.68532 D3 1.54669 0.00076 -0.10333 0.00000 -0.10329 1.44340 D4 -1.05706 0.00104 0.27289 0.00000 0.27288 -0.78419 D5 2.10904 0.00200 0.27226 0.00000 0.27228 2.38132 D6 3.05456 0.00209 0.04159 0.00000 0.04169 3.09626 D7 -0.21129 0.00455 0.08499 0.00000 0.08481 -0.12648 D8 -0.11263 0.00115 0.04206 0.00000 0.04212 -0.07051 D9 2.90470 0.00361 0.08546 0.00000 0.08524 2.98994 D10 -3.08372 -0.00197 -0.02945 0.00000 -0.02949 -3.11321 D11 0.02892 -0.00094 -0.01888 0.00000 -0.01891 0.01001 D12 0.07998 -0.00091 -0.03048 0.00000 -0.03049 0.04949 D13 -3.09057 0.00012 -0.01990 0.00000 -0.01991 -3.11048 D14 0.06320 -0.00069 -0.02289 0.00000 -0.02283 0.04038 D15 -3.08552 -0.00020 -0.02381 0.00000 -0.02373 -3.10926 D16 -2.95205 -0.00258 -0.06787 0.00000 -0.06807 -3.02012 D17 0.18241 -0.00209 -0.06879 0.00000 -0.06897 0.11344 D18 0.02214 -0.00032 -0.00887 0.00000 -0.00891 0.01323 D19 3.13726 0.00023 -0.00071 0.00000 -0.00073 3.13653 D20 -3.11276 -0.00077 -0.00803 0.00000 -0.00809 -3.12085 D21 0.00236 -0.00022 0.00012 0.00000 0.00009 0.00245 D22 -3.07906 -0.00501 -0.03916 0.00000 -0.03917 -3.11822 D23 -0.04703 0.00428 0.04844 0.00000 0.04843 0.00140 D24 0.05545 -0.00453 -0.04003 0.00000 -0.04002 0.01543 D25 3.08748 0.00475 0.04757 0.00000 0.04758 3.13505 D26 -0.05397 0.00062 0.02004 0.00000 0.02004 -0.03393 D27 3.11875 0.00009 0.00935 0.00000 0.00936 3.12811 D28 3.11513 0.00004 0.01157 0.00000 0.01155 3.12667 D29 0.00466 -0.00049 0.00089 0.00000 0.00087 0.00553 D30 0.00228 0.00002 -0.00013 0.00000 -0.00012 0.00217 D31 -3.11021 -0.00102 -0.01080 0.00000 -0.01081 -3.12102 D32 3.11366 0.00053 0.01026 0.00000 0.01027 3.12393 D33 0.00117 -0.00051 -0.00041 0.00000 -0.00042 0.00075 D34 -0.00320 0.00041 0.00518 0.00000 0.00516 0.00196 D35 3.10977 0.00140 0.01569 0.00000 0.01572 3.12549 Item Value Threshold Converged? Maximum Force 0.026669 0.000450 NO RMS Force 0.005398 0.000300 NO Maximum Displacement 0.512533 0.001800 NO RMS Displacement 0.125385 0.001200 NO Predicted change in Energy=-1.126642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047068 0.176575 0.065593 2 8 0 0.025528 -0.255014 1.410579 3 6 0 1.093175 -0.198121 2.260287 4 6 0 2.414622 -0.552763 2.031436 5 6 0 3.393981 -0.370327 3.025992 6 6 0 3.001932 0.130786 4.269876 7 6 0 1.683113 0.432694 4.544376 8 6 0 0.732735 0.271291 3.546866 9 8 0 -0.554596 0.586430 3.798393 10 1 0 -1.053933 0.420631 2.983146 11 1 0 1.370515 0.809513 5.509407 12 1 0 3.773444 0.257080 5.018467 13 6 0 4.829471 -0.687718 2.841592 14 8 0 5.661793 -0.548943 3.712579 15 1 0 5.119538 -1.087600 1.857352 16 35 0 2.890700 -1.428128 0.381677 17 1 0 -0.994355 0.371945 -0.178672 18 1 0 0.626496 1.081296 -0.023919 19 1 0 0.448443 -0.569951 -0.583163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412699 0.000000 3 C 2.459963 1.365690 0.000000 4 C 3.162559 2.486340 1.387215 0.000000 5 C 4.501654 3.737557 2.430981 1.407683 0.000000 6 C 5.138999 4.145286 2.791054 2.413045 1.397162 7 C 4.775116 3.611262 2.441929 2.796623 2.424335 8 C 3.549418 2.311031 1.416175 2.409219 2.786613 9 O 3.803127 2.597350 2.386722 3.638152 4.135607 10 H 3.127920 2.023537 2.348500 3.726140 4.517896 11 H 5.638017 4.443265 3.413067 3.878433 3.413764 12 H 6.198654 5.227424 3.872803 3.380029 2.123108 13 C 5.596834 5.031193 3.812811 2.550699 1.481679 14 O 6.734390 6.095332 4.806713 3.656552 2.376189 15 H 5.526164 5.180902 4.143082 2.762776 2.204030 16 Br 3.280430 3.262521 2.876315 1.927335 2.892169 17 H 1.087381 1.989713 3.260564 4.166628 5.484372 18 H 1.078086 2.050529 2.659379 3.176795 4.366708 19 H 1.067374 2.062292 2.939242 3.271435 4.662837 6 7 8 9 10 6 C 0.000000 7 C 1.380501 0.000000 8 C 2.385737 1.387189 0.000000 9 O 3.616462 2.363782 1.349000 0.000000 10 H 4.264941 3.151032 1.879432 0.970285 0.000000 11 H 2.158386 1.082126 2.132607 2.585225 3.522949 12 H 1.082390 2.150601 3.378124 4.508767 5.241454 13 C 2.459643 3.748916 4.266188 5.614900 5.988566 14 O 2.801334 4.181554 4.999585 6.319804 6.824450 15 H 3.433510 4.619568 4.893372 6.226220 6.453985 16 Br 4.190546 4.716883 4.190855 5.253804 5.074020 17 H 5.984818 5.429522 4.107628 4.007049 3.162754 18 H 4.998284 4.733545 3.663046 4.031122 3.507529 19 H 5.528411 5.368553 4.224411 4.641265 3.994615 11 12 13 14 15 11 H 0.000000 12 H 2.514015 0.000000 13 C 4.617718 2.597427 0.000000 14 O 4.846551 2.433286 1.212698 0.000000 15 H 5.567021 3.689551 1.101259 2.006504 0.000000 16 Br 5.797553 5.011884 3.218419 4.421180 2.694679 17 H 6.175624 7.053748 6.645437 7.764933 6.607221 18 H 5.589735 6.000689 5.385682 6.478681 5.332047 19 H 6.314472 6.566420 5.562034 6.755210 5.295584 16 17 18 19 16 Br 0.000000 17 H 4.318323 0.000000 18 H 3.404165 1.776031 0.000000 19 H 2.762609 1.769872 1.752447 0.000000 Stoichiometry C8H7BrO3 Framework group C1[X(C8H7BrO3)] Deg. of freedom 51 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 2.324906 -1.815801 0.704021 2 8 0 2.210744 -0.671974 -0.117166 3 6 0 1.171855 0.213404 -0.073295 4 6 0 -0.190989 -0.037776 -0.010601 5 6 0 -1.116566 1.018747 0.082329 6 6 0 -0.640167 2.332009 0.061118 7 6 0 0.706182 2.610501 -0.063654 8 6 0 1.608910 1.559283 -0.129366 9 8 0 2.928493 1.821807 -0.227251 10 1 0 3.389136 0.968034 -0.245484 11 1 0 1.081020 3.625204 -0.093127 12 1 0 -1.372845 3.125810 0.129183 13 6 0 -2.581721 0.827724 0.192805 14 8 0 -3.372889 1.745086 0.248797 15 1 0 -2.939983 -0.213593 0.201651 16 35 0 -0.832117 -1.846794 -0.186749 17 1 0 3.387397 -2.047054 0.709636 18 1 0 1.987791 -1.589915 1.702820 19 1 0 1.766333 -2.638598 0.316352 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7672758 0.6875160 0.3706246 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 418 symmetry adapted cartesian basis functions of A symmetry. There are 392 symmetry adapted basis functions of A symmetry. 392 basis functions, 618 primitive gaussians, 418 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 986.7899229451 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 392 RedAO= T EigKep= 1.98D-06 NBF= 392 NBsUse= 391 1.00D-06 EigRej= 8.13D-07 NBFU= 391 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/153782/Gau-20587.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.002917 -0.000812 0.003957 Ang= 0.57 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.006340 0.002524 -0.006441 Ang= -1.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3109.01384382 A.U. after 12 cycles NFock= 12 Conv=0.22D-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 -0.004666902 0.008993408 0.000800039 2 8 -0.005524689 -0.015169785 0.014016541 3 6 0.000278603 0.008157571 0.001858771 4 6 0.002733684 -0.002686323 -0.000002966 5 6 0.000430015 0.000098098 -0.000295653 6 6 -0.000857045 -0.000362749 0.000305921 7 6 0.000813366 -0.000261291 0.000278364 8 6 0.000755006 0.001283512 -0.002119918 9 8 -0.000114572 0.000072957 -0.000288829 10 1 -0.000411636 -0.000220974 -0.000151330 11 1 0.000115866 -0.000069811 0.000106116 12 1 0.000093675 0.000211160 0.000056727 13 6 -0.000993864 -0.002981713 0.001123833 14 8 0.000135414 0.001099250 -0.000514458 15 1 -0.000030052 0.000997764 -0.000839682 16 35 -0.000688462 0.001018838 -0.000230414 17 1 -0.000427925 0.001026219 -0.002483667 18 1 0.004414999 0.008927811 -0.002645813 19 1 0.003944517 -0.010133945 -0.008973582 ------------------------------------------------------------------- Cartesian Forces: Max 0.015169785 RMS 0.004152046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015423973 RMS 0.003007404 Search for a local minimum. Step number 5 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00319 0.01004 0.01073 0.01725 0.02008 Eigenvalues --- 0.02041 0.02105 0.02131 0.02209 0.02255 Eigenvalues --- 0.02309 0.02324 0.02346 0.02769 0.10067 Eigenvalues --- 0.10645 0.15991 0.15998 0.15998 0.16000 Eigenvalues --- 0.16020 0.16274 0.16490 0.16695 0.21999 Eigenvalues --- 0.22483 0.24471 0.24805 0.24942 0.24981 Eigenvalues --- 0.25001 0.25561 0.33474 0.33588 0.34320 Eigenvalues --- 0.34822 0.35363 0.35695 0.35731 0.40532 Eigenvalues --- 0.40587 0.42238 0.45607 0.47122 0.48525 Eigenvalues --- 0.49525 0.53360 0.54702 0.56390 0.73926 Eigenvalues --- 0.98599 RFO step: Lambda=-2.18207612D-03 EMin= 3.19328414D-03 Quartic linear search produced a step of 0.04907. Iteration 1 RMS(Cart)= 0.08704397 RMS(Int)= 0.01403882 Iteration 2 RMS(Cart)= 0.04141457 RMS(Int)= 0.00103016 Iteration 3 RMS(Cart)= 0.00138142 RMS(Int)= 0.00020682 Iteration 4 RMS(Cart)= 0.00000174 RMS(Int)= 0.00020682 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66961 0.01542 -0.00105 0.00120 0.00015 2.66977 R2 2.05485 0.00115 -0.00004 0.00115 0.00111 2.05597 R3 2.03729 0.01009 -0.00041 0.00703 0.00662 2.04391 R4 2.01704 0.01403 -0.00081 0.00720 0.00639 2.02343 R5 2.58078 0.00158 -0.00024 -0.00263 -0.00287 2.57791 R6 2.62146 0.00128 -0.00014 -0.00033 -0.00048 2.62098 R7 2.67618 -0.00205 -0.00013 -0.00651 -0.00665 2.66954 R8 2.66013 -0.00123 -0.00013 -0.00488 -0.00501 2.65513 R9 3.64213 -0.00044 -0.00024 -0.00695 -0.00720 3.63494 R10 2.64025 0.00055 0.00006 0.00219 0.00226 2.64251 R11 2.79997 -0.00065 -0.00003 -0.00214 -0.00217 2.79779 R12 2.60877 0.00020 0.00004 0.00098 0.00103 2.60980 R13 2.04542 0.00013 0.00000 0.00024 0.00024 2.04566 R14 2.62141 0.00103 0.00007 0.00311 0.00318 2.62459 R15 2.04492 0.00004 0.00000 0.00004 0.00004 2.04496 R16 2.54924 0.00039 -0.00004 -0.00036 -0.00040 2.54884 R17 1.83357 0.00038 0.00002 0.00089 0.00091 1.83448 R18 2.29167 -0.00015 -0.00001 -0.00031 -0.00032 2.29135 R19 2.08108 0.00037 0.00003 0.00150 0.00153 2.08261 A1 1.82777 0.00284 0.00029 0.01529 0.01553 1.84330 A2 1.92157 0.00274 -0.00030 0.00474 0.00442 1.92598 A3 1.95060 -0.00051 0.00033 0.00095 0.00126 1.95185 A4 1.92337 -0.00241 0.00004 -0.00639 -0.00640 1.91697 A5 1.92759 -0.00214 0.00015 -0.00449 -0.00439 1.92320 A6 1.91173 -0.00045 -0.00047 -0.00923 -0.00972 1.90201 A7 2.17452 -0.01120 -0.00063 -0.04126 -0.04189 2.13263 A8 2.25416 -0.00343 -0.00090 -0.02637 -0.02726 2.22691 A9 1.96068 0.00271 0.00078 0.02237 0.02315 1.98383 A10 2.06811 0.00071 0.00011 0.00377 0.00382 2.07192 A11 2.10953 0.00019 0.00008 0.00194 0.00194 2.11147 A12 2.08590 -0.00149 -0.00062 -0.01520 -0.01584 2.07007 A13 2.08492 0.00133 0.00046 0.01227 0.01270 2.09763 A14 2.07176 -0.00051 -0.00016 -0.00468 -0.00488 2.06688 A15 2.16319 -0.00100 -0.00005 -0.00420 -0.00424 2.15894 A16 2.04821 0.00151 0.00021 0.00893 0.00915 2.05736 A17 2.12179 0.00013 0.00007 0.00195 0.00200 2.12378 A18 2.04606 -0.00001 -0.00002 -0.00032 -0.00033 2.04574 A19 2.11519 -0.00011 -0.00005 -0.00163 -0.00167 2.11352 A20 2.07838 0.00019 -0.00001 0.00024 0.00020 2.07858 A21 2.12874 -0.00023 -0.00003 -0.00166 -0.00168 2.12707 A22 2.07588 0.00005 0.00004 0.00134 0.00140 2.07728 A23 2.11470 -0.00068 -0.00015 -0.00459 -0.00478 2.10992 A24 2.08255 -0.00023 -0.00003 -0.00143 -0.00144 2.08111 A25 2.08579 0.00092 0.00017 0.00609 0.00628 2.09207 A26 1.86975 0.00038 -0.00011 -0.00044 -0.00056 1.86920 A27 2.15441 0.00032 0.00003 0.00178 0.00075 2.15516 A28 2.03107 -0.00049 -0.00003 -0.00238 -0.00347 2.02760 A29 2.09749 0.00022 0.00003 0.00226 0.00123 2.09872 D1 -2.75261 0.00007 0.00418 0.09033 0.09450 -2.65810 D2 -0.68532 0.00018 0.00425 0.09372 0.09800 -0.58732 D3 1.44340 0.00118 0.00366 0.08592 0.08956 1.53295 D4 -0.78419 -0.00220 -0.00967 -0.27398 -0.28362 -1.06781 D5 2.38132 -0.00146 -0.00964 -0.26243 -0.27210 2.10923 D6 3.09626 0.00104 -0.00147 -0.01156 -0.01324 3.08301 D7 -0.12648 0.00143 -0.00302 -0.02513 -0.02820 -0.15468 D8 -0.07051 0.00027 -0.00149 -0.02354 -0.02509 -0.09560 D9 2.98994 0.00067 -0.00304 -0.03711 -0.04004 2.94990 D10 -3.11321 -0.00099 0.00104 0.00422 0.00510 -3.10811 D11 0.01001 -0.00058 0.00067 0.00864 0.00915 0.01916 D12 0.04949 -0.00027 0.00108 0.01491 0.01601 0.06550 D13 -3.11048 0.00014 0.00070 0.01933 0.02007 -3.09041 D14 0.04038 -0.00013 0.00081 0.01491 0.01567 0.05604 D15 -3.10926 0.00001 0.00085 0.02232 0.02308 -3.08617 D16 -3.02012 -0.00040 0.00239 0.02974 0.03217 -2.98794 D17 0.11344 -0.00026 0.00243 0.03714 0.03959 0.15303 D18 0.01323 -0.00014 0.00031 0.00253 0.00287 0.01610 D19 3.13653 0.00008 0.00002 0.00286 0.00291 3.13944 D20 -3.12085 -0.00026 0.00028 -0.00433 -0.00406 -3.12491 D21 0.00245 -0.00003 -0.00001 -0.00400 -0.00402 -0.00157 D22 -3.11822 -0.00122 0.00139 -0.05101 -0.04961 3.11535 D23 0.00140 0.00106 -0.00172 0.03671 0.03495 0.03635 D24 0.01543 -0.00110 0.00142 -0.04376 -0.04229 -0.02686 D25 3.13505 0.00119 -0.00169 0.04397 0.04227 -3.10586 D26 -0.03393 0.00017 -0.00071 -0.01079 -0.01149 -0.04542 D27 3.12811 0.00002 -0.00033 -0.00683 -0.00718 3.12093 D28 3.12667 -0.00007 -0.00041 -0.01115 -0.01154 3.11513 D29 0.00553 -0.00022 -0.00003 -0.00719 -0.00724 -0.00171 D30 0.00217 0.00003 0.00001 0.00196 0.00192 0.00409 D31 -3.12102 -0.00037 0.00038 -0.00239 -0.00208 -3.12309 D32 3.12393 0.00018 -0.00036 -0.00192 -0.00229 3.12164 D33 0.00075 -0.00023 0.00001 -0.00627 -0.00629 -0.00554 D34 0.00196 0.00002 -0.00018 0.00036 0.00016 0.00212 D35 3.12549 0.00041 -0.00055 0.00459 0.00405 3.12954 Item Value Threshold Converged? Maximum Force 0.015424 0.000450 NO RMS Force 0.003007 0.000300 NO Maximum Displacement 0.446581 0.001800 NO RMS Displacement 0.115601 0.001200 NO Predicted change in Energy=-1.321683D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048953 0.253812 0.125668 2 8 0 0.058447 -0.401258 1.377364 3 6 0 1.098920 -0.282967 2.251656 4 6 0 2.419924 -0.654381 2.049999 5 6 0 3.398614 -0.404310 3.026599 6 6 0 2.998799 0.167539 4.238433 7 6 0 1.676076 0.469183 4.496705 8 6 0 0.727223 0.247783 3.506943 9 8 0 -0.565757 0.556819 3.734828 10 1 0 -1.057773 0.339882 2.926592 11 1 0 1.360730 0.894337 5.440551 12 1 0 3.768429 0.349835 4.977542 13 6 0 4.835498 -0.712914 2.847450 14 8 0 5.680744 -0.471332 3.682572 15 1 0 5.124777 -1.130303 1.869358 16 35 0 2.862279 -1.664449 0.473915 17 1 0 -1.000470 0.410208 -0.115026 18 1 0 0.555312 1.206953 0.196102 19 1 0 0.518946 -0.334759 -0.635386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412781 0.000000 3 C 2.431129 1.364171 0.000000 4 C 3.185808 2.468418 1.386963 0.000000 5 C 4.479816 3.725144 2.429785 1.405032 0.000000 6 C 5.062003 4.141849 2.785638 2.408297 1.398359 7 C 4.669034 3.620039 2.437024 2.793220 2.427209 8 C 3.448639 2.324569 1.412658 2.408698 2.791467 9 O 3.673651 2.620148 2.382475 3.635925 4.140241 10 H 3.012877 2.048254 2.344100 3.721741 4.519205 11 H 5.511716 4.459147 3.409346 3.875082 3.415644 12 H 6.114279 5.223924 3.867450 3.376007 2.124071 13 C 5.590499 5.007844 3.808128 2.544475 1.480529 14 O 6.700334 6.076933 4.803760 3.651266 2.375481 15 H 5.542583 5.142107 4.131786 2.752337 2.201343 16 Br 3.422836 3.205206 2.859771 1.923526 2.896860 17 H 1.087971 2.001752 3.238690 4.185664 5.466735 18 H 1.081591 2.056355 2.596281 3.221534 4.323453 19 H 1.070753 2.065828 2.945176 3.305627 4.659126 6 7 8 9 10 6 C 0.000000 7 C 1.381047 0.000000 8 C 2.387797 1.388873 0.000000 9 O 3.620941 2.369378 1.348789 0.000000 10 H 4.266897 3.155298 1.879229 0.970766 0.000000 11 H 2.157914 1.082147 2.134994 2.595142 3.532218 12 H 1.082517 2.150207 3.379647 4.513574 5.243923 13 C 2.466474 3.754910 4.270340 5.619005 5.987094 14 O 2.812466 4.193417 5.008527 6.330766 6.829143 15 H 3.437542 4.621131 4.890735 6.221618 6.442291 16 Br 4.188844 4.705561 4.173051 5.226759 5.039819 17 H 5.916557 5.332489 4.016213 3.877092 3.042971 18 H 4.836472 4.505065 3.451265 3.768561 3.287770 19 H 5.491456 5.321995 4.188273 4.590235 3.953337 11 12 13 14 15 11 H 0.000000 12 H 2.511548 0.000000 13 C 4.624007 2.608709 0.000000 14 O 4.859842 2.451165 1.212531 0.000000 15 H 5.569617 3.700175 1.102071 2.007756 0.000000 16 Br 5.785283 5.016084 3.229965 4.434270 2.711359 17 H 6.055913 6.977126 6.640497 7.735469 6.620393 18 H 5.315136 5.824169 5.388463 6.422007 5.398386 19 H 6.255900 6.521715 5.559296 6.731090 5.302859 16 17 18 19 16 Br 0.000000 17 H 4.424012 0.000000 18 H 3.693809 1.775405 0.000000 19 H 2.913732 1.770416 1.752019 0.000000 Stoichiometry C8H7BrO3 Framework group C1[X(C8H7BrO3)] Deg. of freedom 51 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 2.344021 -1.704582 0.913196 2 8 0 2.146176 -0.776793 -0.133712 3 6 0 1.162015 0.166954 -0.092092 4 6 0 -0.207397 -0.041207 -0.021054 5 6 0 -1.098650 1.039752 0.085305 6 6 0 -0.578511 2.337279 0.049459 7 6 0 0.773471 2.572768 -0.105398 8 6 0 1.643651 1.492455 -0.173794 9 8 0 2.969282 1.704917 -0.303390 10 1 0 3.397527 0.833897 -0.321177 11 1 0 1.177073 3.575733 -0.152411 12 1 0 -1.282777 3.155335 0.130926 13 6 0 -2.563636 0.885021 0.233094 14 8 0 -3.326525 1.820083 0.350949 15 1 0 -2.939598 -0.149191 0.293233 16 35 0 -0.879007 -1.831270 -0.232165 17 1 0 3.400711 -1.961575 0.880905 18 1 0 2.105202 -1.252689 1.866399 19 1 0 1.745858 -2.583353 0.784837 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7712759 0.6786611 0.3739226 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 418 symmetry adapted cartesian basis functions of A symmetry. There are 392 symmetry adapted basis functions of A symmetry. 392 basis functions, 618 primitive gaussians, 418 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 986.5674329471 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 392 RedAO= T EigKep= 2.10D-06 NBF= 392 NBsUse= 391 1.00D-06 EigRej= 8.24D-07 NBFU= 391 Initial guess from the checkpoint file: "/scratch/webmo-13362/153782/Gau-20587.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.005665 -0.001886 0.010491 Ang= 1.38 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) = -3109.01511041 A.U. after 13 cycles NFock= 13 Conv=0.76D-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 -0.003107088 0.010142436 -0.000913321 2 8 -0.006666737 -0.018005923 0.011358937 3 6 0.001679614 0.008878794 0.003202267 4 6 0.002104078 -0.003480229 -0.000147411 5 6 -0.000466629 -0.002459796 0.000507158 6 6 -0.001309954 -0.000037614 0.000676163 7 6 0.001243388 0.000202085 0.000745379 8 6 0.000805353 0.000764399 -0.002677340 9 8 0.000067216 0.001070104 0.000235444 10 1 -0.000139518 -0.000801088 0.000193941 11 1 0.000152556 -0.000090444 0.000159155 12 1 0.000057094 0.000117320 0.000122733 13 6 0.000724311 0.005344383 -0.002127583 14 8 -0.000353349 -0.001991287 0.000863990 15 1 -0.000486569 -0.001892223 0.000566164 16 35 -0.001502493 0.002387142 -0.001631895 17 1 -0.000379791 0.000538000 -0.002015574 18 1 0.002536454 0.007723805 -0.000268088 19 1 0.005042063 -0.008409866 -0.008850119 ------------------------------------------------------------------- Cartesian Forces: Max 0.018005923 RMS 0.004269611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015282666 RMS 0.003257970 Search for a local minimum. Step number 6 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -1.27D-03 DEPred=-1.32D-03 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 4.48D-01 DXNew= 7.1352D-01 1.3432D+00 Trust test= 9.58D-01 RLast= 4.48D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01003 0.01035 0.01732 0.02014 Eigenvalues --- 0.02054 0.02104 0.02153 0.02243 0.02264 Eigenvalues --- 0.02291 0.02325 0.02451 0.08458 0.10036 Eigenvalues --- 0.10526 0.14879 0.15994 0.15998 0.16001 Eigenvalues --- 0.16017 0.16058 0.16586 0.16697 0.19006 Eigenvalues --- 0.22010 0.22486 0.24489 0.24868 0.24967 Eigenvalues --- 0.24983 0.25061 0.28018 0.33525 0.33603 Eigenvalues --- 0.34336 0.34826 0.35624 0.35695 0.35731 Eigenvalues --- 0.40593 0.41611 0.42620 0.45652 0.47156 Eigenvalues --- 0.48518 0.50081 0.53359 0.54745 0.57569 Eigenvalues --- 0.98600 RFO step: Lambda=-7.07432840D-03 EMin= 5.04975781D-03 Quartic linear search produced a step of 0.10030. Iteration 1 RMS(Cart)= 0.10199813 RMS(Int)= 0.01229050 Iteration 2 RMS(Cart)= 0.02926033 RMS(Int)= 0.00059816 Iteration 3 RMS(Cart)= 0.00061190 RMS(Int)= 0.00047085 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00047085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66977 0.01528 0.00002 0.07386 0.07387 2.74364 R2 2.05597 0.00089 0.00011 0.00586 0.00598 2.06194 R3 2.04391 0.00798 0.00066 0.04880 0.04946 2.09337 R4 2.02343 0.01313 0.00064 0.07785 0.07849 2.10192 R5 2.57791 0.00310 -0.00029 0.00767 0.00738 2.58529 R6 2.62098 -0.00025 -0.00005 0.00160 0.00165 2.62263 R7 2.66954 -0.00130 -0.00067 -0.01340 -0.01401 2.65552 R8 2.65513 -0.00073 -0.00050 -0.00856 -0.00897 2.64616 R9 3.63494 -0.00026 -0.00072 -0.00946 -0.01018 3.62476 R10 2.64251 0.00109 0.00023 0.00548 0.00566 2.64817 R11 2.79779 -0.00033 -0.00022 -0.00477 -0.00499 2.79281 R12 2.60980 -0.00029 0.00010 0.00048 0.00045 2.61025 R13 2.04566 0.00014 0.00002 0.00091 0.00094 2.04660 R14 2.62459 0.00136 0.00032 0.00765 0.00789 2.63249 R15 2.04496 0.00006 0.00000 0.00033 0.00033 2.04529 R16 2.54884 0.00020 -0.00004 0.00073 0.00069 2.54953 R17 1.83448 0.00009 0.00009 0.00147 0.00156 1.83604 R18 2.29135 -0.00005 -0.00003 -0.00059 -0.00062 2.29073 R19 2.08261 0.00008 0.00015 0.00235 0.00250 2.08511 A1 1.84330 0.00244 0.00156 0.03641 0.03773 1.88103 A2 1.92598 0.00198 0.00044 0.02933 0.02954 1.95553 A3 1.95185 -0.00235 0.00013 -0.02529 -0.02507 1.92678 A4 1.91697 -0.00148 -0.00064 -0.01996 -0.02116 1.89581 A5 1.92320 -0.00132 -0.00044 -0.02118 -0.02151 1.90169 A6 1.90201 0.00071 -0.00097 0.00093 0.00003 1.90204 A7 2.13263 -0.01417 -0.00420 -0.13563 -0.13983 1.99280 A8 2.22691 -0.00764 -0.00273 -0.06482 -0.06778 2.15912 A9 1.98383 0.00637 0.00232 0.05342 0.05523 2.03907 A10 2.07192 0.00124 0.00038 0.01022 0.01062 2.08254 A11 2.11147 0.00001 0.00019 0.00342 0.00335 2.11482 A12 2.07007 -0.00364 -0.00159 -0.03106 -0.03340 2.03667 A13 2.09763 0.00374 0.00127 0.03293 0.03356 2.13118 A14 2.06688 -0.00057 -0.00049 -0.00832 -0.00868 2.05820 A15 2.15894 -0.00011 -0.00043 -0.00694 -0.00755 2.15139 A16 2.05736 0.00067 0.00092 0.01527 0.01598 2.07334 A17 2.12378 0.00032 0.00020 0.00440 0.00453 2.12831 A18 2.04574 -0.00008 -0.00003 -0.00054 -0.00063 2.04510 A19 2.11352 -0.00024 -0.00017 -0.00352 -0.00375 2.10977 A20 2.07858 -0.00003 0.00002 0.00165 0.00161 2.08019 A21 2.12707 -0.00018 -0.00017 -0.00401 -0.00418 2.12289 A22 2.07728 0.00022 0.00014 0.00264 0.00278 2.08005 A23 2.10992 -0.00092 -0.00048 -0.00943 -0.00991 2.10000 A24 2.08111 0.00099 -0.00014 0.00231 0.00195 2.08305 A25 2.09207 -0.00007 0.00063 0.00752 0.00791 2.09998 A26 1.86920 -0.00008 -0.00006 0.00114 0.00108 1.87028 A27 2.15516 0.00020 0.00008 0.00252 0.00234 2.15750 A28 2.02760 -0.00020 -0.00035 -0.00592 -0.00653 2.02107 A29 2.09872 0.00022 0.00012 0.00566 0.00552 2.10424 D1 -2.65810 -0.00108 0.00948 -0.01451 -0.00557 -2.66367 D2 -0.58732 -0.00040 0.00983 -0.00198 0.00836 -0.57897 D3 1.53295 0.00029 0.00898 0.00244 0.01146 1.54441 D4 -1.06781 0.00011 -0.02845 -0.21834 -0.24669 -1.31450 D5 2.10923 0.00084 -0.02729 -0.17882 -0.20621 1.90301 D6 3.08301 0.00140 -0.00133 0.06221 0.05990 -3.14027 D7 -0.15468 0.00295 -0.00283 0.12708 0.12230 -0.03238 D8 -0.09560 0.00071 -0.00252 0.02159 0.01922 -0.07638 D9 2.94990 0.00226 -0.00402 0.08645 0.08162 3.03151 D10 -3.10811 -0.00140 0.00051 -0.05800 -0.05922 3.11586 D11 0.01916 -0.00089 0.00092 -0.02566 -0.02624 -0.00708 D12 0.06550 -0.00053 0.00161 -0.02051 -0.01881 0.04669 D13 -3.09041 -0.00002 0.00201 0.01183 0.01417 -3.07625 D14 0.05604 -0.00037 0.00157 -0.00578 -0.00422 0.05182 D15 -3.08617 -0.00004 0.00232 0.01848 0.02089 -3.06528 D16 -2.98794 -0.00154 0.00323 -0.06814 -0.06628 -3.05423 D17 0.15303 -0.00121 0.00397 -0.04387 -0.04117 0.11186 D18 0.01610 -0.00031 0.00029 -0.01360 -0.01337 0.00273 D19 3.13944 0.00011 0.00029 0.00754 0.00797 -3.13577 D20 -3.12491 -0.00062 -0.00041 -0.03643 -0.03732 3.12095 D21 -0.00157 -0.00020 -0.00040 -0.01529 -0.01598 -0.01755 D22 3.11535 0.00193 -0.00498 0.01348 0.00829 3.12364 D23 0.03635 -0.00205 0.00351 -0.02832 -0.02504 0.01131 D24 -0.02686 0.00226 -0.00424 0.03762 0.03360 0.00674 D25 -3.10586 -0.00172 0.00424 -0.00419 0.00027 -3.10560 D26 -0.04542 0.00052 -0.00115 0.01518 0.01424 -0.03118 D27 3.12093 0.00014 -0.00072 0.00171 0.00097 3.12190 D28 3.11513 0.00008 -0.00116 -0.00681 -0.00792 3.10721 D29 -0.00171 -0.00030 -0.00073 -0.02028 -0.02120 -0.02290 D30 0.00409 -0.00007 0.00019 0.00215 0.00212 0.00621 D31 -3.12309 -0.00060 -0.00021 -0.03034 -0.03113 3.12897 D32 3.12164 0.00029 -0.00023 0.01513 0.01497 3.13661 D33 -0.00554 -0.00024 -0.00063 -0.01736 -0.01828 -0.02382 D34 0.00212 0.00048 0.00002 0.02263 0.02235 0.02447 D35 3.12954 0.00098 0.00041 0.05448 0.05518 -3.09846 Item Value Threshold Converged? Maximum Force 0.015283 0.000450 NO RMS Force 0.003258 0.000300 NO Maximum Displacement 0.453842 0.001800 NO RMS Displacement 0.104701 0.001200 NO Predicted change in Energy=-4.191091D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094873 0.276431 0.200766 2 8 0 0.075794 -0.582071 1.371469 3 6 0 1.080343 -0.332266 2.265957 4 6 0 2.400118 -0.713272 2.068187 5 6 0 3.386505 -0.431202 3.021223 6 6 0 2.989587 0.192375 4.211768 7 6 0 1.671664 0.523945 4.458922 8 6 0 0.711661 0.265448 3.483133 9 8 0 -0.584405 0.566620 3.706115 10 1 0 -1.084973 0.273668 2.926626 11 1 0 1.367969 0.989199 5.387755 12 1 0 3.763081 0.409906 4.937925 13 6 0 4.819327 -0.731062 2.818094 14 8 0 5.680733 -0.473320 3.631100 15 1 0 5.081296 -1.189864 1.849409 16 35 0 2.784018 -1.687930 0.461352 17 1 0 -0.928463 0.358445 -0.168869 18 1 0 0.468404 1.292382 0.436265 19 1 0 0.732138 -0.167756 -0.595332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.451873 0.000000 3 C 2.367842 1.368075 0.000000 4 C 3.127448 2.430044 1.387835 0.000000 5 C 4.392102 3.702061 2.428703 1.400285 0.000000 6 C 4.947178 4.142132 2.776084 2.400544 1.401353 7 C 4.547464 3.647251 2.427314 2.788722 2.433099 8 C 3.339832 2.362570 1.405242 2.410571 2.802405 9 O 3.582332 2.684386 2.377696 3.637075 4.151247 10 H 2.970246 2.120892 2.343551 3.722477 4.527683 11 H 5.388289 4.502128 3.402149 3.870823 3.419431 12 H 5.992849 5.224913 3.858409 3.369657 2.126739 13 C 5.494171 4.961455 3.800513 2.532834 1.477889 14 O 6.597814 6.044262 4.800740 3.641800 2.374280 15 H 5.452748 5.064868 4.112981 2.731980 2.195685 16 Br 3.340378 3.063612 2.827885 1.918138 2.914668 17 H 1.091134 2.065368 3.231216 4.151198 5.423944 18 H 1.107764 2.131273 2.522246 3.227590 4.262401 19 H 1.112287 2.114416 2.887090 3.189683 4.493833 6 7 8 9 10 6 C 0.000000 7 C 1.381284 0.000000 8 C 2.392738 1.393051 0.000000 9 O 3.628934 2.378736 1.349153 0.000000 10 H 4.273200 3.163798 1.880867 0.971593 0.000000 11 H 2.155811 1.082322 2.140594 2.611177 3.547684 12 H 1.083013 2.148599 3.383556 4.521344 5.250478 13 C 2.478510 3.764990 4.278812 5.627867 5.990161 14 O 2.832418 4.213368 5.025868 6.351304 6.843176 15 H 3.444789 4.623018 4.886788 6.215526 6.428468 16 Br 4.200408 4.702158 4.152289 5.192086 4.989443 17 H 5.879513 5.310791 4.004468 3.895794 3.100608 18 H 4.671274 4.268501 3.224464 3.510991 3.106873 19 H 5.322968 5.187162 4.101458 4.557965 3.987599 11 12 13 14 15 11 H 0.000000 12 H 2.504894 0.000000 13 C 4.634041 2.628906 0.000000 14 O 4.881059 2.482996 1.212201 0.000000 15 H 5.572882 3.719662 1.103394 2.011762 0.000000 16 Br 5.782876 5.039760 3.257654 4.462458 2.729882 17 H 6.045454 6.934881 6.568566 7.668968 6.525941 18 H 5.041665 5.647885 5.357048 6.363415 5.425615 19 H 6.127002 6.335396 5.354802 6.514959 5.092802 16 17 18 19 16 Br 0.000000 17 H 4.285714 0.000000 18 H 3.774249 1.785963 0.000000 19 H 2.763643 1.793420 1.807139 0.000000 Stoichiometry C8H7BrO3 Framework group C1[X(C8H7BrO3)] Deg. of freedom 51 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 2.265455 -1.605472 0.981656 2 8 0 2.055760 -0.851918 -0.241504 3 6 0 1.149165 0.165896 -0.124160 4 6 0 -0.223766 -0.028452 -0.066063 5 6 0 -1.104548 1.053628 0.052775 6 6 0 -0.561543 2.345491 0.047556 7 6 0 0.796516 2.566917 -0.073244 8 6 0 1.658072 1.475366 -0.155884 9 8 0 2.987144 1.665262 -0.289000 10 1 0 3.395725 0.787242 -0.367332 11 1 0 1.208830 3.567395 -0.094750 12 1 0 -1.253124 3.173134 0.145736 13 6 0 -2.565316 0.896108 0.212465 14 8 0 -3.331456 1.827621 0.333887 15 1 0 -2.935558 -0.142802 0.245102 16 35 0 -0.844970 -1.837171 -0.214039 17 1 0 3.275595 -2.016830 0.950438 18 1 0 2.170339 -0.969189 1.883454 19 1 0 1.536356 -2.442598 1.051056 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7726796 0.6895324 0.3785167 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 418 symmetry adapted cartesian basis functions of A symmetry. There are 392 symmetry adapted basis functions of A symmetry. 392 basis functions, 618 primitive gaussians, 418 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 990.2074783982 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 392 RedAO= T EigKep= 2.09D-06 NBF= 392 NBsUse= 391 1.00D-06 EigRej= 8.29D-07 NBFU= 391 Initial guess from the checkpoint file: "/scratch/webmo-13362/153782/Gau-20587.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004490 0.002145 0.001340 Ang= 0.59 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) = -3109.01634512 A.U. after 13 cycles NFock= 13 Conv=0.71D-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 0.006239990 0.002186913 -0.011553576 2 8 -0.004188584 0.009520652 -0.006669643 3 6 0.004926634 -0.002863162 0.003931522 4 6 -0.000255922 0.000322165 -0.000397861 5 6 -0.000642435 -0.000384404 -0.000374200 6 6 -0.000575807 0.000993767 0.000101104 7 6 0.000816864 0.000477490 -0.000067740 8 6 0.000246987 -0.002484999 -0.001375812 9 8 -0.000583767 0.001696508 -0.000542643 10 1 0.000071258 -0.000441929 0.001072871 11 1 -0.000019829 -0.000030672 -0.000054631 12 1 -0.000145076 -0.000415570 0.000163980 13 6 0.000611975 0.001236902 -0.000289102 14 8 0.000109095 -0.000700003 0.000392057 15 1 0.000012174 -0.000550678 0.000784672 16 35 0.003674667 -0.001442526 0.000125136 17 1 0.000348280 -0.002568630 0.002585468 18 1 -0.002761903 -0.010009542 0.001281330 19 1 -0.007884600 0.005457718 0.010887068 ------------------------------------------------------------------- Cartesian Forces: Max 0.011553576 RMS 0.003619605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014486507 RMS 0.003382878 Search for a local minimum. Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 7 DE= -1.23D-03 DEPred=-4.19D-03 R= 2.95D-01 Trust test= 2.95D-01 RLast= 4.46D-01 DXMaxT set to 7.14D-01 ITU= 0 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00579 0.01004 0.01013 0.01729 0.01979 Eigenvalues --- 0.02048 0.02085 0.02152 0.02242 0.02261 Eigenvalues --- 0.02320 0.02339 0.02460 0.07858 0.09981 Eigenvalues --- 0.10348 0.15937 0.15998 0.16000 0.16002 Eigenvalues --- 0.16030 0.16365 0.16697 0.16839 0.21997 Eigenvalues --- 0.22462 0.22878 0.24507 0.24863 0.24972 Eigenvalues --- 0.24993 0.25077 0.32858 0.33515 0.33606 Eigenvalues --- 0.34346 0.34828 0.35695 0.35731 0.37125 Eigenvalues --- 0.40616 0.42108 0.42907 0.45664 0.47160 Eigenvalues --- 0.48526 0.50665 0.53401 0.54804 0.59373 Eigenvalues --- 0.98600 RFO step: Lambda=-8.41426118D-04 EMin= 5.79424318D-03 Quartic linear search produced a step of -0.39588. Iteration 1 RMS(Cart)= 0.05659958 RMS(Int)= 0.00131018 Iteration 2 RMS(Cart)= 0.00178088 RMS(Int)= 0.00015714 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00015712 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74364 -0.00555 -0.02925 0.01123 -0.01801 2.72563 R2 2.06194 -0.00140 -0.00237 -0.00078 -0.00315 2.05879 R3 2.09337 -0.00984 -0.01958 -0.00301 -0.02259 2.07078 R4 2.10192 -0.01449 -0.03107 -0.00285 -0.03392 2.06800 R5 2.58529 0.00749 -0.00292 0.00953 0.00660 2.59189 R6 2.62263 0.00519 -0.00065 0.00438 0.00369 2.62632 R7 2.65552 -0.00017 0.00555 -0.00314 0.00239 2.65791 R8 2.64616 0.00134 0.00355 -0.00015 0.00337 2.64953 R9 3.62476 0.00136 0.00403 0.00162 0.00565 3.63041 R10 2.64817 -0.00051 -0.00224 0.00130 -0.00093 2.64725 R11 2.79281 0.00059 0.00197 0.00006 0.00204 2.79485 R12 2.61025 -0.00234 -0.00018 -0.00255 -0.00269 2.60756 R13 2.04660 -0.00008 -0.00037 0.00014 -0.00023 2.04637 R14 2.63249 -0.00065 -0.00313 0.00149 -0.00161 2.63088 R15 2.04529 -0.00005 -0.00013 0.00000 -0.00013 2.04516 R16 2.54953 0.00086 -0.00027 0.00082 0.00055 2.55008 R17 1.83604 -0.00076 -0.00062 -0.00049 -0.00111 1.83494 R18 2.29073 0.00019 0.00025 0.00003 0.00027 2.29100 R19 2.08511 -0.00046 -0.00099 -0.00034 -0.00133 2.08379 A1 1.88103 -0.00396 -0.01494 -0.00128 -0.01621 1.86481 A2 1.95553 -0.00455 -0.01170 -0.00856 -0.02025 1.93528 A3 1.92678 0.00083 0.00992 -0.00406 0.00582 1.93260 A4 1.89581 0.00355 0.00838 0.00573 0.01417 1.90998 A5 1.90169 0.00211 0.00852 0.00156 0.01003 1.91172 A6 1.90204 0.00218 -0.00001 0.00690 0.00685 1.90888 A7 1.99280 0.01191 0.05536 -0.01812 0.03723 2.03003 A8 2.15912 0.00988 0.02683 -0.00838 0.01854 2.17766 A9 2.03907 -0.00817 -0.02187 0.00551 -0.01616 2.02291 A10 2.08254 -0.00171 -0.00420 0.00148 -0.00272 2.07982 A11 2.11482 -0.00195 -0.00133 -0.00200 -0.00330 2.11153 A12 2.03667 0.00759 0.01322 -0.00013 0.01332 2.04998 A13 2.13118 -0.00567 -0.01329 0.00217 -0.01095 2.12024 A14 2.05820 0.00155 0.00344 0.00053 0.00390 2.06210 A15 2.15139 0.00069 0.00299 0.00095 0.00399 2.15538 A16 2.07334 -0.00223 -0.00633 -0.00145 -0.00771 2.06563 A17 2.12831 0.00008 -0.00179 0.00125 -0.00055 2.12776 A18 2.04510 0.00000 0.00025 -0.00008 0.00019 2.04529 A19 2.10977 -0.00007 0.00148 -0.00116 0.00033 2.11010 A20 2.08019 0.00006 -0.00064 -0.00048 -0.00111 2.07908 A21 2.12289 0.00001 0.00166 -0.00056 0.00109 2.12397 A22 2.08005 -0.00007 -0.00110 0.00118 0.00007 2.08013 A23 2.10000 0.00199 0.00392 0.00038 0.00426 2.10427 A24 2.08305 0.00026 -0.00077 0.00306 0.00233 2.08538 A25 2.09998 -0.00224 -0.00313 -0.00335 -0.00644 2.09354 A26 1.87028 0.00045 -0.00043 0.00057 0.00015 1.87042 A27 2.15750 0.00000 -0.00093 0.00045 -0.00041 2.15709 A28 2.02107 0.00027 0.00259 -0.00031 0.00234 2.02341 A29 2.10424 -0.00023 -0.00218 0.00006 -0.00206 2.10218 D1 -2.66367 -0.00003 0.00220 -0.04096 -0.03866 -2.70234 D2 -0.57897 -0.00093 -0.00331 -0.03983 -0.04323 -0.62219 D3 1.54441 -0.00068 -0.00454 -0.03976 -0.04430 1.50011 D4 -1.31450 -0.00368 0.09766 -0.13990 -0.04230 -1.35679 D5 1.90301 -0.00355 0.08164 -0.11852 -0.03683 1.86618 D6 -3.14027 0.00068 -0.02371 0.03941 0.01612 -3.12415 D7 -0.03238 -0.00048 -0.04842 0.04076 -0.00700 -0.03938 D8 -0.07638 0.00030 -0.00761 0.01767 0.00999 -0.06639 D9 3.03151 -0.00086 -0.03231 0.01902 -0.01314 3.01837 D10 3.11586 0.00072 0.02344 -0.02142 0.00270 3.11856 D11 -0.00708 0.00001 0.01039 -0.02667 -0.01573 -0.02281 D12 0.04669 0.00030 0.00745 -0.00055 0.00682 0.05352 D13 -3.07625 -0.00041 -0.00561 -0.00580 -0.01161 -3.08786 D14 0.05182 -0.00049 0.00167 -0.01973 -0.01803 0.03379 D15 -3.06528 -0.00087 -0.00827 -0.02116 -0.02947 -3.09476 D16 -3.05423 0.00047 0.02624 -0.02111 0.00556 -3.04867 D17 0.11186 0.00009 0.01630 -0.02254 -0.00589 0.10597 D18 0.00273 0.00028 0.00529 0.00487 0.01017 0.01289 D19 -3.13577 -0.00015 -0.00316 0.00170 -0.00151 -3.13728 D20 3.12095 0.00069 0.01477 0.00627 0.02117 -3.14106 D21 -0.01755 0.00026 0.00632 0.00311 0.00950 -0.00805 D22 3.12364 0.00096 -0.00328 0.00312 -0.00010 3.12354 D23 0.01131 -0.00054 0.00991 -0.00502 0.00496 0.01627 D24 0.00674 0.00053 -0.01330 0.00164 -0.01173 -0.00499 D25 -3.10560 -0.00098 -0.00011 -0.00649 -0.00666 -3.11226 D26 -0.03118 0.00013 -0.00564 0.01157 0.00586 -0.02532 D27 3.12190 -0.00011 -0.00038 -0.00228 -0.00266 3.11924 D28 3.10721 0.00058 0.00314 0.01486 0.01796 3.12517 D29 -0.02290 0.00034 0.00839 0.00100 0.00944 -0.01346 D30 0.00621 -0.00048 -0.00084 -0.01376 -0.01450 -0.00829 D31 3.12897 0.00027 0.01232 -0.00839 0.00412 3.13308 D32 3.13661 -0.00025 -0.00593 -0.00026 -0.00620 3.13041 D33 -0.02382 0.00050 0.00724 0.00511 0.01242 -0.01140 D34 0.02447 0.00112 -0.00885 0.03345 0.02467 0.04915 D35 -3.09846 0.00036 -0.02184 0.02816 0.00623 -3.09223 Item Value Threshold Converged? Maximum Force 0.014487 0.000450 NO RMS Force 0.003383 0.000300 NO Maximum Displacement 0.256238 0.001800 NO RMS Displacement 0.056144 0.001200 NO Predicted change in Energy=-1.332386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031929 0.291667 0.197440 2 8 0 0.093633 -0.571144 1.351606 3 6 0 1.110070 -0.326992 2.239554 4 6 0 2.433964 -0.706316 2.052663 5 6 0 3.407008 -0.433402 3.024519 6 6 0 3.000516 0.195830 4.208261 7 6 0 1.682631 0.532901 4.439729 8 6 0 0.732756 0.267524 3.457111 9 8 0 -0.562370 0.581222 3.669814 10 1 0 -1.061746 0.278407 2.894069 11 1 0 1.369227 1.000509 5.364063 12 1 0 3.765377 0.402918 4.946335 13 6 0 4.839943 -0.759981 2.859018 14 8 0 5.685607 -0.508492 3.690514 15 1 0 5.120264 -1.228290 1.900875 16 35 0 2.855017 -1.698526 0.462387 17 1 0 -1.003868 0.293614 -0.140287 18 1 0 0.332809 1.312968 0.456692 19 1 0 0.676903 -0.084738 -0.602498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442342 0.000000 3 C 2.390681 1.371570 0.000000 4 C 3.194932 2.446814 1.389788 0.000000 5 C 4.461979 3.714305 2.429695 1.402070 0.000000 6 C 4.990830 4.147131 2.779017 2.404465 1.400862 7 C 4.558511 3.644219 2.430640 2.792533 2.431057 8 C 3.334246 2.354781 1.406506 2.411420 2.798224 9 O 3.534744 2.670650 2.380661 3.640185 4.147508 10 H 2.910002 2.106141 2.347697 3.727952 4.526969 11 H 5.383755 4.494112 3.404699 3.874569 3.417912 12 H 6.041773 5.229969 3.861359 3.372892 2.126321 13 C 5.595262 4.983514 3.805676 2.538075 1.478969 14 O 6.693720 6.061731 4.803516 3.646214 2.375121 15 H 5.577017 5.099074 4.124161 2.740749 2.197651 16 Br 3.464230 3.112385 2.843285 1.921131 2.910284 17 H 1.089467 2.044030 3.243074 4.198521 5.477260 18 H 1.095809 2.099513 2.544052 3.322572 4.369696 19 H 1.094337 2.096501 2.885061 3.243994 4.553052 6 7 8 9 10 6 C 0.000000 7 C 1.379861 0.000000 8 C 2.390001 1.392201 0.000000 9 O 3.623894 2.373843 1.349444 0.000000 10 H 4.270350 3.159974 1.880790 0.971006 0.000000 11 H 2.155108 1.082254 2.139820 2.603334 3.540047 12 H 1.082890 2.147412 3.381259 4.515605 5.246753 13 C 2.473363 3.760161 4.275801 5.625051 5.992446 14 O 2.823799 4.203527 5.018706 6.342327 6.839613 15 H 3.441726 4.622217 4.889740 6.220595 6.440017 16 Br 4.200158 4.708821 4.163858 5.211849 5.016211 17 H 5.912235 5.315174 3.994723 3.846362 3.034946 18 H 4.736975 4.277278 3.202410 3.414813 2.992642 19 H 5.349887 5.178514 4.075246 4.497993 3.921830 11 12 13 14 15 11 H 0.000000 12 H 2.504625 0.000000 13 C 4.628223 2.619909 0.000000 14 O 4.869187 2.468813 1.212345 0.000000 15 H 5.570592 3.710982 1.102692 2.010107 0.000000 16 Br 5.789542 5.034940 3.250329 4.455247 2.724282 17 H 6.035656 6.973620 6.652520 7.750321 6.632309 18 H 5.025344 5.724300 5.512037 6.513660 5.609223 19 H 6.103845 6.369146 5.456092 6.610342 5.226666 16 17 18 19 16 Br 0.000000 17 H 4.384385 0.000000 18 H 3.928188 1.783864 0.000000 19 H 2.912468 1.783755 1.787139 0.000000 Stoichiometry C8H7BrO3 Framework group C1[X(C8H7BrO3)] Deg. of freedom 51 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 2.390583 -1.578929 0.945578 2 8 0 2.077005 -0.837262 -0.251062 3 6 0 1.146022 0.161500 -0.120877 4 6 0 -0.227158 -0.039654 -0.047222 5 6 0 -1.110286 1.043553 0.064805 6 6 0 -0.573305 2.337396 0.058932 7 6 0 0.781876 2.564125 -0.067926 8 6 0 1.644922 1.475870 -0.163201 9 8 0 2.972283 1.678424 -0.297677 10 1 0 3.387313 0.805640 -0.391757 11 1 0 1.190956 3.565785 -0.092511 12 1 0 -1.268972 3.162214 0.150445 13 6 0 -2.574764 0.891553 0.204627 14 8 0 -3.338187 1.826278 0.319757 15 1 0 -2.951501 -0.144389 0.233298 16 35 0 -0.867518 -1.844358 -0.201250 17 1 0 3.395390 -1.979166 0.814761 18 1 0 2.369617 -0.926882 1.826028 19 1 0 1.684163 -2.402659 1.087043 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7742288 0.6794845 0.3749410 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 418 symmetry adapted cartesian basis functions of A symmetry. There are 392 symmetry adapted basis functions of A symmetry. 392 basis functions, 618 primitive gaussians, 418 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 987.0931519975 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 392 RedAO= T EigKep= 2.05D-06 NBF= 392 NBsUse= 391 1.00D-06 EigRej= 8.17D-07 NBFU= 391 Initial guess from the checkpoint file: "/scratch/webmo-13362/153782/Gau-20587.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000847 -0.003876 -0.002436 Ang= 0.53 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) = -3109.01785055 A.U. after 13 cycles NFock= 13 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 0.002315002 0.002530166 -0.003251007 2 8 -0.002690041 0.000679693 -0.001019192 3 6 0.002441366 -0.000353253 0.001850187 4 6 -0.000611916 -0.001405971 0.000229415 5 6 -0.000605386 -0.000475932 -0.000595461 6 6 -0.000394740 0.000381596 0.000295438 7 6 0.000457566 0.000000658 0.000410676 8 6 0.000565800 0.000109175 -0.001645958 9 8 -0.000262887 0.000893214 -0.000289552 10 1 -0.000054950 -0.000728762 0.000603832 11 1 -0.000045498 0.000004599 -0.000036215 12 1 0.000017945 -0.000149729 0.000002757 13 6 0.000754912 0.002309390 -0.001085839 14 8 -0.000230854 -0.000970914 0.000515049 15 1 -0.000171403 -0.000901710 0.000563249 16 35 0.000437661 0.000946702 -0.000133035 17 1 0.000231412 -0.001196988 0.000669625 18 1 -0.000837733 -0.002195957 0.000276800 19 1 -0.001316256 0.000524024 0.002639231 ------------------------------------------------------------------- Cartesian Forces: Max 0.003251007 RMS 0.001160211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002881471 RMS 0.000674621 Search for a local minimum. Step number 8 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 6 7 8 DE= -1.51D-03 DEPred=-1.33D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.2000D+00 4.1101D-01 Trust test= 1.13D+00 RLast= 1.37D-01 DXMaxT set to 7.14D-01 ITU= 1 0 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00637 0.00840 0.01004 0.01704 0.01909 Eigenvalues --- 0.02031 0.02096 0.02159 0.02239 0.02256 Eigenvalues --- 0.02320 0.02329 0.02494 0.08116 0.10078 Eigenvalues --- 0.10466 0.15858 0.15979 0.16000 0.16003 Eigenvalues --- 0.16015 0.16199 0.16454 0.16783 0.21988 Eigenvalues --- 0.22470 0.22932 0.24480 0.24777 0.24915 Eigenvalues --- 0.24980 0.25022 0.32152 0.33519 0.33605 Eigenvalues --- 0.34344 0.34827 0.35035 0.35695 0.35731 Eigenvalues --- 0.40598 0.42116 0.42653 0.45656 0.47151 Eigenvalues --- 0.48482 0.49467 0.53362 0.54858 0.60352 Eigenvalues --- 0.98600 RFO step: Lambda=-5.95671131D-04 EMin= 6.37230107D-03 Quartic linear search produced a step of 0.19027. Iteration 1 RMS(Cart)= 0.04912283 RMS(Int)= 0.00210237 Iteration 2 RMS(Cart)= 0.00219268 RMS(Int)= 0.00003173 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.00003158 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72563 -0.00048 -0.00343 0.00786 0.00443 2.73007 R2 2.05879 -0.00043 -0.00060 -0.00104 -0.00164 2.05715 R3 2.07078 -0.00221 -0.00430 -0.00176 -0.00606 2.06472 R4 2.06800 -0.00288 -0.00645 -0.00302 -0.00948 2.05852 R5 2.59189 0.00208 0.00126 0.00613 0.00739 2.59928 R6 2.62632 -0.00009 0.00070 0.00063 0.00134 2.62766 R7 2.65791 -0.00070 0.00045 -0.00258 -0.00213 2.65578 R8 2.64953 -0.00020 0.00064 -0.00057 0.00008 2.64961 R9 3.63041 -0.00028 0.00108 -0.00172 -0.00065 3.62977 R10 2.64725 0.00026 -0.00018 0.00061 0.00043 2.64768 R11 2.79485 0.00024 0.00039 0.00077 0.00116 2.79600 R12 2.60756 -0.00059 -0.00051 -0.00137 -0.00188 2.60568 R13 2.04637 -0.00001 -0.00004 -0.00002 -0.00006 2.04631 R14 2.63088 0.00015 -0.00031 0.00038 0.00006 2.63094 R15 2.04516 -0.00002 -0.00002 -0.00006 -0.00008 2.04508 R16 2.55008 0.00039 0.00010 0.00121 0.00131 2.55139 R17 1.83494 -0.00022 -0.00021 -0.00046 -0.00067 1.83427 R18 2.29100 -0.00001 0.00005 0.00000 0.00005 2.29105 R19 2.08379 -0.00015 -0.00025 -0.00050 -0.00076 2.08303 A1 1.86481 -0.00151 -0.00308 -0.01087 -0.01401 1.85080 A2 1.93528 -0.00057 -0.00385 -0.00112 -0.00501 1.93027 A3 1.93260 -0.00073 0.00111 -0.00339 -0.00231 1.93029 A4 1.90998 0.00108 0.00270 0.00541 0.00803 1.91801 A5 1.91172 0.00078 0.00191 0.00144 0.00331 1.91503 A6 1.90888 0.00094 0.00130 0.00825 0.00954 1.91842 A7 2.03003 0.00024 0.00708 -0.00205 0.00504 2.03507 A8 2.17766 0.00035 0.00353 0.00391 0.00744 2.18510 A9 2.02291 -0.00052 -0.00308 -0.00439 -0.00747 2.01543 A10 2.07982 0.00019 -0.00052 0.00105 0.00053 2.08034 A11 2.11153 -0.00037 -0.00063 -0.00160 -0.00233 2.10920 A12 2.04998 0.00079 0.00253 0.00575 0.00816 2.05815 A13 2.12024 -0.00038 -0.00208 -0.00263 -0.00483 2.11541 A14 2.06210 0.00022 0.00074 0.00131 0.00204 2.06414 A15 2.15538 0.00037 0.00076 0.00153 0.00227 2.15765 A16 2.06563 -0.00059 -0.00147 -0.00275 -0.00424 2.06139 A17 2.12776 -0.00003 -0.00010 -0.00009 -0.00021 2.12755 A18 2.04529 -0.00005 0.00004 -0.00058 -0.00054 2.04475 A19 2.11010 0.00008 0.00006 0.00066 0.00073 2.11083 A20 2.07908 -0.00023 -0.00021 -0.00088 -0.00113 2.07796 A21 2.12397 0.00018 0.00021 0.00105 0.00126 2.12523 A22 2.08013 0.00006 0.00001 -0.00015 -0.00015 2.07998 A23 2.10427 0.00024 0.00081 0.00117 0.00196 2.10622 A24 2.08538 0.00027 0.00044 0.00100 0.00144 2.08682 A25 2.09354 -0.00050 -0.00123 -0.00217 -0.00340 2.09014 A26 1.87042 0.00008 0.00003 0.00163 0.00165 1.87208 A27 2.15709 -0.00013 -0.00008 -0.00053 -0.00067 2.15642 A28 2.02341 0.00014 0.00044 0.00079 0.00118 2.02459 A29 2.10218 0.00005 -0.00039 0.00038 -0.00008 2.10210 D1 -2.70234 -0.00091 -0.00736 -0.09935 -0.10674 -2.80907 D2 -0.62219 -0.00085 -0.00822 -0.10004 -0.10822 -0.73041 D3 1.50011 -0.00054 -0.00843 -0.09265 -0.10110 1.39901 D4 -1.35679 -0.00014 -0.00805 -0.00616 -0.01421 -1.37100 D5 1.86618 -0.00042 -0.00701 -0.01460 -0.02161 1.84457 D6 -3.12415 -0.00002 0.00307 0.00923 0.01225 -3.11190 D7 -0.03938 0.00059 -0.00133 0.03912 0.03781 -0.00157 D8 -0.06639 0.00023 0.00190 0.01770 0.01958 -0.04682 D9 3.01837 0.00085 -0.00250 0.04759 0.04514 3.06351 D10 3.11856 0.00011 0.00051 -0.00310 -0.00260 3.11597 D11 -0.02281 0.00024 -0.00299 0.00435 0.00133 -0.02148 D12 0.05352 -0.00016 0.00130 -0.01120 -0.00990 0.04362 D13 -3.08786 -0.00003 -0.00221 -0.00375 -0.00597 -3.09383 D14 0.03379 -0.00009 -0.00343 -0.01038 -0.01381 0.01999 D15 -3.09476 -0.00014 -0.00561 -0.01899 -0.02464 -3.11940 D16 -3.04867 -0.00077 0.00106 -0.04175 -0.04064 -3.08931 D17 0.10597 -0.00082 -0.00112 -0.05037 -0.05148 0.05449 D18 0.01289 -0.00011 0.00193 -0.00371 -0.00176 0.01113 D19 -3.13728 -0.00008 -0.00029 -0.00416 -0.00444 3.14146 D20 -3.14106 -0.00006 0.00403 0.00448 0.00851 -3.13255 D21 -0.00805 -0.00002 0.00181 0.00403 0.00583 -0.00222 D22 3.12354 0.00109 -0.00002 0.01468 0.01466 3.13819 D23 0.01627 -0.00097 0.00094 -0.00665 -0.00571 0.01056 D24 -0.00499 0.00104 -0.00223 0.00602 0.00380 -0.00119 D25 -3.11226 -0.00102 -0.00127 -0.01531 -0.01657 -3.12883 D26 -0.02532 0.00016 0.00111 0.00995 0.01106 -0.01426 D27 3.11924 0.00005 -0.00051 0.00198 0.00146 3.12070 D28 3.12517 0.00012 0.00342 0.01042 0.01385 3.13902 D29 -0.01346 0.00001 0.00180 0.00245 0.00424 -0.00922 D30 -0.00829 -0.00002 -0.00276 -0.00236 -0.00514 -0.01343 D31 3.13308 -0.00015 0.00078 -0.00984 -0.00907 3.12401 D32 3.13041 0.00009 -0.00118 0.00541 0.00422 3.13463 D33 -0.01140 -0.00004 0.00236 -0.00207 0.00028 -0.01112 D34 0.04915 0.00074 0.00469 0.03749 0.04218 0.09133 D35 -3.09223 0.00087 0.00119 0.04488 0.04607 -3.04616 Item Value Threshold Converged? Maximum Force 0.002881 0.000450 NO RMS Force 0.000675 0.000300 NO Maximum Displacement 0.261765 0.001800 NO RMS Displacement 0.049194 0.001200 NO Predicted change in Energy=-3.241309D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006164 0.296902 0.200002 2 8 0 0.092369 -0.571082 1.351651 3 6 0 1.119564 -0.325147 2.232747 4 6 0 2.444261 -0.703988 2.045305 5 6 0 3.413680 -0.436465 3.022333 6 6 0 3.008126 0.200517 4.202517 7 6 0 1.693840 0.552743 4.425799 8 6 0 0.745137 0.282767 3.443257 9 8 0 -0.549164 0.603115 3.655471 10 1 0 -1.057793 0.260462 2.903106 11 1 0 1.379702 1.027508 5.346175 12 1 0 3.771357 0.398293 4.944775 13 6 0 4.843546 -0.787271 2.875440 14 8 0 5.681328 -0.552273 3.719684 15 1 0 5.126459 -1.275727 1.928646 16 35 0 2.890138 -1.648857 0.433522 17 1 0 -1.009594 0.195144 -0.178053 18 1 0 0.194289 1.334542 0.485822 19 1 0 0.716262 -0.011505 -0.566332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444688 0.000000 3 C 2.399720 1.375480 0.000000 4 C 3.217335 2.455650 1.390495 0.000000 5 C 4.484924 3.720269 2.428745 1.402114 0.000000 6 C 5.004117 4.150233 2.779025 2.406166 1.401090 7 C 4.557528 3.643910 2.431041 2.794504 2.430247 8 C 3.326407 2.351591 1.405378 2.411426 2.795638 9 O 3.513178 2.664186 2.381274 3.641668 4.145566 10 H 2.905186 2.102701 2.352276 3.732341 4.527029 11 H 5.376196 4.490984 3.404523 3.876481 3.417679 12 H 6.058038 5.233085 3.861407 3.373889 2.126156 13 C 5.633264 4.994232 3.807185 2.540203 1.479581 14 O 6.731771 6.069958 4.803359 3.647624 2.375277 15 H 5.628391 5.115810 4.129321 2.744937 2.198664 16 Br 3.486806 3.135613 2.850325 1.920789 2.906188 17 H 1.088598 2.035048 3.258217 4.204864 5.496067 18 H 1.092603 2.095579 2.581172 3.413205 4.464843 19 H 1.089321 2.093090 2.845324 3.207205 4.509453 6 7 8 9 10 6 C 0.000000 7 C 1.378864 0.000000 8 C 2.388380 1.392233 0.000000 9 O 3.621554 2.372132 1.350138 0.000000 10 H 4.268930 3.158402 1.882237 0.970653 0.000000 11 H 2.154910 1.082209 2.139722 2.599829 3.535297 12 H 1.082859 2.146921 3.380224 4.513442 5.244817 13 C 2.470956 3.757646 4.273682 5.623428 5.993690 14 O 2.818835 4.197585 5.013949 6.337040 6.836892 15 H 3.440512 4.621899 4.890699 6.222915 6.446272 16 Br 4.199932 4.713433 4.170217 5.223134 5.032942 17 H 5.944031 5.350878 4.025003 3.882569 3.082229 18 H 4.797657 4.287573 3.186861 3.336821 2.926537 19 H 5.295235 5.118144 4.020476 4.450019 3.906179 11 12 13 14 15 11 H 0.000000 12 H 2.505404 0.000000 13 C 4.625600 2.614823 0.000000 14 O 4.862630 2.460165 1.212373 0.000000 15 H 5.569793 3.706168 1.102292 2.009747 0.000000 16 Br 5.794697 5.031776 3.243624 4.448831 2.715833 17 H 6.076073 7.010145 6.674445 7.779423 6.652277 18 H 5.012235 5.792602 5.641627 6.642705 5.763814 19 H 6.039655 6.314573 5.429741 6.581356 5.222357 16 17 18 19 16 Br 0.000000 17 H 4.356865 0.000000 18 H 4.021320 1.785580 0.000000 19 H 2.899374 1.781023 1.786428 0.000000 Stoichiometry C8H7BrO3 Framework group C1[X(C8H7BrO3)] Deg. of freedom 51 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 2.429111 -1.583890 0.896286 2 8 0 2.085980 -0.830500 -0.287685 3 6 0 1.144952 0.161093 -0.135521 4 6 0 -0.228444 -0.042302 -0.058776 5 6 0 -1.110106 1.041278 0.061437 6 6 0 -0.572871 2.335176 0.077620 7 6 0 0.782518 2.562804 -0.033617 8 6 0 1.643698 1.474931 -0.148569 9 8 0 2.971457 1.682216 -0.278802 10 1 0 3.384442 0.817141 -0.431304 11 1 0 1.193471 3.563930 -0.039997 12 1 0 -1.269905 3.158586 0.171013 13 6 0 -2.577998 0.894480 0.175034 14 8 0 -3.338906 1.832218 0.282347 15 1 0 -2.962037 -0.138742 0.171125 16 35 0 -0.878528 -1.845966 -0.175468 17 1 0 3.387271 -2.055639 0.685504 18 1 0 2.522989 -0.921106 1.759817 19 1 0 1.678831 -2.348236 1.094969 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7762760 0.6771920 0.3732900 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 418 symmetry adapted cartesian basis functions of A symmetry. There are 392 symmetry adapted basis functions of A symmetry. 392 basis functions, 618 primitive gaussians, 418 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 986.3239049822 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 392 RedAO= T EigKep= 1.99D-06 NBF= 392 NBsUse= 391 1.00D-06 EigRej= 8.17D-07 NBFU= 391 Initial guess from the checkpoint file: "/scratch/webmo-13362/153782/Gau-20587.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000040 -0.001348 0.000208 Ang= -0.16 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. EnCoef did 8 forward-backward iterations SCF Done: E(RB3LYP) = -3109.01827387 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 0.000475718 -0.000022378 0.000974863 2 8 -0.000048287 -0.000380578 -0.000664464 3 6 0.000320882 0.000524168 -0.000614701 4 6 -0.000543757 -0.000333010 -0.000013440 5 6 -0.000248628 -0.000120127 -0.000267637 6 6 -0.000011335 0.000180782 0.000135334 7 6 -0.000020815 -0.000144922 0.000422097 8 6 0.000085368 0.000016765 -0.000024931 9 8 0.000020577 0.000403341 0.000145474 10 1 0.000129047 -0.000230023 -0.000127047 11 1 -0.000010376 0.000050671 -0.000021746 12 1 0.000049967 -0.000020450 -0.000057096 13 6 0.000379623 0.000850359 -0.000407057 14 8 -0.000153267 -0.000343790 0.000134542 15 1 -0.000056360 -0.000350748 0.000189477 16 35 -0.000655136 0.000236896 0.000011345 17 1 0.000128129 -0.000303012 0.000006118 18 1 -0.000311935 -0.000136869 0.000029321 19 1 0.000470584 0.000122926 0.000149550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000974863 RMS 0.000322779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002132490 RMS 0.000500518 Search for a local minimum. Step number 9 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -4.23D-04 DEPred=-3.24D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 1.2000D+00 6.6517D-01 Trust test= 1.31D+00 RLast= 2.22D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00338 0.00778 0.01004 0.01715 0.02005 Eigenvalues --- 0.02047 0.02103 0.02196 0.02248 0.02285 Eigenvalues --- 0.02321 0.02338 0.02843 0.07810 0.10095 Eigenvalues --- 0.10575 0.15812 0.15994 0.15999 0.16010 Eigenvalues --- 0.16060 0.16248 0.16408 0.16817 0.21977 Eigenvalues --- 0.22314 0.22507 0.24478 0.24895 0.24932 Eigenvalues --- 0.24992 0.25137 0.31242 0.33520 0.33604 Eigenvalues --- 0.34338 0.34829 0.35695 0.35731 0.36182 Eigenvalues --- 0.40601 0.41905 0.42628 0.45644 0.47132 Eigenvalues --- 0.48531 0.49360 0.53396 0.54879 0.69035 Eigenvalues --- 0.98602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-6.03288335D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41615 -0.41615 Iteration 1 RMS(Cart)= 0.11593712 RMS(Int)= 0.01312368 Iteration 2 RMS(Cart)= 0.01924957 RMS(Int)= 0.00026945 Iteration 3 RMS(Cart)= 0.00041858 RMS(Int)= 0.00004340 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00004340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73007 -0.00117 0.00185 0.00465 0.00649 2.73656 R2 2.05715 -0.00010 -0.00068 -0.00058 -0.00126 2.05589 R3 2.06472 -0.00018 -0.00252 0.00063 -0.00189 2.06283 R4 2.05852 0.00017 -0.00394 0.00215 -0.00180 2.05672 R5 2.59928 -0.00073 0.00307 0.00345 0.00652 2.60580 R6 2.62766 -0.00137 0.00056 -0.00171 -0.00114 2.62651 R7 2.65578 0.00012 -0.00089 -0.00445 -0.00534 2.65044 R8 2.64961 -0.00016 0.00003 -0.00277 -0.00272 2.64689 R9 3.62977 -0.00028 -0.00027 -0.00481 -0.00508 3.62469 R10 2.64768 0.00033 0.00018 0.00249 0.00268 2.65035 R11 2.79600 0.00013 0.00048 0.00014 0.00062 2.79662 R12 2.60568 0.00019 -0.00078 -0.00054 -0.00134 2.60434 R13 2.04631 -0.00001 -0.00002 0.00009 0.00007 2.04638 R14 2.63094 0.00023 0.00003 0.00254 0.00255 2.63349 R15 2.04508 0.00001 -0.00004 0.00002 -0.00002 2.04506 R16 2.55139 -0.00010 0.00055 0.00060 0.00114 2.55253 R17 1.83427 0.00012 -0.00028 0.00028 0.00000 1.83427 R18 2.29105 -0.00007 0.00002 -0.00019 -0.00017 2.29089 R19 2.08303 -0.00003 -0.00031 0.00017 -0.00015 2.08288 A1 1.85080 -0.00019 -0.00583 -0.00154 -0.00741 1.84339 A2 1.93027 0.00001 -0.00209 -0.00094 -0.00305 1.92722 A3 1.93029 -0.00017 -0.00096 -0.00418 -0.00517 1.92512 A4 1.91801 0.00010 0.00334 0.00240 0.00571 1.92372 A5 1.91503 0.00023 0.00138 0.00122 0.00255 1.91758 A6 1.91842 0.00002 0.00397 0.00293 0.00689 1.92531 A7 2.03507 -0.00213 0.00210 -0.03145 -0.02935 2.00573 A8 2.18510 -0.00198 0.00309 -0.01882 -0.01573 2.16936 A9 2.01543 0.00161 -0.00311 0.01474 0.01162 2.02705 A10 2.08034 0.00037 0.00022 0.00351 0.00374 2.08408 A11 2.10920 0.00018 -0.00097 -0.00043 -0.00149 2.10771 A12 2.05815 -0.00123 0.00340 -0.00732 -0.00406 2.05409 A13 2.11541 0.00105 -0.00201 0.00810 0.00596 2.12136 A14 2.06414 -0.00013 0.00085 -0.00139 -0.00054 2.06360 A15 2.15765 0.00020 0.00094 0.00013 0.00103 2.15869 A16 2.06139 -0.00007 -0.00176 0.00127 -0.00053 2.06086 A17 2.12755 -0.00001 -0.00009 0.00133 0.00124 2.12880 A18 2.04475 -0.00007 -0.00023 -0.00120 -0.00143 2.04332 A19 2.11083 0.00008 0.00030 -0.00016 0.00014 2.11097 A20 2.07796 -0.00024 -0.00047 -0.00147 -0.00197 2.07599 A21 2.12523 0.00015 0.00052 0.00041 0.00093 2.12616 A22 2.07998 0.00010 -0.00006 0.00105 0.00099 2.08097 A23 2.10622 -0.00017 0.00081 -0.00146 -0.00066 2.10556 A24 2.08682 0.00000 0.00060 0.00042 0.00102 2.08784 A25 2.09014 0.00017 -0.00142 0.00104 -0.00037 2.08977 A26 1.87208 -0.00045 0.00069 -0.00272 -0.00203 1.87005 A27 2.15642 -0.00009 -0.00028 -0.00007 -0.00051 2.15590 A28 2.02459 0.00008 0.00049 -0.00035 -0.00003 2.02456 A29 2.10210 0.00002 -0.00003 0.00069 0.00050 2.10260 D1 -2.80907 -0.00064 -0.04442 -0.12711 -0.17152 -2.98059 D2 -0.73041 -0.00063 -0.04503 -0.12565 -0.17067 -0.90108 D3 1.39901 -0.00071 -0.04207 -0.12542 -0.16752 1.23149 D4 -1.37100 -0.00031 -0.00591 -0.17549 -0.18139 -1.55240 D5 1.84457 -0.00032 -0.00899 -0.16681 -0.17581 1.66875 D6 -3.11190 -0.00009 0.00510 0.01208 0.01713 -3.09477 D7 -0.00157 0.00002 0.01573 0.02497 0.04064 0.03907 D8 -0.04682 -0.00004 0.00815 0.00350 0.01165 -0.03516 D9 3.06351 0.00007 0.01879 0.01639 0.03516 3.09868 D10 3.11597 -0.00011 -0.00108 -0.01012 -0.01127 3.10470 D11 -0.02148 -0.00014 0.00056 -0.01010 -0.00960 -0.03108 D12 0.04362 0.00000 -0.00412 -0.00095 -0.00507 0.03854 D13 -3.09383 -0.00003 -0.00248 -0.00093 -0.00340 -3.09723 D14 0.01999 0.00003 -0.00575 -0.00371 -0.00945 0.01054 D15 -3.11940 -0.00001 -0.01025 -0.01092 -0.02117 -3.14057 D16 -3.08931 -0.00005 -0.01691 -0.01674 -0.03369 -3.12300 D17 0.05449 -0.00009 -0.02142 -0.02395 -0.04541 0.00908 D18 0.01113 0.00001 -0.00073 0.00122 0.00049 0.01163 D19 3.14146 0.00000 -0.00185 -0.00125 -0.00309 3.13838 D20 -3.13255 0.00005 0.00354 0.00803 0.01155 -3.12100 D21 -0.00222 0.00004 0.00243 0.00555 0.00797 0.00575 D22 3.13819 0.00039 0.00610 0.01124 0.01733 -3.12766 D23 0.01056 -0.00035 -0.00238 -0.01113 -0.01351 -0.00295 D24 -0.00119 0.00035 0.00158 0.00404 0.00563 0.00444 D25 -3.12883 -0.00040 -0.00690 -0.01832 -0.02521 3.12914 D26 -0.01426 -0.00004 0.00460 0.00128 0.00589 -0.00837 D27 3.12070 0.00003 0.00061 -0.00038 0.00022 3.12091 D28 3.13902 -0.00003 0.00576 0.00385 0.00962 -3.13455 D29 -0.00922 0.00005 0.00177 0.00219 0.00395 -0.00527 D30 -0.01343 0.00005 -0.00214 -0.00138 -0.00353 -0.01696 D31 3.12401 0.00008 -0.00378 -0.00140 -0.00520 3.11881 D32 3.13463 -0.00002 0.00175 0.00024 0.00199 3.13662 D33 -0.01112 0.00001 0.00012 0.00022 0.00032 -0.01079 D34 0.09133 0.00012 0.01755 0.03642 0.05397 0.14530 D35 -3.04616 0.00009 0.01917 0.03645 0.05562 -2.99053 Item Value Threshold Converged? Maximum Force 0.002132 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.632050 0.001800 NO RMS Displacement 0.126935 0.001200 NO Predicted change in Energy=-3.080926D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048819 0.334882 0.260963 2 8 0 0.135698 -0.641199 1.314664 3 6 0 1.148803 -0.351483 2.204120 4 6 0 2.472338 -0.741882 2.037871 5 6 0 3.432274 -0.454915 3.016678 6 6 0 3.019216 0.224254 4.172160 7 6 0 1.707407 0.597879 4.369333 8 6 0 0.766134 0.299886 3.385827 9 8 0 -0.528717 0.635116 3.574213 10 1 0 -1.037556 0.226450 2.855710 11 1 0 1.387858 1.105176 5.270275 12 1 0 3.776035 0.433702 4.917826 13 6 0 4.857352 -0.838369 2.906018 14 8 0 5.682987 -0.600783 3.761304 15 1 0 5.141920 -1.381105 1.989865 16 35 0 2.926605 -1.692589 0.435090 17 1 0 -0.971593 0.052634 -0.241450 18 1 0 -0.140178 1.337684 0.682431 19 1 0 0.781908 0.294340 -0.441032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.448125 0.000000 3 C 2.383538 1.378930 0.000000 4 C 3.266964 2.448071 1.389890 0.000000 5 C 4.509518 3.714696 2.425941 1.400675 0.000000 6 C 4.972176 4.150779 2.775446 2.405760 1.402507 7 C 4.475734 3.651929 2.429294 2.795673 2.431710 8 C 3.229573 2.360679 1.402550 2.411098 2.795407 9 O 3.361260 2.678804 2.380043 3.641812 4.145897 10 H 2.778861 2.122302 2.353453 3.731740 4.524329 11 H 5.267883 4.501621 3.402985 3.877648 3.419389 12 H 6.027076 5.233569 3.857858 3.372798 2.126541 13 C 5.695906 4.986511 3.805661 2.539937 1.479909 14 O 6.780963 6.063010 4.800604 3.646697 2.375174 15 H 5.733889 5.105449 4.129287 2.745466 2.198878 16 Br 3.604734 3.109378 2.844049 1.918101 2.907255 17 H 1.087931 2.031991 3.261932 4.205617 5.501550 18 H 1.091601 2.095663 2.613483 3.603755 4.628664 19 H 1.088369 2.091718 2.747458 3.174314 4.420586 6 7 8 9 10 6 C 0.000000 7 C 1.378156 0.000000 8 C 2.387555 1.393585 0.000000 9 O 3.621349 2.373573 1.350743 0.000000 10 H 4.265026 3.156555 1.881413 0.970656 0.000000 11 H 2.154811 1.082201 2.141536 2.602083 3.533400 12 H 1.082895 2.146397 3.380005 4.514061 5.240795 13 C 2.472050 3.758490 4.273629 5.623822 5.990519 14 O 2.818716 4.196632 5.012746 6.336222 6.831553 15 H 3.441724 4.623216 4.891006 6.223458 6.443590 16 Br 4.201018 4.712849 4.164665 5.216469 5.025603 17 H 5.952811 5.360377 4.029635 3.885190 3.102734 18 H 4.837324 4.189764 3.034267 3.001161 2.600629 19 H 5.127572 4.907982 3.826895 4.237458 3.766107 11 12 13 14 15 11 H 0.000000 12 H 2.505691 0.000000 13 C 4.626497 2.614343 0.000000 14 O 4.861627 2.458489 1.212285 0.000000 15 H 5.570966 3.705688 1.102214 2.009889 0.000000 16 Br 5.794328 5.033644 3.250070 4.455713 2.724329 17 H 6.087196 7.021631 6.684088 7.793101 6.664039 18 H 4.841205 5.838876 5.886837 6.866320 6.082907 19 H 5.800314 6.140161 5.393979 6.517779 5.265556 16 17 18 19 16 Br 0.000000 17 H 4.324287 0.000000 18 H 4.318436 1.787780 0.000000 19 H 3.052082 1.781297 1.789127 0.000000 Stoichiometry C8H7BrO3 Framework group C1[X(C8H7BrO3)] Deg. of freedom 51 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 2.534313 -1.479502 0.885499 2 8 0 2.046603 -0.871733 -0.335084 3 6 0 1.130006 0.142285 -0.153243 4 6 0 -0.243940 -0.049849 -0.068681 5 6 0 -1.113205 1.040760 0.061090 6 6 0 -0.560948 2.329631 0.090259 7 6 0 0.796012 2.544706 -0.017975 8 6 0 1.644408 1.447096 -0.150475 9 8 0 2.974482 1.640727 -0.284326 10 1 0 3.368651 0.780296 -0.499877 11 1 0 1.217874 3.541288 -0.014084 12 1 0 -1.250231 3.159080 0.188055 13 6 0 -2.584238 0.910905 0.157671 14 8 0 -3.334937 1.857708 0.255907 15 1 0 -2.982173 -0.116244 0.119080 16 35 0 -0.898703 -1.850937 -0.149173 17 1 0 3.354208 -2.127376 0.582803 18 1 0 2.893591 -0.713503 1.575251 19 1 0 1.749029 -2.070541 1.352990 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7828904 0.6706994 0.3724800 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 418 symmetry adapted cartesian basis functions of A symmetry. There are 392 symmetry adapted basis functions of A symmetry. 392 basis functions, 618 primitive gaussians, 418 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 985.8696091088 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 392 RedAO= T EigKep= 2.04D-06 NBF= 392 NBsUse= 391 1.00D-06 EigRej= 8.50D-07 NBFU= 391 Initial guess from the checkpoint file: "/scratch/webmo-13362/153782/Gau-20587.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.004710 -0.003763 0.001106 Ang= 0.70 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) = -3109.01839701 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023707 -0.003608564 0.002512025 2 8 0.001324561 0.002380083 -0.000324709 3 6 -0.001417058 -0.001309402 -0.001404568 4 6 -0.000478934 0.000658528 -0.000653733 5 6 0.000131321 0.000643305 0.000573716 6 6 0.000722779 -0.000275261 -0.000237292 7 6 -0.000718224 0.000041975 -0.000408104 8 6 0.000927639 0.000443590 0.001806984 9 8 -0.000551294 -0.000297819 -0.000061052 10 1 -0.000199703 0.000085196 0.000286232 11 1 -0.000016529 -0.000018899 0.000002163 12 1 0.000028544 0.000070806 -0.000062803 13 6 -0.000362577 -0.001665465 0.000830162 14 8 0.000149471 0.000688849 -0.000363946 15 1 0.000121846 0.000566334 -0.000357479 16 35 -0.000833186 -0.000035323 -0.000357750 17 1 -0.000011957 0.000327231 -0.000519663 18 1 -0.000002934 0.000801095 -0.000496508 19 1 0.001162527 0.000503740 -0.000763673 ------------------------------------------------------------------- Cartesian Forces: Max 0.003608564 RMS 0.000932500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003100115 RMS 0.000804311 Search for a local minimum. Step number 10 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -1.23D-04 DEPred=-3.08D-04 R= 4.00D-01 Trust test= 4.00D-01 RLast= 4.09D-01 DXMaxT set to 7.14D-01 ITU= 0 1 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00381 0.01000 0.01132 0.01726 0.02012 Eigenvalues --- 0.02063 0.02117 0.02199 0.02248 0.02288 Eigenvalues --- 0.02323 0.02346 0.02943 0.07935 0.10178 Eigenvalues --- 0.10639 0.15868 0.15994 0.15998 0.16014 Eigenvalues --- 0.16097 0.16366 0.16554 0.16816 0.21975 Eigenvalues --- 0.22410 0.22497 0.24481 0.24917 0.24960 Eigenvalues --- 0.24993 0.25200 0.31331 0.33521 0.33604 Eigenvalues --- 0.34339 0.34830 0.35695 0.35731 0.36378 Eigenvalues --- 0.40677 0.41929 0.42572 0.45632 0.47119 Eigenvalues --- 0.48587 0.49337 0.53401 0.54981 0.67015 Eigenvalues --- 0.98602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.00578775D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.53417 0.57525 -0.10942 Iteration 1 RMS(Cart)= 0.04612511 RMS(Int)= 0.00131211 Iteration 2 RMS(Cart)= 0.00173425 RMS(Int)= 0.00000820 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000809 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73656 -0.00200 -0.00254 -0.00005 -0.00259 2.73397 R2 2.05589 0.00016 0.00041 0.00008 0.00049 2.05638 R3 2.06283 0.00054 0.00022 0.00144 0.00166 2.06449 R4 2.05672 0.00137 -0.00020 0.00311 0.00291 2.05963 R5 2.60580 -0.00218 -0.00223 -0.00037 -0.00260 2.60320 R6 2.62651 -0.00140 0.00068 -0.00059 0.00009 2.62661 R7 2.65044 0.00134 0.00226 0.00137 0.00362 2.65406 R8 2.64689 0.00035 0.00128 0.00041 0.00169 2.64858 R9 3.62469 0.00012 0.00230 0.00069 0.00298 3.62767 R10 2.65035 -0.00024 -0.00120 -0.00012 -0.00132 2.64903 R11 2.79662 0.00000 -0.00016 0.00023 0.00007 2.79669 R12 2.60434 0.00078 0.00042 0.00040 0.00082 2.60516 R13 2.04638 -0.00001 -0.00004 -0.00002 -0.00006 2.04631 R14 2.63349 -0.00031 -0.00118 -0.00021 -0.00139 2.63210 R15 2.04506 0.00000 0.00000 0.00001 0.00000 2.04507 R16 2.55253 0.00070 -0.00039 0.00098 0.00059 2.55313 R17 1.83427 -0.00014 -0.00008 -0.00008 -0.00015 1.83412 R18 2.29089 -0.00001 0.00008 -0.00004 0.00004 2.29093 R19 2.08288 0.00004 -0.00001 0.00000 -0.00001 2.08287 A1 1.84339 0.00082 0.00192 0.00001 0.00192 1.84531 A2 1.92722 0.00090 0.00087 0.00180 0.00266 1.92988 A3 1.92512 0.00000 0.00216 0.00049 0.00265 1.92777 A4 1.92372 -0.00048 -0.00178 -0.00061 -0.00240 1.92132 A5 1.91758 -0.00030 -0.00083 -0.00054 -0.00137 1.91622 A6 1.92531 -0.00087 -0.00216 -0.00110 -0.00327 1.92204 A7 2.00573 -0.00063 0.01422 -0.00107 0.01315 2.01888 A8 2.16936 -0.00310 0.00814 -0.00235 0.00579 2.17516 A9 2.02705 0.00292 -0.00623 0.00259 -0.00364 2.02341 A10 2.08408 0.00019 -0.00168 -0.00017 -0.00186 2.08222 A11 2.10771 0.00038 0.00044 -0.00015 0.00028 2.10799 A12 2.05409 -0.00181 0.00278 0.00006 0.00283 2.05692 A13 2.12136 0.00143 -0.00330 0.00006 -0.00326 2.11811 A14 2.06360 -0.00019 0.00047 0.00049 0.00096 2.06457 A15 2.15869 -0.00001 -0.00023 -0.00009 -0.00032 2.15836 A16 2.06086 0.00020 -0.00022 -0.00041 -0.00063 2.06023 A17 2.12880 -0.00005 -0.00060 -0.00029 -0.00089 2.12791 A18 2.04332 0.00001 0.00061 -0.00020 0.00040 2.04372 A19 2.11097 0.00004 0.00001 0.00046 0.00048 2.11145 A20 2.07599 0.00016 0.00079 -0.00001 0.00078 2.07677 A21 2.12616 -0.00006 -0.00030 0.00020 -0.00010 2.12607 A22 2.08097 -0.00010 -0.00048 -0.00019 -0.00067 2.08030 A23 2.10556 -0.00050 0.00052 0.00006 0.00058 2.10614 A24 2.08784 0.00044 -0.00032 0.00026 -0.00006 2.08779 A25 2.08977 0.00006 -0.00020 -0.00031 -0.00051 2.08925 A26 1.87005 0.00056 0.00113 0.00121 0.00234 1.87239 A27 2.15590 0.00002 0.00017 -0.00001 0.00018 2.15608 A28 2.02456 -0.00002 0.00014 -0.00006 0.00011 2.02467 A29 2.10260 0.00003 -0.00024 0.00002 -0.00019 2.10241 D1 -2.98059 -0.00042 0.06822 -0.06205 0.00617 -2.97442 D2 -0.90108 -0.00004 0.06766 -0.06183 0.00584 -0.89524 D3 1.23149 -0.00053 0.06697 -0.06168 0.00530 1.23678 D4 -1.55240 0.00199 0.08294 0.01141 0.09436 -1.45804 D5 1.66875 0.00174 0.07953 0.01049 0.09002 1.75878 D6 -3.09477 -0.00046 -0.00664 -0.00127 -0.00791 -3.10268 D7 0.03907 -0.00032 -0.01480 -0.00499 -0.01976 0.01931 D8 -0.03516 -0.00009 -0.00329 -0.00021 -0.00350 -0.03867 D9 3.09868 0.00005 -0.01144 -0.00393 -0.01535 3.08332 D10 3.10470 0.00018 0.00497 0.00317 0.00815 3.11285 D11 -0.03108 0.00030 0.00462 0.00133 0.00596 -0.02511 D12 0.03854 0.00010 0.00128 0.00241 0.00368 0.04223 D13 -3.09723 0.00023 0.00093 0.00057 0.00150 -3.09573 D14 0.01054 -0.00001 0.00289 -0.00240 0.00049 0.01103 D15 -3.14057 0.00012 0.00716 -0.00476 0.00240 -3.13816 D16 -3.12300 -0.00014 0.01125 0.00146 0.01273 -3.11027 D17 0.00908 -0.00001 0.01552 -0.00089 0.01464 0.02373 D18 0.01163 0.00008 -0.00042 0.00298 0.00256 0.01419 D19 3.13838 0.00008 0.00095 0.00077 0.00173 3.14010 D20 -3.12100 -0.00004 -0.00445 0.00520 0.00076 -3.12024 D21 0.00575 -0.00004 -0.00307 0.00299 -0.00008 0.00568 D22 -3.12766 -0.00082 -0.00647 0.00034 -0.00613 -3.13379 D23 -0.00295 0.00057 0.00567 -0.00332 0.00235 -0.00060 D24 0.00444 -0.00069 -0.00221 -0.00201 -0.00422 0.00022 D25 3.12914 0.00069 0.00993 -0.00567 0.00427 3.13341 D26 -0.00837 -0.00005 -0.00153 -0.00086 -0.00240 -0.01076 D27 3.12091 -0.00008 0.00006 -0.00110 -0.00104 3.11987 D28 -3.13455 -0.00005 -0.00297 0.00144 -0.00153 -3.13608 D29 -0.00527 -0.00008 -0.00138 0.00120 -0.00018 -0.00545 D30 -0.01696 -0.00004 0.00108 -0.00187 -0.00079 -0.01774 D31 3.11881 -0.00016 0.00143 -0.00003 0.00140 3.12022 D32 3.13662 0.00000 -0.00047 -0.00164 -0.00211 3.13452 D33 -0.01079 -0.00013 -0.00012 0.00020 0.00008 -0.01071 D34 0.14530 0.00004 -0.02052 0.00876 -0.01176 0.13353 D35 -2.99053 0.00016 -0.02087 0.00694 -0.01393 -3.00447 Item Value Threshold Converged? Maximum Force 0.003100 0.000450 NO RMS Force 0.000804 0.000300 NO Maximum Displacement 0.195732 0.001800 NO RMS Displacement 0.046293 0.001200 NO Predicted change in Energy=-1.789380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019891 0.318176 0.229783 2 8 0 0.109879 -0.604718 1.336363 3 6 0 1.131297 -0.336180 2.220812 4 6 0 2.454432 -0.721579 2.039942 5 6 0 3.421740 -0.445296 3.015841 6 6 0 3.017410 0.217013 4.183285 7 6 0 1.705387 0.582390 4.396833 8 6 0 0.756950 0.295861 3.417857 9 8 0 -0.537245 0.625149 3.622759 10 1 0 -1.051844 0.237062 2.897094 11 1 0 1.391591 1.075974 5.307365 12 1 0 3.780103 0.419445 4.924845 13 6 0 4.847198 -0.822022 2.887815 14 8 0 5.680431 -0.588768 3.736933 15 1 0 5.126597 -1.348134 1.960452 16 35 0 2.900701 -1.669016 0.431099 17 1 0 -0.959557 0.064784 -0.257024 18 1 0 -0.050465 1.348774 0.590954 19 1 0 0.804956 0.190763 -0.471143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.446752 0.000000 3 C 2.391153 1.377555 0.000000 4 C 3.237290 2.450634 1.389940 0.000000 5 C 4.493310 3.716784 2.426954 1.401569 0.000000 6 C 4.986543 4.151379 2.777543 2.406619 1.401806 7 C 4.517820 3.649842 2.430723 2.795771 2.430873 8 C 3.281433 2.358466 1.404467 2.411489 2.795001 9 O 3.445893 2.675621 2.381940 3.642680 4.145812 10 H 2.861128 2.119923 2.356282 3.734658 4.526883 11 H 5.324320 4.498485 3.404224 3.877742 3.418603 12 H 6.041012 5.234182 3.859915 3.373723 2.126146 13 C 5.661602 4.989630 3.806423 2.540532 1.479947 14 O 6.753986 6.065809 4.801775 3.647531 2.375340 15 H 5.679625 5.109756 4.129680 2.745788 2.198977 16 Br 3.538265 3.121045 2.847862 1.919680 2.906865 17 H 1.088191 2.032438 3.266820 4.189241 5.492503 18 H 1.092480 2.097015 2.625275 3.558151 4.599453 19 H 1.089910 2.093561 2.762388 3.139855 4.405813 6 7 8 9 10 6 C 0.000000 7 C 1.378589 0.000000 8 C 2.387839 1.392848 0.000000 9 O 3.621648 2.372850 1.351058 0.000000 10 H 4.267730 3.157656 1.883186 0.970574 0.000000 11 H 2.155147 1.082203 2.140464 2.600298 3.533208 12 H 1.082862 2.147043 3.380198 4.514115 5.243353 13 C 2.471023 3.757722 4.273257 5.623759 5.993366 14 O 2.817834 4.196194 5.012488 6.336096 6.834533 15 H 3.440834 4.622505 4.890865 6.223842 6.446958 16 Br 4.201146 4.714302 4.168589 5.222007 5.033575 17 H 5.962867 5.387785 4.062579 3.942724 3.160167 18 H 4.857735 4.260878 3.122808 3.154747 2.748989 19 H 5.153576 4.966018 3.890716 4.330153 3.846409 11 12 13 14 15 11 H 0.000000 12 H 2.506460 0.000000 13 C 4.625778 2.613316 0.000000 14 O 4.861251 2.457412 1.212306 0.000000 15 H 5.570314 3.704728 1.102208 2.009790 0.000000 16 Br 5.795719 5.032770 3.246799 4.452232 2.719649 17 H 6.124771 7.031495 6.662945 7.776134 6.629841 18 H 4.939482 5.858287 5.828810 6.818682 5.995899 19 H 5.875278 6.166075 5.352387 6.487359 5.192055 16 17 18 19 16 Br 0.000000 17 H 4.287327 0.000000 18 H 4.223979 1.787217 0.000000 19 H 2.943632 1.781915 1.789073 0.000000 Stoichiometry C8H7BrO3 Framework group C1[X(C8H7BrO3)] Deg. of freedom 51 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 2.475143 -1.537762 0.890994 2 8 0 2.065195 -0.853005 -0.315713 3 6 0 1.138360 0.151918 -0.146120 4 6 0 -0.234911 -0.045980 -0.063069 5 6 0 -1.109891 1.041559 0.063672 6 6 0 -0.565139 2.332903 0.090832 7 6 0 0.791063 2.554370 -0.019520 8 6 0 1.645140 1.461762 -0.149079 9 8 0 2.974345 1.663210 -0.283209 10 1 0 3.377421 0.803438 -0.484046 11 1 0 1.208014 3.553025 -0.018213 12 1 0 -1.258662 3.158853 0.187903 13 6 0 -2.580233 0.904487 0.161387 14 8 0 -3.335469 1.847333 0.263109 15 1 0 -2.972862 -0.124897 0.128635 16 35 0 -0.888878 -1.848184 -0.160823 17 1 0 3.318004 -2.163118 0.603461 18 1 0 2.784028 -0.819444 1.653963 19 1 0 1.665047 -2.161262 1.269008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7789591 0.6745136 0.3729007 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 418 symmetry adapted cartesian basis functions of A symmetry. There are 392 symmetry adapted basis functions of A symmetry. 392 basis functions, 618 primitive gaussians, 418 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 986.0724454890 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 392 RedAO= T EigKep= 2.01D-06 NBF= 392 NBsUse= 391 1.00D-06 EigRej= 8.42D-07 NBFU= 391 Initial guess from the checkpoint file: "/scratch/webmo-13362/153782/Gau-20587.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002418 0.001871 -0.000051 Ang= -0.35 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3109.01859462 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 0.000656116 -0.001905562 0.001768072 2 8 0.000665634 0.001019280 -0.000557386 3 6 -0.000901145 0.000102957 -0.001076135 4 6 -0.000158951 0.000059740 0.000031334 5 6 0.000117622 0.000362659 0.000056757 6 6 0.000227419 -0.000162133 -0.000129033 7 6 -0.000340742 -0.000104243 -0.000049623 8 6 0.000136063 0.000220561 0.000429569 9 8 0.000005243 -0.000237026 0.000108805 10 1 0.000092696 0.000142127 -0.000182029 11 1 0.000002499 0.000005182 0.000000219 12 1 0.000020098 0.000068329 -0.000047382 13 6 -0.000159373 -0.000899020 0.000400286 14 8 0.000051849 0.000384759 -0.000212333 15 1 0.000077798 0.000321567 -0.000197978 16 35 -0.000803144 0.000079477 -0.000081715 17 1 0.000132242 0.000052430 -0.000181591 18 1 -0.000035982 0.000091170 -0.000127653 19 1 0.000214059 0.000397747 0.000047816 ------------------------------------------------------------------- Cartesian Forces: Max 0.001905562 RMS 0.000496204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002101042 RMS 0.000558013 Search for a local minimum. Step number 11 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.98D-04 DEPred=-1.79D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.2000D+00 4.1449D-01 Trust test= 1.10D+00 RLast= 1.38D-01 DXMaxT set to 7.14D-01 ITU= 1 0 1 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00303 0.01000 0.01078 0.01702 0.01966 Eigenvalues --- 0.02085 0.02115 0.02174 0.02248 0.02287 Eigenvalues --- 0.02324 0.02406 0.03277 0.07996 0.10106 Eigenvalues --- 0.10644 0.15847 0.15995 0.15998 0.16015 Eigenvalues --- 0.16107 0.16257 0.16558 0.16813 0.21980 Eigenvalues --- 0.22476 0.22582 0.24504 0.24762 0.24958 Eigenvalues --- 0.24993 0.25779 0.31119 0.33567 0.33610 Eigenvalues --- 0.34344 0.34833 0.35556 0.35695 0.35731 Eigenvalues --- 0.40619 0.41369 0.42738 0.45602 0.47070 Eigenvalues --- 0.48296 0.49392 0.53328 0.53628 0.57356 Eigenvalues --- 0.98601 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-4.43312628D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.12079 -0.52587 -0.85777 0.26285 Iteration 1 RMS(Cart)= 0.04324659 RMS(Int)= 0.00222821 Iteration 2 RMS(Cart)= 0.00235284 RMS(Int)= 0.00001242 Iteration 3 RMS(Cart)= 0.00000516 RMS(Int)= 0.00001185 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73397 -0.00210 -0.00021 -0.00562 -0.00583 2.72813 R2 2.05638 -0.00005 0.00023 -0.00060 -0.00037 2.05601 R3 2.06449 0.00004 0.00233 -0.00104 0.00129 2.06578 R4 2.05963 0.00009 0.00468 -0.00337 0.00131 2.06094 R5 2.60320 -0.00176 -0.00098 -0.00184 -0.00281 2.60039 R6 2.62661 -0.00113 -0.00093 -0.00001 -0.00094 2.62567 R7 2.65406 0.00003 0.00144 -0.00175 -0.00031 2.65375 R8 2.64858 -0.00005 0.00025 -0.00014 0.00012 2.64870 R9 3.62767 -0.00016 0.00049 -0.00055 -0.00005 3.62761 R10 2.64903 0.00002 -0.00001 -0.00041 -0.00042 2.64861 R11 2.79669 0.00002 0.00014 0.00004 0.00019 2.79688 R12 2.60516 0.00048 0.00062 0.00053 0.00115 2.60630 R13 2.04631 -0.00001 -0.00001 -0.00003 -0.00004 2.04627 R14 2.63210 -0.00008 -0.00006 -0.00069 -0.00074 2.63136 R15 2.04507 0.00000 0.00002 -0.00002 0.00000 2.04507 R16 2.55313 -0.00013 0.00100 -0.00002 0.00098 2.55411 R17 1.83412 0.00004 0.00001 -0.00017 -0.00016 1.83396 R18 2.29093 -0.00003 -0.00007 -0.00001 -0.00008 2.29084 R19 2.08287 0.00003 0.00010 0.00006 0.00015 2.08302 A1 1.84531 0.00030 0.00143 -0.00117 0.00027 1.84559 A2 1.92988 0.00008 0.00249 -0.00230 0.00020 1.93008 A3 1.92777 0.00015 0.00050 0.00274 0.00325 1.93101 A4 1.92132 -0.00010 -0.00140 0.00133 -0.00006 1.92127 A5 1.91622 -0.00004 -0.00088 0.00009 -0.00078 1.91544 A6 1.92204 -0.00036 -0.00207 -0.00068 -0.00275 1.91929 A7 2.01888 -0.00186 -0.00404 -0.00278 -0.00682 2.01205 A8 2.17516 -0.00197 -0.00482 0.00099 -0.00383 2.17133 A9 2.02341 0.00163 0.00479 -0.00128 0.00351 2.02692 A10 2.08222 0.00034 0.00000 0.00037 0.00038 2.08260 A11 2.10799 0.00033 0.00004 0.00033 0.00039 2.10838 A12 2.05692 -0.00160 -0.00139 -0.00076 -0.00213 2.05479 A13 2.11811 0.00126 0.00116 0.00059 0.00178 2.11989 A14 2.06457 -0.00034 0.00023 -0.00078 -0.00055 2.06401 A15 2.15836 0.00009 -0.00035 0.00002 -0.00032 2.15804 A16 2.06023 0.00025 0.00010 0.00077 0.00087 2.06110 A17 2.12791 0.00001 -0.00020 0.00008 -0.00013 2.12778 A18 2.04372 -0.00001 -0.00025 0.00010 -0.00015 2.04357 A19 2.11145 0.00000 0.00043 -0.00013 0.00030 2.11175 A20 2.07677 -0.00002 0.00000 0.00027 0.00027 2.07704 A21 2.12607 0.00002 0.00012 -0.00002 0.00010 2.12617 A22 2.08030 0.00001 -0.00012 -0.00021 -0.00034 2.07996 A23 2.10614 -0.00033 -0.00026 -0.00022 -0.00048 2.10566 A24 2.08779 -0.00005 0.00017 -0.00120 -0.00104 2.08675 A25 2.08925 0.00038 0.00010 0.00141 0.00151 2.09077 A26 1.87239 -0.00018 0.00098 0.00008 0.00106 1.87345 A27 2.15608 -0.00002 0.00007 0.00005 0.00013 2.15621 A28 2.02467 0.00001 -0.00021 -0.00007 -0.00028 2.02439 A29 2.10241 0.00002 0.00010 0.00008 0.00018 2.10259 D1 -2.97442 -0.00034 -0.06707 -0.05130 -0.11837 -3.09280 D2 -0.89524 -0.00024 -0.06655 -0.05162 -0.11818 -1.01342 D3 1.23678 -0.00054 -0.06715 -0.05217 -0.11932 1.11746 D4 -1.45804 0.00047 0.00157 0.00977 0.01134 -1.44670 D5 1.75878 0.00042 0.00198 0.00832 0.01030 1.76908 D6 -3.10268 -0.00021 -0.00189 -0.00476 -0.00664 -3.10932 D7 0.01931 -0.00009 -0.00790 0.00431 -0.00364 0.01568 D8 -0.03867 -0.00011 -0.00214 -0.00333 -0.00546 -0.04412 D9 3.08332 0.00001 -0.00815 0.00574 -0.00245 3.08087 D10 3.11285 -0.00006 0.00311 -0.00189 0.00120 3.11405 D11 -0.02511 -0.00003 0.00062 0.00058 0.00118 -0.02393 D12 0.04223 0.00001 0.00371 -0.00329 0.00042 0.04265 D13 -3.09573 0.00004 0.00122 -0.00082 0.00040 -3.09533 D14 0.01103 0.00011 -0.00144 0.00708 0.00564 0.01667 D15 -3.13816 0.00015 -0.00343 0.00863 0.00522 -3.13294 D16 -3.11027 0.00002 0.00491 -0.00230 0.00256 -3.10770 D17 0.02373 0.00006 0.00293 -0.00075 0.00215 0.02588 D18 0.01419 -0.00001 0.00363 -0.00447 -0.00085 0.01333 D19 3.14010 0.00002 0.00126 -0.00068 0.00058 3.14068 D20 -3.12024 -0.00006 0.00548 -0.00593 -0.00045 -3.12070 D21 0.00568 -0.00002 0.00312 -0.00214 0.00098 0.00665 D22 -3.13379 -0.00044 -0.00041 -0.00688 -0.00729 -3.14108 D23 -0.00060 0.00034 -0.00390 0.00199 -0.00191 -0.00251 D24 0.00022 -0.00040 -0.00238 -0.00533 -0.00771 -0.00749 D25 3.13341 0.00038 -0.00586 0.00353 -0.00233 3.13108 D26 -0.01076 -0.00008 -0.00209 -0.00195 -0.00403 -0.01479 D27 3.11987 0.00001 -0.00142 0.00203 0.00061 3.12049 D28 -3.13608 -0.00012 0.00037 -0.00588 -0.00551 -3.14159 D29 -0.00545 -0.00003 0.00104 -0.00190 -0.00087 -0.00631 D30 -0.01774 0.00009 -0.00163 0.00588 0.00425 -0.01349 D31 3.12022 0.00006 0.00087 0.00341 0.00426 3.12448 D32 3.13452 0.00000 -0.00228 0.00200 -0.00027 3.13424 D33 -0.01071 -0.00003 0.00021 -0.00047 -0.00026 -0.01097 D34 0.13353 -0.00022 0.00783 -0.00983 -0.00200 0.13153 D35 -3.00447 -0.00019 0.00537 -0.00738 -0.00201 -3.00648 Item Value Threshold Converged? Maximum Force 0.002101 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.180703 0.001800 NO RMS Displacement 0.043487 0.001200 NO Predicted change in Energy=-6.543942D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007680 0.317324 0.234598 2 8 0 0.101604 -0.599977 1.344007 3 6 0 1.122634 -0.334655 2.227556 4 6 0 2.442701 -0.726811 2.042658 5 6 0 3.416432 -0.448926 3.011779 6 6 0 3.019301 0.216175 4.179840 7 6 0 1.708245 0.583524 4.399763 8 6 0 0.755121 0.300478 3.424893 9 8 0 -0.537714 0.635535 3.632421 10 1 0 -1.056181 0.250547 2.907972 11 1 0 1.399859 1.079875 5.310639 12 1 0 3.786631 0.420476 4.916055 13 6 0 4.840719 -0.827494 2.875300 14 8 0 5.681251 -0.586626 3.714984 15 1 0 5.112828 -1.357872 1.948102 16 35 0 2.873971 -1.681519 0.434057 17 1 0 -0.882326 -0.002550 -0.327900 18 1 0 -0.146089 1.340401 0.593987 19 1 0 0.878366 0.261772 -0.398846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443665 0.000000 3 C 2.382135 1.376066 0.000000 4 C 3.219264 2.446413 1.389443 0.000000 5 C 4.474864 3.713808 2.426844 1.401630 0.000000 6 C 4.973708 4.149821 2.777080 2.406083 1.401584 7 C 4.512633 3.649605 2.429912 2.795058 2.431122 8 C 3.280264 2.359659 1.404305 2.411186 2.795504 9 O 3.453606 2.678069 2.381526 3.642280 4.146869 10 H 2.872411 2.123639 2.356408 3.734457 4.528168 11 H 5.322485 4.499061 3.403403 3.877027 3.418853 12 H 6.026895 5.232617 3.859420 3.373251 2.125834 13 C 5.638340 4.985563 3.806129 2.540457 1.480045 14 O 6.730093 6.062523 4.801763 3.647538 2.375471 15 H 5.653493 5.104088 4.128768 2.745316 2.198944 16 Br 3.512701 3.111875 2.845675 1.919651 2.908299 17 H 1.087993 2.029854 3.265044 4.147277 5.461870 18 H 1.093162 2.094981 2.661582 3.615778 4.662507 19 H 1.090603 2.093683 2.704327 3.063558 4.310364 6 7 8 9 10 6 C 0.000000 7 C 1.379195 0.000000 8 C 2.388213 1.392455 0.000000 9 O 3.623243 2.373995 1.351575 0.000000 10 H 4.269471 3.158855 1.884281 0.970489 0.000000 11 H 2.155755 1.082202 2.139903 2.601547 3.534505 12 H 1.082842 2.147750 3.380534 4.515964 5.245388 13 C 2.471564 3.758637 4.273930 5.625054 5.994720 14 O 2.818964 4.197970 5.013767 6.338456 6.837040 15 H 3.441095 4.622862 4.890874 6.224085 6.447095 16 Br 4.201578 4.713403 4.166886 5.218991 5.029834 17 H 5.965757 5.422669 4.105669 4.026171 3.250408 18 H 4.913443 4.300622 3.147642 3.143611 2.714881 19 H 5.054706 4.880459 3.825921 4.289067 3.831142 11 12 13 14 15 11 H 0.000000 12 H 2.507426 0.000000 13 C 4.626927 2.614040 0.000000 14 O 4.863502 2.458944 1.212263 0.000000 15 H 5.570944 3.705410 1.102289 2.009925 0.000000 16 Br 5.794770 5.033849 3.249173 4.454671 2.722051 17 H 6.178441 7.034001 6.610164 7.730886 6.554309 18 H 4.970377 5.915473 5.896814 6.885634 6.063870 19 H 5.791328 6.060641 5.254215 6.380524 5.105104 16 17 18 19 16 Br 0.000000 17 H 4.184410 0.000000 18 H 4.275318 1.787578 0.000000 19 H 2.907327 1.781835 1.788481 0.000000 Stoichiometry C8H7BrO3 Framework group C1[X(C8H7BrO3)] Deg. of freedom 51 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 2.444733 -1.544674 0.902603 2 8 0 2.059977 -0.859930 -0.308701 3 6 0 1.139976 0.150327 -0.145798 4 6 0 -0.233514 -0.043874 -0.066032 5 6 0 -1.106160 1.045474 0.061947 6 6 0 -0.558264 2.335293 0.086739 7 6 0 0.798922 2.553207 -0.026122 8 6 0 1.650451 1.458556 -0.150894 9 8 0 2.981247 1.654554 -0.282506 10 1 0 3.382560 0.792898 -0.478330 11 1 0 1.218614 3.550715 -0.026098 12 1 0 -1.249593 3.162870 0.185358 13 6 0 -2.576618 0.910827 0.162722 14 8 0 -3.329668 1.854420 0.272851 15 1 0 -2.970864 -0.118007 0.129360 16 35 0 -0.888142 -1.845726 -0.165282 17 1 0 3.203076 -2.266143 0.605738 18 1 0 2.860639 -0.839639 1.627139 19 1 0 1.590911 -2.065447 1.337572 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7785656 0.6764998 0.3736702 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 418 symmetry adapted cartesian basis functions of A symmetry. There are 392 symmetry adapted basis functions of A symmetry. 392 basis functions, 618 primitive gaussians, 418 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 986.7740547437 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 392 RedAO= T EigKep= 2.05D-06 NBF= 392 NBsUse= 391 1.00D-06 EigRej= 8.50D-07 NBFU= 391 Initial guess from the checkpoint file: "/scratch/webmo-13362/153782/Gau-20587.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000150 0.000505 0.001679 Ang= 0.20 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) = -3109.01870652 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 0.000363105 -0.000691726 0.000460312 2 8 0.000454886 0.000311969 -0.000423825 3 6 -0.000314942 -0.000017719 -0.000113118 4 6 0.000229910 0.000245777 -0.000010467 5 6 0.000069755 -0.000048114 0.000029557 6 6 -0.000101723 -0.000015559 -0.000060282 7 6 0.000040066 0.000148054 0.000027534 8 6 -0.000404193 0.000038435 0.000024855 9 8 0.000281812 -0.000183402 0.000310322 10 1 0.000137666 0.000083657 -0.000178639 11 1 0.000050565 -0.000019492 0.000038482 12 1 -0.000027266 0.000016808 0.000035320 13 6 -0.000121704 -0.000385694 0.000148902 14 8 0.000007192 0.000183891 -0.000100149 15 1 0.000037811 0.000167796 -0.000094989 16 35 -0.000347599 -0.000130195 0.000031556 17 1 0.000000580 0.000189081 -0.000173636 18 1 0.000019526 -0.000068129 -0.000142754 19 1 -0.000375446 0.000174563 0.000191019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691726 RMS 0.000218606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000633639 RMS 0.000187875 Search for a local minimum. Step number 12 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.12D-04 DEPred=-6.54D-05 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 1.2000D+00 6.2201D-01 Trust test= 1.71D+00 RLast= 2.07D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 1 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00297 0.00987 0.01013 0.01661 0.01903 Eigenvalues --- 0.02082 0.02109 0.02165 0.02248 0.02286 Eigenvalues --- 0.02325 0.02406 0.03300 0.07975 0.10037 Eigenvalues --- 0.10633 0.15688 0.15985 0.15999 0.16016 Eigenvalues --- 0.16053 0.16190 0.16630 0.16814 0.21977 Eigenvalues --- 0.22479 0.22585 0.24446 0.24613 0.24991 Eigenvalues --- 0.25008 0.25628 0.30871 0.33515 0.33625 Eigenvalues --- 0.34311 0.34791 0.34879 0.35695 0.35731 Eigenvalues --- 0.39190 0.40894 0.42425 0.45562 0.46936 Eigenvalues --- 0.48063 0.49327 0.50962 0.53410 0.55500 Eigenvalues --- 0.98601 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.62925197D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12772 -0.17925 0.00736 -0.10161 0.14577 Iteration 1 RMS(Cart)= 0.00727211 RMS(Int)= 0.00002193 Iteration 2 RMS(Cart)= 0.00002437 RMS(Int)= 0.00000700 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72813 -0.00050 -0.00154 -0.00080 -0.00235 2.72579 R2 2.05601 0.00003 0.00022 0.00000 0.00022 2.05623 R3 2.06578 -0.00011 0.00105 -0.00112 -0.00007 2.06571 R4 2.06094 -0.00042 0.00148 -0.00253 -0.00105 2.05989 R5 2.60039 -0.00027 -0.00159 0.00045 -0.00114 2.59925 R6 2.62567 -0.00026 -0.00027 -0.00006 -0.00033 2.62534 R7 2.65375 0.00013 0.00032 0.00015 0.00047 2.65422 R8 2.64870 -0.00007 0.00004 -0.00024 -0.00021 2.64849 R9 3.62761 -0.00004 0.00016 -0.00028 -0.00013 3.62749 R10 2.64861 0.00007 -0.00017 0.00014 -0.00002 2.64859 R11 2.79688 -0.00006 -0.00018 -0.00015 -0.00033 2.79655 R12 2.60630 0.00000 0.00044 -0.00030 0.00014 2.60644 R13 2.04627 0.00001 0.00000 0.00002 0.00002 2.04630 R14 2.63136 0.00008 -0.00014 0.00018 0.00004 2.63140 R15 2.04507 0.00001 0.00001 0.00002 0.00003 2.04510 R16 2.55411 -0.00040 -0.00015 -0.00060 -0.00075 2.55336 R17 1.83396 0.00003 0.00008 -0.00002 0.00006 1.83402 R18 2.29084 -0.00002 -0.00001 -0.00002 -0.00003 2.29081 R19 2.08302 0.00000 0.00014 -0.00004 0.00010 2.08313 A1 1.84559 0.00037 0.00231 0.00119 0.00350 1.84909 A2 1.93008 0.00005 0.00075 0.00014 0.00089 1.93097 A3 1.93101 0.00014 0.00084 0.00034 0.00119 1.93220 A4 1.92127 -0.00018 -0.00131 -0.00044 -0.00174 1.91953 A5 1.91544 -0.00015 -0.00062 -0.00063 -0.00125 1.91419 A6 1.91929 -0.00020 -0.00188 -0.00056 -0.00243 1.91686 A7 2.01205 -0.00013 -0.00099 0.00178 0.00079 2.01284 A8 2.17133 -0.00063 -0.00118 -0.00074 -0.00191 2.16942 A9 2.02692 0.00059 0.00121 0.00083 0.00204 2.02897 A10 2.08260 0.00005 -0.00010 -0.00002 -0.00012 2.08248 A11 2.10838 0.00013 0.00044 0.00010 0.00056 2.10893 A12 2.05479 -0.00062 -0.00143 -0.00086 -0.00226 2.05254 A13 2.11989 0.00050 0.00084 0.00073 0.00160 2.12149 A14 2.06401 -0.00012 -0.00039 -0.00016 -0.00055 2.06346 A15 2.15804 0.00002 -0.00040 0.00008 -0.00031 2.15773 A16 2.06110 0.00010 0.00078 0.00009 0.00089 2.06199 A17 2.12778 0.00007 0.00001 0.00027 0.00028 2.12806 A18 2.04357 0.00002 0.00010 0.00020 0.00030 2.04387 A19 2.11175 -0.00009 -0.00010 -0.00048 -0.00058 2.11117 A20 2.07704 -0.00003 0.00025 -0.00017 0.00008 2.07712 A21 2.12617 -0.00004 -0.00021 -0.00026 -0.00047 2.12570 A22 2.07996 0.00007 -0.00003 0.00042 0.00039 2.08035 A23 2.10566 -0.00010 -0.00035 -0.00004 -0.00038 2.10528 A24 2.08675 0.00012 -0.00038 0.00063 0.00025 2.08700 A25 2.09077 -0.00002 0.00073 -0.00060 0.00013 2.09090 A26 1.87345 -0.00028 -0.00014 -0.00133 -0.00146 1.87199 A27 2.15621 -0.00004 0.00013 -0.00021 -0.00006 2.15614 A28 2.02439 0.00002 -0.00021 0.00014 -0.00005 2.02433 A29 2.10259 0.00002 0.00002 0.00008 0.00012 2.10270 D1 -3.09280 0.00000 0.00770 -0.00442 0.00328 -3.08952 D2 -1.01342 0.00002 0.00792 -0.00417 0.00375 -1.00967 D3 1.11746 -0.00010 0.00662 -0.00454 0.00208 1.11955 D4 -1.44670 0.00003 0.00667 -0.00091 0.00575 -1.44094 D5 1.76908 0.00004 0.00759 -0.00205 0.00554 1.77462 D6 -3.10932 -0.00005 -0.00298 -0.00122 -0.00420 -3.11352 D7 0.01568 -0.00016 -0.00675 -0.00355 -0.01031 0.00537 D8 -0.04412 -0.00004 -0.00388 -0.00002 -0.00390 -0.04803 D9 3.08087 -0.00015 -0.00766 -0.00235 -0.01001 3.07087 D10 3.11405 0.00000 0.00061 0.00219 0.00280 3.11685 D11 -0.02393 0.00001 0.00007 0.00430 0.00437 -0.01956 D12 0.04265 0.00004 0.00153 0.00116 0.00269 0.04534 D13 -3.09533 0.00006 0.00099 0.00327 0.00426 -3.09107 D14 0.01667 0.00001 0.00312 -0.00080 0.00233 0.01899 D15 -3.13294 0.00005 0.00507 0.00129 0.00637 -3.12657 D16 -3.10770 0.00013 0.00708 0.00164 0.00871 -3.09899 D17 0.02588 0.00017 0.00903 0.00373 0.01275 0.03863 D18 0.01333 0.00002 -0.00001 0.00052 0.00051 0.01385 D19 3.14068 0.00000 0.00077 -0.00026 0.00050 3.14119 D20 -3.12070 -0.00001 -0.00185 -0.00145 -0.00330 -3.12400 D21 0.00665 -0.00003 -0.00107 -0.00224 -0.00331 0.00334 D22 -3.14108 -0.00021 -0.00352 -0.00087 -0.00438 3.13772 D23 -0.00251 0.00016 0.00106 -0.00058 0.00048 -0.00203 D24 -0.00749 -0.00018 -0.00157 0.00122 -0.00035 -0.00784 D25 3.13108 0.00020 0.00301 0.00151 0.00452 3.13560 D26 -0.01479 -0.00002 -0.00226 0.00059 -0.00167 -0.01647 D27 3.12049 -0.00004 -0.00009 -0.00183 -0.00192 3.11857 D28 -3.14159 0.00000 -0.00307 0.00140 -0.00167 3.13992 D29 -0.00631 -0.00002 -0.00089 -0.00102 -0.00192 -0.00823 D30 -0.01349 -0.00001 0.00149 -0.00143 0.00006 -0.01344 D31 3.12448 -0.00003 0.00202 -0.00355 -0.00152 3.12296 D32 3.13424 0.00000 -0.00063 0.00092 0.00029 3.13454 D33 -0.01097 -0.00001 -0.00009 -0.00119 -0.00128 -0.01225 D34 0.13153 -0.00017 -0.00818 -0.00245 -0.01064 0.12090 D35 -3.00648 -0.00015 -0.00871 -0.00036 -0.00907 -3.01555 Item Value Threshold Converged? Maximum Force 0.000634 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.024406 0.001800 NO RMS Displacement 0.007275 0.001200 NO Predicted change in Energy=-1.010788D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001429 0.316721 0.232733 2 8 0 0.101143 -0.597155 1.343991 3 6 0 1.119941 -0.334270 2.229906 4 6 0 2.439377 -0.727834 2.044802 5 6 0 3.414449 -0.449610 3.012319 6 6 0 3.018141 0.215187 4.180818 7 6 0 1.706992 0.581230 4.402819 8 6 0 0.752869 0.298966 3.428671 9 8 0 -0.539907 0.631009 3.638813 10 1 0 -1.056434 0.253394 2.909074 11 1 0 1.399713 1.075772 5.315073 12 1 0 3.786017 0.420607 4.916167 13 6 0 4.839378 -0.823253 2.870924 14 8 0 5.682159 -0.578330 3.707151 15 1 0 5.110709 -1.349615 1.941148 16 35 0 2.862603 -1.694195 0.441109 17 1 0 -0.877176 0.003505 -0.332020 18 1 0 -0.133174 1.342061 0.588040 19 1 0 0.884299 0.255487 -0.399673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442424 0.000000 3 C 2.381168 1.375465 0.000000 4 C 3.214378 2.444494 1.389268 0.000000 5 C 4.470077 3.712558 2.426982 1.401522 0.000000 6 C 4.971467 4.149260 2.776890 2.405581 1.401572 7 C 4.514231 3.650174 2.429880 2.794687 2.431364 8 C 3.283794 2.360862 1.404553 2.411166 2.796020 9 O 3.462675 2.680586 2.381571 3.641903 4.146947 10 H 2.877472 2.124360 2.354406 3.732354 4.526994 11 H 5.326306 4.500496 3.403638 3.876670 3.418864 12 H 6.024127 5.232072 3.859249 3.372995 2.126024 13 C 5.629654 4.983323 3.805814 2.539997 1.479873 14 O 6.721300 6.060744 4.801629 3.647107 2.375261 15 H 5.641747 5.100837 4.128018 2.744698 2.198798 16 Br 3.505693 3.105535 2.843599 1.919585 2.909407 17 H 1.088110 2.031481 3.265890 4.145319 5.459667 18 H 1.093125 2.094500 2.660096 3.608967 4.655411 19 H 1.090047 2.093011 2.705185 3.059517 4.305869 6 7 8 9 10 6 C 0.000000 7 C 1.379269 0.000000 8 C 2.388347 1.392475 0.000000 9 O 3.623035 2.373760 1.351177 0.000000 10 H 4.268601 3.158365 1.882985 0.970522 0.000000 11 H 2.155563 1.082220 2.140175 2.601882 3.535223 12 H 1.082853 2.147481 3.380449 4.515476 5.244590 13 C 2.472061 3.759138 4.274344 5.625055 5.993432 14 O 2.819756 4.198867 5.014489 6.338870 6.836470 15 H 3.441449 4.623124 4.890942 6.223696 6.445166 16 Br 4.201827 4.712551 4.165237 5.216220 5.024222 17 H 5.965233 5.424978 4.109397 4.034232 3.255652 18 H 4.910059 4.303210 3.153142 3.158836 2.724849 19 H 5.053296 4.883324 3.830846 4.298692 3.835917 11 12 13 14 15 11 H 0.000000 12 H 2.506554 0.000000 13 C 4.627252 2.615297 0.000000 14 O 4.864238 2.460681 1.212247 0.000000 15 H 5.571119 3.706648 1.102343 2.010025 0.000000 16 Br 5.793815 5.035000 3.251181 4.456689 2.724488 17 H 6.182527 7.032981 6.604647 7.725174 6.546220 18 H 4.976495 5.911161 5.884422 6.872762 6.047672 19 H 5.796278 6.058497 5.244343 6.370299 5.091005 16 17 18 19 16 Br 0.000000 17 H 4.179217 0.000000 18 H 4.267918 1.786556 0.000000 19 H 2.902044 1.780693 1.786469 0.000000 Stoichiometry C8H7BrO3 Framework group C1[X(C8H7BrO3)] Deg. of freedom 51 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 2.436430 -1.542573 0.914790 2 8 0 2.058998 -0.859409 -0.298230 3 6 0 1.139936 0.151989 -0.142340 4 6 0 -0.233275 -0.043340 -0.063575 5 6 0 -1.107577 1.044807 0.062109 6 6 0 -0.561125 2.335298 0.082767 7 6 0 0.795672 2.554848 -0.032486 8 6 0 1.648865 1.461048 -0.153527 9 8 0 2.978644 1.658469 -0.289141 10 1 0 3.380693 0.794509 -0.473107 11 1 0 1.213335 3.553214 -0.037327 12 1 0 -1.253023 3.162564 0.180131 13 6 0 -2.577130 0.907258 0.169438 14 8 0 -3.331555 1.849445 0.281993 15 1 0 -2.968995 -0.122758 0.143546 16 35 0 -0.882778 -1.846467 -0.171667 17 1 0 3.198125 -2.264278 0.626784 18 1 0 2.846207 -0.837359 1.642580 19 1 0 1.581420 -2.063596 1.345713 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7777492 0.6773277 0.3740545 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 418 symmetry adapted cartesian basis functions of A symmetry. There are 392 symmetry adapted basis functions of A symmetry. 392 basis functions, 618 primitive gaussians, 418 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 986.9885795540 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 392 RedAO= T EigKep= 2.05D-06 NBF= 392 NBsUse= 391 1.00D-06 EigRej= 8.52D-07 NBFU= 391 Initial guess from the checkpoint file: "/scratch/webmo-13362/153782/Gau-20587.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 0.000286 -0.000616 Ang= -0.08 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) = -3109.01871742 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159433 0.000083552 0.000044641 2 8 -0.000295382 -0.000046678 -0.000060978 3 6 0.000095810 0.000193023 0.000050671 4 6 0.000158321 -0.000013786 0.000038630 5 6 0.000025298 -0.000049912 -0.000067298 6 6 -0.000077383 0.000042297 0.000026017 7 6 0.000151605 0.000019839 0.000021330 8 6 -0.000198566 -0.000108648 -0.000104945 9 8 0.000110219 -0.000036040 0.000002459 10 1 -0.000068872 0.000051234 -0.000063766 11 1 0.000015686 0.000000104 -0.000004922 12 1 0.000001020 0.000001420 0.000005473 13 6 -0.000048127 -0.000071779 0.000024630 14 8 0.000024196 0.000027894 -0.000010213 15 1 0.000000253 0.000036020 -0.000020947 16 35 -0.000001601 -0.000024224 -0.000017928 17 1 0.000008364 -0.000079364 0.000085069 18 1 -0.000049034 -0.000026275 0.000038926 19 1 -0.000011239 0.000001325 0.000013150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295382 RMS 0.000079625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198597 RMS 0.000056971 Search for a local minimum. Step number 13 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -1.09D-05 DEPred=-1.01D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-02 DXNew= 1.2000D+00 9.4813D-02 Trust test= 1.08D+00 RLast= 3.16D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 1 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00286 0.00980 0.01028 0.01587 0.01928 Eigenvalues --- 0.02087 0.02127 0.02166 0.02248 0.02285 Eigenvalues --- 0.02324 0.02459 0.03026 0.07597 0.10136 Eigenvalues --- 0.10585 0.15759 0.15932 0.15999 0.16018 Eigenvalues --- 0.16065 0.16570 0.16674 0.16955 0.21983 Eigenvalues --- 0.22482 0.22712 0.24346 0.24794 0.24945 Eigenvalues --- 0.25034 0.25693 0.31873 0.33334 0.33604 Eigenvalues --- 0.34235 0.34764 0.34866 0.35695 0.35732 Eigenvalues --- 0.39022 0.41006 0.42389 0.45603 0.46941 Eigenvalues --- 0.48479 0.49609 0.52862 0.53532 0.55325 Eigenvalues --- 0.98607 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.92057556D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90856 0.20928 -0.21720 0.06975 0.02962 Iteration 1 RMS(Cart)= 0.00523757 RMS(Int)= 0.00003288 Iteration 2 RMS(Cart)= 0.00003402 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72579 -0.00015 -0.00041 0.00003 -0.00038 2.72541 R2 2.05623 -0.00003 -0.00008 0.00000 -0.00008 2.05615 R3 2.06571 -0.00001 0.00005 -0.00002 0.00003 2.06574 R4 2.05989 -0.00001 0.00001 -0.00004 -0.00003 2.05986 R5 2.59925 0.00007 -0.00016 0.00037 0.00020 2.59946 R6 2.62534 0.00014 -0.00006 0.00030 0.00024 2.62558 R7 2.65422 -0.00014 -0.00028 0.00002 -0.00026 2.65396 R8 2.64849 -0.00004 -0.00005 -0.00006 -0.00011 2.64838 R9 3.62749 0.00003 -0.00014 0.00026 0.00012 3.62761 R10 2.64859 0.00005 0.00000 0.00010 0.00010 2.64869 R11 2.79655 -0.00002 0.00003 -0.00010 -0.00007 2.79648 R12 2.60644 -0.00005 0.00008 -0.00019 -0.00011 2.60633 R13 2.04630 0.00000 0.00000 0.00001 0.00001 2.04631 R14 2.63140 0.00010 -0.00003 0.00022 0.00019 2.63159 R15 2.04510 -0.00001 0.00000 -0.00001 -0.00002 2.04508 R16 2.55336 -0.00004 0.00009 -0.00012 -0.00002 2.55333 R17 1.83402 0.00007 -0.00001 0.00010 0.00010 1.83412 R18 2.29081 0.00002 -0.00001 0.00002 0.00001 2.29082 R19 2.08313 -0.00001 0.00001 -0.00003 -0.00001 2.08311 A1 1.84909 -0.00017 -0.00026 -0.00064 -0.00090 1.84819 A2 1.93097 -0.00003 -0.00023 0.00027 0.00004 1.93101 A3 1.93220 0.00005 0.00016 0.00022 0.00039 1.93259 A4 1.91953 0.00005 0.00022 -0.00016 0.00007 1.91959 A5 1.91419 0.00005 0.00008 -0.00003 0.00005 1.91424 A6 1.91686 0.00006 0.00002 0.00030 0.00032 1.91718 A7 2.01284 -0.00020 -0.00131 0.00022 -0.00109 2.01175 A8 2.16942 0.00010 -0.00039 0.00016 -0.00022 2.16919 A9 2.02897 -0.00016 0.00025 -0.00031 -0.00006 2.02891 A10 2.08248 0.00005 0.00013 0.00010 0.00022 2.08270 A11 2.10893 -0.00002 0.00001 -0.00009 -0.00007 2.10886 A12 2.05254 0.00001 -0.00021 0.00003 -0.00017 2.05236 A13 2.12149 0.00001 0.00021 0.00002 0.00023 2.12172 A14 2.06346 -0.00003 -0.00009 0.00000 -0.00009 2.06336 A15 2.15773 0.00001 -0.00001 0.00003 0.00002 2.15776 A16 2.06199 0.00001 0.00010 -0.00003 0.00007 2.06206 A17 2.12806 0.00002 0.00001 0.00008 0.00009 2.12815 A18 2.04387 0.00000 -0.00004 0.00007 0.00003 2.04390 A19 2.11117 -0.00002 0.00004 -0.00016 -0.00012 2.11105 A20 2.07712 0.00002 0.00001 0.00006 0.00006 2.07718 A21 2.12570 -0.00002 0.00004 -0.00014 -0.00011 2.12559 A22 2.08035 0.00000 -0.00004 0.00008 0.00004 2.08039 A23 2.10528 -0.00005 -0.00006 -0.00016 -0.00022 2.10506 A24 2.08700 0.00000 -0.00017 0.00031 0.00014 2.08714 A25 2.09090 0.00005 0.00023 -0.00015 0.00008 2.09097 A26 1.87199 0.00009 0.00009 0.00047 0.00055 1.87254 A27 2.15614 0.00001 0.00002 -0.00001 0.00001 2.15616 A28 2.02433 -0.00001 -0.00004 -0.00002 -0.00006 2.02428 A29 2.10270 0.00000 0.00001 0.00003 0.00004 2.10275 D1 -3.08952 -0.00003 -0.00978 -0.00253 -0.01231 -3.10182 D2 -1.00967 -0.00009 -0.00979 -0.00295 -0.01274 -1.02241 D3 1.11955 -0.00001 -0.00982 -0.00223 -0.01204 1.10750 D4 -1.44094 -0.00008 -0.00319 0.00016 -0.00304 -1.44398 D5 1.77462 -0.00006 -0.00303 0.00090 -0.00213 1.77249 D6 -3.11352 0.00003 -0.00012 0.00120 0.00108 -3.11244 D7 0.00537 0.00002 0.00127 -0.00074 0.00053 0.00590 D8 -0.04803 0.00000 -0.00028 0.00043 0.00014 -0.04788 D9 3.07087 -0.00002 0.00111 -0.00152 -0.00041 3.07045 D10 3.11685 -0.00002 -0.00059 0.00013 -0.00046 3.11639 D11 -0.01956 -0.00005 -0.00057 -0.00091 -0.00147 -0.02103 D12 0.04534 0.00001 -0.00041 0.00083 0.00042 0.04576 D13 -3.09107 -0.00003 -0.00039 -0.00021 -0.00060 -3.09166 D14 0.01899 0.00000 0.00068 -0.00116 -0.00048 0.01851 D15 -3.12657 0.00000 0.00042 -0.00037 0.00005 -3.12652 D16 -3.09899 0.00001 -0.00076 0.00086 0.00010 -3.09889 D17 0.03863 0.00002 -0.00102 0.00165 0.00063 0.03926 D18 0.01385 0.00000 -0.00042 0.00067 0.00025 0.01410 D19 3.14119 0.00000 -0.00006 0.00027 0.00022 3.14140 D20 -3.12400 0.00000 -0.00017 -0.00008 -0.00025 -3.12424 D21 0.00334 0.00000 0.00019 -0.00047 -0.00028 0.00306 D22 3.13772 -0.00003 -0.00036 -0.00028 -0.00065 3.13707 D23 -0.00203 0.00003 -0.00010 0.00057 0.00047 -0.00156 D24 -0.00784 -0.00003 -0.00062 0.00051 -0.00012 -0.00796 D25 3.13560 0.00004 -0.00036 0.00136 0.00100 3.13659 D26 -0.01647 0.00000 -0.00026 0.00055 0.00030 -0.01617 D27 3.11857 0.00001 0.00034 -0.00032 0.00002 3.11859 D28 3.13992 0.00000 -0.00063 0.00096 0.00033 3.14025 D29 -0.00823 0.00001 -0.00003 0.00009 0.00006 -0.00817 D30 -0.01344 -0.00001 0.00068 -0.00131 -0.00064 -0.01407 D31 3.12296 0.00003 0.00066 -0.00027 0.00039 3.12334 D32 3.13454 -0.00001 0.00009 -0.00046 -0.00037 3.13417 D33 -0.01225 0.00002 0.00007 0.00059 0.00065 -0.01160 D34 0.12090 -0.00004 0.00031 -0.00100 -0.00069 0.12021 D35 -3.01555 -0.00008 0.00033 -0.00203 -0.00170 -3.01725 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.028221 0.001800 NO RMS Displacement 0.005238 0.001200 NO Predicted change in Energy=-1.867692D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002253 0.317333 0.234375 2 8 0 0.101352 -0.598160 1.343947 3 6 0 1.120326 -0.334376 2.229560 4 6 0 2.439711 -0.728626 2.044601 5 6 0 3.414730 -0.450659 3.012159 6 6 0 3.018521 0.215079 4.180221 7 6 0 1.707605 0.581965 4.401850 8 6 0 0.753240 0.299351 3.427897 9 8 0 -0.539292 0.632629 3.637497 10 1 0 -1.056289 0.256087 2.907469 11 1 0 1.400614 1.077227 5.313800 12 1 0 3.786338 0.420533 4.915633 13 6 0 4.839498 -0.824870 2.871034 14 8 0 5.682387 -0.579578 3.707051 15 1 0 5.110783 -1.351069 1.941162 16 35 0 2.862117 -1.696283 0.441400 17 1 0 -0.870303 -0.004415 -0.337341 18 1 0 -0.148108 1.340259 0.591178 19 1 0 0.888692 0.267251 -0.391626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442224 0.000000 3 C 2.380267 1.375573 0.000000 4 C 3.214675 2.444558 1.389395 0.000000 5 C 4.470086 3.712569 2.426988 1.401462 0.000000 6 C 4.970436 4.149179 2.776711 2.405509 1.401628 7 C 4.512371 3.650139 2.429696 2.794682 2.431425 8 C 3.281719 2.360791 1.404413 2.411313 2.796227 9 O 3.459633 2.680604 2.381537 3.642086 4.147150 10 H 2.874052 2.124729 2.354966 3.733124 4.527744 11 H 5.324099 4.500527 3.403487 3.876659 3.418867 12 H 6.023143 5.231998 3.859080 3.372950 2.126096 13 C 5.630199 4.983314 3.805826 2.539927 1.479835 14 O 6.721537 6.060740 4.801615 3.647040 2.375240 15 H 5.642679 5.100779 4.128024 2.744588 2.198720 16 Br 3.507438 3.105204 2.843614 1.919646 2.909598 17 H 1.088068 2.030610 3.265036 4.141778 5.457086 18 H 1.093142 2.094364 2.664136 3.617946 4.665014 19 H 1.090031 2.093097 2.699300 3.054936 4.299071 6 7 8 9 10 6 C 0.000000 7 C 1.379211 0.000000 8 C 2.388428 1.392575 0.000000 9 O 3.623111 2.373889 1.351165 0.000000 10 H 4.269152 3.158874 1.883378 0.970572 0.000000 11 H 2.155440 1.082211 2.140283 2.602094 3.535686 12 H 1.082860 2.147362 3.380492 4.515495 5.245074 13 C 2.472129 3.759166 4.274514 5.625224 5.994172 14 O 2.819850 4.198907 5.014672 6.339052 6.837209 15 H 3.441478 4.623119 4.891059 6.223822 6.445889 16 Br 4.201970 4.712587 4.165223 5.216172 5.024654 17 H 5.964855 5.426729 4.111592 4.039150 3.260559 18 H 4.916788 4.305799 3.153236 3.151797 2.713932 19 H 5.043875 4.873097 3.822059 4.290276 3.829765 11 12 13 14 15 11 H 0.000000 12 H 2.506284 0.000000 13 C 4.627202 2.615446 0.000000 14 O 4.864178 2.460873 1.212252 0.000000 15 H 5.571056 3.706779 1.102336 2.010048 0.000000 16 Br 5.793844 5.035262 3.251541 4.457066 2.724878 17 H 6.185661 7.032683 6.600654 7.721766 6.540523 18 H 4.977036 5.918334 5.895909 6.883975 6.059838 19 H 5.785327 6.048706 5.238945 6.363630 5.087919 16 17 18 19 16 Br 0.000000 17 H 4.171308 0.000000 18 H 4.278372 1.786577 0.000000 19 H 2.905822 1.780677 1.786673 0.000000 Stoichiometry C8H7BrO3 Framework group C1[X(C8H7BrO3)] Deg. of freedom 51 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 2.437477 -1.540831 0.914892 2 8 0 2.058256 -0.860416 -0.298878 3 6 0 1.139729 0.151500 -0.142242 4 6 0 -0.233661 -0.043413 -0.063320 5 6 0 -1.107530 1.045067 0.061822 6 6 0 -0.560422 2.335343 0.082359 7 6 0 0.796417 2.554328 -0.032782 8 6 0 1.649282 1.460162 -0.153972 9 8 0 2.979191 1.657008 -0.289032 10 1 0 3.381594 0.792879 -0.471691 11 1 0 1.214370 3.552562 -0.037677 12 1 0 -1.251907 3.162988 0.179510 13 6 0 -2.577088 0.908137 0.169343 14 8 0 -3.331112 1.850630 0.282085 15 1 0 -2.969246 -0.121785 0.144513 16 35 0 -0.883458 -1.846499 -0.171421 17 1 0 3.189094 -2.271929 0.624275 18 1 0 2.860696 -0.836166 1.635512 19 1 0 1.580541 -2.050612 1.355291 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7778508 0.6772008 0.3740391 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 418 symmetry adapted cartesian basis functions of A symmetry. There are 392 symmetry adapted basis functions of A symmetry. 392 basis functions, 618 primitive gaussians, 418 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 986.9761083761 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 392 RedAO= T EigKep= 2.05D-06 NBF= 392 NBsUse= 391 1.00D-06 EigRej= 8.53D-07 NBFU= 391 Initial guess from the checkpoint file: "/scratch/webmo-13362/153782/Gau-20587.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000109 -0.000072 0.000139 Ang= 0.02 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) = -3109.01871883 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 0.000000066 0.000009233 -0.000026207 2 8 -0.000072232 -0.000003200 -0.000022876 3 6 0.000050335 0.000033691 0.000107635 4 6 0.000034464 -0.000053324 0.000034546 5 6 0.000007505 -0.000016446 -0.000052803 6 6 -0.000045065 0.000014943 0.000026525 7 6 0.000065984 -0.000007460 0.000027101 8 6 -0.000102810 0.000023603 -0.000105352 9 8 0.000059285 -0.000035487 0.000015152 10 1 0.000012806 0.000009251 0.000004675 11 1 0.000008818 0.000006945 -0.000001720 12 1 0.000004890 0.000002714 -0.000004986 13 6 -0.000013617 0.000031561 -0.000023232 14 8 0.000010632 -0.000014754 0.000003449 15 1 -0.000001803 -0.000005826 -0.000006676 16 35 -0.000007242 0.000016659 0.000003639 17 1 -0.000010139 -0.000001181 -0.000002160 18 1 -0.000004121 -0.000005496 0.000017454 19 1 0.000002242 -0.000005427 0.000005836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107635 RMS 0.000034773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077236 RMS 0.000017882 Search for a local minimum. Step number 14 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -1.41D-06 DEPred=-1.87D-06 R= 7.54D-01 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 1.2000D+00 6.6257D-02 Trust test= 7.54D-01 RLast= 2.21D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 0 1 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00292 0.00973 0.01032 0.01554 0.01922 Eigenvalues --- 0.02088 0.02126 0.02168 0.02246 0.02288 Eigenvalues --- 0.02329 0.02428 0.03280 0.07699 0.10152 Eigenvalues --- 0.10587 0.15762 0.15985 0.15999 0.16032 Eigenvalues --- 0.16110 0.16531 0.16714 0.17137 0.21975 Eigenvalues --- 0.22480 0.22683 0.24241 0.24739 0.24854 Eigenvalues --- 0.25017 0.25796 0.31795 0.33435 0.33607 Eigenvalues --- 0.34281 0.34800 0.35194 0.35695 0.35732 Eigenvalues --- 0.39083 0.40941 0.42273 0.45602 0.46883 Eigenvalues --- 0.48067 0.49738 0.51947 0.53464 0.55343 Eigenvalues --- 0.98601 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.35927021D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90451 0.09172 0.02454 -0.02858 0.00780 Iteration 1 RMS(Cart)= 0.00063253 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72541 0.00001 -0.00006 0.00006 0.00000 2.72541 R2 2.05615 0.00001 0.00000 0.00002 0.00002 2.05617 R3 2.06574 0.00000 0.00001 0.00000 0.00002 2.06575 R4 2.05986 0.00000 0.00001 0.00000 0.00001 2.05987 R5 2.59946 0.00008 -0.00005 0.00020 0.00014 2.59960 R6 2.62558 0.00002 -0.00004 0.00010 0.00006 2.62563 R7 2.65396 -0.00006 -0.00001 -0.00012 -0.00013 2.65383 R8 2.64838 -0.00004 0.00000 -0.00008 -0.00008 2.64830 R9 3.62761 -0.00001 -0.00004 -0.00002 -0.00006 3.62755 R10 2.64869 0.00003 -0.00001 0.00007 0.00006 2.64875 R11 2.79648 -0.00001 0.00001 -0.00004 -0.00003 2.79646 R12 2.60633 -0.00003 0.00003 -0.00009 -0.00006 2.60627 R13 2.04631 0.00000 0.00000 0.00000 0.00000 2.04631 R14 2.63159 0.00005 -0.00002 0.00012 0.00009 2.63168 R15 2.04508 0.00000 0.00000 0.00000 0.00000 2.04508 R16 2.55333 -0.00007 0.00002 -0.00014 -0.00012 2.55321 R17 1.83412 -0.00001 -0.00001 0.00000 -0.00001 1.83411 R18 2.29082 0.00001 0.00000 0.00001 0.00001 2.29083 R19 2.08311 0.00000 0.00000 0.00000 0.00001 2.08312 A1 1.84819 0.00001 0.00006 -0.00001 0.00006 1.84825 A2 1.93101 -0.00002 -0.00002 -0.00013 -0.00015 1.93086 A3 1.93259 -0.00001 0.00001 0.00001 0.00002 1.93261 A4 1.91959 0.00001 0.00002 0.00001 0.00002 1.91962 A5 1.91424 0.00000 -0.00001 0.00003 0.00002 1.91426 A6 1.91718 0.00001 -0.00005 0.00008 0.00003 1.91721 A7 2.01175 -0.00002 -0.00014 -0.00001 -0.00015 2.01160 A8 2.16919 0.00000 -0.00010 0.00008 -0.00002 2.16918 A9 2.02891 -0.00001 0.00010 -0.00012 -0.00002 2.02888 A10 2.08270 0.00001 0.00000 0.00005 0.00005 2.08276 A11 2.10886 0.00001 0.00001 0.00000 0.00001 2.10887 A12 2.05236 -0.00001 -0.00004 0.00002 -0.00002 2.05234 A13 2.12172 0.00000 0.00003 -0.00001 0.00003 2.12175 A14 2.06336 -0.00001 -0.00001 -0.00004 -0.00005 2.06332 A15 2.15776 0.00000 -0.00001 -0.00001 -0.00001 2.15774 A16 2.06206 0.00001 0.00001 0.00005 0.00006 2.06212 A17 2.12815 0.00000 -0.00001 0.00003 0.00002 2.12817 A18 2.04390 0.00000 -0.00001 0.00001 0.00000 2.04390 A19 2.11105 0.00000 0.00002 -0.00003 -0.00002 2.11103 A20 2.07718 0.00000 -0.00001 0.00003 0.00002 2.07720 A21 2.12559 0.00000 0.00001 -0.00004 -0.00003 2.12557 A22 2.08039 0.00000 -0.00001 0.00001 0.00001 2.08040 A23 2.10506 -0.00001 0.00001 -0.00007 -0.00006 2.10500 A24 2.08714 0.00002 -0.00004 0.00011 0.00007 2.08721 A25 2.09097 0.00000 0.00003 -0.00004 -0.00001 2.09096 A26 1.87254 -0.00001 -0.00004 -0.00001 -0.00005 1.87248 A27 2.15616 0.00001 0.00000 0.00004 0.00004 2.15619 A28 2.02428 0.00000 0.00000 -0.00002 -0.00002 2.02425 A29 2.10275 0.00000 0.00000 -0.00001 -0.00001 2.10273 D1 -3.10182 0.00000 -0.00134 -0.00024 -0.00159 -3.10341 D2 -1.02241 0.00000 -0.00130 -0.00031 -0.00161 -1.02402 D3 1.10750 -0.00001 -0.00138 -0.00028 -0.00166 1.10584 D4 -1.44398 0.00001 -0.00023 0.00039 0.00016 -1.44382 D5 1.77249 0.00001 -0.00031 0.00029 -0.00002 1.77248 D6 -3.11244 -0.00001 -0.00016 -0.00036 -0.00052 -3.11296 D7 0.00590 0.00001 0.00007 0.00010 0.00017 0.00607 D8 -0.04788 -0.00001 -0.00008 -0.00026 -0.00034 -0.04823 D9 3.07045 0.00001 0.00015 0.00020 0.00035 3.07080 D10 3.11639 0.00000 -0.00001 0.00015 0.00014 3.11654 D11 -0.02103 0.00001 0.00010 0.00041 0.00051 -0.02052 D12 0.04576 0.00000 -0.00007 0.00005 -0.00002 0.04574 D13 -3.09166 0.00001 0.00004 0.00031 0.00035 -3.09132 D14 0.01851 0.00001 0.00015 0.00033 0.00048 0.01899 D15 -3.12652 0.00001 0.00006 0.00053 0.00059 -3.12593 D16 -3.09889 -0.00001 -0.00009 -0.00015 -0.00024 -3.09913 D17 0.03926 -0.00001 -0.00018 0.00005 -0.00012 0.03914 D18 0.01410 -0.00001 -0.00006 -0.00021 -0.00027 0.01383 D19 3.14140 0.00000 -0.00002 -0.00005 -0.00007 3.14133 D20 -3.12424 -0.00001 0.00002 -0.00040 -0.00038 -3.12462 D21 0.00306 0.00000 0.00006 -0.00024 -0.00018 0.00288 D22 3.13707 0.00001 -0.00003 0.00044 0.00041 3.13748 D23 -0.00156 0.00000 -0.00010 0.00051 0.00040 -0.00116 D24 -0.00796 0.00002 -0.00011 0.00064 0.00053 -0.00744 D25 3.13659 0.00000 -0.00019 0.00071 0.00052 3.13711 D26 -0.01617 0.00000 -0.00009 0.00001 -0.00008 -0.01625 D27 3.11859 0.00000 0.00003 0.00010 0.00013 3.11872 D28 3.14025 -0.00001 -0.00013 -0.00016 -0.00029 3.13997 D29 -0.00817 0.00000 -0.00002 -0.00006 -0.00008 -0.00825 D30 -0.01407 0.00001 0.00015 0.00007 0.00023 -0.01384 D31 3.12334 0.00000 0.00005 -0.00018 -0.00014 3.12321 D32 3.13417 0.00000 0.00004 -0.00002 0.00002 3.13420 D33 -0.01160 -0.00001 -0.00006 -0.00028 -0.00034 -0.01194 D34 0.12021 -0.00001 0.00016 -0.00077 -0.00061 0.11960 D35 -3.01725 0.00000 0.00026 -0.00051 -0.00025 -3.01750 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002327 0.001800 NO RMS Displacement 0.000633 0.001200 YES Predicted change in Energy=-8.800381D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001958 0.317363 0.234452 2 8 0 0.101071 -0.598133 1.344074 3 6 0 1.120116 -0.334568 2.229790 4 6 0 2.439441 -0.729149 2.044882 5 6 0 3.414594 -0.450883 3.012159 6 6 0 3.018459 0.215003 4.180199 7 6 0 1.707609 0.581982 4.401867 8 6 0 0.753130 0.299425 3.427938 9 8 0 -0.539326 0.632658 3.637678 10 1 0 -1.056312 0.256347 2.907531 11 1 0 1.400751 1.077454 5.313747 12 1 0 3.786353 0.420658 4.915475 13 6 0 4.839397 -0.824781 2.870714 14 8 0 5.682395 -0.579616 3.706666 15 1 0 5.110621 -1.350647 1.940631 16 35 0 2.861681 -1.696650 0.441578 17 1 0 -0.869072 -0.004991 -0.338358 18 1 0 -0.149069 1.340096 0.591318 19 1 0 0.889790 0.268111 -0.390476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442224 0.000000 3 C 2.380218 1.375650 0.000000 4 C 3.214541 2.444641 1.389425 0.000000 5 C 4.469752 3.712631 2.426986 1.401421 0.000000 6 C 4.970143 4.149211 2.776659 2.405466 1.401658 7 C 4.512204 3.650169 2.429636 2.794641 2.431439 8 C 3.281590 2.360780 1.404345 2.411317 2.796288 9 O 3.459786 2.680592 2.381475 3.642056 4.147146 10 H 2.874149 2.124633 2.354857 3.733048 4.527706 11 H 5.323962 4.500563 3.403433 3.876619 3.418872 12 H 6.022785 5.232031 3.859027 3.372912 2.126123 13 C 5.629662 4.983346 3.805804 2.539869 1.479821 14 O 6.721065 6.060806 4.801625 3.647005 2.375255 15 H 5.641966 5.100761 4.127973 2.744510 2.198694 16 Br 3.507076 3.105191 2.843593 1.919617 2.909560 17 H 1.088076 2.030658 3.265099 4.141315 5.456608 18 H 1.093150 2.094265 2.664567 3.618702 4.665594 19 H 1.090035 2.093113 2.698530 3.053999 4.297617 6 7 8 9 10 6 C 0.000000 7 C 1.379181 0.000000 8 C 2.388460 1.392625 0.000000 9 O 3.623065 2.373872 1.351103 0.000000 10 H 4.269093 3.158850 1.883284 0.970567 0.000000 11 H 2.155396 1.082211 2.140331 2.602105 3.535711 12 H 1.082860 2.147323 3.380519 4.515441 5.245021 13 C 2.472189 3.759190 4.274566 5.625213 5.994128 14 O 2.819966 4.198993 5.014784 6.339100 6.837224 15 H 3.441521 4.623119 4.891069 6.223775 6.445804 16 Br 4.201939 4.712530 4.165171 5.216089 5.024519 17 H 5.964784 5.427112 4.112079 4.040321 3.261771 18 H 4.917229 4.306073 3.153311 3.151678 2.713382 19 H 5.042333 4.871744 3.820987 4.289673 3.829399 11 12 13 14 15 11 H 0.000000 12 H 2.506212 0.000000 13 C 4.627223 2.615543 0.000000 14 O 4.864265 2.461045 1.212257 0.000000 15 H 5.571062 3.706873 1.102340 2.010048 0.000000 16 Br 5.793790 5.035252 3.251495 4.457016 2.724814 17 H 6.186281 7.032561 6.599759 7.721019 6.539213 18 H 4.977174 5.918720 5.896366 6.884524 6.060123 19 H 5.783968 6.047021 5.237286 6.361940 5.086242 16 17 18 19 16 Br 0.000000 17 H 4.169955 0.000000 18 H 4.278887 1.786606 0.000000 19 H 2.905332 1.780701 1.786701 0.000000 Stoichiometry C8H7BrO3 Framework group C1[X(C8H7BrO3)] Deg. of freedom 51 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 2.436759 -1.541122 0.915308 2 8 0 2.058220 -0.860767 -0.298709 3 6 0 1.139777 0.151377 -0.142387 4 6 0 -0.233690 -0.043323 -0.063758 5 6 0 -1.107367 1.045224 0.061685 6 6 0 -0.560016 2.335429 0.082236 7 6 0 0.796831 2.554193 -0.032858 8 6 0 1.649589 1.459866 -0.153928 9 8 0 2.979450 1.656537 -0.289096 10 1 0 3.381725 0.792283 -0.471413 11 1 0 1.214929 3.552367 -0.037618 12 1 0 -1.251339 3.163189 0.179555 13 6 0 -2.576892 0.908445 0.169645 14 8 0 -3.330855 1.851011 0.282236 15 1 0 -2.969111 -0.121470 0.145288 16 35 0 -0.883666 -1.846334 -0.171526 17 1 0 3.187170 -2.273558 0.624908 18 1 0 2.861283 -0.836604 1.635316 19 1 0 1.579165 -2.049296 1.356293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7778682 0.6772146 0.3740566 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 418 symmetry adapted cartesian basis functions of A symmetry. There are 392 symmetry adapted basis functions of A symmetry. 392 basis functions, 618 primitive gaussians, 418 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 986.9884249506 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 392 RedAO= T EigKep= 2.06D-06 NBF= 392 NBsUse= 391 1.00D-06 EigRej= 8.53D-07 NBFU= 391 Initial guess from the checkpoint file: "/scratch/webmo-13362/153782/Gau-20587.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000012 0.000079 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3109.01871881 A.U. after 9 cycles NFock= 9 Conv=0.36D-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 -0.000004646 0.000018579 -0.000014192 2 8 -0.000031135 -0.000016101 -0.000002545 3 6 0.000031607 0.000011659 0.000049770 4 6 0.000012842 0.000004092 -0.000005738 5 6 0.000002308 -0.000021800 -0.000021278 6 6 -0.000020591 0.000016448 0.000014642 7 6 0.000043373 0.000003314 0.000011685 8 6 -0.000050015 -0.000007510 -0.000031679 9 8 0.000029302 -0.000007562 0.000006621 10 1 -0.000000354 0.000004715 0.000002451 11 1 0.000005399 0.000003841 -0.000000666 12 1 0.000005671 -0.000001305 -0.000003688 13 6 -0.000005187 0.000014084 -0.000013120 14 8 0.000002762 -0.000007986 -0.000000884 15 1 -0.000001899 -0.000004235 -0.000005072 16 35 -0.000004776 -0.000001677 0.000001738 17 1 -0.000006007 -0.000000593 0.000004525 18 1 -0.000002411 -0.000002832 0.000002219 19 1 -0.000006244 -0.000005132 0.000005214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050015 RMS 0.000016144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000037359 RMS 0.000007718 Search for a local minimum. Step number 15 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= 2.07D-08 DEPred=-8.80D-08 R=-2.35D-01 Trust test=-2.35D-01 RLast= 3.39D-03 DXMaxT set to 3.57D-01 ITU= -1 1 1 1 1 0 1 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00297 0.00894 0.01038 0.01575 0.02007 Eigenvalues --- 0.02098 0.02107 0.02174 0.02240 0.02291 Eigenvalues --- 0.02344 0.02550 0.03514 0.07727 0.10168 Eigenvalues --- 0.10606 0.15725 0.15921 0.15999 0.16016 Eigenvalues --- 0.16037 0.16590 0.16787 0.17270 0.21840 Eigenvalues --- 0.22156 0.22501 0.23923 0.24646 0.24853 Eigenvalues --- 0.25100 0.25768 0.31839 0.33469 0.33607 Eigenvalues --- 0.34250 0.34866 0.35271 0.35695 0.35735 Eigenvalues --- 0.38852 0.39929 0.41494 0.45490 0.45866 Eigenvalues --- 0.47117 0.49573 0.50806 0.53486 0.55148 Eigenvalues --- 0.98581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.21231 -0.19171 -0.01697 -0.00945 0.00582 Iteration 1 RMS(Cart)= 0.00024433 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72541 0.00002 0.00002 0.00004 0.00006 2.72547 R2 2.05617 0.00000 0.00000 0.00000 0.00001 2.05617 R3 2.06575 0.00000 0.00000 0.00000 -0.00001 2.06575 R4 2.05987 0.00000 -0.00001 0.00000 -0.00001 2.05986 R5 2.59960 0.00004 0.00005 0.00006 0.00011 2.59971 R6 2.62563 0.00001 0.00002 0.00001 0.00003 2.62566 R7 2.65383 -0.00002 -0.00003 -0.00004 -0.00007 2.65376 R8 2.64830 -0.00001 -0.00002 -0.00002 -0.00004 2.64826 R9 3.62755 0.00000 -0.00001 -0.00001 -0.00002 3.62753 R10 2.64875 0.00002 0.00002 0.00004 0.00005 2.64880 R11 2.79646 -0.00001 -0.00001 -0.00002 -0.00003 2.79643 R12 2.60627 -0.00002 -0.00002 -0.00004 -0.00006 2.60622 R13 2.04631 0.00000 0.00000 0.00000 0.00000 2.04631 R14 2.63168 0.00003 0.00003 0.00005 0.00008 2.63176 R15 2.04508 0.00000 0.00000 0.00000 0.00000 2.04508 R16 2.55321 -0.00003 -0.00003 -0.00005 -0.00008 2.55314 R17 1.83411 0.00000 0.00000 0.00001 0.00001 1.83411 R18 2.29083 0.00000 0.00000 0.00000 0.00001 2.29084 R19 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A1 1.84825 0.00000 0.00000 -0.00001 0.00000 1.84825 A2 1.93086 0.00000 -0.00003 0.00002 -0.00001 1.93085 A3 1.93261 -0.00001 0.00000 -0.00004 -0.00004 1.93257 A4 1.91962 0.00000 0.00000 0.00001 0.00001 1.91963 A5 1.91426 0.00000 0.00001 0.00000 0.00001 1.91428 A6 1.91721 0.00000 0.00002 0.00001 0.00003 1.91725 A7 2.01160 0.00000 -0.00001 0.00001 0.00000 2.01160 A8 2.16918 0.00000 0.00001 0.00003 0.00004 2.16921 A9 2.02888 -0.00001 -0.00002 -0.00006 -0.00008 2.02880 A10 2.08276 0.00001 0.00001 0.00004 0.00005 2.08280 A11 2.10887 0.00000 0.00000 -0.00002 -0.00002 2.10885 A12 2.05234 0.00000 0.00000 0.00002 0.00001 2.05235 A13 2.12175 0.00000 0.00001 -0.00001 0.00000 2.12175 A14 2.06332 0.00000 -0.00001 0.00000 -0.00001 2.06331 A15 2.15774 0.00000 0.00000 0.00001 0.00001 2.15775 A16 2.06212 0.00000 0.00001 -0.00001 0.00000 2.06212 A17 2.12817 0.00000 0.00001 0.00000 0.00001 2.12818 A18 2.04390 0.00000 0.00000 -0.00001 -0.00001 2.04389 A19 2.11103 0.00000 -0.00001 0.00001 0.00000 2.11103 A20 2.07720 0.00000 0.00000 0.00000 0.00001 2.07721 A21 2.12557 0.00000 -0.00001 0.00001 0.00000 2.12557 A22 2.08040 0.00000 0.00001 -0.00001 -0.00001 2.08039 A23 2.10500 -0.00001 -0.00002 -0.00002 -0.00004 2.10496 A24 2.08721 0.00001 0.00003 0.00002 0.00005 2.08726 A25 2.09096 0.00000 -0.00001 0.00000 -0.00001 2.09096 A26 1.87248 0.00000 -0.00001 0.00002 0.00001 1.87249 A27 2.15619 0.00000 0.00001 -0.00001 0.00000 2.15620 A28 2.02425 0.00000 0.00000 0.00000 0.00000 2.02425 A29 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 D1 -3.10341 0.00000 0.00011 -0.00011 0.00000 -3.10341 D2 -1.02402 0.00000 0.00010 -0.00009 0.00001 -1.02401 D3 1.10584 0.00000 0.00010 -0.00009 0.00002 1.10586 D4 -1.44382 0.00001 -0.00007 0.00051 0.00044 -1.44338 D5 1.77248 0.00000 -0.00009 0.00049 0.00040 1.77288 D6 -3.11296 0.00000 -0.00006 0.00014 0.00007 -3.11289 D7 0.00607 0.00000 0.00003 -0.00012 -0.00009 0.00598 D8 -0.04823 0.00000 -0.00005 0.00016 0.00010 -0.04812 D9 3.07080 0.00000 0.00004 -0.00010 -0.00006 3.07074 D10 3.11654 0.00000 0.00002 -0.00001 0.00001 3.11655 D11 -0.02052 0.00000 0.00009 -0.00008 0.00000 -0.02052 D12 0.04574 0.00000 0.00001 -0.00003 -0.00002 0.04572 D13 -3.09132 0.00000 0.00007 -0.00011 -0.00003 -3.09135 D14 0.01899 0.00000 0.00007 -0.00017 -0.00010 0.01890 D15 -3.12593 0.00000 0.00012 -0.00012 0.00000 -3.12592 D16 -3.09913 0.00000 -0.00003 0.00010 0.00007 -3.09906 D17 0.03914 0.00000 0.00002 0.00015 0.00017 0.03931 D18 0.01383 0.00000 -0.00005 0.00005 0.00000 0.01383 D19 3.14133 0.00000 -0.00001 0.00004 0.00003 3.14136 D20 -3.12462 0.00000 -0.00009 0.00000 -0.00009 -3.12471 D21 0.00288 0.00000 -0.00006 -0.00001 -0.00007 0.00281 D22 3.13748 0.00001 0.00010 0.00030 0.00040 3.13788 D23 -0.00116 0.00000 0.00011 0.00023 0.00034 -0.00082 D24 -0.00744 0.00001 0.00015 0.00035 0.00050 -0.00693 D25 3.13711 0.00000 0.00016 0.00028 0.00044 3.13755 D26 -0.01625 0.00000 0.00001 0.00007 0.00008 -0.01617 D27 3.11872 0.00000 0.00002 0.00005 0.00007 3.11879 D28 3.13997 0.00000 -0.00003 0.00008 0.00005 3.14002 D29 -0.00825 0.00000 -0.00002 0.00006 0.00004 -0.00820 D30 -0.01384 0.00000 0.00001 -0.00008 -0.00007 -0.01391 D31 3.12321 0.00000 -0.00005 -0.00001 -0.00006 3.12315 D32 3.13420 0.00000 0.00000 -0.00006 -0.00006 3.13414 D33 -0.01194 0.00000 -0.00006 0.00001 -0.00005 -0.01199 D34 0.11960 0.00000 -0.00017 -0.00019 -0.00037 0.11923 D35 -3.01750 0.00000 -0.00011 -0.00027 -0.00038 -3.01787 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001030 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-1.382993D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4422 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0881 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,19) 1.09 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3756 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3894 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4043 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4014 -DE/DX = 0.0 ! ! R9 R(4,16) 1.9196 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4017 -DE/DX = 0.0 ! ! R11 R(5,13) 1.4798 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3792 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0829 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3926 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0822 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3511 -DE/DX = 0.0 ! ! R17 R(9,10) 0.9706 -DE/DX = 0.0 ! ! R18 R(13,14) 1.2123 -DE/DX = 0.0 ! ! R19 R(13,15) 1.1023 -DE/DX = 0.0 ! ! A1 A(2,1,17) 105.8968 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.6302 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.7304 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.986 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.6793 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.8482 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.2563 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.2846 -DE/DX = 0.0 ! ! A9 A(2,3,8) 116.2464 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.3331 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.8293 -DE/DX = 0.0 ! ! A12 A(3,4,16) 117.5905 -DE/DX = 0.0 ! ! A13 A(5,4,16) 121.5672 -DE/DX = 0.0 ! ! A14 A(4,5,6) 118.2193 -DE/DX = 0.0 ! ! A15 A(4,5,13) 123.6295 -DE/DX = 0.0 ! ! A16 A(6,5,13) 118.151 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.9353 -DE/DX = 0.0 ! ! A18 A(5,6,12) 117.1067 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.9529 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.0148 -DE/DX = 0.0 ! ! A21 A(6,7,11) 121.7861 -DE/DX = 0.0 ! ! A22 A(8,7,11) 119.1981 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.6076 -DE/DX = 0.0 ! ! A24 A(3,8,9) 119.5885 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.8034 -DE/DX = 0.0 ! ! A26 A(8,9,10) 107.2855 -DE/DX = 0.0 ! ! A27 A(5,13,14) 123.5409 -DE/DX = 0.0 ! ! A28 A(5,13,15) 115.9812 -DE/DX = 0.0 ! ! A29 A(14,13,15) 120.4778 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -177.8124 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -58.672 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 63.3601 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -82.7247 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 101.5554 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -178.3595 -DE/DX = 0.0 ! ! D7 D(2,3,4,16) 0.3478 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -2.7632 -DE/DX = 0.0 ! ! D9 D(8,3,4,16) 175.9441 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 178.5644 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) -1.1758 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 2.6207 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -177.1195 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 1.0882 -DE/DX = 0.0 ! ! D15 D(3,4,5,13) -179.1024 -DE/DX = 0.0 ! ! D16 D(16,4,5,6) -177.567 -DE/DX = 0.0 ! ! D17 D(16,4,5,13) 2.2423 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.7923 -DE/DX = 0.0 ! ! D19 D(4,5,6,12) 179.985 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) -179.0277 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) 0.1651 -DE/DX = 0.0 ! ! D22 D(4,5,13,14) 179.7645 -DE/DX = 0.0 ! ! D23 D(4,5,13,15) -0.0664 -DE/DX = 0.0 ! ! D24 D(6,5,13,14) -0.426 -DE/DX = 0.0 ! ! D25 D(6,5,13,15) 179.7431 -DE/DX = 0.0 ! ! D26 D(5,6,7,8) -0.9312 -DE/DX = 0.0 ! ! D27 D(5,6,7,11) 178.6896 -DE/DX = 0.0 ! ! D28 D(12,6,7,8) 179.9068 -DE/DX = 0.0 ! ! D29 D(12,6,7,11) -0.4725 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) -0.7931 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 178.9465 -DE/DX = 0.0 ! ! D32 D(11,7,8,3) 179.5762 -DE/DX = 0.0 ! ! D33 D(11,7,8,9) -0.6841 -DE/DX = 0.0 ! ! D34 D(3,8,9,10) 6.8526 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) -172.8897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001958 0.317363 0.234452 2 8 0 0.101071 -0.598133 1.344074 3 6 0 1.120116 -0.334568 2.229790 4 6 0 2.439441 -0.729149 2.044882 5 6 0 3.414594 -0.450883 3.012159 6 6 0 3.018459 0.215003 4.180199 7 6 0 1.707609 0.581982 4.401867 8 6 0 0.753130 0.299425 3.427938 9 8 0 -0.539326 0.632658 3.637678 10 1 0 -1.056312 0.256347 2.907531 11 1 0 1.400751 1.077454 5.313747 12 1 0 3.786353 0.420658 4.915475 13 6 0 4.839397 -0.824781 2.870714 14 8 0 5.682395 -0.579616 3.706666 15 1 0 5.110621 -1.350647 1.940631 16 35 0 2.861681 -1.696650 0.441578 17 1 0 -0.869072 -0.004991 -0.338358 18 1 0 -0.149069 1.340096 0.591318 19 1 0 0.889790 0.268111 -0.390476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442224 0.000000 3 C 2.380218 1.375650 0.000000 4 C 3.214541 2.444641 1.389425 0.000000 5 C 4.469752 3.712631 2.426986 1.401421 0.000000 6 C 4.970143 4.149211 2.776659 2.405466 1.401658 7 C 4.512204 3.650169 2.429636 2.794641 2.431439 8 C 3.281590 2.360780 1.404345 2.411317 2.796288 9 O 3.459786 2.680592 2.381475 3.642056 4.147146 10 H 2.874149 2.124633 2.354857 3.733048 4.527706 11 H 5.323962 4.500563 3.403433 3.876619 3.418872 12 H 6.022785 5.232031 3.859027 3.372912 2.126123 13 C 5.629662 4.983346 3.805804 2.539869 1.479821 14 O 6.721065 6.060806 4.801625 3.647005 2.375255 15 H 5.641966 5.100761 4.127973 2.744510 2.198694 16 Br 3.507076 3.105191 2.843593 1.919617 2.909560 17 H 1.088076 2.030658 3.265099 4.141315 5.456608 18 H 1.093150 2.094265 2.664567 3.618702 4.665594 19 H 1.090035 2.093113 2.698530 3.053999 4.297617 6 7 8 9 10 6 C 0.000000 7 C 1.379181 0.000000 8 C 2.388460 1.392625 0.000000 9 O 3.623065 2.373872 1.351103 0.000000 10 H 4.269093 3.158850 1.883284 0.970567 0.000000 11 H 2.155396 1.082211 2.140331 2.602105 3.535711 12 H 1.082860 2.147323 3.380519 4.515441 5.245021 13 C 2.472189 3.759190 4.274566 5.625213 5.994128 14 O 2.819966 4.198993 5.014784 6.339100 6.837224 15 H 3.441521 4.623119 4.891069 6.223775 6.445804 16 Br 4.201939 4.712530 4.165171 5.216089 5.024519 17 H 5.964784 5.427112 4.112079 4.040321 3.261771 18 H 4.917229 4.306073 3.153311 3.151678 2.713382 19 H 5.042333 4.871744 3.820987 4.289673 3.829399 11 12 13 14 15 11 H 0.000000 12 H 2.506212 0.000000 13 C 4.627223 2.615543 0.000000 14 O 4.864265 2.461045 1.212257 0.000000 15 H 5.571062 3.706873 1.102340 2.010048 0.000000 16 Br 5.793790 5.035252 3.251495 4.457016 2.724814 17 H 6.186281 7.032561 6.599759 7.721019 6.539213 18 H 4.977174 5.918720 5.896366 6.884524 6.060123 19 H 5.783968 6.047021 5.237286 6.361940 5.086242 16 17 18 19 16 Br 0.000000 17 H 4.169955 0.000000 18 H 4.278887 1.786606 0.000000 19 H 2.905332 1.780701 1.786701 0.000000 Stoichiometry C8H7BrO3 Framework group C1[X(C8H7BrO3)] Deg. of freedom 51 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 2.436759 -1.541122 0.915308 2 8 0 2.058220 -0.860767 -0.298709 3 6 0 1.139777 0.151377 -0.142387 4 6 0 -0.233690 -0.043323 -0.063758 5 6 0 -1.107367 1.045224 0.061685 6 6 0 -0.560016 2.335429 0.082236 7 6 0 0.796831 2.554193 -0.032858 8 6 0 1.649589 1.459866 -0.153928 9 8 0 2.979450 1.656537 -0.289096 10 1 0 3.381725 0.792283 -0.471413 11 1 0 1.214929 3.552367 -0.037618 12 1 0 -1.251339 3.163189 0.179555 13 6 0 -2.576892 0.908445 0.169645 14 8 0 -3.330855 1.851011 0.282236 15 1 0 -2.969111 -0.121470 0.145288 16 35 0 -0.883666 -1.846334 -0.171526 17 1 0 3.187170 -2.273558 0.624908 18 1 0 2.861283 -0.836604 1.635316 19 1 0 1.579165 -2.049296 1.356293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7778682 0.6772146 0.3740566 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.83876 -62.49291 -56.31287 -56.30889 -56.30867 Alpha occ. eigenvalues -- -19.18398 -19.17924 -19.12385 -10.26965 -10.26434 Alpha occ. eigenvalues -- -10.26084 -10.26023 -10.24369 -10.20513 -10.20262 Alpha occ. eigenvalues -- -10.19733 -8.71119 -6.54250 -6.52979 -6.52916 Alpha occ. eigenvalues -- -2.65284 -2.64921 -2.64878 -2.63863 -2.63860 Alpha occ. eigenvalues -- -1.10968 -1.07884 -1.05379 -0.89796 -0.82977 Alpha occ. eigenvalues -- -0.78794 -0.76362 -0.71814 -0.67511 -0.63446 Alpha occ. eigenvalues -- -0.59961 -0.58344 -0.53380 -0.52284 -0.50319 Alpha occ. eigenvalues -- -0.49791 -0.47005 -0.45036 -0.44736 -0.44122 Alpha occ. eigenvalues -- -0.42577 -0.41886 -0.41514 -0.39406 -0.37761 Alpha occ. eigenvalues -- -0.36866 -0.33070 -0.32095 -0.31469 -0.26919 Alpha occ. eigenvalues -- -0.26590 -0.25580 Alpha virt. eigenvalues -- -0.07867 -0.04215 -0.03518 -0.01130 0.00566 Alpha virt. eigenvalues -- 0.01212 0.01772 0.02214 0.03098 0.03751 Alpha virt. eigenvalues -- 0.04574 0.05044 0.05465 0.06443 0.06830 Alpha virt. eigenvalues -- 0.07237 0.08125 0.08502 0.08749 0.09670 Alpha virt. eigenvalues -- 0.09997 0.10611 0.12022 0.12485 0.12922 Alpha virt. eigenvalues -- 0.13499 0.14041 0.14454 0.14952 0.15426 Alpha virt. eigenvalues -- 0.15906 0.16345 0.16938 0.17229 0.17467 Alpha virt. eigenvalues -- 0.19034 0.19242 0.19563 0.20028 0.20832 Alpha virt. eigenvalues -- 0.20975 0.21347 0.22049 0.23033 0.23575 Alpha virt. eigenvalues -- 0.24094 0.24491 0.25392 0.25871 0.26115 Alpha virt. eigenvalues -- 0.26734 0.27721 0.28122 0.28914 0.29690 Alpha virt. eigenvalues -- 0.30882 0.31366 0.31644 0.32276 0.32785 Alpha virt. eigenvalues -- 0.33444 0.34240 0.34406 0.34738 0.36045 Alpha virt. eigenvalues -- 0.37052 0.38102 0.39833 0.40301 0.41129 Alpha virt. eigenvalues -- 0.42958 0.43335 0.43926 0.45139 0.47432 Alpha virt. eigenvalues -- 0.48023 0.49118 0.49905 0.50389 0.51743 Alpha virt. eigenvalues -- 0.52605 0.52905 0.54356 0.55298 0.56021 Alpha virt. eigenvalues -- 0.56886 0.57807 0.58487 0.58952 0.59993 Alpha virt. eigenvalues -- 0.61332 0.61546 0.61886 0.62577 0.62845 Alpha virt. eigenvalues -- 0.64572 0.66184 0.66662 0.67772 0.68540 Alpha virt. eigenvalues -- 0.69709 0.70725 0.71126 0.72790 0.73345 Alpha virt. eigenvalues -- 0.74496 0.75328 0.76797 0.77789 0.79490 Alpha virt. eigenvalues -- 0.79758 0.81804 0.82573 0.82941 0.84231 Alpha virt. eigenvalues -- 0.86565 0.87097 0.88787 0.89501 0.91062 Alpha virt. eigenvalues -- 0.93373 0.94196 0.99303 1.00671 1.00905 Alpha virt. eigenvalues -- 1.01723 1.02144 1.04058 1.05001 1.05997 Alpha virt. eigenvalues -- 1.07418 1.09299 1.10487 1.11827 1.12746 Alpha virt. eigenvalues -- 1.13167 1.14129 1.16430 1.17064 1.19158 Alpha virt. eigenvalues -- 1.19870 1.21116 1.21979 1.22927 1.24481 Alpha virt. eigenvalues -- 1.25616 1.28426 1.29397 1.30255 1.31603 Alpha virt. eigenvalues -- 1.33029 1.34210 1.35784 1.36034 1.40056 Alpha virt. eigenvalues -- 1.40382 1.42160 1.44185 1.48708 1.53174 Alpha virt. eigenvalues -- 1.54072 1.55657 1.56294 1.58050 1.59704 Alpha virt. eigenvalues -- 1.62577 1.65297 1.67141 1.68337 1.69149 Alpha virt. eigenvalues -- 1.71421 1.73879 1.74939 1.77118 1.77921 Alpha virt. eigenvalues -- 1.82037 1.83307 1.86293 1.88143 1.88670 Alpha virt. eigenvalues -- 1.90958 1.91795 1.92074 1.94505 1.95429 Alpha virt. eigenvalues -- 1.98423 2.00481 2.02781 2.04942 2.08030 Alpha virt. eigenvalues -- 2.12007 2.14202 2.16225 2.17244 2.20425 Alpha virt. eigenvalues -- 2.22228 2.22833 2.26277 2.29907 2.33348 Alpha virt. eigenvalues -- 2.33986 2.37413 2.38153 2.38701 2.42057 Alpha virt. eigenvalues -- 2.48879 2.50659 2.54402 2.57493 2.60523 Alpha virt. eigenvalues -- 2.62552 2.63822 2.66952 2.69451 2.70183 Alpha virt. eigenvalues -- 2.71167 2.73819 2.74195 2.75505 2.84572 Alpha virt. eigenvalues -- 2.85476 2.87113 2.89006 2.90050 2.93649 Alpha virt. eigenvalues -- 2.97764 3.03606 3.05106 3.07631 3.10062 Alpha virt. eigenvalues -- 3.11165 3.11958 3.14972 3.15835 3.19488 Alpha virt. eigenvalues -- 3.23273 3.27068 3.28749 3.30669 3.31515 Alpha virt. eigenvalues -- 3.33276 3.34654 3.36512 3.39852 3.40107 Alpha virt. eigenvalues -- 3.41451 3.41832 3.44080 3.44762 3.46138 Alpha virt. eigenvalues -- 3.48485 3.49555 3.54404 3.56395 3.57465 Alpha virt. eigenvalues -- 3.58678 3.59095 3.60622 3.61189 3.64901 Alpha virt. eigenvalues -- 3.67541 3.69546 3.70368 3.70832 3.73575 Alpha virt. eigenvalues -- 3.77513 3.80187 3.85904 3.86894 3.92975 Alpha virt. eigenvalues -- 3.96109 3.98265 4.01760 4.04009 4.09490 Alpha virt. eigenvalues -- 4.13579 4.16630 4.19751 4.21839 4.39116 Alpha virt. eigenvalues -- 4.45852 4.65927 4.69527 4.83189 5.00134 Alpha virt. eigenvalues -- 5.04214 5.17611 5.25065 5.27637 5.36575 Alpha virt. eigenvalues -- 5.58515 5.77593 5.98701 6.03339 6.20633 Alpha virt. eigenvalues -- 6.24968 6.27180 6.42958 6.43849 6.79027 Alpha virt. eigenvalues -- 6.82669 6.86294 6.92152 6.96847 6.98489 Alpha virt. eigenvalues -- 7.01038 7.01593 7.05545 7.16510 7.21674 Alpha virt. eigenvalues -- 7.24662 7.27197 7.30384 7.33892 7.49247 Alpha virt. eigenvalues -- 7.56900 7.71383 7.92374 23.62626 23.93177 Alpha virt. eigenvalues -- 23.95049 24.04902 24.06011 24.11374 24.16740 Alpha virt. eigenvalues -- 24.17285 48.12689 49.95732 49.99799 50.02116 Alpha virt. eigenvalues -- 289.77504 289.91905 290.137281020.97390 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.868754 0.190602 -0.142191 0.053187 0.069035 -0.005170 2 O 0.190602 8.561943 0.207024 0.118877 0.014785 -0.077959 3 C -0.142191 0.207024 8.893219 -0.068344 -1.840743 -0.515665 4 C 0.053187 0.118877 -0.068344 11.506210 -1.538876 -2.265574 5 C 0.069035 0.014785 -1.840743 -1.538876 9.518415 1.453567 6 C -0.005170 -0.077959 -0.515665 -2.265574 1.453567 7.972973 7 C -0.002581 0.047659 -1.038658 0.396905 -0.415344 -0.157733 8 C -0.065306 -0.429741 0.683030 -2.851311 -0.488147 0.056762 9 O 0.019052 -0.014885 -0.053988 0.035614 -0.018117 0.016405 10 H -0.012196 0.044376 -0.107123 -0.013455 0.005013 -0.008977 11 H 0.000023 -0.001046 -0.018186 -0.006604 0.018460 -0.037797 12 H 0.000054 0.000171 0.011673 0.038402 0.003594 0.355383 13 C -0.000345 -0.003070 -0.005073 0.720116 -1.086640 -0.664284 14 O -0.000033 -0.000082 0.000994 -0.050468 -0.092948 0.023580 15 H 0.000048 0.000223 0.009792 -0.010030 -0.073403 -0.017005 16 Br -0.034010 -0.013505 0.162617 -0.356267 0.167043 0.129535 17 H 0.405228 -0.049085 0.013949 0.000272 -0.003421 0.000116 18 H 0.415231 -0.060738 0.034984 -0.037203 0.000154 0.008715 19 H 0.413183 -0.035547 -0.030636 0.034110 -0.003956 -0.003294 7 8 9 10 11 12 1 C -0.002581 -0.065306 0.019052 -0.012196 0.000023 0.000054 2 O 0.047659 -0.429741 -0.014885 0.044376 -0.001046 0.000171 3 C -1.038658 0.683030 -0.053988 -0.107123 -0.018186 0.011673 4 C 0.396905 -2.851311 0.035614 -0.013455 -0.006604 0.038402 5 C -0.415344 -0.488147 -0.018117 0.005013 0.018460 0.003594 6 C -0.157733 0.056762 0.016405 -0.008977 -0.037797 0.355383 7 C 7.138000 -0.174176 -0.287194 0.081881 0.422893 -0.068612 8 C -0.174176 8.485817 0.363737 0.040141 -0.033505 0.007318 9 O -0.287194 0.363737 8.145133 0.244057 -0.000590 -0.000551 10 H 0.081881 0.040141 0.244057 0.419616 -0.000290 0.000028 11 H 0.422893 -0.033505 -0.000590 -0.000290 0.554743 -0.005056 12 H -0.068612 0.007318 -0.000551 0.000028 -0.005056 0.527266 13 C 0.091855 -0.008620 -0.000658 0.001569 0.001280 -0.005680 14 O 0.042886 0.017910 -0.000044 0.000001 0.000184 0.005382 15 H -0.005244 0.009720 -0.000034 0.000001 0.000033 0.000337 16 Br 0.035129 0.019550 -0.001803 0.001007 -0.000060 -0.000427 17 H 0.001117 0.000317 -0.001029 0.000317 -0.000001 0.000000 18 H -0.015573 0.021325 0.000363 -0.000931 0.000069 0.000000 19 H 0.006361 -0.010091 -0.000691 0.000468 -0.000010 0.000001 13 14 15 16 17 18 1 C -0.000345 -0.000033 0.000048 -0.034010 0.405228 0.415231 2 O -0.003070 -0.000082 0.000223 -0.013505 -0.049085 -0.060738 3 C -0.005073 0.000994 0.009792 0.162617 0.013949 0.034984 4 C 0.720116 -0.050468 -0.010030 -0.356267 0.000272 -0.037203 5 C -1.086640 -0.092948 -0.073403 0.167043 -0.003421 0.000154 6 C -0.664284 0.023580 -0.017005 0.129535 0.000116 0.008715 7 C 0.091855 0.042886 -0.005244 0.035129 0.001117 -0.015573 8 C -0.008620 0.017910 0.009720 0.019550 0.000317 0.021325 9 O -0.000658 -0.000044 -0.000034 -0.001803 -0.001029 0.000363 10 H 0.001569 0.000001 0.000001 0.001007 0.000317 -0.000931 11 H 0.001280 0.000184 0.000033 -0.000060 -0.000001 0.000069 12 H -0.005680 0.005382 0.000337 -0.000427 0.000000 0.000000 13 C 6.133677 0.349589 0.422184 -0.065827 -0.000449 -0.000022 14 O 0.349589 8.179604 -0.066265 0.003091 0.000000 0.000002 15 H 0.422184 -0.066265 0.613655 0.004801 0.000000 0.000000 16 Br -0.065827 0.003091 0.004801 35.001322 0.002204 -0.000222 17 H -0.000449 0.000000 0.000000 0.002204 0.548081 -0.028378 18 H -0.000022 0.000002 0.000000 -0.000222 -0.028378 0.566044 19 H 0.002005 0.000000 -0.000007 0.006079 -0.026512 -0.039102 19 1 C 0.413183 2 O -0.035547 3 C -0.030636 4 C 0.034110 5 C -0.003956 6 C -0.003294 7 C 0.006361 8 C -0.010091 9 O -0.000691 10 H 0.000468 11 H -0.000010 12 H 0.000001 13 C 0.002005 14 O 0.000000 15 H -0.000007 16 Br 0.006079 17 H -0.026512 18 H -0.039102 19 H 0.540885 Mulliken charges: 1 1 C -0.172565 2 O -0.500000 3 C -0.196674 4 C 0.294438 5 C 0.311528 6 C -0.263577 7 C -0.099572 8 C 0.355271 9 O -0.444778 10 H 0.304497 11 H 0.105460 12 H 0.130717 13 C 0.118393 14 O -0.413382 15 H 0.111193 16 Br -0.060259 17 H 0.137274 18 H 0.135281 19 H 0.146755 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.246745 2 O -0.500000 3 C -0.196674 4 C 0.294438 5 C 0.311528 6 C -0.132860 7 C 0.005888 8 C 0.355271 9 O -0.140281 13 C 0.229586 14 O -0.413382 16 Br -0.060259 Electronic spatial extent (au): = 2723.9232 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8568 Y= -1.9417 Z= 0.8717 Tot= 4.4051 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.6516 YY= -81.2448 ZZ= -82.7587 XY= 3.1641 XZ= 3.4742 YZ= -2.5778 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7666 YY= 2.6402 ZZ= 1.1263 XY= 3.1641 XZ= 3.4742 YZ= -2.5778 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 49.5426 YYY= -55.5080 ZZZ= -5.1036 XYY= 6.9880 XXY= -69.4962 XXZ= -2.9401 XZZ= -4.0659 YZZ= -21.7680 YYZ= 0.5859 XYZ= -1.9050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1845.3470 YYYY= -1304.7635 ZZZZ= -153.0211 XXXY= 101.4051 XXXZ= 18.4010 YYYX= 61.9949 YYYZ= 8.7181 ZZZX= 0.1031 ZZZY= 8.1320 XXYY= -598.6627 XXZZ= -311.6462 YYZZ= -270.5417 XXYZ= -16.2292 YYXZ= 15.0601 ZZXY= 10.3341 N-N= 9.869884249506D+02 E-N=-9.376990973490D+03 KE= 3.104186440797D+03 B after Tr= 0.110997 1.100302 0.107652 Rot= 0.995222 -0.094249 0.012231 -0.022364 Ang= -11.21 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 O,8,B8,3,A7,4,D6,0 H,9,B9,8,A8,3,D7,0 H,7,B10,6,A9,5,D8,0 H,6,B11,7,A10,8,D9,0 C,5,B12,6,A11,7,D10,0 O,13,B13,5,A12,6,D11,0 H,13,B14,5,A13,6,D12,0 Br,4,B15,5,A14,6,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.44222409 B2=1.37564959 B3=1.38942529 B4=1.40142132 B5=1.40165799 B6=1.3791805 B7=1.40434508 B8=1.35110269 B9=0.97056665 B10=1.08221093 B11=1.08285975 B12=1.47982073 B13=1.21225704 B14=1.10233975 B15=1.91961697 B16=1.08807613 B17=1.09315015 B18=1.09003508 A1=115.25627877 A2=124.2846037 A3=120.82925457 A4=118.21926664 A5=121.93531283 A6=119.33310498 A7=119.58847143 A8=107.28547013 A9=121.78606413 A10=120.95293997 A11=118.15095421 A12=123.54085783 A13=115.98115493 A14=121.56724905 A15=105.89678962 A16=110.63015005 A17=110.73037591 D1=-82.7247438 D2=-178.3594557 D3=1.08824759 D4=0.79228012 D5=-2.76317779 D6=-177.11953759 D7=6.85258488 D8=178.6895608 D9=179.90677452 D10=-179.0276728 D11=-0.42599547 D12=179.74306053 D13=-177.56701863 D14=-177.81243721 D15=-58.67198689 D16=63.36014966 1\1\GINC-COMPUTE-0-15\FOpt\RB3LYP\6-311+G(2d,p)\C8H7Br1O3\ZDANOVSKAIA\ 17-Sep-2017\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\2-†‹bromo-​4-​hydroxy-​3-​methoxy-benzaldehyde\\0,1\C,-0.01860505 91,0.0361300096,0.1507921568\O,0.0844236564,-0.8793667644,1.2604141955 \C,1.1034690373,-0.6158013612,2.1461294972\C,2.4227937201,-1.010382299 3,1.9612216537\C,3.3979472882,-0.7321160354,2.9284988232\C,3.001812238 2,-0.0662304952,4.0965393095\C,1.6909618368,0.3007486759,4.318206576\C ,0.7364831801,0.018191393,3.344277937\O,-0.5559730334,0.3514248597,3.5 540179692\H,-1.0729586765,-0.0248864886,2.8238705586\H,1.3841038743,0. 796220438,5.2300872825\H,3.76970626,0.139424554,4.8318147696\C,4.82274 99763,-1.1060146233,2.7870543212\O,5.6657484572,-0.8608498943,3.623005 8452\H,5.0939745746,-1.6318808137,1.8569710524\Br,2.8450342596,-1.9778 838782,0.357917896\H,-0.8857184364,-0.2862246008,-0.4220180788\H,-0.16 57163442,1.0588626597,0.5076582966\H,0.8731434028,-0.0131219936,-0.474 1361576\\Version=EM64L-G09RevD.01\State=1-A\HF=-3109.0187188\RMSD=3.60 8e-09\RMSF=1.614e-05\Dipole=-1.4360108,0.4402342,-0.864732\Quadrupole= -4.3503687,1.2193577,3.131011,-2.1069348,-1.4807246,-0.5808129\PG=C01 [X(C8H7Br1O3)]\\@ ...THE PHYSICISTS HAVE MADE THEIR UNIVERSE, AND IF YOU DO NOT LIKE IT, YOU MUST MAKE YOUR OWN. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 5 hours 45 minutes 55.8 seconds. File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Sun Sep 17 20:50:11 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-13362/153782/Gau-20587.chk" ------------------------------------------------------- 2-​bromo-​4-​hydroxy-​3-​methoxy-benzaldehyde ------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0019581731,0.317363405,0.2344522643 O,0,0.1010705424,-0.5981333689,1.3440743029 C,0,1.1201159233,-0.3345679658,2.2297896047 C,0,2.4394406061,-0.7291489039,2.0448817612 C,0,3.4145941742,-0.45088264,3.0121589307 C,0,3.0184591242,0.2150029002,4.180199417 C,0,1.7076087228,0.5819820713,4.4018666835 C,0,0.7531300661,0.2994247884,3.4279380445 O,0,-0.5393261473,0.6326582551,3.6376780766 H,0,-1.0563117905,0.2563469068,2.9075306661 H,0,1.4007507604,1.0774538334,5.31374739 H,0,3.786353146,0.4206579494,4.9154748771 C,0,4.8393968623,-0.8247812279,2.8707144287 O,0,5.6823953432,-0.5796164989,3.7066659527 H,0,5.1106214606,-1.3506474182,1.9406311599 Br,0,2.8616811456,-1.6966504828,0.4415780035 H,0,-0.8690715504,-0.0049912054,-0.3383579713 H,0,-0.1490694582,1.3400960551,0.5913184041 H,0,0.8897902888,0.2681114018,-0.3904760501 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4422 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0881 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0932 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.09 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3756 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3894 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4043 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4014 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.9196 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4017 calculate D2E/DX2 analytically ! ! R11 R(5,13) 1.4798 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3792 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.0829 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3926 calculate D2E/DX2 analytically ! ! R15 R(7,11) 1.0822 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3511 calculate D2E/DX2 analytically ! ! R17 R(9,10) 0.9706 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.2123 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.1023 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 105.8968 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 110.6302 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.7304 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 109.986 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 109.6793 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 109.8482 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.2563 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 124.2846 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 116.2464 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.3331 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.8293 calculate D2E/DX2 analytically ! ! A12 A(3,4,16) 117.5905 calculate D2E/DX2 analytically ! ! A13 A(5,4,16) 121.5672 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 118.2193 calculate D2E/DX2 analytically ! ! A15 A(4,5,13) 123.6295 calculate D2E/DX2 analytically ! ! A16 A(6,5,13) 118.151 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 121.9353 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 117.1067 calculate D2E/DX2 analytically ! ! A19 A(7,6,12) 120.9529 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 119.0148 calculate D2E/DX2 analytically ! ! A21 A(6,7,11) 121.7861 calculate D2E/DX2 analytically ! ! A22 A(8,7,11) 119.1981 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 120.6076 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 119.5885 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.8034 calculate D2E/DX2 analytically ! ! A26 A(8,9,10) 107.2855 calculate D2E/DX2 analytically ! ! A27 A(5,13,14) 123.5409 calculate D2E/DX2 analytically ! ! A28 A(5,13,15) 115.9812 calculate D2E/DX2 analytically ! ! A29 A(14,13,15) 120.4778 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) -177.8124 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,3) -58.672 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 63.3601 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -82.7247 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 101.5554 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -178.3595 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,16) 0.3478 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) -2.7632 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,16) 175.9441 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 178.5644 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) -1.1758 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 2.6207 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) -177.1195 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 1.0882 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,13) -179.1024 calculate D2E/DX2 analytically ! ! D16 D(16,4,5,6) -177.567 calculate D2E/DX2 analytically ! ! D17 D(16,4,5,13) 2.2423 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.7923 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,12) 179.985 calculate D2E/DX2 analytically ! ! D20 D(13,5,6,7) -179.0277 calculate D2E/DX2 analytically ! ! D21 D(13,5,6,12) 0.1651 calculate D2E/DX2 analytically ! ! D22 D(4,5,13,14) 179.7645 calculate D2E/DX2 analytically ! ! D23 D(4,5,13,15) -0.0664 calculate D2E/DX2 analytically ! ! D24 D(6,5,13,14) -0.426 calculate D2E/DX2 analytically ! ! D25 D(6,5,13,15) 179.7431 calculate D2E/DX2 analytically ! ! D26 D(5,6,7,8) -0.9312 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,11) 178.6896 calculate D2E/DX2 analytically ! ! D28 D(12,6,7,8) 179.9068 calculate D2E/DX2 analytically ! ! D29 D(12,6,7,11) -0.4725 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,3) -0.7931 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) 178.9465 calculate D2E/DX2 analytically ! ! D32 D(11,7,8,3) 179.5762 calculate D2E/DX2 analytically ! ! D33 D(11,7,8,9) -0.6841 calculate D2E/DX2 analytically ! ! D34 D(3,8,9,10) 6.8526 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,10) -172.8897 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 -0.001958 0.317363 0.234452 2 8 0 0.101071 -0.598133 1.344074 3 6 0 1.120116 -0.334568 2.229790 4 6 0 2.439441 -0.729149 2.044882 5 6 0 3.414594 -0.450883 3.012159 6 6 0 3.018459 0.215003 4.180199 7 6 0 1.707609 0.581982 4.401867 8 6 0 0.753130 0.299425 3.427938 9 8 0 -0.539326 0.632658 3.637678 10 1 0 -1.056312 0.256347 2.907531 11 1 0 1.400751 1.077454 5.313747 12 1 0 3.786353 0.420658 4.915475 13 6 0 4.839397 -0.824781 2.870714 14 8 0 5.682395 -0.579616 3.706666 15 1 0 5.110621 -1.350647 1.940631 16 35 0 2.861681 -1.696650 0.441578 17 1 0 -0.869072 -0.004991 -0.338358 18 1 0 -0.149069 1.340096 0.591318 19 1 0 0.889790 0.268111 -0.390476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442224 0.000000 3 C 2.380218 1.375650 0.000000 4 C 3.214541 2.444641 1.389425 0.000000 5 C 4.469752 3.712631 2.426986 1.401421 0.000000 6 C 4.970143 4.149211 2.776659 2.405466 1.401658 7 C 4.512204 3.650169 2.429636 2.794641 2.431439 8 C 3.281590 2.360780 1.404345 2.411317 2.796288 9 O 3.459786 2.680592 2.381475 3.642056 4.147146 10 H 2.874149 2.124633 2.354857 3.733048 4.527706 11 H 5.323962 4.500563 3.403433 3.876619 3.418872 12 H 6.022785 5.232031 3.859027 3.372912 2.126123 13 C 5.629662 4.983346 3.805804 2.539869 1.479821 14 O 6.721065 6.060806 4.801625 3.647005 2.375255 15 H 5.641966 5.100761 4.127973 2.744510 2.198694 16 Br 3.507076 3.105191 2.843593 1.919617 2.909560 17 H 1.088076 2.030658 3.265099 4.141315 5.456608 18 H 1.093150 2.094265 2.664567 3.618702 4.665594 19 H 1.090035 2.093113 2.698530 3.053999 4.297617 6 7 8 9 10 6 C 0.000000 7 C 1.379181 0.000000 8 C 2.388460 1.392625 0.000000 9 O 3.623065 2.373872 1.351103 0.000000 10 H 4.269093 3.158850 1.883284 0.970567 0.000000 11 H 2.155396 1.082211 2.140331 2.602105 3.535711 12 H 1.082860 2.147323 3.380519 4.515441 5.245021 13 C 2.472189 3.759190 4.274566 5.625213 5.994128 14 O 2.819966 4.198993 5.014784 6.339100 6.837224 15 H 3.441521 4.623119 4.891069 6.223775 6.445804 16 Br 4.201939 4.712530 4.165171 5.216089 5.024519 17 H 5.964784 5.427112 4.112079 4.040321 3.261771 18 H 4.917229 4.306073 3.153311 3.151678 2.713382 19 H 5.042333 4.871744 3.820987 4.289673 3.829399 11 12 13 14 15 11 H 0.000000 12 H 2.506212 0.000000 13 C 4.627223 2.615543 0.000000 14 O 4.864265 2.461045 1.212257 0.000000 15 H 5.571062 3.706873 1.102340 2.010048 0.000000 16 Br 5.793790 5.035252 3.251495 4.457016 2.724814 17 H 6.186281 7.032561 6.599759 7.721019 6.539213 18 H 4.977174 5.918720 5.896366 6.884524 6.060123 19 H 5.783968 6.047021 5.237286 6.361940 5.086242 16 17 18 19 16 Br 0.000000 17 H 4.169955 0.000000 18 H 4.278887 1.786606 0.000000 19 H 2.905332 1.780701 1.786701 0.000000 Stoichiometry C8H7BrO3 Framework group C1[X(C8H7BrO3)] Deg. of freedom 51 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 2.436759 -1.541122 0.915308 2 8 0 2.058220 -0.860767 -0.298709 3 6 0 1.139777 0.151377 -0.142387 4 6 0 -0.233690 -0.043323 -0.063758 5 6 0 -1.107367 1.045224 0.061685 6 6 0 -0.560016 2.335429 0.082236 7 6 0 0.796831 2.554193 -0.032858 8 6 0 1.649589 1.459866 -0.153928 9 8 0 2.979450 1.656537 -0.289096 10 1 0 3.381725 0.792283 -0.471413 11 1 0 1.214929 3.552367 -0.037618 12 1 0 -1.251339 3.163189 0.179555 13 6 0 -2.576892 0.908445 0.169645 14 8 0 -3.330855 1.851011 0.282236 15 1 0 -2.969111 -0.121470 0.145288 16 35 0 -0.883666 -1.846334 -0.171526 17 1 0 3.187170 -2.273558 0.624908 18 1 0 2.861283 -0.836604 1.635316 19 1 0 1.579165 -2.049296 1.356293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7778682 0.6772146 0.3740566 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 418 symmetry adapted cartesian basis functions of A symmetry. There are 392 symmetry adapted basis functions of A symmetry. 392 basis functions, 618 primitive gaussians, 418 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 986.9884249506 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 392 RedAO= T EigKep= 2.06D-06 NBF= 392 NBsUse= 391 1.00D-06 EigRej= 8.53D-07 NBFU= 391 Initial guess from the checkpoint file: "/scratch/webmo-13362/153782/Gau-20587.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) = -3109.01871881 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 391 NBasis= 392 NAE= 57 NBE= 57 NFC= 0 NFV= 0 NROrb= 391 NOA= 57 NOB= 57 NVA= 334 NVB= 334 **** Warning!!: The largest alpha MO coefficient is 0.12546104D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 58 vectors produced by pass 0 Test12= 3.17D-14 1.67D-09 XBig12= 2.40D+02 1.14D+01. AX will form 58 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.17D-14 1.67D-09 XBig12= 6.60D+01 1.13D+00. 57 vectors produced by pass 2 Test12= 3.17D-14 1.67D-09 XBig12= 1.05D+00 1.48D-01. 57 vectors produced by pass 3 Test12= 3.17D-14 1.67D-09 XBig12= 7.38D-03 1.08D-02. 57 vectors produced by pass 4 Test12= 3.17D-14 1.67D-09 XBig12= 2.45D-05 4.22D-04. 56 vectors produced by pass 5 Test12= 3.17D-14 1.67D-09 XBig12= 5.18D-08 1.81D-05. 29 vectors produced by pass 6 Test12= 3.17D-14 1.67D-09 XBig12= 9.21D-11 8.17D-07. 9 vectors produced by pass 7 Test12= 3.17D-14 1.67D-09 XBig12= 2.38D-12 3.32D-07. 7 vectors produced by pass 8 Test12= 3.17D-14 1.67D-09 XBig12= 3.44D-13 8.29D-08. 3 vectors produced by pass 9 Test12= 3.17D-14 1.67D-09 XBig12= 1.34D-15 5.65D-09. 3 vectors produced by pass 10 Test12= 3.17D-14 1.67D-09 XBig12= 6.51D-15 9.37D-09. 3 vectors produced by pass 11 Test12= 3.17D-14 1.67D-09 XBig12= 4.98D-15 7.00D-09. 3 vectors produced by pass 12 Test12= 3.17D-14 1.67D-09 XBig12= 1.64D-15 5.55D-09. 3 vectors produced by pass 13 Test12= 3.17D-14 1.67D-09 XBig12= 4.52D-15 7.54D-09. 3 vectors produced by pass 14 Test12= 3.17D-14 1.67D-09 XBig12= 7.27D-15 1.48D-08. 3 vectors produced by pass 15 Test12= 3.17D-14 1.67D-09 XBig12= 5.76D-15 7.91D-09. 3 vectors produced by pass 16 Test12= 3.17D-14 1.67D-09 XBig12= 1.06D-14 1.27D-08. 3 vectors produced by pass 17 Test12= 3.17D-14 1.67D-09 XBig12= 7.39D-15 1.05D-08. 3 vectors produced by pass 18 Test12= 3.17D-14 1.67D-09 XBig12= 1.73D-14 1.60D-08. 2 vectors produced by pass 19 Test12= 3.17D-14 1.67D-09 XBig12= 6.66D-15 9.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 419 with 60 vectors. Isotropic polarizability for W= 0.000000 130.52 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.83876 -62.49291 -56.31287 -56.30889 -56.30867 Alpha occ. eigenvalues -- -19.18398 -19.17924 -19.12385 -10.26965 -10.26434 Alpha occ. eigenvalues -- -10.26084 -10.26023 -10.24369 -10.20513 -10.20262 Alpha occ. eigenvalues -- -10.19733 -8.71119 -6.54250 -6.52979 -6.52916 Alpha occ. eigenvalues -- -2.65284 -2.64921 -2.64878 -2.63863 -2.63860 Alpha occ. eigenvalues -- -1.10968 -1.07884 -1.05379 -0.89796 -0.82977 Alpha occ. eigenvalues -- -0.78794 -0.76362 -0.71814 -0.67511 -0.63446 Alpha occ. eigenvalues -- -0.59961 -0.58344 -0.53380 -0.52284 -0.50319 Alpha occ. eigenvalues -- -0.49791 -0.47005 -0.45036 -0.44736 -0.44122 Alpha occ. eigenvalues -- -0.42577 -0.41886 -0.41514 -0.39406 -0.37761 Alpha occ. eigenvalues -- -0.36866 -0.33070 -0.32095 -0.31469 -0.26919 Alpha occ. eigenvalues -- -0.26590 -0.25580 Alpha virt. eigenvalues -- -0.07867 -0.04215 -0.03518 -0.01130 0.00566 Alpha virt. eigenvalues -- 0.01212 0.01772 0.02214 0.03098 0.03751 Alpha virt. eigenvalues -- 0.04574 0.05044 0.05465 0.06443 0.06830 Alpha virt. eigenvalues -- 0.07237 0.08125 0.08502 0.08749 0.09670 Alpha virt. eigenvalues -- 0.09997 0.10611 0.12022 0.12485 0.12922 Alpha virt. eigenvalues -- 0.13499 0.14041 0.14454 0.14952 0.15426 Alpha virt. eigenvalues -- 0.15906 0.16345 0.16938 0.17229 0.17467 Alpha virt. eigenvalues -- 0.19034 0.19242 0.19563 0.20028 0.20832 Alpha virt. eigenvalues -- 0.20975 0.21347 0.22049 0.23033 0.23575 Alpha virt. eigenvalues -- 0.24094 0.24491 0.25392 0.25871 0.26115 Alpha virt. eigenvalues -- 0.26734 0.27721 0.28122 0.28914 0.29690 Alpha virt. eigenvalues -- 0.30882 0.31366 0.31644 0.32276 0.32785 Alpha virt. eigenvalues -- 0.33444 0.34240 0.34406 0.34738 0.36045 Alpha virt. eigenvalues -- 0.37052 0.38102 0.39833 0.40301 0.41129 Alpha virt. eigenvalues -- 0.42958 0.43335 0.43926 0.45139 0.47432 Alpha virt. eigenvalues -- 0.48023 0.49118 0.49905 0.50389 0.51743 Alpha virt. eigenvalues -- 0.52605 0.52905 0.54356 0.55298 0.56021 Alpha virt. eigenvalues -- 0.56886 0.57807 0.58487 0.58952 0.59993 Alpha virt. eigenvalues -- 0.61332 0.61546 0.61886 0.62577 0.62845 Alpha virt. eigenvalues -- 0.64572 0.66184 0.66662 0.67772 0.68540 Alpha virt. eigenvalues -- 0.69709 0.70725 0.71126 0.72790 0.73345 Alpha virt. eigenvalues -- 0.74496 0.75328 0.76797 0.77789 0.79490 Alpha virt. eigenvalues -- 0.79758 0.81804 0.82573 0.82941 0.84231 Alpha virt. eigenvalues -- 0.86565 0.87097 0.88787 0.89501 0.91062 Alpha virt. eigenvalues -- 0.93373 0.94196 0.99303 1.00671 1.00905 Alpha virt. eigenvalues -- 1.01723 1.02144 1.04058 1.05001 1.05997 Alpha virt. eigenvalues -- 1.07418 1.09299 1.10487 1.11827 1.12746 Alpha virt. eigenvalues -- 1.13167 1.14129 1.16430 1.17064 1.19158 Alpha virt. eigenvalues -- 1.19870 1.21116 1.21979 1.22927 1.24481 Alpha virt. eigenvalues -- 1.25616 1.28426 1.29397 1.30255 1.31603 Alpha virt. eigenvalues -- 1.33029 1.34210 1.35784 1.36034 1.40056 Alpha virt. eigenvalues -- 1.40382 1.42160 1.44185 1.48708 1.53174 Alpha virt. eigenvalues -- 1.54072 1.55657 1.56294 1.58050 1.59704 Alpha virt. eigenvalues -- 1.62577 1.65297 1.67141 1.68337 1.69149 Alpha virt. eigenvalues -- 1.71421 1.73879 1.74939 1.77118 1.77921 Alpha virt. eigenvalues -- 1.82037 1.83307 1.86293 1.88143 1.88670 Alpha virt. eigenvalues -- 1.90958 1.91795 1.92074 1.94505 1.95429 Alpha virt. eigenvalues -- 1.98423 2.00481 2.02781 2.04942 2.08030 Alpha virt. eigenvalues -- 2.12007 2.14202 2.16225 2.17244 2.20425 Alpha virt. eigenvalues -- 2.22228 2.22833 2.26277 2.29907 2.33348 Alpha virt. eigenvalues -- 2.33986 2.37413 2.38153 2.38701 2.42057 Alpha virt. eigenvalues -- 2.48879 2.50659 2.54402 2.57493 2.60523 Alpha virt. eigenvalues -- 2.62552 2.63822 2.66952 2.69451 2.70183 Alpha virt. eigenvalues -- 2.71167 2.73819 2.74195 2.75505 2.84572 Alpha virt. eigenvalues -- 2.85476 2.87113 2.89006 2.90050 2.93649 Alpha virt. eigenvalues -- 2.97764 3.03606 3.05106 3.07631 3.10062 Alpha virt. eigenvalues -- 3.11165 3.11958 3.14972 3.15835 3.19488 Alpha virt. eigenvalues -- 3.23273 3.27068 3.28749 3.30669 3.31515 Alpha virt. eigenvalues -- 3.33276 3.34654 3.36512 3.39852 3.40107 Alpha virt. eigenvalues -- 3.41451 3.41832 3.44080 3.44762 3.46138 Alpha virt. eigenvalues -- 3.48485 3.49555 3.54404 3.56395 3.57465 Alpha virt. eigenvalues -- 3.58678 3.59095 3.60622 3.61189 3.64901 Alpha virt. eigenvalues -- 3.67541 3.69546 3.70368 3.70832 3.73575 Alpha virt. eigenvalues -- 3.77513 3.80187 3.85904 3.86894 3.92975 Alpha virt. eigenvalues -- 3.96109 3.98265 4.01760 4.04009 4.09490 Alpha virt. eigenvalues -- 4.13579 4.16630 4.19751 4.21839 4.39116 Alpha virt. eigenvalues -- 4.45852 4.65927 4.69527 4.83189 5.00134 Alpha virt. eigenvalues -- 5.04214 5.17611 5.25065 5.27637 5.36575 Alpha virt. eigenvalues -- 5.58515 5.77593 5.98701 6.03339 6.20633 Alpha virt. eigenvalues -- 6.24968 6.27180 6.42958 6.43849 6.79027 Alpha virt. eigenvalues -- 6.82669 6.86294 6.92152 6.96847 6.98489 Alpha virt. eigenvalues -- 7.01038 7.01593 7.05545 7.16510 7.21674 Alpha virt. eigenvalues -- 7.24662 7.27197 7.30384 7.33892 7.49247 Alpha virt. eigenvalues -- 7.56900 7.71383 7.92374 23.62626 23.93177 Alpha virt. eigenvalues -- 23.95049 24.04902 24.06011 24.11374 24.16740 Alpha virt. eigenvalues -- 24.17285 48.12689 49.95732 49.99799 50.02116 Alpha virt. eigenvalues -- 289.77504 289.91905 290.137281020.97390 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.868754 0.190602 -0.142191 0.053187 0.069035 -0.005170 2 O 0.190602 8.561943 0.207024 0.118877 0.014785 -0.077959 3 C -0.142191 0.207024 8.893218 -0.068344 -1.840743 -0.515665 4 C 0.053187 0.118877 -0.068344 11.506210 -1.538876 -2.265575 5 C 0.069035 0.014785 -1.840743 -1.538876 9.518415 1.453567 6 C -0.005170 -0.077959 -0.515665 -2.265575 1.453567 7.972973 7 C -0.002581 0.047659 -1.038658 0.396905 -0.415344 -0.157733 8 C -0.065306 -0.429741 0.683030 -2.851311 -0.488147 0.056762 9 O 0.019052 -0.014885 -0.053988 0.035614 -0.018117 0.016405 10 H -0.012196 0.044376 -0.107123 -0.013455 0.005013 -0.008977 11 H 0.000023 -0.001046 -0.018186 -0.006604 0.018460 -0.037797 12 H 0.000054 0.000171 0.011673 0.038402 0.003594 0.355383 13 C -0.000345 -0.003070 -0.005073 0.720116 -1.086640 -0.664284 14 O -0.000033 -0.000082 0.000994 -0.050468 -0.092948 0.023580 15 H 0.000048 0.000223 0.009792 -0.010030 -0.073403 -0.017005 16 Br -0.034010 -0.013505 0.162617 -0.356267 0.167043 0.129535 17 H 0.405228 -0.049085 0.013949 0.000272 -0.003421 0.000116 18 H 0.415231 -0.060738 0.034984 -0.037203 0.000154 0.008715 19 H 0.413183 -0.035547 -0.030636 0.034110 -0.003956 -0.003294 7 8 9 10 11 12 1 C -0.002581 -0.065306 0.019052 -0.012196 0.000023 0.000054 2 O 0.047659 -0.429741 -0.014885 0.044376 -0.001046 0.000171 3 C -1.038658 0.683030 -0.053988 -0.107123 -0.018186 0.011673 4 C 0.396905 -2.851311 0.035614 -0.013455 -0.006604 0.038402 5 C -0.415344 -0.488147 -0.018117 0.005013 0.018460 0.003594 6 C -0.157733 0.056762 0.016405 -0.008977 -0.037797 0.355383 7 C 7.137999 -0.174176 -0.287194 0.081881 0.422893 -0.068612 8 C -0.174176 8.485817 0.363737 0.040141 -0.033505 0.007318 9 O -0.287194 0.363737 8.145133 0.244057 -0.000590 -0.000551 10 H 0.081881 0.040141 0.244057 0.419616 -0.000290 0.000028 11 H 0.422893 -0.033505 -0.000590 -0.000290 0.554743 -0.005056 12 H -0.068612 0.007318 -0.000551 0.000028 -0.005056 0.527266 13 C 0.091855 -0.008620 -0.000658 0.001569 0.001280 -0.005680 14 O 0.042886 0.017910 -0.000044 0.000001 0.000184 0.005382 15 H -0.005244 0.009720 -0.000034 0.000001 0.000033 0.000337 16 Br 0.035129 0.019550 -0.001803 0.001007 -0.000060 -0.000427 17 H 0.001117 0.000317 -0.001029 0.000317 -0.000001 0.000000 18 H -0.015573 0.021325 0.000363 -0.000931 0.000069 0.000000 19 H 0.006361 -0.010091 -0.000691 0.000468 -0.000010 0.000001 13 14 15 16 17 18 1 C -0.000345 -0.000033 0.000048 -0.034010 0.405228 0.415231 2 O -0.003070 -0.000082 0.000223 -0.013505 -0.049085 -0.060738 3 C -0.005073 0.000994 0.009792 0.162617 0.013949 0.034984 4 C 0.720116 -0.050468 -0.010030 -0.356267 0.000272 -0.037203 5 C -1.086640 -0.092948 -0.073403 0.167043 -0.003421 0.000154 6 C -0.664284 0.023580 -0.017005 0.129535 0.000116 0.008715 7 C 0.091855 0.042886 -0.005244 0.035129 0.001117 -0.015573 8 C -0.008620 0.017910 0.009720 0.019550 0.000317 0.021325 9 O -0.000658 -0.000044 -0.000034 -0.001803 -0.001029 0.000363 10 H 0.001569 0.000001 0.000001 0.001007 0.000317 -0.000931 11 H 0.001280 0.000184 0.000033 -0.000060 -0.000001 0.000069 12 H -0.005680 0.005382 0.000337 -0.000427 0.000000 0.000000 13 C 6.133677 0.349589 0.422184 -0.065827 -0.000449 -0.000022 14 O 0.349589 8.179604 -0.066265 0.003091 0.000000 0.000002 15 H 0.422184 -0.066265 0.613655 0.004801 0.000000 0.000000 16 Br -0.065827 0.003091 0.004801 35.001322 0.002204 -0.000222 17 H -0.000449 0.000000 0.000000 0.002204 0.548081 -0.028378 18 H -0.000022 0.000002 0.000000 -0.000222 -0.028378 0.566044 19 H 0.002005 0.000000 -0.000007 0.006079 -0.026512 -0.039102 19 1 C 0.413183 2 O -0.035547 3 C -0.030636 4 C 0.034110 5 C -0.003956 6 C -0.003294 7 C 0.006361 8 C -0.010091 9 O -0.000691 10 H 0.000468 11 H -0.000010 12 H 0.000001 13 C 0.002005 14 O 0.000000 15 H -0.000007 16 Br 0.006079 17 H -0.026512 18 H -0.039102 19 H 0.540885 Mulliken charges: 1 1 C -0.172565 2 O -0.500000 3 C -0.196674 4 C 0.294438 5 C 0.311528 6 C -0.263577 7 C -0.099572 8 C 0.355271 9 O -0.444778 10 H 0.304497 11 H 0.105460 12 H 0.130717 13 C 0.118393 14 O -0.413382 15 H 0.111193 16 Br -0.060258 17 H 0.137274 18 H 0.135281 19 H 0.146755 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.246745 2 O -0.500000 3 C -0.196674 4 C 0.294438 5 C 0.311528 6 C -0.132860 7 C 0.005888 8 C 0.355271 9 O -0.140281 13 C 0.229586 14 O -0.413382 16 Br -0.060258 APT charges: 1 1 C 0.453382 2 O -0.739910 3 C 0.121796 4 C 0.463247 5 C -0.530572 6 C 0.093345 7 C -0.187031 8 C 0.668929 9 O -0.787336 10 H 0.324980 11 H 0.061710 12 H 0.079870 13 C 0.963249 14 O -0.771544 15 H -0.008744 16 Br -0.189360 17 H -0.002105 18 H -0.019558 19 H 0.005653 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.437372 2 O -0.739910 3 C 0.121796 4 C 0.463247 5 C -0.530572 6 C 0.173215 7 C -0.125322 8 C 0.668929 9 O -0.462356 13 C 0.954505 14 O -0.771544 16 Br -0.189360 Electronic spatial extent (au): = 2723.9232 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8568 Y= -1.9417 Z= 0.8717 Tot= 4.4051 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.6516 YY= -81.2448 ZZ= -82.7587 XY= 3.1641 XZ= 3.4742 YZ= -2.5778 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7666 YY= 2.6402 ZZ= 1.1263 XY= 3.1641 XZ= 3.4742 YZ= -2.5778 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 49.5426 YYY= -55.5080 ZZZ= -5.1036 XYY= 6.9880 XXY= -69.4962 XXZ= -2.9401 XZZ= -4.0659 YZZ= -21.7680 YYZ= 0.5859 XYZ= -1.9050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1845.3469 YYYY= -1304.7635 ZZZZ= -153.0211 XXXY= 101.4051 XXXZ= 18.4010 YYYX= 61.9949 YYYZ= 8.7181 ZZZX= 0.1031 ZZZY= 8.1320 XXYY= -598.6627 XXZZ= -311.6462 YYZZ= -270.5417 XXYZ= -16.2292 YYXZ= 15.0602 ZZXY= 10.3341 N-N= 9.869884249506D+02 E-N=-9.376990975596D+03 KE= 3.104186441728D+03 Exact polarizability: 165.538 -2.276 150.448 -2.376 0.148 75.587 Approx polarizability: 270.014 0.016 239.174 -10.228 4.409 122.827 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.7034 -4.7384 -4.1980 0.0115 0.0124 0.0128 Low frequencies --- 66.7271 108.4816 113.1435 Diagonal vibrational polarizability: 30.8663451 14.6756003 33.5843153 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 -- 66.7207 108.4796 113.1419 Red. masses -- 6.4408 2.6799 5.5708 Frc consts -- 0.0169 0.0186 0.0420 IR Inten -- 0.6714 2.2280 7.0229 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.11 0.31 0.17 0.25 0.08 -0.05 -0.02 0.10 2 8 0.02 -0.02 0.19 -0.05 -0.05 -0.02 0.01 0.00 0.09 3 6 0.01 -0.01 0.01 -0.02 -0.03 -0.03 0.01 0.00 0.09 4 6 0.00 -0.01 -0.03 -0.02 -0.02 -0.02 0.01 -0.01 0.16 5 6 0.01 0.00 -0.04 0.00 -0.01 0.01 0.02 -0.01 0.21 6 6 0.00 0.00 -0.13 0.02 -0.02 0.10 0.01 -0.01 0.16 7 6 0.00 0.00 -0.18 0.02 -0.03 0.10 0.00 0.00 0.02 8 6 0.00 -0.01 -0.08 0.00 -0.04 0.00 0.00 0.00 -0.04 9 8 0.01 -0.02 -0.07 0.00 -0.06 -0.04 -0.03 0.00 -0.27 10 1 0.01 -0.04 0.04 -0.03 -0.05 -0.14 -0.04 -0.01 -0.21 11 1 -0.01 0.00 -0.26 0.04 -0.04 0.15 -0.01 0.00 -0.05 12 1 0.00 0.00 -0.14 0.04 -0.01 0.14 0.02 -0.01 0.19 13 6 0.02 -0.01 0.12 -0.01 0.02 -0.06 0.02 -0.02 0.22 14 8 0.04 -0.02 0.34 0.01 0.04 -0.01 -0.03 0.01 -0.28 15 1 0.01 -0.01 0.06 -0.04 0.04 -0.16 0.06 -0.05 0.72 16 35 0.01 0.00 -0.10 -0.03 -0.02 -0.02 0.01 0.01 -0.06 17 1 -0.10 0.07 0.48 0.07 0.12 0.12 -0.08 -0.06 0.11 18 1 -0.20 0.18 0.28 0.36 0.41 -0.20 -0.04 -0.04 0.11 19 1 -0.18 0.17 0.27 0.23 0.42 0.39 -0.08 0.01 0.08 4 5 6 A A A Frequencies -- 138.9764 146.5022 169.8265 Red. masses -- 1.1829 2.8332 9.2587 Frc consts -- 0.0135 0.0358 0.1573 IR Inten -- 0.4335 2.0323 0.8172 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.01 0.13 0.04 -0.05 -0.13 0.05 -0.04 2 8 0.03 0.01 0.00 0.00 -0.01 -0.03 -0.18 -0.02 -0.06 3 6 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.14 0.01 -0.05 4 6 0.00 -0.01 0.00 0.00 -0.01 0.02 -0.13 0.01 -0.02 5 6 0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.10 0.04 0.01 6 6 0.00 -0.01 0.00 -0.01 0.00 -0.15 -0.04 0.02 -0.02 7 6 0.00 -0.01 -0.01 -0.01 0.00 -0.13 -0.04 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.03 -0.08 -0.02 0.00 9 8 0.00 -0.01 0.01 0.02 -0.01 0.18 -0.06 -0.10 0.09 10 1 0.00 -0.01 0.02 0.03 0.01 0.16 -0.11 -0.11 0.06 11 1 0.00 -0.01 -0.01 -0.02 0.00 -0.19 -0.02 -0.01 0.02 12 1 0.00 -0.01 -0.01 -0.02 0.00 -0.22 -0.03 0.03 -0.01 13 6 0.01 0.00 0.02 0.02 -0.02 0.21 -0.11 0.24 0.12 14 8 0.01 0.01 -0.01 0.00 0.00 -0.05 0.05 0.40 -0.02 15 1 0.00 0.00 0.07 0.05 -0.04 0.68 -0.26 0.29 0.36 16 35 -0.03 0.00 0.00 -0.03 0.00 -0.02 0.17 -0.11 -0.01 17 1 0.49 0.44 0.09 -0.03 -0.09 -0.13 0.07 0.23 0.03 18 1 -0.44 0.15 0.20 0.37 0.03 -0.18 -0.37 0.15 0.01 19 1 0.20 -0.42 -0.27 0.14 0.19 0.16 -0.06 -0.15 -0.12 7 8 9 A A A Frequencies -- 187.8555 204.1938 300.1596 Red. masses -- 3.9628 7.9053 6.7804 Frc consts -- 0.0824 0.1942 0.3599 IR Inten -- 4.2091 3.4705 1.2787 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.13 -0.04 -0.10 0.04 0.03 -0.08 0.12 -0.08 2 8 0.03 0.03 0.12 0.23 0.14 -0.01 0.05 0.24 -0.03 3 6 0.00 -0.01 0.22 0.09 0.03 -0.11 -0.04 0.12 0.05 4 6 -0.01 -0.02 0.14 0.08 -0.09 -0.09 -0.02 0.04 0.17 5 6 -0.03 -0.01 0.03 0.07 -0.11 -0.02 0.06 0.12 0.20 6 6 -0.05 0.00 -0.06 -0.02 -0.08 0.06 0.11 0.13 0.03 7 6 -0.06 0.01 -0.07 -0.05 0.03 0.05 0.11 0.15 -0.14 8 6 -0.04 0.01 0.06 -0.01 0.09 -0.04 0.05 0.09 0.00 9 8 -0.06 0.04 -0.09 -0.03 0.26 0.02 0.09 -0.20 0.05 10 1 -0.05 0.03 -0.04 0.11 0.32 0.06 -0.15 -0.33 0.09 11 1 -0.07 0.01 -0.23 -0.11 0.05 0.14 0.10 0.15 -0.32 12 1 -0.07 -0.01 -0.17 -0.09 -0.15 0.14 0.11 0.15 -0.06 13 6 -0.05 0.08 -0.11 0.07 0.05 0.03 0.04 0.05 -0.06 14 8 0.04 0.13 0.06 0.25 0.20 -0.03 -0.11 -0.09 0.00 15 1 -0.15 0.12 -0.39 -0.10 0.11 0.14 0.17 0.01 -0.41 16 35 -0.01 -0.02 -0.03 -0.10 -0.12 0.01 -0.04 -0.12 -0.01 17 1 0.15 -0.12 -0.29 -0.31 -0.22 0.12 -0.15 0.05 -0.08 18 1 0.41 -0.25 -0.03 0.07 -0.08 0.05 -0.03 0.04 -0.02 19 1 0.31 -0.17 0.06 -0.30 0.33 -0.03 -0.15 0.19 -0.15 10 11 12 A A A Frequencies -- 308.8047 337.5568 370.1937 Red. masses -- 4.6392 6.5577 5.9721 Frc consts -- 0.2607 0.4402 0.4822 IR Inten -- 3.3940 23.7879 3.9403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 -0.01 -0.01 -0.03 0.01 -0.14 0.13 -0.08 2 8 -0.07 -0.12 -0.10 -0.26 -0.20 -0.01 -0.13 0.02 -0.11 3 6 0.02 -0.04 -0.05 0.03 0.02 0.07 -0.03 0.03 0.16 4 6 0.04 -0.04 0.17 -0.01 0.08 0.04 0.03 -0.05 0.19 5 6 0.03 -0.09 0.29 0.05 0.14 -0.04 0.07 -0.07 -0.06 6 6 -0.02 -0.07 0.09 0.10 0.14 -0.06 -0.04 -0.03 -0.21 7 6 -0.06 -0.06 -0.23 0.12 0.06 0.04 -0.03 0.03 0.14 8 6 -0.01 -0.04 -0.09 0.10 0.04 0.06 -0.03 0.02 0.23 9 8 0.00 0.11 0.13 0.08 0.33 -0.04 -0.06 -0.06 -0.09 10 1 0.16 0.20 0.10 0.34 0.49 -0.15 -0.18 -0.09 -0.21 11 1 -0.09 -0.05 -0.44 0.18 0.03 0.01 -0.07 0.05 0.06 12 1 -0.03 -0.08 0.04 0.14 0.17 -0.13 -0.14 -0.08 -0.51 13 6 0.00 -0.03 -0.09 0.06 0.05 0.01 0.16 -0.12 -0.03 14 8 0.08 0.02 -0.02 -0.08 -0.07 0.01 0.27 -0.05 0.00 15 1 -0.10 0.02 -0.57 0.20 0.00 0.06 0.10 -0.10 0.03 16 35 0.01 0.04 -0.01 -0.03 -0.10 -0.01 0.00 0.02 0.00 17 1 0.00 0.07 0.13 0.12 0.11 0.00 -0.09 0.14 0.05 18 1 -0.16 0.17 -0.07 -0.10 0.10 -0.08 -0.23 0.22 -0.11 19 1 -0.05 0.04 0.02 0.13 -0.18 0.12 -0.15 0.14 -0.07 13 14 15 A A A Frequencies -- 409.2906 481.5595 562.7087 Red. masses -- 6.2206 6.5565 2.7153 Frc consts -- 0.6140 0.8958 0.5066 IR Inten -- 5.4321 11.9599 18.8239 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 -0.03 0.01 -0.01 0.05 -0.03 0.03 -0.02 2 8 0.15 0.03 -0.12 0.25 -0.08 -0.11 0.04 0.02 -0.04 3 6 0.10 -0.02 0.04 0.01 -0.21 -0.10 0.01 -0.04 0.14 4 6 0.05 -0.04 0.17 -0.01 0.00 0.12 -0.01 0.00 -0.20 5 6 -0.11 -0.10 0.02 0.08 0.17 0.07 0.01 0.01 -0.02 6 6 0.01 -0.16 -0.17 0.01 0.21 -0.11 0.04 -0.01 0.11 7 6 0.06 -0.15 0.10 0.02 -0.03 0.09 0.01 -0.04 -0.13 8 6 0.17 -0.05 0.12 -0.18 -0.17 0.05 0.00 -0.06 0.21 9 8 0.17 0.06 -0.07 -0.28 0.03 0.01 -0.04 0.02 0.00 10 1 0.22 0.10 -0.13 -0.09 0.11 0.08 -0.08 0.14 -0.68 11 1 -0.04 -0.11 0.07 0.32 -0.16 0.07 0.02 -0.04 -0.55 12 1 0.07 -0.07 -0.43 0.03 0.25 -0.33 0.05 0.01 0.12 13 6 -0.25 0.06 0.01 0.10 0.12 -0.01 0.01 0.02 0.01 14 8 -0.24 0.09 0.04 -0.09 -0.03 0.01 -0.02 0.00 -0.01 15 1 -0.32 0.09 0.00 0.25 0.07 -0.10 0.03 0.01 0.03 16 35 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 17 1 -0.08 0.00 0.19 -0.01 -0.13 0.29 -0.03 0.00 0.07 18 1 -0.15 0.13 -0.02 -0.06 0.06 0.02 -0.08 0.06 -0.02 19 1 -0.19 0.21 -0.12 -0.13 0.15 -0.05 -0.08 0.08 -0.07 16 17 18 A A A Frequencies -- 580.5723 597.3499 621.6737 Red. masses -- 1.7117 2.5610 4.9775 Frc consts -- 0.3399 0.5384 1.1334 IR Inten -- 53.5433 28.1496 11.1590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.05 0.02 -0.03 0.03 0.01 0.00 -0.01 2 8 -0.01 0.05 -0.01 0.01 -0.10 -0.05 -0.07 0.15 0.14 3 6 -0.04 -0.02 0.09 0.07 0.02 -0.04 -0.15 0.01 -0.15 4 6 -0.04 -0.03 0.01 0.05 0.05 -0.16 -0.13 -0.05 -0.20 5 6 0.00 0.00 -0.08 0.01 0.00 0.13 0.01 -0.04 0.29 6 6 0.07 -0.04 0.05 -0.08 0.04 -0.02 0.12 -0.08 -0.16 7 6 0.05 -0.07 -0.05 -0.06 0.08 0.01 0.12 -0.09 0.10 8 6 0.00 -0.07 0.01 0.03 0.07 0.17 0.01 -0.08 0.05 9 8 -0.05 0.05 -0.05 0.02 -0.04 -0.09 -0.04 0.07 -0.02 10 1 0.18 -0.04 0.90 -0.01 -0.24 0.79 0.10 0.15 -0.07 11 1 0.10 -0.09 -0.04 -0.15 0.12 -0.22 0.15 -0.11 -0.03 12 1 0.13 -0.01 0.20 -0.14 0.01 -0.20 0.15 -0.01 -0.58 13 6 0.02 0.01 -0.01 -0.02 0.00 0.02 0.03 -0.02 0.04 14 8 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.02 -0.02 -0.02 15 1 0.03 0.00 0.07 -0.05 0.01 -0.12 0.01 0.00 -0.27 16 35 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 17 1 -0.03 0.04 -0.04 0.05 -0.03 0.10 -0.03 0.07 -0.28 18 1 -0.02 0.04 -0.03 -0.01 0.04 -0.01 0.14 -0.15 0.07 19 1 -0.02 0.07 -0.03 0.02 0.00 0.06 0.09 -0.11 0.02 19 20 21 A A A Frequencies -- 679.2271 773.2178 787.7922 Red. masses -- 7.1284 5.8510 5.2392 Frc consts -- 1.9376 2.0610 1.9157 IR Inten -- 11.9336 8.9336 20.9503 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.05 0.07 -0.09 0.01 -0.01 0.01 2 8 0.07 0.06 0.01 -0.03 0.01 0.01 0.06 -0.07 -0.09 3 6 -0.01 -0.02 0.01 0.10 -0.02 0.34 0.02 0.00 0.24 4 6 -0.12 0.27 0.01 0.10 0.02 -0.22 -0.03 0.05 -0.12 5 6 -0.20 0.19 0.04 0.10 0.01 0.15 -0.09 -0.03 0.10 6 6 -0.20 0.25 0.03 -0.14 0.00 -0.12 0.15 0.04 -0.09 7 6 -0.10 -0.27 0.00 -0.13 -0.15 0.07 0.18 0.19 0.02 8 6 0.10 -0.17 0.01 -0.01 -0.03 -0.25 -0.05 0.04 -0.15 9 8 0.16 0.02 -0.03 0.04 -0.02 0.03 -0.10 0.00 0.04 10 1 0.27 0.06 0.03 0.08 0.00 0.03 -0.07 0.03 -0.01 11 1 0.07 -0.34 -0.03 -0.10 -0.16 0.57 0.30 0.14 0.36 12 1 0.06 0.47 0.00 -0.17 -0.05 0.03 0.23 0.09 0.07 13 6 -0.06 -0.20 0.00 0.15 0.16 0.03 -0.25 -0.22 0.03 14 8 0.22 -0.02 -0.02 -0.08 -0.01 -0.01 0.09 0.03 -0.01 15 1 -0.12 -0.18 -0.01 0.26 0.12 -0.19 -0.45 -0.15 -0.08 16 35 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 -0.01 -0.01 -0.03 0.05 -0.01 0.03 -0.08 0.22 18 1 0.01 -0.02 0.02 -0.08 0.09 -0.09 -0.09 0.09 -0.04 19 1 -0.04 0.05 -0.06 -0.05 0.09 -0.07 -0.07 0.09 -0.02 22 23 24 A A A Frequencies -- 848.1715 861.3799 935.1507 Red. masses -- 1.5158 7.1938 5.4544 Frc consts -- 0.6425 3.1449 2.8104 IR Inten -- 31.6687 22.3370 42.2951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.05 0.07 -0.08 0.09 -0.13 0.20 2 8 -0.01 0.00 0.01 -0.13 0.05 0.13 0.01 0.02 -0.20 3 6 0.02 0.00 0.03 0.26 0.10 -0.13 -0.04 0.17 0.04 4 6 0.03 0.02 -0.01 0.39 0.27 0.03 -0.07 0.27 0.02 5 6 0.00 0.00 -0.04 0.07 -0.01 -0.01 -0.13 0.06 0.01 6 6 0.01 0.00 0.08 0.06 -0.03 -0.02 0.12 -0.26 -0.03 7 6 0.02 -0.01 0.13 0.03 -0.17 -0.06 -0.02 -0.14 0.00 8 6 -0.01 0.00 -0.12 -0.01 -0.04 0.07 0.04 0.09 -0.02 9 8 -0.02 -0.01 0.02 -0.26 -0.06 0.01 -0.10 0.00 0.02 10 1 0.01 0.00 0.06 -0.19 -0.01 -0.02 -0.26 -0.08 0.00 11 1 -0.05 0.01 -0.77 0.23 -0.26 0.16 -0.41 0.01 0.03 12 1 -0.04 0.03 -0.57 0.22 0.09 0.13 0.31 -0.12 -0.02 13 6 -0.02 -0.01 -0.02 -0.13 -0.06 0.01 0.13 0.08 -0.01 14 8 0.00 0.00 0.01 -0.02 0.04 0.00 0.02 -0.03 0.00 15 1 -0.01 -0.01 0.14 -0.22 -0.02 -0.01 0.33 0.01 -0.02 16 35 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 17 1 -0.01 0.01 -0.01 -0.06 0.17 -0.35 0.09 -0.17 0.30 18 1 -0.01 0.01 -0.01 0.07 -0.04 -0.03 -0.01 -0.01 0.11 19 1 0.00 0.01 -0.01 0.07 -0.09 0.00 -0.04 0.00 0.08 25 26 27 A A A Frequencies -- 982.2366 1026.7720 1031.0311 Red. masses -- 1.3536 1.7855 5.6696 Frc consts -- 0.7694 1.1091 3.5510 IR Inten -- 0.0618 2.9847 92.5210 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 -0.02 0.08 -0.15 0.29 2 8 0.00 0.00 0.00 0.01 -0.02 0.02 -0.15 0.21 -0.24 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.03 4 6 0.00 0.00 -0.01 -0.01 0.01 0.01 0.10 -0.18 -0.02 5 6 0.00 0.00 0.01 -0.02 0.01 -0.10 0.14 -0.06 -0.04 6 6 0.01 -0.01 0.12 0.01 -0.02 0.07 -0.08 0.17 0.04 7 6 -0.01 0.01 -0.10 0.00 0.01 -0.03 0.02 -0.10 -0.02 8 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.03 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.04 11 1 0.04 -0.01 0.55 -0.03 0.02 0.16 0.54 -0.31 0.01 12 1 -0.06 0.03 -0.74 -0.02 0.01 -0.39 -0.12 0.16 -0.11 13 6 0.00 0.00 -0.07 0.02 -0.01 0.22 -0.07 -0.04 0.05 14 8 0.00 0.00 0.02 0.00 0.00 -0.05 -0.03 0.02 -0.01 15 1 0.03 -0.02 0.33 -0.05 0.04 -0.86 -0.25 0.03 -0.17 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.01 0.00 0.00 0.00 0.05 -0.07 0.04 18 1 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.07 -0.06 0.17 19 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 -0.11 0.17 28 29 30 A A A Frequencies -- 1136.8495 1169.5779 1179.1379 Red. masses -- 1.9287 1.2514 1.4134 Frc consts -- 1.4687 1.0086 1.1578 IR Inten -- 11.1526 1.2823 33.2254 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.05 -0.09 -0.09 -0.02 0.03 -0.01 -0.06 2 8 -0.02 0.05 -0.03 0.04 0.04 0.01 0.02 -0.05 0.04 3 6 -0.01 -0.10 0.00 0.00 0.00 0.00 -0.03 0.10 -0.01 4 6 0.01 0.17 0.01 0.00 0.01 0.00 -0.02 0.00 0.00 5 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 6 6 -0.03 -0.07 0.00 0.00 -0.01 0.00 -0.06 -0.01 0.01 7 6 0.04 0.12 0.00 0.00 0.00 0.00 0.06 -0.04 -0.01 8 6 -0.04 -0.11 0.00 0.00 0.00 0.00 0.01 0.06 0.00 9 8 0.03 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.02 0.00 10 1 0.38 0.17 -0.01 0.01 0.01 -0.01 -0.26 -0.12 0.01 11 1 0.22 0.05 -0.02 0.05 -0.02 -0.01 0.69 -0.30 -0.08 12 1 -0.61 -0.54 0.02 -0.04 -0.04 0.00 -0.33 -0.23 0.02 13 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 0.00 0.00 0.01 0.00 0.00 0.04 0.01 0.00 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 0.02 -0.10 0.21 0.18 0.06 0.05 -0.13 0.27 18 1 0.04 -0.05 0.08 -0.01 0.39 -0.55 -0.11 0.05 -0.03 19 1 -0.02 -0.03 -0.04 0.25 -0.13 0.60 -0.07 0.14 -0.08 31 32 33 A A A Frequencies -- 1210.8730 1235.8651 1264.7619 Red. masses -- 1.4759 2.8240 3.6206 Frc consts -- 1.2750 2.5413 3.4123 IR Inten -- 1.2013 277.3397 157.1703 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.08 -0.07 0.01 -0.01 -0.01 -0.03 0.04 -0.01 2 8 -0.06 0.06 0.05 0.00 -0.01 0.00 0.08 -0.09 -0.01 3 6 -0.01 -0.02 -0.03 0.09 0.18 -0.01 -0.10 0.21 0.02 4 6 0.02 0.02 0.00 -0.05 -0.06 0.00 -0.13 0.03 0.01 5 6 0.07 0.01 0.00 -0.14 -0.15 0.00 0.31 0.05 -0.02 6 6 0.02 0.01 0.00 -0.04 0.08 0.01 0.07 0.06 -0.01 7 6 -0.02 0.00 0.00 0.00 0.07 0.00 -0.06 -0.10 0.00 8 6 -0.01 -0.03 0.00 0.13 -0.09 -0.01 0.08 -0.04 -0.01 9 8 0.00 -0.01 0.00 -0.12 -0.08 0.00 -0.05 -0.02 0.00 10 1 0.15 0.07 0.00 0.79 0.39 -0.05 0.16 0.09 -0.02 11 1 -0.27 0.10 0.02 0.05 0.06 -0.01 -0.39 0.03 0.03 12 1 0.03 0.01 0.00 0.04 0.16 0.01 -0.46 -0.39 0.03 13 6 -0.03 -0.01 0.00 0.09 0.05 0.00 -0.10 -0.05 0.01 14 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 15 1 -0.08 0.00 0.01 0.09 0.05 -0.01 -0.34 0.04 0.03 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.13 -0.30 0.61 0.02 -0.05 0.10 -0.02 0.04 -0.03 18 1 -0.31 0.23 -0.14 -0.02 -0.02 0.03 0.12 -0.15 0.09 19 1 -0.20 0.36 -0.13 0.02 0.01 0.03 0.12 -0.15 0.10 34 35 36 A A A Frequencies -- 1316.4715 1373.3026 1408.8411 Red. masses -- 4.2532 2.2269 1.7889 Frc consts -- 4.3430 2.4744 2.0920 IR Inten -- 133.9463 27.6802 49.8562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.01 0.02 -0.02 0.01 -0.01 0.01 2 8 -0.03 0.03 0.00 0.04 -0.04 -0.01 -0.02 0.01 0.00 3 6 -0.04 -0.13 0.00 -0.16 0.05 0.01 0.13 0.05 -0.01 4 6 0.09 -0.15 -0.01 0.14 -0.03 -0.01 -0.06 -0.08 0.00 5 6 -0.08 0.22 0.02 0.03 0.11 0.00 -0.01 0.09 0.01 6 6 -0.14 -0.01 0.01 -0.07 -0.11 0.00 0.08 -0.01 -0.01 7 6 0.20 -0.07 -0.02 0.01 -0.01 0.00 -0.07 -0.01 0.01 8 6 0.27 0.12 -0.03 -0.11 0.09 0.02 -0.05 -0.01 0.01 9 8 -0.15 -0.02 0.02 0.02 -0.05 -0.01 0.01 -0.01 0.00 10 1 0.00 0.07 -0.01 0.70 0.31 -0.04 0.06 0.01 0.00 11 1 -0.49 0.23 0.06 0.21 -0.10 -0.01 0.06 -0.07 -0.01 12 1 -0.53 -0.31 0.03 0.30 0.20 -0.02 -0.14 -0.20 0.00 13 6 -0.03 -0.03 0.00 -0.04 -0.02 0.00 -0.09 -0.06 0.00 14 8 0.02 0.01 0.00 0.01 0.01 0.00 0.00 0.06 0.00 15 1 0.16 -0.11 -0.02 0.17 -0.10 -0.02 0.82 -0.42 -0.09 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.04 0.00 -0.05 0.16 0.00 0.00 -0.04 18 1 -0.02 0.03 -0.01 0.05 -0.13 0.09 -0.04 0.03 -0.01 19 1 -0.02 0.03 0.01 0.10 -0.09 0.09 -0.03 0.03 -0.02 37 38 39 A A A Frequencies -- 1447.5500 1475.0145 1489.0854 Red. masses -- 2.0905 1.3536 1.0526 Frc consts -- 2.5809 1.7352 1.3752 IR Inten -- 9.1482 13.1582 10.2138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 0.04 -0.04 0.06 -0.05 -0.04 0.02 2 8 0.02 0.00 -0.01 0.03 -0.03 0.02 -0.01 -0.01 0.01 3 6 -0.15 0.00 0.01 -0.06 -0.01 0.01 0.00 0.00 0.00 4 6 0.08 0.08 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 5 6 0.03 -0.17 -0.01 0.07 -0.05 -0.01 0.01 0.00 0.00 6 6 -0.05 0.07 0.01 -0.04 -0.01 0.00 -0.01 0.00 0.00 7 6 0.06 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 8 6 0.06 -0.08 -0.01 0.05 0.03 0.00 0.00 0.00 0.00 9 8 0.00 0.04 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 10 1 -0.30 -0.12 0.00 0.09 0.04 0.00 0.03 0.01 0.00 11 1 -0.20 0.14 0.02 0.11 -0.04 -0.01 0.01 0.00 0.00 12 1 0.04 0.15 0.01 0.14 0.14 -0.01 0.02 0.02 0.00 13 6 -0.02 -0.03 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 14 8 -0.03 0.07 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 15 1 0.68 -0.31 -0.07 0.17 -0.09 -0.02 0.02 -0.01 0.00 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.03 -0.05 0.24 -0.11 0.08 -0.59 0.48 0.45 0.13 18 1 0.10 -0.17 0.10 -0.26 0.43 -0.25 0.50 -0.17 -0.15 19 1 0.13 -0.11 0.12 -0.27 0.21 -0.26 -0.33 0.26 -0.26 40 41 42 A A A Frequencies -- 1504.3026 1505.9596 1606.4150 Red. masses -- 1.9642 1.2859 5.2953 Frc consts -- 2.6188 1.7183 8.0511 IR Inten -- 53.6408 38.1037 211.8256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.06 0.02 -0.04 -0.03 0.00 0.00 0.00 2 8 -0.02 0.03 -0.02 0.01 -0.02 0.00 0.00 0.01 0.00 3 6 0.04 -0.12 0.00 -0.03 0.06 0.00 -0.11 -0.19 0.00 4 6 -0.10 0.04 0.01 0.05 -0.02 0.00 0.06 0.06 0.00 5 6 0.10 0.00 -0.01 -0.05 0.00 0.00 -0.11 -0.17 0.00 6 6 -0.04 -0.06 0.00 0.02 0.03 0.00 0.28 0.22 -0.01 7 6 -0.09 0.05 0.01 0.04 -0.02 0.00 -0.15 -0.16 0.01 8 6 0.14 0.07 -0.01 -0.07 -0.04 0.01 0.01 0.32 0.01 9 8 -0.04 -0.01 0.01 0.03 0.01 0.00 -0.01 -0.06 0.00 10 1 0.00 0.01 -0.01 -0.02 -0.01 -0.01 0.46 0.20 -0.03 11 1 0.35 -0.13 -0.04 -0.17 0.06 0.02 0.02 -0.26 -0.01 12 1 0.25 0.17 -0.02 -0.12 -0.08 0.01 -0.40 -0.35 0.02 13 6 -0.03 -0.01 0.00 0.02 0.00 0.00 0.07 -0.05 -0.01 14 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 0.04 0.01 15 1 0.05 -0.04 -0.01 -0.03 0.03 0.00 0.00 -0.02 0.00 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.15 0.12 0.06 0.17 0.26 -0.33 0.01 0.01 0.02 18 1 -0.16 -0.35 0.42 -0.36 -0.14 0.33 0.01 -0.03 0.03 19 1 0.10 0.27 0.48 -0.12 0.54 0.40 0.01 0.00 0.02 43 44 45 A A A Frequencies -- 1622.7979 1744.6751 2971.5896 Red. masses -- 6.6497 9.7600 1.0846 Frc consts -- 10.3177 17.5037 5.6428 IR Inten -- 79.8594 301.5577 42.1790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.23 -0.05 -0.02 -0.05 -0.03 0.00 0.00 0.00 0.00 4 6 -0.26 0.10 0.02 0.06 0.00 0.00 0.00 0.00 0.00 5 6 0.13 -0.17 -0.02 -0.02 -0.09 0.00 0.00 0.00 0.00 6 6 -0.19 0.04 0.02 0.06 0.07 0.00 0.00 0.00 0.00 7 6 0.36 -0.18 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.00 8 6 -0.26 0.23 0.04 0.03 0.03 0.00 0.00 0.00 0.00 9 8 0.02 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.32 0.14 0.00 0.03 0.02 0.00 0.00 0.00 0.00 11 1 -0.49 0.17 0.06 -0.02 -0.03 0.00 0.00 0.00 0.00 12 1 -0.04 0.18 0.01 -0.11 -0.05 0.01 0.00 0.00 0.00 13 6 -0.02 0.03 0.00 -0.45 0.52 0.06 -0.03 -0.08 0.00 14 8 0.00 0.00 0.00 0.29 -0.36 -0.04 0.00 0.00 0.00 15 1 0.17 -0.05 -0.02 0.50 0.11 -0.03 0.37 0.93 0.02 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.06 -0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3026.4656 3102.0378 3139.1490 Red. masses -- 1.0346 1.1015 1.1052 Frc consts -- 5.5833 6.2450 6.4170 IR Inten -- 42.6988 14.8208 13.9526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.05 0.05 0.07 0.01 0.07 -0.04 -0.04 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.26 -0.26 -0.11 0.20 -0.17 -0.07 -0.61 0.60 0.25 18 1 0.31 0.52 0.51 -0.21 -0.37 -0.37 0.08 0.10 0.09 19 1 -0.38 -0.22 0.18 -0.62 -0.34 0.31 -0.33 -0.21 0.16 49 50 51 A A A Frequencies -- 3188.6955 3201.3793 3726.1334 Red. masses -- 1.0880 1.0947 1.0644 Frc consts -- 6.5176 6.6101 8.7071 IR Inten -- 0.3717 2.7281 114.9986 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 -0.05 -0.01 0.03 -0.04 0.00 0.00 0.00 0.00 7 6 0.02 0.05 0.00 -0.03 -0.07 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 -0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.45 0.87 0.19 11 1 -0.21 -0.53 0.00 0.31 0.76 0.00 0.00 0.00 0.00 12 1 -0.51 0.63 0.07 -0.36 0.44 0.05 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 35 and mass 78.91834 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 229.95786 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2320.111722664.947234824.78071 X 0.97042 -0.24127 0.00825 Y 0.24136 0.97034 -0.01326 Z -0.00481 0.01485 0.99988 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03733 0.03250 0.01795 Rotational constants (GHZ): 0.77787 0.67721 0.37406 Zero-point vibrational energy 356950.6 (Joules/Mol) 85.31323 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 96.00 156.08 162.79 199.96 210.78 (Kelvin) 244.34 270.28 293.79 431.86 444.30 485.67 532.63 588.88 692.86 809.61 835.31 859.45 894.45 977.26 1112.49 1133.46 1220.33 1239.33 1345.47 1413.22 1477.29 1483.42 1635.67 1682.76 1696.51 1742.17 1778.13 1819.71 1894.11 1975.87 2027.01 2082.70 2122.21 2142.46 2164.35 2166.74 2311.27 2334.84 2510.20 4275.45 4354.40 4463.13 4516.53 4587.82 4606.07 5361.07 Zero-point correction= 0.135955 (Hartree/Particle) Thermal correction to Energy= 0.147550 Thermal correction to Enthalpy= 0.148494 Thermal correction to Gibbs Free Energy= 0.097401 Sum of electronic and zero-point Energies= -3108.882764 Sum of electronic and thermal Energies= -3108.871169 Sum of electronic and thermal Enthalpies= -3108.870225 Sum of electronic and thermal Free Energies= -3108.921318 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.589 41.656 107.534 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.200 Rotational 0.889 2.981 31.767 Vibrational 90.812 35.695 33.567 Vibration 1 0.598 1.970 4.248 Vibration 2 0.606 1.942 3.296 Vibration 3 0.607 1.939 3.214 Vibration 4 0.615 1.914 2.818 Vibration 5 0.617 1.906 2.717 Vibration 6 0.625 1.880 2.437 Vibration 7 0.633 1.857 2.249 Vibration 8 0.640 1.834 2.095 Vibration 9 0.693 1.673 1.416 Vibration 10 0.698 1.657 1.369 Vibration 11 0.718 1.600 1.224 Vibration 12 0.742 1.533 1.079 Vibration 13 0.774 1.450 0.929 Vibration 14 0.838 1.291 0.706 Vibration 15 0.918 1.112 0.518 Vibration 16 0.937 1.073 0.484 Vibration 17 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.158007D-44 -44.801324 -103.158862 Total V=0 0.541546D+18 17.733636 40.833205 Vib (Bot) 0.589609D-59 -59.229436 -136.380816 Vib (Bot) 1 0.309248D+01 0.490307 1.128973 Vib (Bot) 2 0.188863D+01 0.276146 0.635850 Vib (Bot) 3 0.180899D+01 0.257437 0.592771 Vib (Bot) 4 0.146350D+01 0.165392 0.380830 Vib (Bot) 5 0.138545D+01 0.141591 0.326024 Vib (Bot) 6 0.118673D+01 0.074350 0.171198 Vib (Bot) 7 0.106622D+01 0.027848 0.064122 Vib (Bot) 8 0.974921D+00 -0.011031 -0.025399 Vib (Bot) 9 0.633529D+00 -0.198234 -0.456450 Vib (Bot) 10 0.612762D+00 -0.212708 -0.489778 Vib (Bot) 11 0.550933D+00 -0.258902 -0.596143 Vib (Bot) 12 0.491729D+00 -0.308274 -0.709827 Vib (Bot) 13 0.432495D+00 -0.364019 -0.838185 Vib (Bot) 14 0.346837D+00 -0.459874 -1.058899 Vib (Bot) 15 0.275475D+00 -0.559918 -1.289258 Vib (Bot) 16 0.262318D+00 -0.581171 -1.338196 Vib (Bot) 17 0.250651D+00 -0.600930 -1.383692 Vib (V=0) 0.202080D+04 3.305524 7.611251 Vib (V=0) 1 0.363264D+01 0.560222 1.289960 Vib (V=0) 2 0.245369D+01 0.389820 0.897594 Vib (V=0) 3 0.237682D+01 0.375997 0.865764 Vib (V=0) 4 0.204655D+01 0.311023 0.716157 Vib (V=0) 5 0.197291D+01 0.295108 0.679511 Vib (V=0) 6 0.178776D+01 0.252308 0.580962 Vib (V=0) 7 0.167764D+01 0.224698 0.517386 Vib (V=0) 8 0.159566D+01 0.202940 0.467287 Vib (V=0) 9 0.130707D+01 0.116298 0.267786 Vib (V=0) 10 0.129087D+01 0.110883 0.255318 Vib (V=0) 11 0.124399D+01 0.094818 0.218327 Vib (V=0) 12 0.120128D+01 0.079645 0.183390 Vib (V=0) 13 0.116110D+01 0.064869 0.149367 Vib (V=0) 14 0.110852D+01 0.044743 0.103025 Vib (V=0) 15 0.107086D+01 0.029735 0.068466 Vib (V=0) 16 0.106463D+01 0.027200 0.062631 Vib (V=0) 17 0.105931D+01 0.025023 0.057616 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.137065D+09 8.136928 18.735968 Rotational 0.195517D+07 6.291184 14.485986 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004650 0.000018584 -0.000014199 2 8 -0.000031136 -0.000016102 -0.000002550 3 6 0.000031603 0.000011669 0.000049789 4 6 0.000012823 0.000004081 -0.000005767 5 6 0.000002315 -0.000021796 -0.000021264 6 6 -0.000020608 0.000016460 0.000014657 7 6 0.000043364 0.000003312 0.000011679 8 6 -0.000049996 -0.000007504 -0.000031665 9 8 0.000029309 -0.000007567 0.000006615 10 1 -0.000000358 0.000004716 0.000002450 11 1 0.000005403 0.000003833 -0.000000678 12 1 0.000005670 -0.000001306 -0.000003690 13 6 -0.000005188 0.000014079 -0.000013131 14 8 0.000002780 -0.000007983 -0.000000869 15 1 -0.000001897 -0.000004236 -0.000005078 16 35 -0.000004774 -0.000001678 0.000001738 17 1 -0.000006006 -0.000000593 0.000004527 18 1 -0.000002410 -0.000002835 0.000002220 19 1 -0.000006243 -0.000005133 0.000005215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049996 RMS 0.000016144 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037366 RMS 0.000007719 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 --- 0.00297 0.00428 0.01046 0.01264 0.01589 Eigenvalues --- 0.01844 0.02115 0.02235 0.02395 0.02629 Eigenvalues --- 0.02751 0.03113 0.03751 0.07695 0.08590 Eigenvalues --- 0.08614 0.10770 0.11858 0.12404 0.13823 Eigenvalues --- 0.14269 0.16518 0.17370 0.17882 0.18475 Eigenvalues --- 0.18717 0.19370 0.20458 0.21353 0.22384 Eigenvalues --- 0.22824 0.24817 0.26350 0.30892 0.31409 Eigenvalues --- 0.32498 0.33313 0.34064 0.35410 0.36030 Eigenvalues --- 0.36190 0.36870 0.38147 0.41347 0.44951 Eigenvalues --- 0.45781 0.47110 0.47712 0.50783 0.51942 Eigenvalues --- 0.82029 Angle between quadratic step and forces= 72.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031325 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72541 0.00002 0.00000 0.00008 0.00008 2.72549 R2 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 R3 2.06575 0.00000 0.00000 -0.00001 -0.00001 2.06574 R4 2.05987 0.00000 0.00000 -0.00002 -0.00002 2.05985 R5 2.59960 0.00004 0.00000 0.00013 0.00013 2.59973 R6 2.62563 0.00001 0.00000 0.00003 0.00003 2.62566 R7 2.65383 -0.00002 0.00000 -0.00007 -0.00007 2.65376 R8 2.64830 -0.00001 0.00000 -0.00004 -0.00004 2.64826 R9 3.62755 0.00000 0.00000 -0.00002 -0.00002 3.62753 R10 2.64875 0.00002 0.00000 0.00007 0.00007 2.64882 R11 2.79646 -0.00001 0.00000 -0.00003 -0.00003 2.79642 R12 2.60627 -0.00002 0.00000 -0.00007 -0.00007 2.60620 R13 2.04631 0.00000 0.00000 0.00000 0.00000 2.04631 R14 2.63168 0.00003 0.00000 0.00009 0.00009 2.63177 R15 2.04508 0.00000 0.00000 0.00000 0.00000 2.04508 R16 2.55321 -0.00003 0.00000 -0.00009 -0.00009 2.55312 R17 1.83411 0.00000 0.00000 0.00001 0.00001 1.83411 R18 2.29083 0.00000 0.00000 0.00001 0.00001 2.29084 R19 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A1 1.84825 0.00000 0.00000 -0.00002 -0.00002 1.84823 A2 1.93086 0.00000 0.00000 -0.00001 -0.00001 1.93085 A3 1.93261 -0.00001 0.00000 -0.00004 -0.00004 1.93257 A4 1.91962 0.00000 0.00000 0.00002 0.00002 1.91964 A5 1.91426 0.00000 0.00000 0.00001 0.00001 1.91428 A6 1.91721 0.00000 0.00000 0.00004 0.00004 1.91725 A7 2.01160 0.00000 0.00000 -0.00001 -0.00001 2.01159 A8 2.16918 0.00000 0.00000 0.00003 0.00003 2.16920 A9 2.02888 -0.00001 0.00000 -0.00009 -0.00009 2.02879 A10 2.08276 0.00001 0.00000 0.00006 0.00006 2.08282 A11 2.10887 0.00000 0.00000 -0.00002 -0.00002 2.10884 A12 2.05234 0.00000 0.00000 0.00003 0.00003 2.05237 A13 2.12175 0.00000 0.00000 -0.00001 -0.00001 2.12174 A14 2.06332 0.00000 0.00000 0.00000 0.00000 2.06331 A15 2.15774 0.00000 0.00000 0.00002 0.00002 2.15776 A16 2.06212 0.00000 0.00000 -0.00001 -0.00001 2.06211 A17 2.12817 0.00000 0.00000 0.00001 0.00001 2.12818 A18 2.04390 0.00000 0.00000 -0.00003 -0.00003 2.04387 A19 2.11103 0.00000 0.00000 0.00002 0.00002 2.11105 A20 2.07720 0.00000 0.00000 0.00001 0.00001 2.07721 A21 2.12557 0.00000 0.00000 0.00002 0.00002 2.12559 A22 2.08040 0.00000 0.00000 -0.00003 -0.00003 2.08037 A23 2.10500 -0.00001 0.00000 -0.00005 -0.00005 2.10495 A24 2.08721 0.00001 0.00000 0.00006 0.00006 2.08727 A25 2.09096 0.00000 0.00000 -0.00001 -0.00001 2.09095 A26 1.87248 0.00000 0.00000 0.00001 0.00001 1.87249 A27 2.15619 0.00000 0.00000 0.00000 0.00000 2.15620 A28 2.02425 0.00000 0.00000 0.00000 0.00000 2.02426 A29 2.10273 0.00000 0.00000 -0.00001 -0.00001 2.10273 D1 -3.10341 0.00000 0.00000 0.00023 0.00023 -3.10318 D2 -1.02402 0.00000 0.00000 0.00024 0.00024 -1.02378 D3 1.10584 0.00000 0.00000 0.00025 0.00025 1.10609 D4 -1.44382 0.00001 0.00000 0.00038 0.00038 -1.44344 D5 1.77248 0.00000 0.00000 0.00035 0.00035 1.77282 D6 -3.11296 0.00000 0.00000 0.00007 0.00007 -3.11289 D7 0.00607 0.00000 0.00000 -0.00013 -0.00013 0.00594 D8 -0.04823 0.00000 0.00000 0.00009 0.00009 -0.04813 D9 3.07080 0.00000 0.00000 -0.00010 -0.00010 3.07071 D10 3.11654 0.00000 0.00000 0.00003 0.00003 3.11657 D11 -0.02052 0.00000 0.00000 0.00003 0.00003 -0.02049 D12 0.04574 0.00000 0.00000 0.00000 0.00000 0.04574 D13 -3.09132 0.00000 0.00000 0.00000 0.00000 -3.09132 D14 0.01899 0.00000 0.00000 -0.00010 -0.00010 0.01889 D15 -3.12593 0.00000 0.00000 -0.00001 -0.00001 -3.12594 D16 -3.09913 0.00000 0.00000 0.00009 0.00009 -3.09903 D17 0.03914 0.00000 0.00000 0.00019 0.00019 0.03932 D18 0.01383 0.00000 0.00000 0.00001 0.00001 0.01384 D19 3.14133 0.00000 0.00000 0.00001 0.00001 3.14134 D20 -3.12462 0.00000 0.00000 -0.00007 -0.00007 -3.12470 D21 0.00288 0.00000 0.00000 -0.00008 -0.00008 0.00280 D22 3.13748 0.00001 0.00000 0.00071 0.00071 3.13819 D23 -0.00116 0.00000 0.00000 0.00063 0.00063 -0.00053 D24 -0.00744 0.00001 0.00000 0.00080 0.00080 -0.00664 D25 3.13711 0.00000 0.00000 0.00072 0.00072 3.13783 D26 -0.01625 0.00000 0.00000 0.00008 0.00008 -0.01617 D27 3.11872 0.00000 0.00000 0.00008 0.00008 3.11880 D28 3.13997 0.00000 0.00000 0.00008 0.00008 3.14005 D29 -0.00825 0.00000 0.00000 0.00009 0.00009 -0.00816 D30 -0.01384 0.00000 0.00000 -0.00009 -0.00009 -0.01393 D31 3.12321 0.00000 0.00000 -0.00008 -0.00008 3.12313 D32 3.13420 0.00000 0.00000 -0.00009 -0.00009 3.13411 D33 -0.01194 0.00000 0.00000 -0.00008 -0.00008 -0.01202 D34 0.11960 0.00000 0.00000 -0.00032 -0.00032 0.11928 D35 -3.01750 0.00000 0.00000 -0.00033 -0.00033 -3.01782 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001478 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-1.810501D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4422 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0881 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,19) 1.09 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3756 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3894 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4043 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4014 -DE/DX = 0.0 ! ! R9 R(4,16) 1.9196 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4017 -DE/DX = 0.0 ! ! R11 R(5,13) 1.4798 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3792 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0829 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3926 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0822 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3511 -DE/DX = 0.0 ! ! R17 R(9,10) 0.9706 -DE/DX = 0.0 ! ! R18 R(13,14) 1.2123 -DE/DX = 0.0 ! ! R19 R(13,15) 1.1023 -DE/DX = 0.0 ! ! A1 A(2,1,17) 105.8968 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.6302 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.7304 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.986 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.6793 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.8482 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.2563 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.2846 -DE/DX = 0.0 ! ! A9 A(2,3,8) 116.2464 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.3331 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.8293 -DE/DX = 0.0 ! ! A12 A(3,4,16) 117.5905 -DE/DX = 0.0 ! ! A13 A(5,4,16) 121.5672 -DE/DX = 0.0 ! ! A14 A(4,5,6) 118.2193 -DE/DX = 0.0 ! ! A15 A(4,5,13) 123.6295 -DE/DX = 0.0 ! ! A16 A(6,5,13) 118.151 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.9353 -DE/DX = 0.0 ! ! A18 A(5,6,12) 117.1067 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.9529 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.0148 -DE/DX = 0.0 ! ! A21 A(6,7,11) 121.7861 -DE/DX = 0.0 ! ! A22 A(8,7,11) 119.1981 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.6076 -DE/DX = 0.0 ! ! A24 A(3,8,9) 119.5885 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.8034 -DE/DX = 0.0 ! ! A26 A(8,9,10) 107.2855 -DE/DX = 0.0 ! ! A27 A(5,13,14) 123.5409 -DE/DX = 0.0 ! ! A28 A(5,13,15) 115.9812 -DE/DX = 0.0 ! ! A29 A(14,13,15) 120.4778 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -177.8124 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -58.672 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 63.3601 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -82.7247 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 101.5554 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -178.3595 -DE/DX = 0.0 ! ! D7 D(2,3,4,16) 0.3478 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -2.7632 -DE/DX = 0.0 ! ! D9 D(8,3,4,16) 175.9441 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 178.5644 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) -1.1758 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 2.6207 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -177.1195 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 1.0882 -DE/DX = 0.0 ! ! D15 D(3,4,5,13) -179.1024 -DE/DX = 0.0 ! ! D16 D(16,4,5,6) -177.567 -DE/DX = 0.0 ! ! D17 D(16,4,5,13) 2.2423 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.7923 -DE/DX = 0.0 ! ! D19 D(4,5,6,12) 179.985 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) -179.0277 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) 0.1651 -DE/DX = 0.0 ! ! D22 D(4,5,13,14) 179.7645 -DE/DX = 0.0 ! ! D23 D(4,5,13,15) -0.0664 -DE/DX = 0.0 ! ! D24 D(6,5,13,14) -0.426 -DE/DX = 0.0 ! ! D25 D(6,5,13,15) 179.7431 -DE/DX = 0.0 ! ! D26 D(5,6,7,8) -0.9312 -DE/DX = 0.0 ! ! D27 D(5,6,7,11) 178.6896 -DE/DX = 0.0 ! ! D28 D(12,6,7,8) 179.9068 -DE/DX = 0.0 ! ! D29 D(12,6,7,11) -0.4725 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) -0.7931 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 178.9465 -DE/DX = 0.0 ! ! D32 D(11,7,8,3) 179.5762 -DE/DX = 0.0 ! ! D33 D(11,7,8,9) -0.6841 -DE/DX = 0.0 ! ! D34 D(3,8,9,10) 6.8526 -DE/DX = 0.0 ! ! 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WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 2 hours 52 minutes 41.6 seconds. File lengths (MBytes): RWF= 289 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Sun Sep 17 21:04:36 2017.