Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567396/Gau-13275.inp" -scrdir="/scratch/webmo-5066/567396/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13276. 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 25-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ------------------------------------------- #N M062X/cc-pVTZ 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=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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; --------------------------------------- 5. o-Nitro bromobenzene [C6H5O2NBr(+1)] --------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 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 H 6 B6 5 A5 4 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 Br 2 B10 3 A9 4 D8 0 N 1 B11 2 A10 3 D9 0 O 12 B12 1 A11 2 D10 0 O 12 B13 1 A12 2 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.59851 B2 1.54161 B3 1.33988 B4 1.34216 B5 1.34245 B6 1.10411 B7 1.10425 B8 1.10411 B9 1.10293 B10 1.9136 B11 1.51615 B12 1.4 B13 1.4 B14 1.11575 A1 117.07022 A2 119.08765 A3 122.73289 A4 124.28489 A5 118.75165 A6 117.88407 A7 118.44426 A8 119.76344 A9 120.58297 A10 111.51111 A11 110.65416 A12 118.36081 A13 108.26768 D1 -20.0396 D2 9.65307 D3 0.62309 D4 179.58013 D5 -179.66586 D6 -170.45305 D7 168.64479 D8 146.53971 D9 -103.1836 D10 3.49934 D11 -171.39312 D12 136.61434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5985 estimate D2E/DX2 ! ! R2 R(1,6) 1.509 estimate D2E/DX2 ! ! R3 R(1,12) 1.5162 estimate D2E/DX2 ! ! R4 R(1,15) 1.1157 estimate D2E/DX2 ! ! R5 R(2,3) 1.5416 estimate D2E/DX2 ! ! R6 R(2,11) 1.9136 estimate D2E/DX2 ! ! R7 R(3,4) 1.3399 estimate D2E/DX2 ! ! R8 R(3,10) 1.1029 estimate D2E/DX2 ! ! R9 R(4,5) 1.3422 estimate D2E/DX2 ! ! R10 R(4,9) 1.1041 estimate D2E/DX2 ! ! R11 R(5,6) 1.3425 estimate D2E/DX2 ! ! R12 R(5,8) 1.1043 estimate D2E/DX2 ! ! R13 R(6,7) 1.1041 estimate D2E/DX2 ! ! R14 R(12,13) 1.4 estimate D2E/DX2 ! ! R15 R(12,14) 1.4 estimate D2E/DX2 ! ! A1 A(2,1,6) 108.711 estimate D2E/DX2 ! ! A2 A(2,1,12) 111.5111 estimate D2E/DX2 ! ! A3 A(2,1,15) 108.2677 estimate D2E/DX2 ! ! A4 A(6,1,12) 110.6131 estimate D2E/DX2 ! ! A5 A(6,1,15) 108.4197 estimate D2E/DX2 ! ! A6 A(12,1,15) 109.2376 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.0702 estimate D2E/DX2 ! ! A8 A(1,2,11) 120.9379 estimate D2E/DX2 ! ! A9 A(3,2,11) 120.583 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.0876 estimate D2E/DX2 ! ! A11 A(2,3,10) 119.7634 estimate D2E/DX2 ! ! A12 A(4,3,10) 120.5684 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.7329 estimate D2E/DX2 ! ! A14 A(3,4,9) 118.4443 estimate D2E/DX2 ! ! A15 A(5,4,9) 118.8228 estimate D2E/DX2 ! ! A16 A(4,5,6) 124.2849 estimate D2E/DX2 ! ! A17 A(4,5,8) 117.8841 estimate D2E/DX2 ! ! A18 A(6,5,8) 117.8304 estimate D2E/DX2 ! ! A19 A(1,6,5) 124.9407 estimate D2E/DX2 ! ! A20 A(1,6,7) 116.301 estimate D2E/DX2 ! ! A21 A(5,6,7) 118.7516 estimate D2E/DX2 ! ! A22 A(1,12,13) 110.6542 estimate D2E/DX2 ! ! A23 A(1,12,14) 118.3608 estimate D2E/DX2 ! ! A24 A(13,12,14) 130.7373 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 19.0261 estimate D2E/DX2 ! ! D2 D(6,1,2,11) -147.5027 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -103.1836 estimate D2E/DX2 ! ! D4 D(12,1,2,11) 90.2876 estimate D2E/DX2 ! ! D5 D(15,1,2,3) 136.6143 estimate D2E/DX2 ! ! D6 D(15,1,2,11) -29.9145 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -10.5439 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 170.4077 estimate D2E/DX2 ! ! D9 D(12,1,6,5) 112.2091 estimate D2E/DX2 ! ! D10 D(12,1,6,7) -66.8393 estimate D2E/DX2 ! ! D11 D(15,1,6,5) -128.0354 estimate D2E/DX2 ! ! D12 D(15,1,6,7) 52.9162 estimate D2E/DX2 ! ! D13 D(2,1,12,13) 3.4993 estimate D2E/DX2 ! ! D14 D(2,1,12,14) -171.3931 estimate D2E/DX2 ! ! D15 D(6,1,12,13) -117.6082 estimate D2E/DX2 ! ! D16 D(6,1,12,14) 67.4994 estimate D2E/DX2 ! ! D17 D(15,1,12,13) 123.1291 estimate D2E/DX2 ! ! D18 D(15,1,12,14) -51.7634 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -20.0396 estimate D2E/DX2 ! ! D20 D(1,2,3,10) 168.6448 estimate D2E/DX2 ! ! D21 D(11,2,3,4) 146.5397 estimate D2E/DX2 ! ! D22 D(11,2,3,10) -24.7759 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 9.6531 estimate D2E/DX2 ! ! D24 D(2,3,4,9) -170.453 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -179.1031 estimate D2E/DX2 ! ! D26 D(10,3,4,9) 0.7908 estimate D2E/DX2 ! ! D27 D(3,4,5,6) 0.6231 estimate D2E/DX2 ! ! D28 D(3,4,5,8) -179.6659 estimate D2E/DX2 ! ! D29 D(9,4,5,6) -179.2704 estimate D2E/DX2 ! ! D30 D(9,4,5,8) 0.4406 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 0.5532 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 179.5801 estimate D2E/DX2 ! ! D33 D(8,5,6,1) -179.158 estimate D2E/DX2 ! ! D34 D(8,5,6,7) -0.1311 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 83 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.598515 3 6 0 1.372724 0.000000 2.300073 4 6 0 2.453334 -0.401229 1.617009 5 6 0 2.433394 -0.626116 0.293970 6 6 0 1.351200 -0.465945 -0.484091 7 1 0 1.439494 -0.670861 -1.565416 8 1 0 3.369385 -0.960403 -0.187222 9 1 0 3.398351 -0.550488 2.168127 10 1 0 1.433077 0.188510 3.385093 11 35 0 -1.596184 -0.382361 2.582314 12 7 0 -0.321707 1.373372 -0.555946 13 8 0 -0.457988 2.305748 0.479478 14 8 0 -0.540458 1.498847 -1.933046 15 1 0 -0.769998 -0.727786 -0.349738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.598515 0.000000 3 C 2.678564 1.541608 0.000000 4 C 2.965561 2.485996 1.339880 0.000000 5 C 2.529792 2.831124 2.354037 1.342164 0.000000 6 C 1.509036 2.525885 2.822966 2.373502 1.342452 7 H 2.229961 3.540150 3.923840 3.350881 2.108828 8 H 3.508587 3.932428 3.331016 2.099304 1.104252 9 H 4.068489 3.489453 2.103239 1.104113 2.109343 10 H 3.680775 2.298066 1.102927 2.124814 3.349521 11 Br 3.059795 1.913600 3.006705 4.163023 4.640413 12 N 1.516154 2.575140 3.593617 3.946111 3.508687 13 O 2.399193 2.603549 3.461581 4.134912 4.121932 14 O 2.505055 3.874346 4.881198 5.017565 4.280053 15 H 1.115745 2.217715 3.484599 3.790067 3.269009 6 7 8 9 10 6 C 0.000000 7 H 1.104106 0.000000 8 H 2.098974 2.389086 0.000000 9 H 3.351453 4.217932 2.390928 0.000000 10 H 3.924997 5.024550 4.222644 2.426814 0.000000 11 Br 4.254045 5.148033 5.715010 5.014499 3.185400 12 N 2.487341 2.880928 4.382536 4.996062 4.473807 13 O 3.447304 4.079489 5.075531 5.087334 4.062194 14 O 3.088404 2.960235 4.937882 6.044303 5.821892 15 H 2.141517 2.522493 4.149099 4.873009 4.431941 11 12 13 14 15 11 Br 0.000000 12 N 3.815175 0.000000 13 O 3.597685 1.400000 0.000000 14 O 5.004195 1.400000 2.545223 0.000000 15 H 3.065751 2.158322 3.160266 2.741796 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906009 -0.336701 -0.585552 2 6 0 0.341950 0.376300 0.114074 3 6 0 0.083056 1.735741 0.793373 4 6 0 -0.999820 2.443016 0.443487 5 6 0 -1.973163 1.943130 -0.333767 6 6 0 -1.978778 0.695955 -0.830455 7 1 0 -2.831260 0.377034 -1.455447 8 1 0 -2.827701 2.598808 -0.577129 9 1 0 -1.093096 3.479270 0.813004 10 1 0 0.854569 2.177327 1.446227 11 35 0 2.129236 -0.222483 -0.215972 12 7 0 -1.443138 -1.473876 0.261234 13 8 0 -0.753034 -1.553102 1.476751 14 8 0 -2.416393 -2.313718 -0.293239 15 1 0 -0.571796 -0.738477 -1.571334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2133412 0.7280214 0.5229266 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 734.8915503566 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 383 RedAO= T EigKep= 6.72D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3010.49217841 A.U. after 19 cycles NFock= 19 Conv=0.80D-08 -V/T= 2.0023 ********************************************************************** 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) 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 -- -485.60730 -63.59391 -57.41457 -57.41241 -57.41154 Alpha occ. eigenvalues -- -19.86911 -19.86582 -15.18178 -10.90684 -10.84903 Alpha occ. eigenvalues -- -10.78674 -10.78620 -10.78369 -10.74961 -9.25740 Alpha occ. eigenvalues -- -7.08047 -7.07252 -7.06939 -3.11458 -3.11229 Alpha occ. eigenvalues -- -3.10937 -3.10200 -3.10177 -1.41266 -1.27828 Alpha occ. eigenvalues -- -1.19704 -1.12453 -1.10911 -1.04267 -0.98477 Alpha occ. eigenvalues -- -0.90661 -0.89171 -0.80738 -0.78440 -0.76813 Alpha occ. eigenvalues -- -0.76386 -0.72862 -0.71419 -0.68960 -0.68128 Alpha occ. eigenvalues -- -0.64691 -0.62181 -0.61979 -0.59348 -0.56351 Alpha occ. eigenvalues -- -0.55950 -0.55414 -0.53766 -0.50374 Alpha virt. eigenvalues -- -0.32508 -0.26236 -0.20864 -0.17607 -0.10049 Alpha virt. eigenvalues -- -0.08818 -0.07558 -0.05770 -0.05466 -0.03829 Alpha virt. eigenvalues -- -0.02649 -0.00001 0.01058 0.03383 0.06087 Alpha virt. eigenvalues -- 0.07270 0.08899 0.10029 0.10668 0.10833 Alpha virt. eigenvalues -- 0.11555 0.13382 0.14309 0.14465 0.15156 Alpha virt. eigenvalues -- 0.16518 0.16747 0.17815 0.19098 0.19962 Alpha virt. eigenvalues -- 0.20683 0.22638 0.23524 0.24892 0.27414 Alpha virt. eigenvalues -- 0.27507 0.28543 0.29497 0.30334 0.31884 Alpha virt. eigenvalues -- 0.32466 0.32866 0.35223 0.35778 0.36764 Alpha virt. eigenvalues -- 0.39068 0.39647 0.41296 0.42514 0.43891 Alpha virt. eigenvalues -- 0.44862 0.44982 0.47598 0.48524 0.49746 Alpha virt. eigenvalues -- 0.51490 0.53032 0.53885 0.54428 0.56014 Alpha virt. eigenvalues -- 0.57122 0.59252 0.61878 0.63212 0.63614 Alpha virt. eigenvalues -- 0.65031 0.67169 0.67659 0.68740 0.70965 Alpha virt. eigenvalues -- 0.72953 0.75933 0.76415 0.78281 0.80699 Alpha virt. eigenvalues -- 0.82865 0.85485 0.87141 0.87355 0.88228 Alpha virt. eigenvalues -- 0.89249 0.90471 0.93603 0.95269 0.96742 Alpha virt. eigenvalues -- 0.97134 0.99660 1.00582 1.02095 1.03709 Alpha virt. eigenvalues -- 1.05346 1.06272 1.08428 1.08821 1.13080 Alpha virt. eigenvalues -- 1.13925 1.16079 1.17518 1.19610 1.20552 Alpha virt. eigenvalues -- 1.23071 1.24345 1.26522 1.27760 1.28098 Alpha virt. eigenvalues -- 1.28807 1.30615 1.32516 1.33219 1.33747 Alpha virt. eigenvalues -- 1.34674 1.35495 1.37112 1.37965 1.39304 Alpha virt. eigenvalues -- 1.42289 1.44130 1.45764 1.48056 1.49243 Alpha virt. eigenvalues -- 1.51237 1.53653 1.56364 1.57206 1.60863 Alpha virt. eigenvalues -- 1.61715 1.63062 1.64123 1.65279 1.67934 Alpha virt. eigenvalues -- 1.73123 1.74646 1.76608 1.77724 1.80469 Alpha virt. eigenvalues -- 1.83599 1.86057 1.88139 1.90850 1.92244 Alpha virt. eigenvalues -- 1.96292 1.98002 1.99913 2.01936 2.04191 Alpha virt. eigenvalues -- 2.05257 2.05770 2.06779 2.08949 2.11220 Alpha virt. eigenvalues -- 2.15164 2.18689 2.21009 2.22400 2.23508 Alpha virt. eigenvalues -- 2.26490 2.30053 2.32076 2.32803 2.36533 Alpha virt. eigenvalues -- 2.40860 2.42057 2.45904 2.47500 2.47942 Alpha virt. eigenvalues -- 2.49606 2.50866 2.51854 2.52771 2.55253 Alpha virt. eigenvalues -- 2.56923 2.59038 2.60293 2.61193 2.63138 Alpha virt. eigenvalues -- 2.66452 2.67231 2.69369 2.71142 2.72266 Alpha virt. eigenvalues -- 2.75006 2.75427 2.78477 2.78595 2.80429 Alpha virt. eigenvalues -- 2.82704 2.84142 2.86025 2.86733 2.88702 Alpha virt. eigenvalues -- 2.90040 2.90267 2.91224 2.94574 2.96859 Alpha virt. eigenvalues -- 2.98437 3.00054 3.01503 3.03471 3.04064 Alpha virt. eigenvalues -- 3.05577 3.07060 3.09551 3.10088 3.12941 Alpha virt. eigenvalues -- 3.13382 3.14938 3.18373 3.20067 3.21792 Alpha virt. eigenvalues -- 3.24847 3.26079 3.27157 3.31749 3.34743 Alpha virt. eigenvalues -- 3.34984 3.36914 3.39429 3.41126 3.42659 Alpha virt. eigenvalues -- 3.46067 3.46451 3.48400 3.49550 3.51458 Alpha virt. eigenvalues -- 3.52720 3.54876 3.55444 3.57182 3.58996 Alpha virt. eigenvalues -- 3.60302 3.61649 3.64224 3.65728 3.67636 Alpha virt. eigenvalues -- 3.68644 3.69243 3.71191 3.74126 3.76329 Alpha virt. eigenvalues -- 3.76628 3.76864 3.79497 3.82471 3.83999 Alpha virt. eigenvalues -- 3.86852 3.89211 3.90613 3.91244 3.92380 Alpha virt. eigenvalues -- 3.94427 3.95897 3.97445 4.00475 4.01961 Alpha virt. eigenvalues -- 4.02921 4.06232 4.07451 4.12057 4.13686 Alpha virt. eigenvalues -- 4.15334 4.18368 4.25106 4.28647 4.29292 Alpha virt. eigenvalues -- 4.32807 4.34085 4.37290 4.39097 4.42261 Alpha virt. eigenvalues -- 4.43190 4.49332 4.50777 4.53206 4.54946 Alpha virt. eigenvalues -- 4.56918 4.60141 4.62154 4.64845 4.65812 Alpha virt. eigenvalues -- 4.70539 4.73439 4.76238 4.80145 4.81661 Alpha virt. eigenvalues -- 4.86716 4.89311 4.90910 4.96042 4.98981 Alpha virt. eigenvalues -- 4.99917 5.00142 5.00383 5.01788 5.04330 Alpha virt. eigenvalues -- 5.06412 5.10405 5.11872 5.16289 5.17411 Alpha virt. eigenvalues -- 5.19534 5.29966 5.32744 5.35992 5.43030 Alpha virt. eigenvalues -- 5.48058 5.53724 5.60441 5.69103 5.76195 Alpha virt. eigenvalues -- 5.86465 5.94496 6.04410 6.10525 6.12364 Alpha virt. eigenvalues -- 6.13342 6.14931 6.17231 6.17959 6.49118 Alpha virt. eigenvalues -- 6.50454 6.57021 6.64246 6.65950 7.10418 Alpha virt. eigenvalues -- 7.77061 8.78148 9.40262 9.81025 10.16336 Alpha virt. eigenvalues -- 11.57574 12.34686 13.11366 14.94728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268019 0.215132 -0.042401 0.002061 -0.057993 0.252508 2 C 0.215132 5.181958 0.331769 -0.010449 -0.036501 -0.026743 3 C -0.042401 0.331769 5.078308 0.443265 -0.036093 -0.033157 4 C 0.002061 -0.010449 0.443265 4.822205 0.364032 -0.046743 5 C -0.057993 -0.036501 -0.036093 0.364032 4.963584 0.498601 6 C 0.252508 -0.026743 -0.033157 -0.046743 0.498601 5.096294 7 H -0.027672 0.005721 -0.001644 0.005260 -0.035278 0.407896 8 H 0.004510 -0.000869 0.005839 -0.043637 0.428491 -0.036056 9 H -0.000940 0.005107 -0.042157 0.429486 -0.045412 0.005857 10 H 0.002961 -0.027901 0.422181 -0.038005 0.005740 -0.001122 11 Br -0.045985 0.380985 -0.058725 0.000803 0.000682 0.003416 12 N 0.184486 -0.024975 0.001517 -0.002682 0.008048 -0.031405 13 O -0.062260 0.020021 0.002326 -0.000573 0.000541 0.000149 14 O -0.032566 0.005563 0.000058 -0.000021 0.001180 0.003235 15 H 0.417833 -0.031215 0.005973 -0.003872 0.003905 -0.043745 7 8 9 10 11 12 1 C -0.027672 0.004510 -0.000940 0.002961 -0.045985 0.184486 2 C 0.005721 -0.000869 0.005107 -0.027901 0.380985 -0.024975 3 C -0.001644 0.005839 -0.042157 0.422181 -0.058725 0.001517 4 C 0.005260 -0.043637 0.429486 -0.038005 0.000803 -0.002682 5 C -0.035278 0.428491 -0.045412 0.005740 0.000682 0.008048 6 C 0.407896 -0.036056 0.005857 -0.001122 0.003416 -0.031405 7 H 0.442868 -0.006404 -0.000085 0.000015 -0.000154 -0.002770 8 H -0.006404 0.494439 -0.007257 -0.000116 0.000030 0.000016 9 H -0.000085 -0.007257 0.484383 -0.006201 -0.000158 0.000000 10 H 0.000015 -0.000116 -0.006201 0.453945 -0.002491 -0.000078 11 Br -0.000154 0.000030 -0.000158 -0.002491 34.451745 -0.000257 12 N -0.002770 0.000016 0.000000 -0.000078 -0.000257 5.889693 13 O 0.000167 0.000011 -0.000002 0.000095 -0.002628 0.339122 14 O 0.004678 -0.000006 0.000000 0.000003 -0.000019 0.354584 15 H -0.003478 -0.000023 0.000014 0.000015 -0.000215 -0.015875 13 14 15 1 C -0.062260 -0.032566 0.417833 2 C 0.020021 0.005563 -0.031215 3 C 0.002326 0.000058 0.005973 4 C -0.000573 -0.000021 -0.003872 5 C 0.000541 0.001180 0.003905 6 C 0.000149 0.003235 -0.043745 7 H 0.000167 0.004678 -0.003478 8 H 0.000011 -0.000006 -0.000023 9 H -0.000002 0.000000 0.000014 10 H 0.000095 0.000003 0.000015 11 Br -0.002628 -0.000019 -0.000215 12 N 0.339122 0.354584 -0.015875 13 O 7.959728 -0.038185 0.000339 14 O -0.038185 7.885202 -0.001074 15 H 0.000339 -0.001074 0.407723 Mulliken charges: 1 1 C -0.077692 2 C 0.012396 3 C -0.077060 4 C 0.078869 5 C -0.063526 6 C -0.048985 7 H 0.210879 8 H 0.161033 9 H 0.177366 10 H 0.190960 11 Br 0.272971 12 N 0.300576 13 O -0.218851 14 O -0.182631 15 H 0.263695 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.186002 2 C 0.012396 3 C 0.113901 4 C 0.256235 5 C 0.097507 6 C 0.161895 11 Br 0.272971 12 N 0.300576 13 O -0.218851 14 O -0.182631 Electronic spatial extent (au): = 2000.2057 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8769 Y= 6.5220 Z= -2.0015 Tot= 6.8783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.6948 YY= -52.9803 ZZ= -63.9209 XY= -11.2251 XZ= 4.1088 YZ= 6.2649 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8372 YY= 2.5517 ZZ= -8.3889 XY= -11.2251 XZ= 4.1088 YZ= 6.2649 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 60.7459 YYY= 39.0455 ZZZ= -9.0120 XYY= 5.8989 XXY= 13.7544 XXZ= -14.1365 XZZ= 17.5973 YZZ= -0.9936 YYZ= 8.0403 XYZ= 2.2318 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1019.5196 YYYY= -735.2182 ZZZZ= -227.3680 XXXY= -69.8824 XXXZ= 7.0115 YYYX= -79.3246 YYYZ= 43.3874 ZZZX= -2.9165 ZZZY= 11.9202 XXYY= -306.7709 XXZZ= -217.4724 YYZZ= -178.1026 XXYZ= -6.4019 YYXZ= -0.3844 ZZXY= 0.4878 N-N= 7.348915503566D+02 E-N=-8.621182291008D+03 KE= 3.003730653369D+03 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001230378 -0.016751365 0.028655554 2 6 0.043684118 -0.003630812 0.022516999 3 6 -0.100519005 0.010720415 0.009543115 4 6 0.026021188 0.012410738 0.060969284 5 6 0.016423165 -0.025212240 -0.090673873 6 6 0.002920786 0.003362440 -0.026285187 7 1 -0.004043221 0.008081494 0.011790242 8 1 -0.013591861 0.002994767 0.003844577 9 1 -0.011510458 0.003323337 -0.004502007 10 1 -0.008373740 -0.004717553 -0.013937924 11 35 0.039561815 0.016814849 -0.026191366 12 7 -0.043106849 0.086456504 -0.026246304 13 8 0.015257091 -0.095037465 -0.124034103 14 8 0.029951180 -0.012337117 0.172025133 15 1 0.006095412 0.013522008 0.002525859 ------------------------------------------------------------------- Cartesian Forces: Max 0.172025133 RMS 0.046471260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.174999868 RMS 0.033260551 Search for a local minimum. Step number 1 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00282 0.00290 0.00684 0.01507 Eigenvalues --- 0.01547 0.01644 0.02719 0.02852 0.02870 Eigenvalues --- 0.05398 0.05787 0.06615 0.15079 0.15820 Eigenvalues --- 0.15999 0.16000 0.16000 0.17602 0.19568 Eigenvalues --- 0.21973 0.22409 0.23789 0.24188 0.25000 Eigenvalues --- 0.25000 0.27904 0.30740 0.30761 0.31999 Eigenvalues --- 0.33216 0.33231 0.33232 0.33361 0.45621 Eigenvalues --- 0.45621 0.53363 0.54100 0.56878 RFO step: Lambda=-1.47775287D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.573 Iteration 1 RMS(Cart)= 0.05250709 RMS(Int)= 0.00063459 Iteration 2 RMS(Cart)= 0.00080538 RMS(Int)= 0.00017600 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00017600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02076 -0.03289 0.00000 -0.05425 -0.05408 2.96668 R2 2.85167 -0.00389 0.00000 -0.00779 -0.00753 2.84413 R3 2.86511 -0.02737 0.00000 -0.03445 -0.03445 2.83067 R4 2.10845 -0.01382 0.00000 -0.01692 -0.01692 2.09153 R5 2.91322 -0.08829 0.00000 -0.11869 -0.11881 2.79441 R6 3.61618 -0.04983 0.00000 -0.08816 -0.08816 3.52802 R7 2.53201 0.03373 0.00000 0.02925 0.02898 2.56099 R8 2.08423 -0.01498 0.00000 -0.01782 -0.01782 2.06640 R9 2.53632 0.08328 0.00000 0.06994 0.06976 2.60609 R10 2.08647 -0.01255 0.00000 -0.01497 -0.01497 2.07150 R11 2.53687 -0.00882 0.00000 -0.00595 -0.00587 2.53100 R12 2.08673 -0.01410 0.00000 -0.01683 -0.01683 2.06990 R13 2.08646 -0.01337 0.00000 -0.01595 -0.01595 2.07051 R14 2.64562 -0.15651 0.00000 -0.14846 -0.14846 2.49716 R15 2.64562 -0.17500 0.00000 -0.16599 -0.16599 2.47962 A1 1.89736 0.02472 0.00000 0.03504 0.03529 1.93265 A2 1.94624 -0.01690 0.00000 -0.02576 -0.02570 1.92053 A3 1.88963 0.00011 0.00000 0.00381 0.00325 1.89288 A4 1.93056 -0.00720 0.00000 -0.01263 -0.01264 1.91792 A5 1.89228 -0.00294 0.00000 0.00423 0.00394 1.89622 A6 1.90656 0.00268 0.00000 -0.00352 -0.00349 1.90306 A7 2.04326 0.02212 0.00000 0.02450 0.02463 2.06790 A8 2.11076 -0.01376 0.00000 -0.01470 -0.01483 2.09594 A9 2.10457 -0.00698 0.00000 -0.00624 -0.00639 2.09817 A10 2.07847 -0.00544 0.00000 -0.00713 -0.00757 2.07091 A11 2.09027 -0.00481 0.00000 -0.01025 -0.01006 2.08021 A12 2.10432 0.01070 0.00000 0.01838 0.01859 2.12290 A13 2.14209 -0.00155 0.00000 0.00737 0.00695 2.14904 A14 2.06724 -0.00160 0.00000 -0.00810 -0.00789 2.05935 A15 2.07385 0.00315 0.00000 0.00073 0.00094 2.07479 A16 2.16918 -0.02229 0.00000 -0.02765 -0.02772 2.14147 A17 2.05747 0.01410 0.00000 0.01932 0.01935 2.07682 A18 2.05653 0.00819 0.00000 0.00832 0.00835 2.06487 A19 2.18063 -0.01503 0.00000 -0.02668 -0.02630 2.15433 A20 2.02984 0.00292 0.00000 0.00479 0.00460 2.03443 A21 2.07261 0.01211 0.00000 0.02187 0.02168 2.09428 A22 1.93128 0.01910 0.00000 0.02791 0.02782 1.95910 A23 2.06579 -0.00543 0.00000 -0.00743 -0.00751 2.05827 A24 2.28180 -0.01309 0.00000 -0.01845 -0.01854 2.26326 D1 0.33207 -0.00129 0.00000 -0.00905 -0.00948 0.32259 D2 -2.57441 -0.00702 0.00000 -0.02517 -0.02547 -2.59988 D3 -1.80089 0.00191 0.00000 -0.00029 -0.00031 -1.80121 D4 1.57582 -0.00382 0.00000 -0.01640 -0.01631 1.55951 D5 2.38437 0.00886 0.00000 0.01735 0.01732 2.40169 D6 -0.52211 0.00313 0.00000 0.00123 0.00132 -0.52079 D7 -0.18403 0.00937 0.00000 0.01783 0.01781 -0.16622 D8 2.97418 0.00873 0.00000 0.01930 0.01937 2.99354 D9 1.95842 0.00009 0.00000 0.00085 0.00070 1.95912 D10 -1.16657 -0.00055 0.00000 0.00232 0.00226 -1.16431 D11 -2.23464 -0.00277 0.00000 -0.00839 -0.00866 -2.24330 D12 0.92356 -0.00341 0.00000 -0.00692 -0.00709 0.91647 D13 0.06107 0.01029 0.00000 0.01978 0.01999 0.08106 D14 -2.99137 0.00505 0.00000 -0.00015 0.00006 -2.99132 D15 -2.05265 -0.00473 0.00000 0.00138 0.00116 -2.05148 D16 1.17809 -0.00996 0.00000 -0.01854 -0.01877 1.15932 D17 2.14901 0.00160 0.00000 0.00610 0.00612 2.15512 D18 -0.90344 -0.00363 0.00000 -0.01383 -0.01381 -0.91726 D19 -0.34976 0.00564 0.00000 0.01430 0.01417 -0.33559 D20 2.94341 0.00132 0.00000 0.00522 0.00527 2.94868 D21 2.55760 0.01036 0.00000 0.02913 0.02899 2.58660 D22 -0.43242 0.00604 0.00000 0.02005 0.02010 -0.41232 D23 0.16848 -0.00225 0.00000 -0.00638 -0.00628 0.16220 D24 -2.97497 -0.00302 0.00000 -0.00676 -0.00664 -2.98161 D25 -3.12594 0.00070 0.00000 0.00020 0.00022 -3.12572 D26 0.01380 -0.00006 0.00000 -0.00018 -0.00014 0.01366 D27 0.01088 -0.00120 0.00000 0.00080 0.00095 0.01183 D28 -3.13576 -0.00147 0.00000 -0.00217 -0.00213 -3.13789 D29 -3.12886 -0.00043 0.00000 0.00119 0.00133 -3.12753 D30 0.00769 -0.00069 0.00000 -0.00177 -0.00175 0.00594 D31 0.00965 -0.00275 0.00000 -0.00779 -0.00780 0.00185 D32 3.13426 -0.00218 0.00000 -0.00946 -0.00958 3.12468 D33 -3.12690 -0.00250 0.00000 -0.00486 -0.00477 -3.13167 D34 -0.00229 -0.00193 0.00000 -0.00652 -0.00655 -0.00884 Item Value Threshold Converged? Maximum Force 0.175000 0.000450 NO RMS Force 0.033261 0.000300 NO Maximum Displacement 0.256190 0.001800 NO RMS Displacement 0.052587 0.001200 NO Predicted change in Energy=-6.742236D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020333 -0.016618 0.019194 2 6 0 0.025504 0.001926 1.588976 3 6 0 1.327586 0.010259 2.289817 4 6 0 2.432056 -0.389355 1.613753 5 6 0 2.439386 -0.627132 0.255344 6 6 0 1.353568 -0.469119 -0.512693 7 1 0 1.413374 -0.655461 -1.590738 8 1 0 3.370409 -0.951601 -0.221831 9 1 0 3.360597 -0.526009 2.180117 10 1 0 1.353037 0.206004 3.365348 11 35 0 -1.548146 -0.338135 2.534216 12 7 0 -0.302795 1.347278 -0.509156 13 8 0 -0.405945 2.245619 0.454456 14 8 0 -0.518185 1.472188 -1.797475 15 1 0 -0.756154 -0.728556 -0.320209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.569899 0.000000 3 C 2.620183 1.478738 0.000000 4 C 2.915125 2.438279 1.355215 0.000000 5 C 2.506055 2.828624 2.404464 1.379081 0.000000 6 C 1.505050 2.530345 2.843333 2.385639 1.339347 7 H 2.222738 3.531135 3.938179 3.373023 2.112232 8 H 3.486445 3.921304 3.377378 2.136819 1.095345 9 H 4.010789 3.427974 2.105410 1.096190 2.136260 10 H 3.608657 2.226991 1.093494 2.141686 3.397998 11 Br 2.981415 1.866949 2.907051 4.085571 4.601868 12 N 1.497925 2.513942 3.504285 3.873247 3.464436 13 O 2.342837 2.550968 3.372019 4.042438 4.048241 14 O 2.409737 3.731664 4.716998 4.879113 4.167546 15 H 1.106789 2.188511 3.420535 3.744323 3.248543 6 7 8 9 10 6 C 0.000000 7 H 1.095664 0.000000 8 H 2.094048 2.406573 0.000000 9 H 3.358963 4.245914 2.439381 0.000000 10 H 3.936368 5.030760 4.275242 2.443545 0.000000 11 Br 4.209603 5.087882 5.671360 4.925083 3.066551 12 N 2.458221 2.850617 4.342791 4.915469 4.365325 13 O 3.376547 3.988610 4.994040 4.984643 3.965771 14 O 2.987105 2.881068 4.845469 5.904150 5.635551 15 H 2.134311 2.515241 4.133758 4.820819 4.348037 11 12 13 14 15 11 Br 0.000000 12 N 3.695082 0.000000 13 O 3.507964 1.321441 0.000000 14 O 4.806417 1.312160 2.383693 0.000000 15 H 2.987879 2.133148 3.093295 2.661243 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871441 -0.341900 -0.587593 2 6 0 0.328904 0.392506 0.108398 3 6 0 0.070754 1.683187 0.782316 4 6 0 -1.048419 2.374261 0.456009 5 6 0 -2.052522 1.853682 -0.333067 6 6 0 -2.009535 0.611880 -0.832998 7 1 0 -2.839827 0.237606 -1.442109 8 1 0 -2.926984 2.473971 -0.557425 9 1 0 -1.154418 3.394329 0.843123 10 1 0 0.845254 2.114929 1.422221 11 35 0 2.081205 -0.165071 -0.214166 12 7 0 -1.337571 -1.483355 0.263043 13 8 0 -0.703099 -1.536090 1.421002 14 8 0 -2.220137 -2.309603 -0.247009 15 1 0 -0.523746 -0.736005 -1.561642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2698977 0.7637837 0.5482955 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 751.3208436276 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 383 RedAO= T EigKep= 6.29D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567396/Gau-13276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.000191 -0.001895 -0.015783 Ang= 1.82 deg. ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3010.56603008 A.U. after 17 cycles NFock= 17 Conv=0.56D-08 -V/T= 2.0021 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004145689 -0.022125841 0.027042468 2 6 0.036885216 -0.005419887 0.014020174 3 6 -0.072625886 0.006538974 -0.001388451 4 6 0.016113320 0.010251025 0.031460615 5 6 0.012398224 -0.016104161 -0.048908571 6 6 0.000472260 0.003575072 -0.016936662 7 1 -0.002647358 0.006288313 0.007046696 8 1 -0.008145636 0.001691881 0.004098524 9 1 -0.006715989 0.001670918 -0.003585577 10 1 -0.003381501 -0.004905819 -0.008020129 11 35 0.022915368 0.013079792 -0.016259771 12 7 -0.037427986 0.076464875 -0.026670607 13 8 0.009593931 -0.071631239 -0.095224453 14 8 0.025144322 -0.009167257 0.132774544 15 1 0.003276026 0.009793353 0.000551200 ------------------------------------------------------------------- Cartesian Forces: Max 0.132774544 RMS 0.034835695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.135362755 RMS 0.024250999 Search for a local minimum. Step number 2 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.39D-02 DEPred=-6.74D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D-01 9.2372D-01 Trust test= 1.10D+00 RLast= 3.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00260 0.00282 0.00647 0.01503 Eigenvalues --- 0.01560 0.01634 0.02712 0.02852 0.02870 Eigenvalues --- 0.05276 0.06014 0.06525 0.15412 0.15850 Eigenvalues --- 0.15944 0.16000 0.16021 0.18216 0.19842 Eigenvalues --- 0.20955 0.22011 0.22650 0.24219 0.24377 Eigenvalues --- 0.25001 0.26147 0.30612 0.31504 0.32180 Eigenvalues --- 0.32961 0.33231 0.33244 0.33329 0.33741 Eigenvalues --- 0.45637 0.53999 0.55324 0.58690 RFO step: Lambda=-1.58869202D-02 EMin= 2.30003874D-03 Quartic linear search produced a step of 1.49901. Iteration 1 RMS(Cart)= 0.05637881 RMS(Int)= 0.02304422 Iteration 2 RMS(Cart)= 0.02268279 RMS(Int)= 0.00047396 Iteration 3 RMS(Cart)= 0.00010343 RMS(Int)= 0.00046721 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00046721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96668 -0.02538 -0.08106 -0.00776 -0.08832 2.87836 R2 2.84413 -0.00215 -0.01129 0.00705 -0.00351 2.84062 R3 2.83067 -0.00722 -0.05164 0.09104 0.03941 2.87007 R4 2.09153 -0.00876 -0.02537 0.00585 -0.01952 2.07201 R5 2.79441 -0.06337 -0.17809 -0.00769 -0.18595 2.60846 R6 3.52802 -0.02993 -0.13215 0.10237 -0.02978 3.49824 R7 2.56099 0.02043 0.04344 -0.00605 0.03663 2.59762 R8 2.06640 -0.00885 -0.02672 0.01029 -0.01643 2.04997 R9 2.60609 0.04321 0.10458 -0.04482 0.05918 2.66527 R10 2.07150 -0.00775 -0.02245 0.00627 -0.01617 2.05532 R11 2.53100 -0.00383 -0.00879 0.00670 -0.00193 2.52907 R12 2.06990 -0.00921 -0.02523 0.00347 -0.02176 2.04814 R13 2.07051 -0.00815 -0.02391 0.00746 -0.01645 2.05405 R14 2.49716 -0.11889 -0.22254 -0.08480 -0.30734 2.18982 R15 2.47962 -0.13536 -0.24883 -0.10764 -0.35647 2.12315 A1 1.93265 0.01547 0.05289 -0.02480 0.02892 1.96157 A2 1.92053 -0.00916 -0.03853 0.04832 0.00971 1.93024 A3 1.89288 0.00012 0.00487 -0.00190 0.00215 1.89503 A4 1.91792 -0.00564 -0.01895 0.00273 -0.01647 1.90144 A5 1.89622 -0.00085 0.00590 -0.01571 -0.01089 1.88533 A6 1.90306 0.00005 -0.00524 -0.00943 -0.01474 1.88832 A7 2.06790 0.01403 0.03693 -0.00563 0.03123 2.09912 A8 2.09594 -0.01033 -0.02222 -0.00853 -0.03194 2.06400 A9 2.09817 -0.00257 -0.00959 0.02190 0.01141 2.10958 A10 2.07091 -0.00204 -0.01134 0.01919 0.00710 2.07801 A11 2.08021 -0.00182 -0.01508 0.03138 0.01657 2.09678 A12 2.12290 0.00415 0.02786 -0.05313 -0.02487 2.09804 A13 2.14904 -0.00101 0.01042 -0.01449 -0.00524 2.14380 A14 2.05935 -0.00012 -0.01183 0.02433 0.01303 2.07238 A15 2.07479 0.00113 0.00141 -0.00981 -0.00786 2.06693 A16 2.14147 -0.01500 -0.04155 0.00105 -0.04070 2.10076 A17 2.07682 0.00760 0.02901 -0.03128 -0.00217 2.07465 A18 2.06487 0.00739 0.01251 0.03027 0.04288 2.10776 A19 2.15433 -0.00976 -0.03943 0.01509 -0.02325 2.13107 A20 2.03443 0.00134 0.00689 -0.00752 -0.00117 2.03326 A21 2.09428 0.00842 0.03249 -0.00749 0.02445 2.11874 A22 1.95910 0.01789 0.04171 0.03921 0.08050 2.03960 A23 2.05827 -0.00479 -0.01126 -0.00816 -0.01983 2.03844 A24 2.26326 -0.01266 -0.02778 -0.03045 -0.05865 2.20462 D1 0.32259 -0.00175 -0.01421 0.03220 0.01750 0.34010 D2 -2.59988 -0.00726 -0.03818 -0.01008 -0.04793 -2.64781 D3 -1.80121 0.00123 -0.00047 0.01281 0.01202 -1.78918 D4 1.55951 -0.00428 -0.02445 -0.02946 -0.05341 1.50610 D5 2.40169 0.00647 0.02596 -0.00289 0.02296 2.42464 D6 -0.52079 0.00096 0.00198 -0.04517 -0.04247 -0.56326 D7 -0.16622 0.00611 0.02669 -0.02991 -0.00309 -0.16931 D8 2.99354 0.00609 0.02904 -0.03444 -0.00526 2.98828 D9 1.95912 0.00104 0.00105 0.01627 0.01712 1.97624 D10 -1.16431 0.00102 0.00339 0.01173 0.01495 -1.14935 D11 -2.24330 -0.00273 -0.01297 -0.00307 -0.01621 -2.25951 D12 0.91647 -0.00274 -0.01063 -0.00761 -0.01839 0.89808 D13 0.08106 0.00746 0.02996 0.00378 0.03423 0.11530 D14 -2.99132 0.00210 0.00009 -0.00297 -0.00240 -2.99371 D15 -2.05148 -0.00217 0.00175 0.00126 0.00256 -2.04892 D16 1.15932 -0.00752 -0.02813 -0.00549 -0.03407 1.12525 D17 2.15512 0.00218 0.00917 0.02448 0.03361 2.18873 D18 -0.91726 -0.00317 -0.02071 0.01773 -0.00302 -0.92028 D19 -0.33559 0.00407 0.02124 -0.02858 -0.00766 -0.34325 D20 2.94868 0.00144 0.00790 -0.00425 0.00351 2.95219 D21 2.58660 0.00859 0.04346 0.00980 0.05400 2.64060 D22 -0.41232 0.00596 0.03012 0.03414 0.06517 -0.34715 D23 0.16220 -0.00207 -0.00942 0.00513 -0.00405 0.15814 D24 -2.98161 -0.00199 -0.00996 0.02138 0.01159 -2.97002 D25 -3.12572 0.00010 0.00033 -0.01242 -0.01169 -3.13741 D26 0.01366 0.00018 -0.00021 0.00383 0.00395 0.01761 D27 0.01183 -0.00008 0.00143 0.00427 0.00581 0.01763 D28 -3.13789 -0.00050 -0.00319 0.01050 0.00721 -3.13068 D29 -3.12753 -0.00016 0.00199 -0.01216 -0.00982 -3.13735 D30 0.00594 -0.00058 -0.00263 -0.00593 -0.00841 -0.00248 D31 0.00185 -0.00188 -0.01169 0.01221 0.00040 0.00225 D32 3.12468 -0.00194 -0.01436 0.01691 0.00239 3.12707 D33 -3.13167 -0.00147 -0.00715 0.00629 -0.00082 -3.13249 D34 -0.00884 -0.00153 -0.00982 0.01099 0.00117 -0.00767 Item Value Threshold Converged? Maximum Force 0.135363 0.000450 NO RMS Force 0.024251 0.000300 NO Maximum Displacement 0.417740 0.001800 NO RMS Displacement 0.072135 0.001200 NO Predicted change in Energy=-7.668099D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044202 -0.025398 0.062067 2 6 0 0.067578 -0.019653 1.585038 3 6 0 1.270021 0.006157 2.262381 4 6 0 2.414737 -0.378248 1.605582 5 6 0 2.454161 -0.622865 0.217119 6 6 0 1.354317 -0.465615 -0.529032 7 1 0 1.369034 -0.636556 -1.602363 8 1 0 3.389897 -0.933214 -0.233176 9 1 0 3.327942 -0.512016 2.180997 10 1 0 1.288914 0.186904 3.331849 11 35 0 -1.524952 -0.297250 2.487087 12 7 0 -0.298996 1.354270 -0.472177 13 8 0 -0.372106 2.212586 0.302919 14 8 0 -0.489064 1.436933 -1.576417 15 1 0 -0.731059 -0.724750 -0.272755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523161 0.000000 3 C 2.518930 1.380336 0.000000 4 C 2.850680 2.374483 1.374601 0.000000 5 C 2.487752 2.816176 2.445599 1.410398 0.000000 6 C 1.503194 2.514731 2.832254 2.385099 1.338329 7 H 2.213373 3.497697 3.919072 3.383951 2.118537 8 H 3.479220 3.895934 3.406479 2.154056 1.083829 9 H 3.938224 3.350755 2.123715 1.087630 2.152347 10 H 3.505118 2.141419 1.084798 2.137024 3.422728 11 Br 2.901184 1.851189 2.820358 4.037915 4.592615 12 N 1.518778 2.500835 3.428853 3.831846 3.458911 13 O 2.289082 2.611521 3.377041 4.021921 4.004364 14 O 2.259959 3.525095 4.458461 4.674619 4.015235 15 H 1.096462 2.141583 3.311413 3.680250 3.224280 6 7 8 9 10 6 C 0.000000 7 H 1.086958 0.000000 8 H 2.109447 2.458977 0.000000 9 H 3.352850 4.262235 2.451424 0.000000 10 H 3.916179 5.003094 4.286980 2.443477 0.000000 11 Br 4.173189 5.021342 5.653320 4.867278 2.977561 12 N 2.459403 2.832496 4.347141 4.865905 4.284252 13 O 3.293242 3.844383 4.933166 4.963970 4.004597 14 O 2.848642 2.784341 4.740067 5.699658 5.367947 15 H 2.116984 2.487173 4.126416 4.747804 4.231379 11 12 13 14 15 11 Br 0.000000 12 N 3.603849 0.000000 13 O 3.521210 1.158803 0.000000 14 O 4.537898 1.123524 2.036472 0.000000 15 H 2.903402 2.132785 3.014662 2.535936 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815601 -0.332206 -0.582961 2 6 0 0.300543 0.446371 0.101190 3 6 0 0.020872 1.621353 0.769418 4 6 0 -1.145056 2.290917 0.483370 5 6 0 -2.162166 1.743783 -0.326169 6 6 0 -2.030550 0.514907 -0.839651 7 1 0 -2.809622 0.071751 -1.454580 8 1 0 -3.051505 2.332667 -0.518461 9 1 0 -1.286602 3.290703 0.887514 10 1 0 0.773668 2.081351 1.400677 11 35 0 2.048964 -0.084219 -0.196131 12 7 0 -1.219851 -1.533329 0.254039 13 8 0 -0.738962 -1.625327 1.304328 14 8 0 -1.931408 -2.263362 -0.218236 15 1 0 -0.446025 -0.696734 -1.548757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3321220 0.8006495 0.5713802 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 771.7704630028 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 383 RedAO= T EigKep= 5.96D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567396/Gau-13276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999719 -0.006843 0.003751 -0.022372 Ang= -2.72 deg. ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3010.60208437 A.U. after 17 cycles NFock= 17 Conv=0.47D-08 -V/T= 2.0016 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014954553 -0.038432045 0.028090039 2 6 -0.004578983 -0.005178908 -0.007179995 3 6 -0.014010998 0.002160441 0.014312626 4 6 0.008570666 0.007386033 0.001560803 5 6 0.008739044 -0.007531628 -0.009298308 6 6 -0.007325942 0.006685557 -0.008776602 7 1 -0.000520830 0.004759864 0.001480173 8 1 -0.002642881 -0.000538595 0.000064425 9 1 -0.002373591 0.001386103 -0.000458309 10 1 -0.001432635 -0.004324173 -0.001613543 11 35 0.010557553 0.010557230 -0.007469274 12 7 0.009064553 -0.035192466 0.068798612 13 8 0.001223114 0.058152038 0.074774139 14 8 -0.018762513 -0.006970532 -0.152099855 15 1 -0.001461111 0.007081078 -0.002184931 ------------------------------------------------------------------- Cartesian Forces: Max 0.152099855 RMS 0.030725591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.152146421 RMS 0.021766495 Search for a local minimum. Step number 3 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.61D-02 DEPred=-7.67D-02 R= 4.70D-01 Trust test= 4.70D-01 RLast= 5.60D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00236 0.00258 0.00591 0.01466 Eigenvalues --- 0.01565 0.01602 0.02702 0.02852 0.02871 Eigenvalues --- 0.05075 0.06092 0.06533 0.15746 0.15981 Eigenvalues --- 0.15987 0.16003 0.16063 0.18226 0.19821 Eigenvalues --- 0.22004 0.22446 0.23305 0.24604 0.24834 Eigenvalues --- 0.25364 0.27314 0.30600 0.31685 0.32229 Eigenvalues --- 0.33219 0.33232 0.33304 0.33726 0.45209 Eigenvalues --- 0.53979 0.54657 0.58352 0.78323 RFO step: Lambda=-3.45227763D-02 EMin= 2.30012725D-03 Quartic linear search produced a step of -0.28013. Iteration 1 RMS(Cart)= 0.06930418 RMS(Int)= 0.01247774 Iteration 2 RMS(Cart)= 0.01424328 RMS(Int)= 0.00211705 Iteration 3 RMS(Cart)= 0.00022857 RMS(Int)= 0.00210376 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00210376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87836 -0.01252 0.02474 -0.09759 -0.07162 2.80673 R2 2.84062 -0.00450 0.00098 -0.01639 -0.01507 2.82555 R3 2.87007 0.01943 -0.01104 0.05340 0.04236 2.91243 R4 2.07201 -0.00281 0.00547 -0.01709 -0.01162 2.06039 R5 2.60846 -0.00487 0.05209 -0.12434 -0.07142 2.53704 R6 3.49824 -0.01431 0.00834 -0.09144 -0.08310 3.41515 R7 2.59762 0.01149 -0.01026 0.03159 0.02093 2.61854 R8 2.04997 -0.00234 0.00460 -0.01438 -0.00978 2.04019 R9 2.66527 0.01261 -0.01658 0.04471 0.02692 2.69219 R10 2.05532 -0.00241 0.00453 -0.01405 -0.00952 2.04580 R11 2.52907 0.00461 0.00054 0.00537 0.00505 2.53412 R12 2.04814 -0.00215 0.00610 -0.01641 -0.01031 2.03783 R13 2.05405 -0.00222 0.00461 -0.01395 -0.00934 2.04471 R14 2.18982 0.09301 0.08609 -0.00580 0.08029 2.27011 R15 2.12315 0.15215 0.09986 0.05679 0.15665 2.27980 A1 1.96157 0.00809 -0.00810 0.04941 0.04253 2.00411 A2 1.93024 -0.00210 -0.00272 -0.00626 -0.00885 1.92139 A3 1.89503 0.00064 -0.00060 0.02592 0.02285 1.91789 A4 1.90144 -0.00589 0.00462 -0.03842 -0.03436 1.86708 A5 1.88533 0.00191 0.00305 0.02584 0.02624 1.91156 A6 1.88832 -0.00289 0.00413 -0.05961 -0.05478 1.83354 A7 2.09912 0.00411 -0.00875 0.02769 0.01542 2.11454 A8 2.06400 -0.00401 0.00895 -0.01418 -0.01420 2.04980 A9 2.10958 0.00051 -0.00320 0.01946 0.00718 2.11677 A10 2.07801 -0.00434 -0.00199 -0.01120 -0.01140 2.06661 A11 2.09678 0.00118 -0.00464 0.01129 0.00568 2.10246 A12 2.09804 0.00346 0.00697 0.00081 0.00690 2.10493 A13 2.14380 0.00044 0.00147 0.01166 0.01277 2.15657 A14 2.07238 -0.00137 -0.00365 -0.00486 -0.00853 2.06385 A15 2.06693 0.00092 0.00220 -0.00719 -0.00497 2.06195 A16 2.10076 -0.00480 0.01140 -0.03406 -0.02354 2.07722 A17 2.07465 0.00356 0.00061 0.00850 0.00950 2.08415 A18 2.10776 0.00124 -0.01201 0.02548 0.01386 2.12161 A19 2.13107 -0.00214 0.00651 -0.03199 -0.02483 2.10624 A20 2.03326 -0.00055 0.00033 -0.00091 -0.00098 2.03228 A21 2.11874 0.00269 -0.00685 0.03262 0.02534 2.14408 A22 2.03960 -0.01218 -0.02255 0.01904 -0.00950 2.03010 A23 2.03844 -0.01429 0.00556 -0.04533 -0.04577 1.99267 A24 2.20462 0.02658 0.01643 0.03268 0.04302 2.24763 D1 0.34010 -0.00314 -0.00490 -0.02359 -0.02964 0.31046 D2 -2.64781 -0.00763 0.01343 -0.26522 -0.25165 -2.89946 D3 -1.78918 0.00029 -0.00337 -0.00418 -0.00835 -1.79753 D4 1.50610 -0.00420 0.01496 -0.24581 -0.23036 1.27574 D5 2.42464 0.00466 -0.00643 0.05633 0.04972 2.47436 D6 -0.56326 0.00017 0.01190 -0.18530 -0.17229 -0.73555 D7 -0.16931 0.00360 0.00087 0.02456 0.02564 -0.14368 D8 2.98828 0.00397 0.00147 0.04365 0.04537 3.03365 D9 1.97624 0.00218 -0.00480 0.02257 0.01764 1.99388 D10 -1.14935 0.00256 -0.00419 0.04165 0.03738 -1.11198 D11 -2.25951 -0.00340 0.00454 -0.05485 -0.05142 -2.31093 D12 0.89808 -0.00302 0.00515 -0.03576 -0.03169 0.86640 D13 0.11530 0.00416 -0.00959 0.12005 0.11096 0.22626 D14 -2.99371 0.00018 0.00067 -0.07932 -0.07748 -3.07120 D15 -2.04892 -0.00060 -0.00072 0.08830 0.08678 -1.96214 D16 1.12525 -0.00458 0.00954 -0.11106 -0.10166 1.02359 D17 2.18873 0.00195 -0.00941 0.11160 0.10150 2.29023 D18 -0.92028 -0.00203 0.00085 -0.08776 -0.08694 -1.00722 D19 -0.34325 0.00426 0.00215 0.04279 0.04447 -0.29878 D20 2.95219 0.00179 -0.00098 0.03612 0.03493 2.98712 D21 2.64060 0.00848 -0.01513 0.28785 0.27317 2.91376 D22 -0.34715 0.00601 -0.01826 0.28118 0.26363 -0.08352 D23 0.15814 -0.00230 0.00114 -0.04136 -0.03948 0.11867 D24 -2.97002 -0.00213 -0.00325 -0.00606 -0.00881 -2.97883 D25 -3.13741 -0.00004 0.00328 -0.03374 -0.03003 3.11574 D26 0.01761 0.00014 -0.00111 0.00156 0.00063 0.01824 D27 0.01763 0.00030 -0.00163 0.02780 0.02659 0.04422 D28 -3.13068 -0.00038 -0.00202 0.01408 0.01202 -3.11866 D29 -3.13735 0.00011 0.00275 -0.00739 -0.00408 -3.14143 D30 -0.00248 -0.00057 0.00236 -0.02111 -0.01864 -0.02112 D31 0.00225 -0.00195 -0.00011 -0.02181 -0.02220 -0.01994 D32 3.12707 -0.00237 -0.00067 -0.04216 -0.04351 3.08356 D33 -3.13249 -0.00127 0.00023 -0.00776 -0.00729 -3.13978 D34 -0.00767 -0.00169 -0.00033 -0.02811 -0.02860 -0.03627 Item Value Threshold Converged? Maximum Force 0.152146 0.000450 NO RMS Force 0.021766 0.000300 NO Maximum Displacement 0.473156 0.001800 NO RMS Displacement 0.081669 0.001200 NO Predicted change in Energy=-3.065978D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055450 -0.097331 0.103726 2 6 0 0.077608 -0.094264 1.588818 3 6 0 1.235848 -0.047074 2.266077 4 6 0 2.406072 -0.360437 1.593417 5 6 0 2.468981 -0.594855 0.189601 6 6 0 1.353590 -0.461399 -0.542772 7 1 0 1.341282 -0.572976 -1.618947 8 1 0 3.412941 -0.855300 -0.262055 9 1 0 3.314917 -0.472032 2.170955 10 1 0 1.238800 0.097910 3.335917 11 35 0 -1.512961 -0.046866 2.445485 12 7 0 -0.333744 1.297888 -0.422743 13 8 0 -0.315472 2.193353 0.377828 14 8 0 -0.449211 1.358802 -1.622077 15 1 0 -0.729478 -0.764131 -0.254111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485260 0.000000 3 C 2.464067 1.342545 0.000000 4 C 2.795323 2.343632 1.385674 0.000000 5 C 2.465774 2.815504 2.476375 1.424644 0.000000 6 C 1.495217 2.511293 2.841683 2.383530 1.340998 7 H 2.201637 3.480774 3.921874 3.390904 2.131438 8 H 3.461367 3.889646 3.432843 2.168283 1.078371 9 H 3.877882 3.310855 2.124186 1.082591 2.157883 10 H 3.447535 2.106574 1.079623 2.146837 3.448561 11 Br 2.818917 1.807217 2.754657 4.022830 4.609248 12 N 1.541193 2.480660 3.391503 3.784380 3.436962 13 O 2.336653 2.618053 3.315357 3.925087 3.944961 14 O 2.313742 3.563535 4.464712 4.631180 3.951556 15 H 1.090313 2.120494 3.275366 3.661694 3.233524 6 7 8 9 10 6 C 0.000000 7 H 1.082014 0.000000 8 H 2.115392 2.492515 0.000000 9 H 3.348318 4.274200 2.464963 0.000000 10 H 3.920488 5.001126 4.310556 2.447903 0.000000 11 Br 4.161566 4.994306 5.678806 4.854332 2.895862 12 N 2.440614 2.781501 4.324313 4.813794 4.247395 13 O 3.268177 3.792693 4.858477 4.847608 3.944228 14 O 2.779951 2.633941 4.654903 5.648691 5.387108 15 H 2.124652 2.487442 4.143430 4.724765 4.183962 11 12 13 14 15 11 Br 0.000000 12 N 3.380184 0.000000 13 O 3.275327 1.201293 0.000000 14 O 4.433117 1.206418 2.171170 0.000000 15 H 2.901056 2.106410 3.052452 2.541009 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771821 -0.323178 -0.622096 2 6 0 0.277106 0.555531 -0.044496 3 6 0 -0.044952 1.672586 0.626991 4 6 0 -1.321671 2.188916 0.473750 5 6 0 -2.357791 1.527025 -0.245948 6 6 0 -2.115669 0.315877 -0.768226 7 1 0 -2.871928 -0.264266 -1.280340 8 1 0 -3.322013 2.000355 -0.341433 9 1 0 -1.532562 3.165995 0.889496 10 1 0 0.711295 2.226454 1.162628 11 35 0 1.993464 0.007756 -0.186237 12 7 0 -0.961119 -1.572220 0.260704 13 8 0 -0.452815 -1.537480 1.348603 14 8 0 -1.744163 -2.376075 -0.182134 15 1 0 -0.443610 -0.706573 -1.588568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3786528 0.8322358 0.5910462 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 779.6903719908 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 383 RedAO= T EigKep= 5.72D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567396/Gau-13276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999149 0.011803 -0.010729 -0.038032 Ang= 4.73 deg. ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3010.62102877 A.U. after 16 cycles NFock= 16 Conv=0.66D-08 -V/T= 2.0017 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001548914 -0.019659839 0.001535622 2 6 -0.018354242 0.010324649 -0.014275412 3 6 0.019924229 -0.006462165 0.018622089 4 6 0.005693590 -0.000551056 -0.005008286 5 6 0.002229863 -0.001306839 0.004217776 6 6 -0.005370217 0.006050313 -0.002989674 7 1 0.000305733 0.001570538 -0.000693296 8 1 0.000821473 -0.000863664 -0.000847277 9 1 0.001612454 0.002609465 0.000532756 10 1 0.000956155 -0.001423071 0.001054398 11 35 -0.010798972 0.001686955 0.004845328 12 7 0.018367362 0.014319311 -0.017297843 13 8 -0.008114970 -0.003801686 -0.004804780 14 8 -0.006991316 -0.002271859 0.017432734 15 1 -0.001830058 -0.000221053 -0.002324135 ------------------------------------------------------------------- Cartesian Forces: Max 0.019924229 RMS 0.008761428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030065721 RMS 0.005213690 Search for a local minimum. Step number 4 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.89D-02 DEPred=-3.07D-02 R= 6.18D-01 TightC=F SS= 1.41D+00 RLast= 6.57D-01 DXNew= 8.4853D-01 1.9722D+00 Trust test= 6.18D-01 RLast= 6.57D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00259 0.00457 0.00496 0.01416 Eigenvalues --- 0.01570 0.01611 0.02702 0.02852 0.02875 Eigenvalues --- 0.04696 0.06108 0.06760 0.15714 0.15958 Eigenvalues --- 0.15989 0.16011 0.16383 0.18486 0.19535 Eigenvalues --- 0.21930 0.22393 0.23007 0.24645 0.24945 Eigenvalues --- 0.25520 0.27898 0.30540 0.31829 0.32593 Eigenvalues --- 0.33220 0.33232 0.33316 0.34434 0.45175 Eigenvalues --- 0.53744 0.54023 0.58567 0.92266 RFO step: Lambda=-1.43191824D-02 EMin= 2.29431231D-03 Quartic linear search produced a step of -0.15214. Iteration 1 RMS(Cart)= 0.08162651 RMS(Int)= 0.02557999 Iteration 2 RMS(Cart)= 0.02473597 RMS(Int)= 0.01055149 Iteration 3 RMS(Cart)= 0.00143960 RMS(Int)= 0.01044463 Iteration 4 RMS(Cart)= 0.00003527 RMS(Int)= 0.01044459 Iteration 5 RMS(Cart)= 0.00000165 RMS(Int)= 0.01044459 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.01044459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80673 0.00532 0.01090 -0.00970 0.00046 2.80720 R2 2.82555 -0.00168 0.00229 -0.01288 -0.01074 2.81481 R3 2.91243 0.00823 -0.00644 0.03570 0.02926 2.94169 R4 2.06039 0.00222 0.00177 0.00036 0.00213 2.06252 R5 2.53704 0.03007 0.01087 0.06072 0.07104 2.60808 R6 3.41515 0.01184 0.01264 0.01133 0.02397 3.43911 R7 2.61854 0.00669 -0.00318 0.02024 0.01726 2.63580 R8 2.04019 0.00085 0.00149 -0.00269 -0.00120 2.03899 R9 2.69219 0.00039 -0.00410 0.01446 0.01109 2.70328 R10 2.04580 0.00137 0.00145 -0.00108 0.00037 2.04617 R11 2.53412 0.00623 -0.00077 0.00976 0.00956 2.54367 R12 2.03783 0.00128 0.00157 -0.00140 0.00017 2.03799 R13 2.04471 0.00053 0.00142 -0.00314 -0.00172 2.04299 R14 2.27011 -0.00616 -0.01222 0.03387 0.02165 2.29177 R15 2.27980 -0.01678 -0.02383 0.05178 0.02795 2.30775 A1 2.00411 0.00224 -0.00647 0.03706 0.02844 2.03254 A2 1.92139 0.00194 0.00135 -0.00856 -0.00674 1.91466 A3 1.91789 -0.00009 -0.00348 0.02179 0.01839 1.93628 A4 1.86708 -0.00458 0.00523 -0.04349 -0.03770 1.82938 A5 1.91156 0.00129 -0.00399 0.02508 0.02067 1.93224 A6 1.83354 -0.00118 0.00833 -0.04048 -0.03229 1.80125 A7 2.11454 -0.00438 -0.00235 0.00073 -0.00506 2.10949 A8 2.04980 0.00090 0.00216 -0.00678 -0.00331 2.04649 A9 2.11677 0.00360 -0.00109 0.00991 0.01007 2.12684 A10 2.06661 -0.00219 0.00173 -0.00300 -0.00421 2.06240 A11 2.10246 0.00227 -0.00086 0.00804 0.00756 2.11002 A12 2.10493 0.00021 -0.00105 0.00430 0.00352 2.10845 A13 2.15657 -0.00032 -0.00194 0.00998 0.00722 2.16379 A14 2.06385 0.00000 0.00130 -0.00792 -0.00620 2.05765 A15 2.06195 0.00036 0.00076 -0.00194 -0.00078 2.06117 A16 2.07722 0.00287 0.00358 0.00025 0.00353 2.08074 A17 2.08415 -0.00099 -0.00145 0.00385 0.00257 2.08672 A18 2.12161 -0.00189 -0.00211 -0.00403 -0.00599 2.11562 A19 2.10624 0.00285 0.00378 -0.00126 0.00133 2.10757 A20 2.03228 -0.00147 0.00015 -0.00515 -0.00443 2.02785 A21 2.14408 -0.00138 -0.00386 0.00620 0.00298 2.14706 A22 2.03010 0.00516 0.00145 0.03622 -0.01082 2.01928 A23 1.99267 -0.00082 0.00696 0.00541 -0.03641 1.95626 A24 2.24763 -0.00242 -0.00654 0.04352 -0.01679 2.23084 D1 0.31046 -0.00467 0.00451 -0.16150 -0.15724 0.15321 D2 -2.89946 -0.00251 0.03829 -0.09757 -0.06035 -2.95980 D3 -1.79753 -0.00171 0.00127 -0.12421 -0.12251 -1.92004 D4 1.27574 0.00044 0.03505 -0.06027 -0.02561 1.25013 D5 2.47436 -0.00135 -0.00756 -0.08290 -0.09006 2.38430 D6 -0.73555 0.00081 0.02621 -0.01896 0.00684 -0.72871 D7 -0.14368 0.00139 -0.00390 0.07541 0.07240 -0.07128 D8 3.03365 0.00137 -0.00690 0.08162 0.07582 3.10947 D9 1.99388 0.00194 -0.00268 0.05646 0.05382 2.04770 D10 -1.11198 0.00192 -0.00569 0.06266 0.05724 -1.05473 D11 -2.31093 -0.00118 0.00782 -0.00113 0.00658 -2.30435 D12 0.86640 -0.00120 0.00482 0.00507 0.01001 0.87641 D13 0.22626 -0.00489 -0.01688 -0.23031 -0.24089 -0.01463 D14 -3.07120 0.00644 0.01179 0.28838 0.29251 -2.77869 D15 -1.96214 -0.00584 -0.01320 -0.24187 -0.24719 -2.20933 D16 1.02359 0.00548 0.01547 0.27682 0.28621 1.30980 D17 2.29023 -0.00469 -0.01544 -0.23162 -0.24030 2.04993 D18 -1.00722 0.00664 0.01323 0.28708 0.29310 -0.71412 D19 -0.29878 0.00475 -0.00677 0.16806 0.16065 -0.13813 D20 2.98712 0.00245 -0.00531 0.09468 0.08886 3.07598 D21 2.91376 0.00263 -0.04156 0.10233 0.05979 2.97356 D22 -0.08352 0.00033 -0.04011 0.02895 -0.01200 -0.09552 D23 0.11867 -0.00188 0.00601 -0.08240 -0.07714 0.04153 D24 -2.97883 -0.00299 0.00134 -0.08550 -0.08416 -3.06299 D25 3.11574 0.00060 0.00457 -0.00858 -0.00507 3.11067 D26 0.01824 -0.00051 -0.00010 -0.01169 -0.01209 0.00616 D27 0.04422 -0.00024 -0.00404 -0.00090 -0.00467 0.03955 D28 -3.11866 -0.00043 -0.00183 0.00270 0.00174 -3.11692 D29 -3.14143 0.00086 0.00062 0.00206 0.00223 -3.13920 D30 -0.02112 0.00068 0.00284 0.00566 0.00865 -0.01247 D31 -0.01994 -0.00055 0.00338 -0.00429 0.00027 -0.01968 D32 3.08356 -0.00052 0.00662 -0.01116 -0.00355 3.08001 D33 -3.13978 -0.00037 0.00111 -0.00808 -0.00637 3.13704 D34 -0.03627 -0.00034 0.00435 -0.01494 -0.01019 -0.04646 Item Value Threshold Converged? Maximum Force 0.030066 0.000450 NO RMS Force 0.005214 0.000300 NO Maximum Displacement 0.409766 0.001800 NO RMS Displacement 0.096279 0.001200 NO Predicted change in Energy=-1.160308D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098286 -0.076834 0.103284 2 6 0 0.089371 -0.019685 1.587662 3 6 0 1.264277 -0.106177 2.306611 4 6 0 2.436638 -0.416037 1.617378 5 6 0 2.505655 -0.602404 0.200736 6 6 0 1.394440 -0.431313 -0.539394 7 1 0 1.388525 -0.501858 -1.618179 8 1 0 3.447007 -0.863176 -0.256352 9 1 0 3.341815 -0.556094 2.194845 10 1 0 1.265245 -0.004508 3.380797 11 35 0 -1.529721 0.121653 2.406566 12 7 0 -0.265104 1.320810 -0.477900 13 8 0 -0.501646 2.184901 0.339510 14 8 0 -0.666050 1.249227 -1.629190 15 1 0 -0.704114 -0.717218 -0.267255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485505 0.000000 3 C 2.493000 1.380135 0.000000 4 C 2.806319 2.380680 1.394806 0.000000 5 C 2.465998 2.846322 2.494387 1.430514 0.000000 6 C 1.489532 2.529231 2.867473 2.395428 1.346055 7 H 2.192897 3.492522 3.946642 3.402167 2.136947 8 H 3.458555 3.922446 3.450527 2.175234 1.078460 9 H 3.889061 3.351835 2.128634 1.082788 2.162817 10 H 3.479815 2.144351 1.078987 2.156655 3.465383 11 Br 2.827527 1.819901 2.805053 4.079697 4.655556 12 N 1.556675 2.487795 3.482643 3.834871 3.440408 13 O 2.351844 2.601419 3.498144 4.126904 4.102705 14 O 2.311734 3.539623 4.588443 4.789570 4.103277 15 H 1.091437 2.134687 3.297381 3.675170 3.245738 6 7 8 9 10 6 C 0.000000 7 H 1.081105 0.000000 8 H 2.116518 2.494488 0.000000 9 H 3.359152 4.284558 2.472596 0.000000 10 H 3.945472 5.025168 4.327383 2.454154 0.000000 11 Br 4.187502 5.010339 5.729645 4.923010 2.962579 12 N 2.414085 2.712351 4.312615 4.865820 4.357520 13 O 3.348461 3.824130 5.023713 5.072230 4.143047 14 O 2.873585 2.699574 4.823294 5.826269 5.513775 15 H 2.135353 2.500102 4.153700 4.738928 4.206496 11 12 13 14 15 11 Br 0.000000 12 N 3.370071 0.000000 13 O 3.096231 1.212751 0.000000 14 O 4.278396 1.221208 2.185931 0.000000 15 H 2.921413 2.095390 2.971776 2.392325 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793828 -0.371266 -0.574880 2 6 0 0.191837 0.600294 -0.035197 3 6 0 -0.222279 1.791141 0.526199 4 6 0 -1.570328 2.134069 0.423003 5 6 0 -2.562075 1.303369 -0.187526 6 6 0 -2.206217 0.094184 -0.659859 7 1 0 -2.914462 -0.605191 -1.081822 8 1 0 -3.581625 1.649518 -0.248963 9 1 0 -1.876965 3.102183 0.798716 10 1 0 0.487973 2.469893 0.972348 11 35 0 1.953997 0.172315 -0.189024 12 7 0 -0.843968 -1.630447 0.339006 13 8 0 -0.091885 -1.620033 1.290335 14 8 0 -1.302919 -2.601554 -0.242083 15 1 0 -0.461266 -0.772352 -1.533926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3285219 0.8580132 0.5840465 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 777.0692331773 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 383 RedAO= T EigKep= 4.81D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567396/Gau-13276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998427 0.003895 -0.008979 -0.055210 Ang= 6.43 deg. ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3010.61430498 A.U. after 18 cycles NFock= 18 Conv=0.54D-08 -V/T= 2.0018 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019169339 -0.002867961 -0.002069263 2 6 0.008504130 -0.001667760 0.006057702 3 6 -0.004317623 -0.002279074 -0.007962110 4 6 -0.002390909 -0.001382199 -0.004900889 5 6 -0.001197479 0.000238979 0.005850193 6 6 -0.000544430 -0.000478815 0.004740439 7 1 0.000314281 0.000790320 -0.001565023 8 1 0.001347054 0.000226828 -0.000060757 9 1 0.001410819 0.001638722 0.000215950 10 1 -0.000317711 -0.000860582 0.000965743 11 35 -0.001689641 0.001072953 0.002553534 12 7 -0.075004803 -0.002986935 -0.004822355 13 8 0.024290113 -0.004352058 -0.022120580 14 8 0.031156414 0.011612665 0.023262783 15 1 -0.000729555 0.001294918 -0.000145368 ------------------------------------------------------------------- Cartesian Forces: Max 0.075004803 RMS 0.014217794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032833270 RMS 0.007411014 Search for a local minimum. Step number 5 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 6.72D-03 DEPred=-1.16D-02 R=-5.79D-01 Trust test=-5.79D-01 RLast= 7.52D-01 DXMaxT set to 4.24D-01 ITU= -1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65637. Iteration 1 RMS(Cart)= 0.06236580 RMS(Int)= 0.00664070 Iteration 2 RMS(Cart)= 0.00682456 RMS(Int)= 0.00233075 Iteration 3 RMS(Cart)= 0.00006112 RMS(Int)= 0.00233016 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00233016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80720 0.00400 -0.00030 0.00000 -0.00018 2.80701 R2 2.81481 -0.00064 0.00705 0.00000 0.00708 2.82189 R3 2.94169 0.00978 -0.01920 0.00000 -0.01920 2.92249 R4 2.06252 -0.00017 -0.00139 0.00000 -0.00139 2.06112 R5 2.60808 -0.00713 -0.04663 0.00000 -0.04654 2.56154 R6 3.43911 0.00274 -0.01573 0.00000 -0.01573 3.42338 R7 2.63580 -0.00249 -0.01133 0.00000 -0.01136 2.62444 R8 2.03899 0.00088 0.00079 0.00000 0.00079 2.03978 R9 2.70328 -0.00726 -0.00728 0.00000 -0.00740 2.69588 R10 2.04617 0.00108 -0.00024 0.00000 -0.00024 2.04593 R11 2.54367 -0.00043 -0.00627 0.00000 -0.00636 2.53731 R12 2.03799 0.00114 -0.00011 0.00000 -0.00011 2.03788 R13 2.04299 0.00151 0.00113 0.00000 0.00113 2.04412 R14 2.29177 -0.02276 -0.01421 0.00000 -0.01421 2.27756 R15 2.30775 -0.03283 -0.01834 0.00000 -0.01834 2.28940 A1 2.03254 -0.00325 -0.01866 0.00000 -0.01824 2.01430 A2 1.91466 0.00555 0.00442 0.00000 0.00432 1.91897 A3 1.93628 0.00025 -0.01207 0.00000 -0.01201 1.92427 A4 1.82938 -0.00124 0.02475 0.00000 0.02465 1.85404 A5 1.93224 0.00167 -0.01357 0.00000 -0.01338 1.91886 A6 1.80125 -0.00289 0.02119 0.00000 0.02120 1.82246 A7 2.10949 -0.00086 0.00332 0.00000 0.00423 2.11371 A8 2.04649 0.00302 0.00217 0.00000 0.00220 2.04869 A9 2.12684 -0.00216 -0.00661 0.00000 -0.00660 2.12024 A10 2.06240 0.00295 0.00276 0.00000 0.00337 2.06577 A11 2.11002 -0.00160 -0.00496 0.00000 -0.00502 2.10499 A12 2.10845 -0.00130 -0.00231 0.00000 -0.00233 2.10612 A13 2.16379 0.00005 -0.00474 0.00000 -0.00454 2.15924 A14 2.05765 0.00020 0.00407 0.00000 0.00398 2.06163 A15 2.06117 -0.00023 0.00051 0.00000 0.00042 2.06160 A16 2.08074 -0.00040 -0.00231 0.00000 -0.00221 2.07853 A17 2.08672 -0.00034 -0.00169 0.00000 -0.00174 2.08498 A18 2.11562 0.00074 0.00393 0.00000 0.00389 2.11951 A19 2.10757 0.00157 -0.00087 0.00000 -0.00063 2.10695 A20 2.02785 -0.00072 0.00291 0.00000 0.00279 2.03064 A21 2.14706 -0.00087 -0.00196 0.00000 -0.00209 2.14497 A22 2.01928 0.01427 0.00710 0.00000 0.01856 2.03784 A23 1.95626 0.00941 0.02390 0.00000 0.03536 1.99162 A24 2.23084 -0.00832 0.01102 0.00000 0.02249 2.25332 D1 0.15321 -0.00011 0.10321 0.00000 0.10332 0.25653 D2 -2.95980 -0.00022 0.03961 0.00000 0.03985 -2.91995 D3 -1.92004 -0.00050 0.08041 0.00000 0.08035 -1.83969 D4 1.25013 -0.00062 0.01681 0.00000 0.01688 1.26701 D5 2.38430 -0.00033 0.05911 0.00000 0.05903 2.44334 D6 -0.72871 -0.00045 -0.00449 0.00000 -0.00444 -0.73315 D7 -0.07128 -0.00115 -0.04752 0.00000 -0.04773 -0.11901 D8 3.10947 -0.00066 -0.04977 0.00000 -0.05003 3.05944 D9 2.04770 0.00300 -0.03532 0.00000 -0.03533 2.01236 D10 -1.05473 0.00349 -0.03757 0.00000 -0.03763 -1.09236 D11 -2.30435 -0.00023 -0.00432 0.00000 -0.00426 -2.30861 D12 0.87641 0.00025 -0.00657 0.00000 -0.00656 0.86985 D13 -0.01463 0.01541 0.15811 0.00000 0.15812 0.14349 D14 -2.77869 -0.01818 -0.19200 0.00000 -0.19176 -2.97045 D15 -2.20933 0.01690 0.16225 0.00000 0.16195 -2.04738 D16 1.30980 -0.01669 -0.18786 0.00000 -0.18793 1.12187 D17 2.04993 0.01671 0.15773 0.00000 0.15768 2.20761 D18 -0.71412 -0.01688 -0.19238 0.00000 -0.19221 -0.90633 D19 -0.13813 0.00084 -0.10545 0.00000 -0.10530 -0.24343 D20 3.07598 0.00016 -0.05833 0.00000 -0.05821 3.01777 D21 2.97356 0.00105 -0.03925 0.00000 -0.03906 2.93450 D22 -0.09552 0.00037 0.00787 0.00000 0.00803 -0.08749 D23 0.04153 -0.00098 0.05063 0.00000 0.05078 0.09231 D24 -3.06299 -0.00143 0.05524 0.00000 0.05523 -3.00776 D25 3.11067 -0.00031 0.00333 0.00000 0.00355 3.11422 D26 0.00616 -0.00076 0.00793 0.00000 0.00799 0.01415 D27 0.03955 0.00006 0.00307 0.00000 0.00300 0.04254 D28 -3.11692 0.00021 -0.00114 0.00000 -0.00134 -3.11826 D29 -3.13920 0.00052 -0.00146 0.00000 -0.00138 -3.14057 D30 -0.01247 0.00066 -0.00567 0.00000 -0.00571 -0.01819 D31 -0.01968 0.00125 -0.00018 0.00000 -0.00044 -0.02011 D32 3.08001 0.00074 0.00233 0.00000 0.00213 3.08213 D33 3.13704 0.00111 0.00418 0.00000 0.00404 3.14108 D34 -0.04646 0.00060 0.00669 0.00000 0.00660 -0.03986 Item Value Threshold Converged? Maximum Force 0.032833 0.000450 NO RMS Force 0.007411 0.000300 NO Maximum Displacement 0.265312 0.001800 NO RMS Displacement 0.063405 0.001200 NO Predicted change in Energy=-2.527275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070278 -0.092177 0.104242 2 6 0 0.081182 -0.070634 1.589454 3 6 0 1.246863 -0.068054 2.281254 4 6 0 2.417561 -0.380058 1.602381 5 6 0 2.482150 -0.598072 0.194020 6 6 0 1.367980 -0.452179 -0.540928 7 1 0 1.357805 -0.549580 -1.618187 8 1 0 3.425221 -0.858264 -0.259706 9 1 0 3.325456 -0.501055 2.179646 10 1 0 1.249744 0.062274 3.352758 11 35 0 -1.519903 0.008061 2.433339 12 7 0 -0.310780 1.303992 -0.440927 13 8 0 -0.382814 2.199243 0.362763 14 8 0 -0.525653 1.328083 -1.632976 15 1 0 -0.720468 -0.750293 -0.258014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485408 0.000000 3 C 2.474735 1.355509 0.000000 4 C 2.799470 2.356815 1.388794 0.000000 5 C 2.465992 2.826672 2.482620 1.426598 0.000000 6 C 1.493277 2.517927 2.850778 2.387592 1.342687 7 H 2.198570 3.485415 3.930626 3.394684 2.133213 8 H 3.460490 3.901583 3.438918 2.170582 1.078401 9 H 3.882096 3.325493 2.125645 1.082659 2.159465 10 H 3.459458 2.119538 1.079404 2.150180 3.454346 11 Br 2.821952 1.811576 2.771987 4.042864 4.625838 12 N 1.546513 2.483078 3.423307 3.801969 3.438235 13 O 2.350049 2.621527 3.387785 4.003941 4.007676 14 O 2.321681 3.564929 4.517988 4.695508 4.011842 15 H 1.090699 2.125492 3.283858 3.666793 3.237942 6 7 8 9 10 6 C 0.000000 7 H 1.081701 0.000000 8 H 2.115711 2.492984 0.000000 9 H 3.351959 4.277563 2.467385 0.000000 10 H 3.929304 5.009625 4.316247 2.449921 0.000000 11 Br 4.171085 5.000703 5.697127 4.878633 2.918769 12 N 2.431536 2.757870 4.320405 4.831957 4.285923 13 O 3.303327 3.809192 4.923103 4.933958 4.021436 14 O 2.819175 2.659559 4.719682 5.719518 5.441678 15 H 2.128504 2.491902 4.147095 4.730096 4.192812 11 12 13 14 15 11 Br 0.000000 12 N 3.376806 0.000000 13 O 3.222039 1.205230 0.000000 14 O 4.389295 1.211501 2.182269 0.000000 15 H 2.908191 2.102710 3.033008 2.499625 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781359 -0.331374 -0.607875 2 6 0 0.252628 0.572201 -0.041430 3 6 0 -0.091703 1.717715 0.596252 4 6 0 -1.392948 2.183335 0.459471 5 6 0 -2.421360 1.470030 -0.225179 6 6 0 -2.148043 0.257288 -0.732489 7 1 0 -2.894166 -0.359372 -1.215302 8 1 0 -3.403979 1.906369 -0.308950 9 1 0 -1.630777 3.159384 0.863098 10 1 0 0.654672 2.310168 1.103241 11 35 0 1.982432 0.054533 -0.188414 12 7 0 -0.930937 -1.586349 0.283399 13 8 0 -0.340131 -1.579450 1.333866 14 8 0 -1.615236 -2.459924 -0.202744 15 1 0 -0.454695 -0.720930 -1.572843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3544358 0.8408144 0.5876929 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 778.1675644168 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 383 RedAO= T EigKep= 5.34D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/567396/Gau-13276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 0.000636 -0.003227 -0.015985 Ang= 1.87 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999207 -0.003185 0.005746 0.039281 Ang= -4.56 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3010.62357661 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0018 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007421549 -0.012211926 0.000095347 2 6 -0.008342530 0.006938754 -0.007263344 3 6 0.010833200 -0.005802611 0.009085683 4 6 0.002732024 -0.000802083 -0.004802587 5 6 0.001044986 -0.000726812 0.004812958 6 6 -0.003716236 0.003824627 -0.000355490 7 1 0.000274640 0.001341268 -0.001055456 8 1 0.000994009 -0.000543832 -0.000583780 9 1 0.001574524 0.002276333 0.000458844 10 1 0.000497692 -0.001203598 0.000990363 11 35 -0.007513176 0.001793183 0.003800121 12 7 -0.014291599 0.012403352 -0.015641163 13 8 0.003225579 -0.008405715 -0.012401237 14 8 0.006869512 0.000729849 0.024602482 15 1 -0.001604174 0.000389210 -0.001742741 ------------------------------------------------------------------- Cartesian Forces: Max 0.024602482 RMS 0.007115620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025421984 RMS 0.004477850 Search for a local minimum. Step number 6 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 ITU= 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00269 0.00401 0.01339 0.01529 Eigenvalues --- 0.01599 0.02650 0.02770 0.02853 0.04100 Eigenvalues --- 0.05691 0.06206 0.06866 0.14972 0.15813 Eigenvalues --- 0.15973 0.15992 0.16152 0.17176 0.19418 Eigenvalues --- 0.20294 0.21979 0.22691 0.23602 0.24753 Eigenvalues --- 0.25069 0.25570 0.29841 0.31020 0.32020 Eigenvalues --- 0.33215 0.33230 0.33290 0.33505 0.45103 Eigenvalues --- 0.53763 0.54084 0.58053 0.89716 RFO step: Lambda=-1.17392499D-02 EMin= 2.29687480D-03 Quartic linear search produced a step of 0.00678. Iteration 1 RMS(Cart)= 0.09286937 RMS(Int)= 0.00646150 Iteration 2 RMS(Cart)= 0.00680356 RMS(Int)= 0.00196446 Iteration 3 RMS(Cart)= 0.00005912 RMS(Int)= 0.00196406 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00196406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80701 0.00444 0.00000 0.05001 0.04886 2.85588 R2 2.82189 -0.00142 -0.00002 -0.01443 -0.01456 2.80732 R3 2.92249 0.00651 0.00007 0.03965 0.03972 2.96220 R4 2.06112 0.00151 0.00000 0.01252 0.01253 2.07365 R5 2.56154 0.01652 0.00017 0.19086 0.19011 2.75165 R6 3.42338 0.00848 0.00006 0.10760 0.10766 3.53104 R7 2.62444 0.00340 0.00004 0.02213 0.02242 2.64686 R8 2.03978 0.00084 0.00000 0.00475 0.00475 2.04453 R9 2.69588 -0.00221 0.00003 0.00267 0.00380 2.69968 R10 2.04593 0.00131 0.00000 0.00832 0.00832 2.05425 R11 2.53731 0.00391 0.00002 0.01760 0.01858 2.55589 R12 2.03788 0.00125 0.00000 0.00848 0.00848 2.04637 R13 2.04412 0.00093 0.00000 0.00423 0.00423 2.04835 R14 2.27756 -0.01470 0.00005 -0.01869 -0.01864 2.25891 R15 2.28940 -0.02542 0.00007 -0.05875 -0.05868 2.23072 A1 2.01430 0.00047 0.00007 0.02584 0.02226 2.03657 A2 1.91897 0.00262 -0.00002 0.00251 0.00205 1.92103 A3 1.92427 0.00017 0.00004 0.02654 0.02741 1.95169 A4 1.85404 -0.00310 -0.00009 -0.05604 -0.05438 1.79966 A5 1.91886 0.00132 0.00005 0.03292 0.03120 1.95005 A6 1.82246 -0.00180 -0.00008 -0.04189 -0.04204 1.78042 A7 2.11371 -0.00312 -0.00001 -0.02402 -0.03035 2.08336 A8 2.04869 0.00140 -0.00001 0.00859 0.01017 2.05886 A9 2.12024 0.00175 0.00002 0.01806 0.01964 2.13988 A10 2.06577 -0.00040 -0.00001 -0.00201 -0.00765 2.05812 A11 2.10499 0.00093 0.00002 0.01130 0.01132 2.11631 A12 2.10612 -0.00035 0.00001 0.00263 0.00262 2.10874 A13 2.15924 -0.00020 0.00002 0.00599 0.00411 2.16335 A14 2.06163 0.00007 -0.00002 -0.00687 -0.00617 2.05546 A15 2.06160 0.00016 0.00000 0.00205 0.00275 2.06434 A16 2.07853 0.00164 0.00001 0.02206 0.02131 2.09984 A17 2.08498 -0.00069 0.00001 -0.00115 -0.00075 2.08423 A18 2.11951 -0.00095 -0.00001 -0.02078 -0.02044 2.09907 A19 2.10695 0.00222 0.00000 0.01917 0.01714 2.12409 A20 2.03064 -0.00117 -0.00001 -0.00912 -0.00829 2.02235 A21 2.14497 -0.00106 0.00001 -0.01050 -0.00938 2.13560 A22 2.03784 0.00389 0.00005 0.02547 0.02032 2.05817 A23 1.99162 -0.00103 -0.00001 -0.00685 -0.01206 1.97956 A24 2.25332 -0.00274 0.00004 -0.01354 -0.01877 2.23455 D1 0.25653 -0.00313 -0.00037 -0.21240 -0.21184 0.04470 D2 -2.91995 -0.00195 -0.00014 -0.12739 -0.12829 -3.04825 D3 -1.83969 -0.00139 -0.00029 -0.15900 -0.15759 -1.99728 D4 1.26701 -0.00022 -0.00006 -0.07399 -0.07405 1.19296 D5 2.44334 -0.00082 -0.00021 -0.12492 -0.12335 2.31998 D6 -0.73315 0.00036 0.00002 -0.03990 -0.03981 -0.77296 D7 -0.11901 0.00073 0.00017 0.08296 0.08637 -0.03265 D8 3.05944 0.00093 0.00017 0.09670 0.09997 -3.12377 D9 2.01236 0.00209 0.00013 0.06108 0.06259 2.07495 D10 -1.09236 0.00228 0.00013 0.07481 0.07619 -1.01617 D11 -2.30861 -0.00098 0.00002 -0.00099 -0.00009 -2.30870 D12 0.86985 -0.00078 0.00002 0.01275 0.01351 0.88336 D13 0.14349 0.00206 -0.00056 0.09682 0.09477 0.23826 D14 -2.97045 -0.00192 0.00068 -0.07799 -0.07827 -3.04872 D15 -2.04738 0.00189 -0.00058 0.10015 0.10097 -1.94640 D16 1.12187 -0.00209 0.00067 -0.07466 -0.07207 1.04980 D17 2.20761 0.00255 -0.00056 0.10604 0.10477 2.31238 D18 -0.90633 -0.00143 0.00068 -0.06877 -0.06827 -0.97460 D19 -0.24343 0.00328 0.00038 0.22390 0.22300 -0.02043 D20 3.01777 0.00157 0.00021 0.11109 0.10949 3.12726 D21 2.93450 0.00207 0.00014 0.13562 0.13566 3.07016 D22 -0.08749 0.00036 -0.00003 0.02281 0.02215 -0.06534 D23 0.09231 -0.00151 -0.00018 -0.10892 -0.11107 -0.01876 D24 -3.00776 -0.00239 -0.00020 -0.14289 -0.14346 3.13197 D25 3.11422 0.00029 -0.00001 0.00458 0.00255 3.11676 D26 0.01415 -0.00059 -0.00003 -0.02938 -0.02984 -0.01569 D27 0.04254 -0.00008 -0.00001 -0.01013 -0.01011 0.03243 D28 -3.11826 -0.00018 0.00000 -0.00307 -0.00103 -3.11928 D29 -3.14057 0.00080 0.00001 0.02363 0.02223 -3.11835 D30 -0.01819 0.00070 0.00002 0.03069 0.03131 0.01313 D31 -0.02011 0.00006 0.00000 0.01259 0.01576 -0.00435 D32 3.08213 -0.00015 -0.00001 -0.00198 0.00134 3.08348 D33 3.14108 0.00015 -0.00002 0.00515 0.00637 -3.13574 D34 -0.03986 -0.00005 -0.00002 -0.00942 -0.00805 -0.04791 Item Value Threshold Converged? Maximum Force 0.025422 0.000450 NO RMS Force 0.004478 0.000300 NO Maximum Displacement 0.320193 0.001800 NO RMS Displacement 0.095019 0.001200 NO Predicted change in Energy=-8.122584D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043888 -0.120297 0.117068 2 6 0 0.034197 -0.034160 1.625846 3 6 0 1.285161 -0.176735 2.357299 4 6 0 2.452270 -0.415032 1.620468 5 6 0 2.484827 -0.548205 0.198455 6 6 0 1.351514 -0.408426 -0.526371 7 1 0 1.346684 -0.450263 -1.609493 8 1 0 3.426709 -0.752750 -0.295177 9 1 0 3.386174 -0.511942 2.168310 10 1 0 1.315460 -0.107165 3.436552 11 35 0 -1.614021 0.174579 2.480986 12 7 0 -0.360895 1.261242 -0.503133 13 8 0 -0.369778 2.216413 0.215521 14 8 0 -0.469468 1.234253 -1.678267 15 1 0 -0.748095 -0.780227 -0.258944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511266 0.000000 3 C 2.561754 1.456112 0.000000 4 C 2.854363 2.447891 1.400660 0.000000 5 C 2.479499 2.882234 2.497558 1.428607 0.000000 6 C 1.485570 2.550968 2.893724 2.412597 1.352519 7 H 2.187960 3.516131 3.976687 3.414119 2.138606 8 H 3.466039 3.964321 3.457405 2.175611 1.082891 9 H 3.941048 3.429037 2.135963 1.087060 2.166581 10 H 3.554721 2.219374 1.081917 2.164551 3.470909 11 Br 2.902365 1.868545 2.923008 4.197959 4.746885 12 N 1.567530 2.523235 3.599910 3.903008 3.444483 13 O 2.375085 2.686502 3.612921 4.106377 3.973937 14 O 2.306853 3.574873 4.621191 4.705141 3.927735 15 H 1.097328 2.172793 3.367946 3.729329 3.273352 6 7 8 9 10 6 C 0.000000 7 H 1.083940 0.000000 8 H 2.116233 2.478997 0.000000 9 H 3.378145 4.293613 2.475561 0.000000 10 H 3.974521 5.057792 4.335892 2.461735 0.000000 11 Br 4.263624 5.088047 5.828892 5.056781 3.094244 12 N 2.391794 2.658780 4.294806 4.931665 4.494866 13 O 3.225373 3.658973 4.846654 5.036317 4.314404 14 O 2.709472 2.478051 4.587081 5.719382 5.580927 15 H 2.148979 2.514152 4.175052 4.801637 4.285786 11 12 13 14 15 11 Br 0.000000 12 N 3.414107 0.000000 13 O 3.293866 1.195364 0.000000 14 O 4.442105 1.180447 2.135652 0.000000 15 H 3.027986 2.092163 3.057465 2.479968 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786864 -0.333085 -0.638625 2 6 0 0.260275 0.594622 -0.066974 3 6 0 -0.145939 1.886056 0.469171 4 6 0 -1.503755 2.224202 0.407195 5 6 0 -2.508597 1.388408 -0.169572 6 6 0 -2.183186 0.173300 -0.666490 7 1 0 -2.926000 -0.509187 -1.063184 8 1 0 -3.535076 1.732272 -0.196977 9 1 0 -1.805619 3.184979 0.816445 10 1 0 0.576241 2.568296 0.897598 11 35 0 2.047878 0.057546 -0.153479 12 7 0 -0.895423 -1.627432 0.238889 13 8 0 -0.377135 -1.618598 1.316012 14 8 0 -1.626077 -2.438683 -0.209968 15 1 0 -0.483235 -0.741198 -1.610932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3400210 0.8039462 0.5596620 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 765.5952198492 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 383 RedAO= T EigKep= 5.06D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567396/Gau-13276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.005377 0.003287 -0.007497 Ang= 1.12 deg. ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3010.61779290 A.U. after 16 cycles NFock= 16 Conv=0.78D-08 -V/T= 2.0019 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002560097 0.002720541 0.016381167 2 6 0.034085854 -0.010680317 0.023223456 3 6 -0.041508195 0.004804464 -0.034917304 4 6 -0.011677358 0.001133132 0.001493799 5 6 -0.004453173 -0.000685370 -0.000729271 6 6 0.006462876 -0.002696716 0.006032453 7 1 0.000159101 -0.000070018 0.001062086 8 1 -0.001168987 0.000918214 0.001375046 9 1 -0.001658608 0.000577986 -0.000949762 10 1 -0.002832612 0.000071422 -0.001619622 11 35 0.022666586 -0.000754031 -0.010086854 12 7 0.016157191 0.011924592 0.009124190 13 8 -0.005697986 -0.001708916 0.008666755 14 8 -0.010705074 -0.004271972 -0.022686898 15 1 0.002730481 -0.001283012 0.003630757 ------------------------------------------------------------------- Cartesian Forces: Max 0.041508195 RMS 0.012659408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061899475 RMS 0.009298773 Search for a local minimum. Step number 7 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 7 6 DE= 5.78D-03 DEPred=-8.12D-03 R=-7.12D-01 Trust test=-7.12D-01 RLast= 6.05D-01 DXMaxT set to 2.12D-01 ITU= -1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.68308. Iteration 1 RMS(Cart)= 0.06412417 RMS(Int)= 0.00212874 Iteration 2 RMS(Cart)= 0.00280700 RMS(Int)= 0.00042305 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00042302 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85588 -0.01633 -0.03338 0.00000 -0.03313 2.82275 R2 2.80732 -0.00205 0.00995 0.00000 0.00998 2.81730 R3 2.96220 0.00721 -0.02713 0.00000 -0.02713 2.93507 R4 2.07365 -0.00244 -0.00856 0.00000 -0.00856 2.06509 R5 2.75165 -0.06190 -0.12986 0.00000 -0.12970 2.62195 R6 3.53104 -0.02470 -0.07354 0.00000 -0.07354 3.45750 R7 2.64686 -0.01240 -0.01532 0.00000 -0.01537 2.63149 R8 2.04453 -0.00169 -0.00324 0.00000 -0.00324 2.04128 R9 2.69968 -0.00669 -0.00259 0.00000 -0.00281 2.69686 R10 2.05425 -0.00195 -0.00568 0.00000 -0.00568 2.04856 R11 2.55589 -0.01091 -0.01269 0.00000 -0.01288 2.54301 R12 2.04637 -0.00181 -0.00580 0.00000 -0.00580 2.04057 R13 2.04835 -0.00106 -0.00289 0.00000 -0.00289 2.04546 R14 2.25891 0.00388 0.01274 0.00000 0.01274 2.27165 R15 2.23072 0.02367 0.04008 0.00000 0.04008 2.27081 A1 2.03657 -0.00211 -0.01521 0.00000 -0.01445 2.02212 A2 1.92103 -0.00139 -0.00140 0.00000 -0.00130 1.91973 A3 1.95169 -0.00097 -0.01873 0.00000 -0.01891 1.93278 A4 1.79966 0.00474 0.03714 0.00000 0.03680 1.83646 A5 1.95005 0.00023 -0.02131 0.00000 -0.02093 1.92912 A6 1.78042 0.00023 0.02872 0.00000 0.02873 1.80915 A7 2.08336 0.00870 0.02073 0.00000 0.02216 2.10552 A8 2.05886 -0.00169 -0.00695 0.00000 -0.00732 2.05154 A9 2.13988 -0.00694 -0.01341 0.00000 -0.01378 2.12609 A10 2.05812 0.00450 0.00522 0.00000 0.00641 2.06453 A11 2.11631 -0.00508 -0.00773 0.00000 -0.00774 2.10857 A12 2.10874 0.00058 -0.00179 0.00000 -0.00175 2.10699 A13 2.16335 0.00091 -0.00280 0.00000 -0.00239 2.16095 A14 2.05546 -0.00053 0.00421 0.00000 0.00406 2.05952 A15 2.06434 -0.00038 -0.00188 0.00000 -0.00203 2.06232 A16 2.09984 -0.00613 -0.01455 0.00000 -0.01438 2.08546 A17 2.08423 0.00238 0.00051 0.00000 0.00042 2.08465 A18 2.09907 0.00375 0.01396 0.00000 0.01388 2.11295 A19 2.12409 -0.00593 -0.01171 0.00000 -0.01126 2.11282 A20 2.02235 0.00311 0.00566 0.00000 0.00548 2.02782 A21 2.13560 0.00281 0.00640 0.00000 0.00616 2.14176 A22 2.05817 -0.00736 -0.01388 0.00000 -0.01277 2.04540 A23 1.97956 0.00266 0.00824 0.00000 0.00935 1.98891 A24 2.23455 0.00625 0.01282 0.00000 0.01394 2.24849 D1 0.04470 0.00183 0.14470 0.00000 0.14456 0.18926 D2 -3.04825 0.00037 0.08764 0.00000 0.08783 -2.96042 D3 -1.99728 -0.00190 0.10765 0.00000 0.10731 -1.88997 D4 1.19296 -0.00335 0.05058 0.00000 0.05058 1.24353 D5 2.31998 -0.00082 0.08426 0.00000 0.08390 2.40389 D6 -0.77296 -0.00227 0.02719 0.00000 0.02717 -0.74579 D7 -0.03265 -0.00102 -0.05900 0.00000 -0.05970 -0.09235 D8 -3.12377 -0.00096 -0.06829 0.00000 -0.06897 3.09044 D9 2.07495 -0.00054 -0.04275 0.00000 -0.04306 2.03190 D10 -1.01617 -0.00048 -0.05205 0.00000 -0.05232 -1.06849 D11 -2.30870 0.00218 0.00006 0.00000 -0.00011 -2.30881 D12 0.88336 0.00225 -0.00923 0.00000 -0.00938 0.87398 D13 0.23826 -0.00443 -0.06474 0.00000 -0.06446 0.17379 D14 -3.04872 0.00640 0.05347 0.00000 0.05372 -2.99501 D15 -1.94640 -0.00405 -0.06897 0.00000 -0.06931 -2.01572 D16 1.04980 0.00679 0.04923 0.00000 0.04886 1.09867 D17 2.31238 -0.00605 -0.07157 0.00000 -0.07147 2.24092 D18 -0.97460 0.00479 0.04663 0.00000 0.04671 -0.92789 D19 -0.02043 -0.00127 -0.15233 0.00000 -0.15210 -0.17253 D20 3.12726 -0.00096 -0.07479 0.00000 -0.07442 3.05283 D21 3.07016 0.00043 -0.09267 0.00000 -0.09266 2.97750 D22 -0.06534 0.00074 -0.01513 0.00000 -0.01498 -0.08032 D23 -0.01876 0.00002 0.07587 0.00000 0.07632 0.05755 D24 3.13197 -0.00002 0.09799 0.00000 0.09809 -3.05313 D25 3.11676 -0.00031 -0.00174 0.00000 -0.00131 3.11545 D26 -0.01569 -0.00035 0.02038 0.00000 0.02046 0.00477 D27 0.03243 0.00031 0.00691 0.00000 0.00691 0.03934 D28 -3.11928 0.00000 0.00070 0.00000 0.00025 -3.11903 D29 -3.11835 0.00036 -0.01518 0.00000 -0.01487 -3.13321 D30 0.01313 0.00004 -0.02139 0.00000 -0.02152 -0.00840 D31 -0.00435 0.00030 -0.01077 0.00000 -0.01147 -0.01582 D32 3.08348 0.00022 -0.00092 0.00000 -0.00165 3.08183 D33 -3.13574 0.00062 -0.00435 0.00000 -0.00462 -3.14036 D34 -0.04791 0.00054 0.00550 0.00000 0.00520 -0.04271 Item Value Threshold Converged? Maximum Force 0.061899 0.000450 NO RMS Force 0.009299 0.000300 NO Maximum Displacement 0.221956 0.001800 NO RMS Displacement 0.065029 0.001200 NO Predicted change in Energy=-1.126961D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061517 -0.101517 0.108128 2 6 0 0.065402 -0.060184 1.601284 3 6 0 1.259492 -0.101349 2.306653 4 6 0 2.428861 -0.391165 1.608291 5 6 0 2.483176 -0.582664 0.195122 6 6 0 1.362915 -0.438505 -0.536421 7 1 0 1.354833 -0.518245 -1.615861 8 1 0 3.426064 -0.825633 -0.271728 9 1 0 3.345584 -0.504869 2.175620 10 1 0 1.271624 0.010290 3.381001 11 35 0 -1.551817 0.058846 2.448622 12 7 0 -0.326835 1.290623 -0.460623 13 8 0 -0.378801 2.206431 0.316325 14 8 0 -0.507670 1.299208 -1.648567 15 1 0 -0.729722 -0.759977 -0.258727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493734 0.000000 3 C 2.503729 1.387476 0.000000 4 C 2.817570 2.386532 1.392526 0.000000 5 C 2.470527 2.845331 2.487495 1.427119 0.000000 6 C 1.490852 2.529120 2.864864 2.395469 1.345705 7 H 2.195100 3.496065 3.945758 3.400712 2.134705 8 H 3.462486 3.922772 3.444804 2.172015 1.079824 9 H 3.901578 3.359643 2.128798 1.084054 2.161521 10 H 3.491212 2.151123 1.080201 2.154731 3.459665 11 Br 2.847188 1.829631 2.819446 4.093222 4.665937 12 N 1.553174 2.495995 3.480207 3.834407 3.440257 13 O 2.358781 2.643100 3.459951 4.037282 3.998081 14 O 2.317753 3.569018 4.552822 4.699755 3.985698 15 H 1.092800 2.140461 3.312392 3.687604 3.249636 6 7 8 9 10 6 C 0.000000 7 H 1.082411 0.000000 8 H 2.115778 2.488208 0.000000 9 H 3.360141 4.282359 2.469591 0.000000 10 H 3.944103 5.025426 4.322362 2.453497 0.000000 11 Br 4.201607 5.030076 5.741247 4.937291 2.973803 12 N 2.418860 2.726643 4.312595 4.864179 4.353436 13 O 3.279701 3.763334 4.900634 4.967814 4.115723 14 O 2.784888 2.602522 4.678129 5.720722 5.488510 15 H 2.135319 2.499123 4.156325 4.753866 4.224490 11 12 13 14 15 11 Br 0.000000 12 N 3.388446 0.000000 13 O 3.245732 1.202103 0.000000 14 O 4.406325 1.201659 2.168054 0.000000 15 H 2.945513 2.099533 3.041941 2.494234 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782502 -0.332452 -0.617646 2 6 0 0.255283 0.579669 -0.049950 3 6 0 -0.108159 1.772777 0.557910 4 6 0 -1.429374 2.197028 0.441595 5 6 0 -2.451124 1.443201 -0.209896 6 6 0 -2.160200 0.229303 -0.712625 7 1 0 -2.906005 -0.409190 -1.168383 8 1 0 -3.449212 1.849715 -0.277623 9 1 0 -1.689321 3.168821 0.845597 10 1 0 0.630775 2.395141 1.041101 11 35 0 2.003592 0.055601 -0.177680 12 7 0 -0.919041 -1.599406 0.270347 13 8 0 -0.352108 -1.591018 1.330332 14 8 0 -1.617851 -2.454414 -0.203585 15 1 0 -0.462553 -0.728386 -1.584642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3497074 0.8284957 0.5783913 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 773.9694981823 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 383 RedAO= T EigKep= 5.17D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/567396/Gau-13276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002044 0.001104 -0.002558 Ang= 0.40 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.003346 -0.002179 0.004943 Ang= -0.73 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3010.62538630 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0018 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004314405 -0.007292656 0.005746620 2 6 0.009173716 0.002418570 0.005400987 3 6 -0.010701636 -0.003900765 -0.007954643 4 6 -0.002068009 -0.000140797 -0.002693138 5 6 -0.000610688 -0.000715188 0.003081978 6 6 -0.000789718 0.001717580 0.001709274 7 1 0.000127164 0.001048244 -0.000468273 8 1 0.000296138 -0.000052193 0.000029534 9 1 0.000570808 0.001816741 -0.000032227 10 1 -0.000634086 -0.000873512 0.000135730 11 35 0.003168012 0.001442284 -0.001186959 12 7 -0.004103797 0.012387254 -0.008934675 13 8 0.000431133 -0.007171416 -0.006015688 14 8 0.000996267 -0.000504057 0.011217918 15 1 -0.000169709 -0.000180090 -0.000036438 ------------------------------------------------------------------- Cartesian Forces: Max 0.012387254 RMS 0.004546727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013784212 RMS 0.002678554 Search for a local minimum. Step number 8 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 7 6 8 ITU= 0 -1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00265 0.00477 0.01421 0.01536 Eigenvalues --- 0.01605 0.02695 0.02811 0.02854 0.04538 Eigenvalues --- 0.05932 0.06954 0.08197 0.15867 0.15976 Eigenvalues --- 0.15994 0.16041 0.16278 0.18516 0.19703 Eigenvalues --- 0.21954 0.22669 0.23331 0.24650 0.25003 Eigenvalues --- 0.25964 0.28694 0.30992 0.31982 0.33198 Eigenvalues --- 0.33229 0.33256 0.33441 0.43900 0.45308 Eigenvalues --- 0.54093 0.56248 0.57672 0.84250 RFO step: Lambda=-3.70736928D-03 EMin= 2.29494595D-03 Quartic linear search produced a step of 0.00022. Iteration 1 RMS(Cart)= 0.09221418 RMS(Int)= 0.00426714 Iteration 2 RMS(Cart)= 0.00521144 RMS(Int)= 0.00080014 Iteration 3 RMS(Cart)= 0.00001481 RMS(Int)= 0.00080009 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82275 -0.00253 0.00000 -0.00692 -0.00783 2.81492 R2 2.81730 -0.00207 0.00000 -0.00665 -0.00689 2.81042 R3 2.93507 0.00625 0.00000 0.02622 0.02622 2.96130 R4 2.06509 0.00025 0.00000 0.00098 0.00098 2.06607 R5 2.62195 -0.01378 0.00001 -0.03714 -0.03776 2.58419 R6 3.45750 -0.00326 0.00001 -0.00920 -0.00919 3.44831 R7 2.63149 -0.00161 0.00000 -0.00077 -0.00047 2.63103 R8 2.04128 0.00003 0.00000 0.00031 0.00031 2.04160 R9 2.69686 -0.00377 0.00000 -0.00604 -0.00514 2.69173 R10 2.04856 0.00028 0.00000 0.00103 0.00103 2.04960 R11 2.54301 -0.00110 0.00000 -0.00123 -0.00057 2.54244 R12 2.04057 0.00026 0.00000 0.00093 0.00093 2.04150 R13 2.04546 0.00039 0.00000 0.00129 0.00129 2.04675 R14 2.27165 -0.00936 0.00000 -0.01927 -0.01927 2.25238 R15 2.27081 -0.01125 0.00000 -0.02134 -0.02135 2.24946 A1 2.02212 -0.00018 0.00000 0.00937 0.00711 2.02922 A2 1.91973 0.00129 0.00000 0.00739 0.00824 1.92796 A3 1.93278 -0.00014 0.00000 0.00049 0.00103 1.93380 A4 1.83646 -0.00077 0.00000 -0.00767 -0.00692 1.82954 A5 1.92912 0.00077 0.00000 0.00626 0.00683 1.93595 A6 1.80915 -0.00108 0.00000 -0.01946 -0.01984 1.78931 A7 2.10552 0.00112 0.00000 0.00876 0.00510 2.11062 A8 2.05154 0.00021 0.00000 -0.00241 -0.00078 2.05076 A9 2.12609 -0.00133 0.00000 -0.00656 -0.00492 2.12117 A10 2.06453 0.00161 0.00000 0.01227 0.00921 2.07374 A11 2.10857 -0.00127 0.00000 -0.00475 -0.00429 2.10428 A12 2.10699 -0.00026 0.00000 -0.00237 -0.00192 2.10508 A13 2.16095 0.00012 0.00000 0.00127 0.00044 2.16139 A14 2.05952 -0.00006 0.00000 -0.00014 0.00023 2.05974 A15 2.06232 -0.00004 0.00000 -0.00072 -0.00036 2.06195 A16 2.08546 -0.00145 0.00000 -0.00547 -0.00583 2.07963 A17 2.08465 0.00059 0.00000 0.00147 0.00164 2.08630 A18 2.11295 0.00086 0.00000 0.00411 0.00428 2.11723 A19 2.11282 -0.00095 0.00000 0.00004 -0.00145 2.11137 A20 2.02782 0.00033 0.00000 -0.00080 -0.00005 2.02777 A21 2.14176 0.00061 0.00000 0.00077 0.00150 2.14327 A22 2.04540 0.00010 0.00000 0.00068 0.00068 2.04607 A23 1.98891 -0.00034 0.00000 -0.00417 -0.00417 1.98474 A24 2.24849 0.00026 0.00000 0.00344 0.00344 2.25193 D1 0.18926 -0.00137 -0.00001 -0.16333 -0.16322 0.02603 D2 -2.96042 -0.00128 -0.00001 -0.19281 -0.19272 3.13004 D3 -1.88997 -0.00121 -0.00001 -0.16535 -0.16539 -2.05536 D4 1.24353 -0.00112 -0.00001 -0.19484 -0.19489 1.04865 D5 2.40389 -0.00057 -0.00001 -0.14634 -0.14668 2.25721 D6 -0.74579 -0.00048 0.00000 -0.17582 -0.17618 -0.92197 D7 -0.09235 0.00048 0.00001 0.07771 0.07741 -0.01494 D8 3.09044 0.00065 0.00001 0.07775 0.07745 -3.11529 D9 2.03190 0.00144 0.00000 0.08726 0.08718 2.11908 D10 -1.06849 0.00160 0.00001 0.08730 0.08722 -0.98128 D11 -2.30881 0.00014 0.00000 0.06365 0.06375 -2.24506 D12 0.87398 0.00030 0.00000 0.06369 0.06379 0.93777 D13 0.17379 0.00006 0.00001 0.05003 0.04918 0.22298 D14 -2.99501 0.00062 -0.00001 0.04816 0.04731 -2.94770 D15 -2.01572 0.00001 0.00001 0.03913 0.04008 -1.97563 D16 1.09867 0.00057 -0.00001 0.03727 0.03821 1.13687 D17 2.24092 -0.00008 0.00001 0.04349 0.04340 2.28432 D18 -0.92789 0.00048 0.00000 0.04162 0.04152 -0.88636 D19 -0.17253 0.00169 0.00002 0.15958 0.15950 -0.01303 D20 3.05283 0.00058 0.00001 0.08997 0.08995 -3.14040 D21 2.97750 0.00159 0.00001 0.19032 0.19018 -3.11550 D22 -0.08032 0.00047 0.00000 0.12072 0.12063 0.04031 D23 0.05755 -0.00108 -0.00001 -0.06977 -0.06987 -0.01231 D24 -3.05313 -0.00164 -0.00001 -0.08553 -0.08567 -3.13880 D25 3.11545 -0.00001 0.00000 -0.00035 -0.00040 3.11506 D26 0.00477 -0.00057 0.00000 -0.01612 -0.01620 -0.01143 D27 0.03934 0.00005 0.00000 -0.01577 -0.01590 0.02344 D28 -3.11903 0.00005 0.00000 -0.00810 -0.00826 -3.12729 D29 -3.13321 0.00061 0.00000 0.00003 -0.00006 -3.13327 D30 -0.00840 0.00061 0.00000 0.00770 0.00758 -0.00082 D31 -0.01582 0.00043 0.00000 0.00773 0.00756 -0.00826 D32 3.08183 0.00025 0.00000 0.00765 0.00748 3.08931 D33 -3.14036 0.00044 0.00000 -0.00005 -0.00019 -3.14055 D34 -0.04271 0.00025 0.00000 -0.00013 -0.00027 -0.04298 Item Value Threshold Converged? Maximum Force 0.013784 0.000450 NO RMS Force 0.002679 0.000300 NO Maximum Displacement 0.505727 0.001800 NO RMS Displacement 0.092574 0.001200 NO Predicted change in Energy=-2.480252D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081434 -0.108586 0.121511 2 6 0 0.088702 -0.036868 1.609356 3 6 0 1.249570 -0.193637 2.314940 4 6 0 2.430179 -0.438480 1.618770 5 6 0 2.505981 -0.551964 0.200922 6 6 0 1.388061 -0.391121 -0.530167 7 1 0 1.386191 -0.417914 -1.612930 8 1 0 3.458075 -0.756408 -0.266836 9 1 0 3.342752 -0.563347 2.191462 10 1 0 1.247901 -0.141599 3.394051 11 35 0 -1.493250 0.326466 2.443139 12 7 0 -0.385003 1.256512 -0.490529 13 8 0 -0.434406 2.194621 0.243060 14 8 0 -0.613532 1.204793 -1.657604 15 1 0 -0.688031 -0.801180 -0.230024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489590 0.000000 3 C 2.486544 1.367494 0.000000 4 C 2.804856 2.375689 1.392279 0.000000 5 C 2.466032 2.844688 2.485164 1.424401 0.000000 6 C 1.487208 2.528120 2.855313 2.388762 1.345401 7 H 2.192342 3.494539 3.936639 3.396207 2.135874 8 H 3.460086 3.923074 3.443803 2.170981 1.080314 9 H 3.889435 3.347368 2.129165 1.084600 2.159298 10 H 3.474371 2.130692 1.080367 2.153496 3.456478 11 Br 2.838812 1.824768 2.794638 4.081425 4.668300 12 N 1.567051 2.511323 3.556039 3.904790 3.479436 13 O 2.363393 2.668323 3.582211 4.126942 4.023851 14 O 2.318014 3.564811 4.605198 4.764362 4.033815 15 H 1.093317 2.137945 3.255803 3.643189 3.232574 6 7 8 9 10 6 C 0.000000 7 H 1.083096 0.000000 8 H 2.118427 2.493843 0.000000 9 H 3.355257 4.280501 2.468563 0.000000 10 H 3.934641 5.016507 4.320296 2.452038 0.000000 11 Br 4.202075 5.029610 5.747365 4.923619 2.938917 12 N 2.420748 2.683396 4.344092 4.939749 4.439713 13 O 3.256583 3.685731 4.911210 5.066516 4.268118 14 O 2.797218 2.575668 4.728480 5.796017 5.549497 15 H 2.137380 2.522245 4.146512 4.708225 4.161347 11 12 13 14 15 11 Br 0.000000 12 N 3.271025 0.000000 13 O 3.074330 1.191907 0.000000 14 O 4.285027 1.190363 2.150435 0.000000 15 H 3.010941 2.096136 3.043512 2.463222 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.799199 -0.349497 -0.616217 2 6 0 0.197348 0.640919 -0.121397 3 6 0 -0.201286 1.851335 0.374611 4 6 0 -1.560299 2.153092 0.396202 5 6 0 -2.575128 1.276736 -0.084466 6 6 0 -2.224860 0.071190 -0.568282 7 1 0 -2.950276 -0.659355 -0.904694 8 1 0 -3.609079 1.587481 -0.046230 9 1 0 -1.861762 3.117715 0.789877 10 1 0 0.526615 2.565746 0.730939 11 35 0 1.955330 0.152469 -0.147756 12 7 0 -0.739233 -1.661166 0.239107 13 8 0 -0.125897 -1.618859 1.260220 14 8 0 -1.356158 -2.565821 -0.227763 15 1 0 -0.530413 -0.705061 -1.614550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3466782 0.8644592 0.5815758 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 779.3353900552 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 383 RedAO= T EigKep= 4.47D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567396/Gau-13276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999361 0.002530 -0.007751 -0.034798 Ang= 4.10 deg. ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3010.62693217 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0018 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004823483 0.001127390 0.004035244 2 6 -0.002676616 0.002475564 -0.004187205 3 6 0.002331212 -0.002881864 0.001115798 4 6 0.000916305 -0.002980037 -0.002862875 5 6 0.001046330 -0.000886842 0.004629358 6 6 -0.003666438 0.001010085 0.000136671 7 1 -0.000035635 -0.000547038 -0.000073337 8 1 -0.000019085 0.000512396 -0.000019022 9 1 0.000100743 0.001309838 -0.000206875 10 1 0.000351172 0.000737165 0.000086201 11 35 -0.001731094 -0.002199778 0.001803134 12 7 -0.000825047 0.001090077 -0.000832175 13 8 0.000746560 0.004249554 0.002941293 14 8 -0.001504989 -0.001367141 -0.006896079 15 1 0.000143099 -0.001649369 0.000329870 ------------------------------------------------------------------- Cartesian Forces: Max 0.006896079 RMS 0.002313285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007103654 RMS 0.001795138 Search for a local minimum. Step number 9 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.55D-03 DEPred=-2.48D-03 R= 6.23D-01 TightC=F SS= 1.41D+00 RLast= 5.74D-01 DXNew= 3.5676D-01 1.7223D+00 Trust test= 6.23D-01 RLast= 5.74D-01 DXMaxT set to 3.57D-01 ITU= 1 0 -1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.00320 0.00777 0.01416 0.01508 Eigenvalues --- 0.01637 0.02657 0.02757 0.02856 0.04584 Eigenvalues --- 0.05628 0.07007 0.08187 0.15745 0.15988 Eigenvalues --- 0.15999 0.16015 0.16203 0.18658 0.19871 Eigenvalues --- 0.21944 0.22237 0.23339 0.24631 0.24848 Eigenvalues --- 0.25971 0.27969 0.30975 0.31913 0.33193 Eigenvalues --- 0.33225 0.33257 0.33378 0.35445 0.45328 Eigenvalues --- 0.53538 0.54232 0.58246 0.90251 RFO step: Lambda=-2.61174387D-03 EMin= 2.11740579D-03 Quartic linear search produced a step of -0.15423. Iteration 1 RMS(Cart)= 0.07751938 RMS(Int)= 0.00559393 Iteration 2 RMS(Cart)= 0.00581495 RMS(Int)= 0.00255377 Iteration 3 RMS(Cart)= 0.00002213 RMS(Int)= 0.00255371 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00255371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81492 -0.00064 0.00121 -0.02460 -0.02211 2.79280 R2 2.81042 -0.00207 0.00106 -0.01246 -0.01139 2.79902 R3 2.96130 0.00582 -0.00404 0.03778 0.03373 2.99503 R4 2.06607 0.00083 -0.00015 0.00021 0.00006 2.06613 R5 2.58419 0.00393 0.00582 -0.05417 -0.04715 2.53704 R6 3.44831 0.00189 0.00142 -0.02438 -0.02296 3.42535 R7 2.63103 0.00015 0.00007 0.00039 0.00038 2.63141 R8 2.04160 0.00012 -0.00005 -0.00148 -0.00153 2.04007 R9 2.69173 -0.00385 0.00079 -0.00560 -0.00603 2.68569 R10 2.04960 -0.00018 -0.00016 -0.00163 -0.00179 2.04781 R11 2.54244 0.00197 0.00009 0.00101 -0.00012 2.54232 R12 2.04150 -0.00011 -0.00014 -0.00167 -0.00181 2.03969 R13 2.04675 0.00009 -0.00020 -0.00047 -0.00067 2.04608 R14 2.25238 0.00513 0.00297 -0.00069 0.00228 2.25466 R15 2.24946 0.00710 0.00329 0.01204 0.01533 2.26479 A1 2.02922 -0.00030 -0.00110 0.00792 0.00833 2.03756 A2 1.92796 0.00438 -0.00127 0.03419 0.03236 1.96032 A3 1.93380 -0.00141 -0.00016 -0.01365 -0.01420 1.91960 A4 1.82954 -0.00212 0.00107 -0.00467 -0.00466 1.82487 A5 1.93595 -0.00007 -0.00105 -0.00633 -0.00797 1.92798 A6 1.78931 -0.00035 0.00306 -0.01904 -0.01557 1.77374 A7 2.11062 -0.00115 -0.00079 0.00511 -0.00381 2.10681 A8 2.05076 0.00213 0.00012 0.00804 -0.00580 2.04496 A9 2.12117 -0.00092 0.00076 -0.00378 -0.01662 2.10455 A10 2.07374 0.00064 -0.00142 0.00596 0.00644 2.08018 A11 2.10428 -0.00007 0.00066 -0.00426 -0.00522 2.09906 A12 2.10508 -0.00056 0.00030 -0.00079 -0.00215 2.10293 A13 2.16139 -0.00060 -0.00007 -0.00126 -0.00149 2.15991 A14 2.05974 0.00035 -0.00003 0.00106 0.00100 2.06075 A15 2.06195 0.00025 0.00006 0.00052 0.00055 2.06251 A16 2.07963 0.00041 0.00090 -0.00962 -0.01012 2.06951 A17 2.08630 -0.00015 -0.00025 0.00346 0.00390 2.09020 A18 2.11723 -0.00026 -0.00066 0.00620 0.00623 2.12346 A19 2.11137 0.00099 0.00022 -0.00509 -0.00505 2.10632 A20 2.02777 -0.00048 0.00001 0.00046 0.00051 2.02829 A21 2.14327 -0.00049 -0.00023 0.00521 0.00502 2.14828 A22 2.04607 0.00070 -0.00010 0.00027 0.00017 2.04624 A23 1.98474 -0.00146 0.00064 -0.01176 -0.01111 1.97363 A24 2.25193 0.00074 -0.00053 0.01149 0.01096 2.26289 D1 0.02603 0.00044 0.02517 -0.16411 -0.13875 -0.11271 D2 3.13004 0.00213 0.02972 0.11462 0.14434 -3.00881 D3 -2.05536 0.00005 0.02551 -0.19001 -0.16461 -2.21997 D4 1.04865 0.00174 0.03006 0.08872 0.11847 1.16712 D5 2.25721 -0.00122 0.02262 -0.17875 -0.15581 2.10140 D6 -0.92197 0.00047 0.02717 0.09999 0.12728 -0.79469 D7 -0.01494 -0.00115 -0.01194 0.07751 0.06558 0.05064 D8 -3.11529 -0.00153 -0.01195 0.06195 0.04999 -3.06530 D9 2.11908 0.00267 -0.01345 0.12264 0.10910 2.22818 D10 -0.98128 0.00229 -0.01345 0.10709 0.09352 -0.88776 D11 -2.24506 0.00117 -0.00983 0.09574 0.08572 -2.15934 D12 0.93777 0.00079 -0.00984 0.08019 0.07013 1.00790 D13 0.22298 0.00093 -0.00759 0.11707 0.11028 0.33326 D14 -2.94770 0.00050 -0.00730 0.11761 0.11111 -2.83660 D15 -1.97563 0.00006 -0.00618 0.09000 0.08308 -1.89255 D16 1.13687 -0.00036 -0.00589 0.09053 0.08391 1.22078 D17 2.28432 0.00108 -0.00669 0.10637 0.09961 2.38393 D18 -0.88636 0.00065 -0.00640 0.10690 0.10043 -0.78593 D19 -0.01303 0.00035 -0.02460 0.16057 0.13526 0.12224 D20 -3.14040 -0.00009 -0.01387 0.08745 0.07285 -3.06755 D21 -3.11550 -0.00147 -0.02933 -0.12978 -0.15773 3.00995 D22 0.04031 -0.00192 -0.01860 -0.20289 -0.22014 -0.17984 D23 -0.01231 -0.00059 0.01078 -0.07071 -0.05967 -0.07198 D24 -3.13880 -0.00095 0.01321 -0.09580 -0.08254 3.06184 D25 3.11506 -0.00014 0.00006 0.00240 0.00286 3.11791 D26 -0.01143 -0.00050 0.00250 -0.02268 -0.02002 -0.03145 D27 0.02344 -0.00008 0.00245 -0.01595 -0.01352 0.00992 D28 -3.12729 0.00023 0.00127 -0.01134 -0.01029 -3.13758 D29 -3.13327 0.00028 0.00001 0.00917 0.00938 -3.12390 D30 -0.00082 0.00060 -0.00117 0.01378 0.01261 0.01179 D31 -0.00826 0.00094 -0.00117 0.00745 0.00594 -0.00232 D32 3.08931 0.00136 -0.00115 0.02391 0.02250 3.11180 D33 -3.14055 0.00062 0.00003 0.00277 0.00266 -3.13789 D34 -0.04298 0.00104 0.00004 0.01924 0.01921 -0.02377 Item Value Threshold Converged? Maximum Force 0.007104 0.000450 NO RMS Force 0.001795 0.000300 NO Maximum Displacement 0.279987 0.001800 NO RMS Displacement 0.077574 0.001200 NO Predicted change in Energy=-1.802758D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107836 -0.049797 0.151098 2 6 0 0.128464 0.064988 1.624377 3 6 0 1.242228 -0.217824 2.318620 4 6 0 2.423713 -0.479516 1.629698 5 6 0 2.512736 -0.549920 0.213029 6 6 0 1.399164 -0.342384 -0.512794 7 1 0 1.388908 -0.352108 -1.595442 8 1 0 3.462538 -0.760924 -0.254266 9 1 0 3.327952 -0.631187 2.207327 10 1 0 1.230440 -0.197861 3.397930 11 35 0 -1.470467 0.211002 2.465611 12 7 0 -0.408641 1.275163 -0.548647 13 8 0 -0.380108 2.279433 0.094897 14 8 0 -0.747466 1.104680 -1.685519 15 1 0 -0.652673 -0.772459 -0.156799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477888 0.000000 3 C 2.452189 1.342545 0.000000 4 C 2.781043 2.358957 1.392480 0.000000 5 C 2.457133 2.838092 2.481530 1.421208 0.000000 6 C 1.481178 2.519549 2.838494 2.378818 1.345337 7 H 2.186994 3.482804 3.919111 3.389481 2.138384 8 H 3.453122 3.915033 3.441581 2.169716 1.079357 9 H 3.864614 3.325840 2.129202 1.083655 2.156016 10 H 3.438616 2.104502 1.079559 2.151714 3.451350 11 Br 2.813543 1.812616 2.750312 4.042302 4.638861 12 N 1.584900 2.544609 3.629821 3.980743 3.527821 13 O 2.380453 2.738926 3.716613 4.222419 4.048177 14 O 2.331849 3.578215 4.662728 4.853526 4.119600 15 H 1.093350 2.117565 3.166381 3.569529 3.194701 6 7 8 9 10 6 C 0.000000 7 H 1.082741 0.000000 8 H 2.121208 2.503163 0.000000 9 H 3.347041 4.277713 2.468681 0.000000 10 H 3.917028 4.998266 4.317156 2.450482 0.000000 11 Br 4.172758 4.998527 5.716372 4.878609 2.886397 12 N 2.426088 2.641018 4.383873 5.019132 4.520161 13 O 3.226301 3.593282 4.912394 5.165634 4.431802 14 O 2.842059 2.587362 4.822147 5.897162 5.608046 15 H 2.126437 2.532676 4.116382 4.631892 4.063542 11 12 13 14 15 11 Br 0.000000 12 N 3.368332 0.000000 13 O 3.329800 1.193114 0.000000 14 O 4.307351 1.198476 2.164458 0.000000 15 H 2.917707 2.099012 3.074359 2.422731 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796741 -0.289348 -0.540969 2 6 0 0.246051 0.593443 0.022427 3 6 0 -0.042683 1.855426 0.378038 4 6 0 -1.367654 2.282772 0.349235 5 6 0 -2.445269 1.483150 -0.118934 6 6 0 -2.181349 0.236633 -0.550761 7 1 0 -2.949006 -0.443871 -0.897090 8 1 0 -3.448531 1.881231 -0.115938 9 1 0 -1.589903 3.279731 0.711155 10 1 0 0.738259 2.515306 0.724642 11 35 0 1.968220 0.055167 -0.150685 12 7 0 -0.900044 -1.668694 0.232750 13 8 0 -0.431718 -1.716324 1.329073 14 8 0 -1.481562 -2.513106 -0.387856 15 1 0 -0.506106 -0.619400 -1.541974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2889297 0.8651314 0.5738864 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 775.4752001562 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 383 RedAO= T EigKep= 4.30D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567396/Gau-13276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999304 -0.007290 0.008092 0.035687 Ang= -4.28 deg. ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3010.62419754 A.U. after 16 cycles NFock= 16 Conv=0.71D-08 -V/T= 2.0018 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002619687 0.011729132 -0.007612819 2 6 -0.019850946 -0.015232054 -0.014499609 3 6 0.023354134 0.003895130 0.013852903 4 6 0.005129548 0.000645400 -0.004113456 5 6 0.001966105 -0.001423861 0.005485411 6 6 -0.003692161 0.000616301 -0.000920719 7 1 0.000316808 -0.000075735 -0.000644624 8 1 0.000408980 0.000119588 -0.000311616 9 1 0.000177316 -0.001330072 0.000421762 10 1 0.001092880 -0.001178747 0.000980870 11 35 -0.011233970 0.008437592 0.005385969 12 7 -0.002709673 -0.005273865 -0.006136855 13 8 0.000109918 -0.001633113 0.001697843 14 8 0.002144870 0.002587499 0.005890161 15 1 0.000166502 -0.001883195 0.000524778 ------------------------------------------------------------------- Cartesian Forces: Max 0.023354134 RMS 0.007065775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029259547 RMS 0.004416016 Search for a local minimum. Step number 10 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 10 9 DE= 2.73D-03 DEPred=-1.80D-03 R=-1.52D+00 Trust test=-1.52D+00 RLast= 5.80D-01 DXMaxT set to 1.78D-01 ITU= -1 1 0 -1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.75131. Iteration 1 RMS(Cart)= 0.05807517 RMS(Int)= 0.00276156 Iteration 2 RMS(Cart)= 0.00324116 RMS(Int)= 0.00047094 Iteration 3 RMS(Cart)= 0.00000593 RMS(Int)= 0.00047093 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79280 0.00374 0.01661 0.00000 0.01640 2.80920 R2 2.79902 0.00062 0.00856 0.00000 0.00857 2.80759 R3 2.99503 -0.00410 -0.02534 0.00000 -0.02534 2.96969 R4 2.06613 0.00098 -0.00005 0.00000 -0.00005 2.06609 R5 2.53704 0.02926 0.03542 0.00000 0.03522 2.57226 R6 3.42535 0.01309 0.01725 0.00000 0.01725 3.44260 R7 2.63141 0.00346 -0.00029 0.00000 -0.00028 2.63113 R8 2.04007 0.00094 0.00115 0.00000 0.00115 2.04122 R9 2.68569 -0.00230 0.00453 0.00000 0.00474 2.69043 R10 2.04781 0.00056 0.00134 0.00000 0.00134 2.04915 R11 2.54232 0.00567 0.00009 0.00000 0.00030 2.54262 R12 2.03969 0.00047 0.00136 0.00000 0.00136 2.04105 R13 2.04608 0.00064 0.00050 0.00000 0.00050 2.04659 R14 2.25466 -0.00045 -0.00171 0.00000 -0.00171 2.25295 R15 2.26479 -0.00657 -0.01152 0.00000 -0.01152 2.25327 A1 2.03756 0.00009 -0.00626 0.00000 -0.00648 2.03107 A2 1.96032 -0.00247 -0.02431 0.00000 -0.02421 1.93611 A3 1.91960 0.00009 0.01067 0.00000 0.01072 1.93032 A4 1.82487 0.00243 0.00350 0.00000 0.00367 1.82854 A5 1.92798 -0.00068 0.00599 0.00000 0.00610 1.93407 A6 1.77374 0.00066 0.01169 0.00000 0.01163 1.78537 A7 2.10681 -0.00426 0.00286 0.00000 0.00449 2.11131 A8 2.04496 0.00147 0.00436 0.00000 0.00688 2.05185 A9 2.10455 0.00419 0.01249 0.00000 0.01500 2.11956 A10 2.08018 -0.00111 -0.00484 0.00000 -0.00511 2.07507 A11 2.09906 0.00201 0.00392 0.00000 0.00422 2.10328 A12 2.10293 -0.00085 0.00161 0.00000 0.00191 2.10484 A13 2.15991 -0.00065 0.00112 0.00000 0.00117 2.16108 A14 2.06075 0.00025 -0.00075 0.00000 -0.00076 2.05999 A15 2.06251 0.00040 -0.00042 0.00000 -0.00042 2.06208 A16 2.06951 0.00310 0.00760 0.00000 0.00787 2.07738 A17 2.09020 -0.00143 -0.00293 0.00000 -0.00307 2.08713 A18 2.12346 -0.00168 -0.00468 0.00000 -0.00482 2.11864 A19 2.10632 0.00313 0.00380 0.00000 0.00387 2.11019 A20 2.02829 -0.00122 -0.00038 0.00000 -0.00041 2.02787 A21 2.14828 -0.00191 -0.00377 0.00000 -0.00380 2.14449 A22 2.04624 -0.00447 -0.00013 0.00000 -0.00013 2.04612 A23 1.97363 0.00401 0.00835 0.00000 0.00835 1.98198 A24 2.26289 0.00046 -0.00824 0.00000 -0.00824 2.25465 D1 -0.11271 0.00305 0.10424 0.00000 0.10426 -0.00845 D2 -3.00881 -0.00389 -0.10844 0.00000 -0.10854 -3.11735 D3 -2.21997 0.00172 0.12368 0.00000 0.12377 -2.09621 D4 1.16712 -0.00522 -0.08901 0.00000 -0.08904 1.07808 D5 2.10140 0.00225 0.11706 0.00000 0.11707 2.21848 D6 -0.79469 -0.00469 -0.09563 0.00000 -0.09573 -0.89042 D7 0.05064 -0.00026 -0.04927 0.00000 -0.04929 0.00135 D8 -3.06530 -0.00019 -0.03756 0.00000 -0.03757 -3.10287 D9 2.22818 -0.00149 -0.08197 0.00000 -0.08197 2.14621 D10 -0.88776 -0.00142 -0.07026 0.00000 -0.07025 -0.95800 D11 -2.15934 0.00016 -0.06440 0.00000 -0.06439 -2.22373 D12 1.00790 0.00023 -0.05269 0.00000 -0.05267 0.95524 D13 0.33326 -0.00021 -0.08286 0.00000 -0.08298 0.25028 D14 -2.83660 -0.00019 -0.08347 0.00000 -0.08360 -2.92019 D15 -1.89255 -0.00048 -0.06242 0.00000 -0.06231 -1.95486 D16 1.22078 -0.00046 -0.06304 0.00000 -0.06293 1.15785 D17 2.38393 -0.00084 -0.07484 0.00000 -0.07483 2.30910 D18 -0.78593 -0.00081 -0.07546 0.00000 -0.07545 -0.86138 D19 0.12224 -0.00343 -0.10163 0.00000 -0.10156 0.02068 D20 -3.06755 -0.00219 -0.05474 0.00000 -0.05465 -3.12220 D21 3.00995 0.00331 0.11851 0.00000 0.11835 3.12830 D22 -0.17984 0.00455 0.16540 0.00000 0.16526 -0.01458 D23 -0.07198 0.00154 0.04483 0.00000 0.04483 -0.02716 D24 3.06184 0.00187 0.06202 0.00000 0.06204 3.12388 D25 3.11791 0.00022 -0.00215 0.00000 -0.00219 3.11573 D26 -0.03145 0.00055 0.01504 0.00000 0.01503 -0.01642 D27 0.00992 0.00086 0.01016 0.00000 0.01019 0.02011 D28 -3.13758 -0.00012 0.00773 0.00000 0.00777 -3.12981 D29 -3.12390 0.00054 -0.00704 0.00000 -0.00704 -3.13094 D30 0.01179 -0.00045 -0.00947 0.00000 -0.00946 0.00233 D31 -0.00232 -0.00107 -0.00446 0.00000 -0.00442 -0.00674 D32 3.11180 -0.00113 -0.01690 0.00000 -0.01688 3.09492 D33 -3.13789 -0.00007 -0.00200 0.00000 -0.00196 -3.13985 D34 -0.02377 -0.00013 -0.01443 0.00000 -0.01442 -0.03819 Item Value Threshold Converged? Maximum Force 0.029260 0.000450 NO RMS Force 0.004416 0.000300 NO Maximum Displacement 0.211560 0.001800 NO RMS Displacement 0.058229 0.001200 NO Predicted change in Energy=-3.128649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087799 -0.094189 0.128480 2 6 0 0.098440 -0.011637 1.612715 3 6 0 1.248224 -0.200111 2.316480 4 6 0 2.429030 -0.448779 1.621891 5 6 0 2.507799 -0.551398 0.204065 6 6 0 1.390799 -0.379122 -0.525999 7 1 0 1.386975 -0.401737 -1.608764 8 1 0 3.459355 -0.757269 -0.263614 9 1 0 3.339718 -0.580162 2.195680 10 1 0 1.244026 -0.156136 3.395742 11 35 0 -1.489001 0.297923 2.451142 12 7 0 -0.391055 1.261540 -0.505773 13 8 0 -0.420701 2.216866 0.206850 14 8 0 -0.647275 1.180005 -1.667442 15 1 0 -0.679509 -0.794507 -0.212334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486566 0.000000 3 C 2.478941 1.361180 0.000000 4 C 2.799531 2.371250 1.392334 0.000000 5 C 2.463971 2.842648 2.484397 1.423716 0.000000 6 C 1.485712 2.525734 2.851677 2.386673 1.345497 7 H 2.190996 3.491479 3.932867 3.394882 2.136585 8 H 3.458439 3.920755 3.443314 2.170683 1.080076 9 H 3.883872 3.341998 2.129174 1.084365 2.158575 10 H 3.466367 2.124249 1.080166 2.153235 3.455453 11 Br 2.834574 1.821746 2.785421 4.073842 4.663165 12 N 1.571490 2.519638 3.576139 3.924924 3.491986 13 O 2.367634 2.685552 3.616300 4.150780 4.029815 14 O 2.321474 3.568688 4.622691 4.789186 4.056450 15 H 1.093325 2.132813 3.234866 3.625869 3.223573 6 7 8 9 10 6 C 0.000000 7 H 1.083008 0.000000 8 H 2.119143 2.496115 0.000000 9 H 3.353542 4.280051 2.468563 0.000000 10 H 3.930817 5.012568 4.319714 2.451913 0.000000 11 Br 4.197024 5.024301 5.741912 4.914552 2.927093 12 N 2.422227 2.672914 4.354295 4.960684 4.461515 13 O 3.249270 3.663499 4.911379 5.091126 4.309464 14 O 2.808472 2.577504 4.752702 5.823918 5.567596 15 H 2.134737 2.524805 4.139349 4.690273 4.138323 11 12 13 14 15 11 Br 0.000000 12 N 3.298089 0.000000 13 O 3.140136 1.192207 0.000000 14 O 4.295266 1.192381 2.153924 0.000000 15 H 2.990449 2.096817 3.051403 2.452973 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.799372 -0.335320 -0.597870 2 6 0 0.209332 0.629293 -0.086091 3 6 0 -0.163938 1.854340 0.375145 4 6 0 -1.516111 2.186197 0.384785 5 6 0 -2.546305 1.327196 -0.092481 6 6 0 -2.216062 0.110955 -0.563713 7 1 0 -2.951913 -0.607874 -0.902407 8 1 0 -3.573725 1.658979 -0.062574 9 1 0 -1.799248 3.159204 0.770711 10 1 0 0.577010 2.556286 0.728735 11 35 0 1.960361 0.130577 -0.148846 12 7 0 -0.778301 -1.665957 0.237917 13 8 0 -0.198556 -1.646884 1.279497 14 8 0 -1.388452 -2.556514 -0.268439 15 1 0 -0.525836 -0.683860 -1.597399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3306001 0.8639628 0.5790439 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 778.0579136736 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 383 RedAO= T EigKep= 4.35D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/567396/Gau-13276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.001882 0.001894 0.008448 Ang= -1.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999595 0.005406 -0.006196 -0.027241 Ang= 3.26 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3010.62726279 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0018 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004274388 0.003876319 0.001402196 2 6 -0.007014042 -0.002266473 -0.006405649 3 6 0.007202014 -0.000852708 0.004034471 4 6 0.001841150 -0.002077181 -0.003270678 5 6 0.001190040 -0.000977632 0.004802171 6 6 -0.003527484 0.000912999 -0.000025781 7 1 0.000031671 -0.000417680 -0.000209933 8 1 0.000078024 0.000421432 -0.000080007 9 1 0.000141716 0.000648787 -0.000042757 10 1 0.000569724 0.000317597 0.000302960 11 35 -0.003503235 0.000691240 0.002057673 12 7 -0.001238518 -0.000554748 -0.002564747 13 8 0.000584205 0.002633196 0.002945249 14 8 -0.000753601 -0.000595296 -0.003346217 15 1 0.000123950 -0.001759854 0.000401047 ------------------------------------------------------------------- Cartesian Forces: Max 0.007202014 RMS 0.002644615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009893068 RMS 0.001670513 Search for a local minimum. Step number 11 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 10 9 11 ITU= 0 -1 1 0 -1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00546 0.01345 0.01494 0.01608 Eigenvalues --- 0.02310 0.02658 0.02851 0.02910 0.04229 Eigenvalues --- 0.05623 0.07128 0.08365 0.15905 0.15994 Eigenvalues --- 0.16010 0.16055 0.17080 0.18699 0.19877 Eigenvalues --- 0.21942 0.22384 0.23413 0.24736 0.25087 Eigenvalues --- 0.27072 0.27624 0.31010 0.31952 0.33189 Eigenvalues --- 0.33228 0.33248 0.33411 0.39712 0.45668 Eigenvalues --- 0.53693 0.54501 0.58067 0.82788 RFO step: Lambda=-9.48095918D-04 EMin= 2.29190610D-03 Quartic linear search produced a step of -0.02254. Iteration 1 RMS(Cart)= 0.02522325 RMS(Int)= 0.00057621 Iteration 2 RMS(Cart)= 0.00065167 RMS(Int)= 0.00012047 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00012047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80920 -0.00010 0.00013 -0.00462 -0.00444 2.80476 R2 2.80759 -0.00145 0.00006 -0.00802 -0.00788 2.79971 R3 2.96969 0.00292 -0.00019 0.01472 0.01453 2.98421 R4 2.06609 0.00091 0.00000 0.00298 0.00298 2.06906 R5 2.57226 0.00989 0.00027 0.02440 0.02464 2.59689 R6 3.44260 0.00412 0.00013 0.01418 0.01431 3.45691 R7 2.63113 0.00096 0.00000 0.00158 0.00150 2.63263 R8 2.04122 0.00031 0.00001 0.00026 0.00027 2.04149 R9 2.69043 -0.00349 0.00003 -0.00668 -0.00670 2.68373 R10 2.04915 0.00002 0.00001 -0.00034 -0.00033 2.04882 R11 2.54262 0.00271 0.00000 0.00407 0.00409 2.54671 R12 2.04105 0.00002 0.00001 -0.00022 -0.00021 2.04084 R13 2.04659 0.00022 0.00000 0.00033 0.00034 2.04693 R14 2.25295 0.00387 -0.00001 0.00363 0.00362 2.25656 R15 2.25327 0.00346 -0.00009 0.00222 0.00213 2.25541 A1 2.03107 -0.00009 -0.00004 0.00317 0.00277 2.03384 A2 1.93611 0.00200 -0.00018 0.02891 0.02863 1.96474 A3 1.93032 -0.00092 0.00008 -0.02245 -0.02259 1.90773 A4 1.82854 -0.00053 0.00002 0.00793 0.00754 1.83608 A5 1.93407 -0.00033 0.00004 -0.01647 -0.01658 1.91750 A6 1.78537 -0.00003 0.00009 0.00149 0.00185 1.78722 A7 2.11131 -0.00186 -0.00002 -0.00687 -0.00693 2.10438 A8 2.05185 0.00129 -0.00002 0.00765 0.00742 2.05927 A9 2.11956 0.00059 0.00004 0.00015 -0.00002 2.11954 A10 2.07507 0.00011 -0.00003 0.00142 0.00135 2.07642 A11 2.10328 0.00047 0.00002 -0.00029 -0.00026 2.10302 A12 2.10484 -0.00058 0.00001 -0.00114 -0.00113 2.10371 A13 2.16108 -0.00059 0.00001 -0.00246 -0.00262 2.15846 A14 2.05999 0.00032 -0.00001 0.00069 0.00060 2.06058 A15 2.06208 0.00026 0.00000 0.00199 0.00190 2.06398 A16 2.07738 0.00100 0.00005 0.00164 0.00167 2.07905 A17 2.08713 -0.00043 -0.00002 0.00070 0.00060 2.08773 A18 2.11864 -0.00057 -0.00003 -0.00249 -0.00260 2.11605 A19 2.11019 0.00143 0.00003 0.00345 0.00362 2.11381 A20 2.02787 -0.00064 0.00000 -0.00103 -0.00116 2.02671 A21 2.14449 -0.00079 -0.00003 -0.00188 -0.00204 2.14245 A22 2.04612 -0.00121 0.00000 -0.00402 -0.00402 2.04209 A23 1.98198 0.00022 0.00006 0.00108 0.00114 1.98312 A24 2.25465 0.00098 -0.00006 0.00290 0.00284 2.25749 D1 -0.00845 0.00095 0.00078 0.02970 0.03041 0.02196 D2 -3.11735 0.00057 -0.00081 -0.00209 -0.00298 -3.12032 D3 -2.09621 0.00015 0.00092 -0.00590 -0.00520 -2.10140 D4 1.07808 -0.00024 -0.00066 -0.03770 -0.03858 1.03950 D5 2.21848 -0.00043 0.00087 -0.01129 -0.01031 2.20817 D6 -0.89042 -0.00081 -0.00071 -0.04308 -0.04369 -0.93411 D7 0.00135 -0.00078 -0.00037 -0.00699 -0.00742 -0.00607 D8 -3.10287 -0.00107 -0.00028 -0.02258 -0.02291 -3.12578 D9 2.14621 0.00133 -0.00061 0.03818 0.03748 2.18370 D10 -0.95800 0.00104 -0.00052 0.02259 0.02199 -0.93601 D11 -2.22373 0.00090 -0.00048 0.03700 0.03639 -2.18734 D12 0.95524 0.00061 -0.00039 0.02141 0.02090 0.97614 D13 0.25028 0.00059 -0.00062 0.08054 0.08008 0.33037 D14 -2.92019 0.00037 -0.00062 0.07917 0.07871 -2.84148 D15 -1.95486 -0.00016 -0.00047 0.05373 0.05306 -1.90180 D16 1.15785 -0.00038 -0.00047 0.05236 0.05169 1.20954 D17 2.30910 0.00040 -0.00056 0.06829 0.06776 2.37686 D18 -0.86138 0.00018 -0.00056 0.06692 0.06639 -0.79499 D19 0.02068 -0.00060 -0.00076 -0.03311 -0.03385 -0.01317 D20 -3.12220 -0.00063 -0.00041 -0.04157 -0.04193 3.11906 D21 3.12830 -0.00019 0.00089 0.00006 0.00084 3.12914 D22 -0.01458 -0.00022 0.00124 -0.00840 -0.00724 -0.02182 D23 -0.02716 0.00005 0.00033 0.01457 0.01494 -0.01222 D24 3.12388 -0.00024 0.00046 -0.01458 -0.01410 3.10978 D25 3.11573 0.00008 -0.00002 0.02304 0.02302 3.13875 D26 -0.01642 -0.00021 0.00011 -0.00612 -0.00603 -0.02245 D27 0.02011 0.00012 0.00008 0.00801 0.00808 0.02819 D28 -3.12981 0.00003 0.00006 -0.01172 -0.01175 -3.14156 D29 -3.13094 0.00041 -0.00005 0.03719 0.03718 -3.09377 D30 0.00233 0.00032 -0.00007 0.01746 0.01734 0.01967 D31 -0.00674 0.00028 -0.00003 -0.01070 -0.01084 -0.01758 D32 3.09492 0.00059 -0.00013 0.00599 0.00573 3.10065 D33 -3.13985 0.00037 -0.00002 0.00938 0.00931 -3.13054 D34 -0.03819 0.00068 -0.00011 0.02607 0.02588 -0.01231 Item Value Threshold Converged? Maximum Force 0.009893 0.000450 NO RMS Force 0.001671 0.000300 NO Maximum Displacement 0.133382 0.001800 NO RMS Displacement 0.025188 0.001200 NO Predicted change in Energy=-4.970127D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095232 -0.076045 0.129678 2 6 0 0.090448 -0.026998 1.613077 3 6 0 1.252315 -0.215197 2.322386 4 6 0 2.433189 -0.468758 1.628093 5 6 0 2.510402 -0.560326 0.212984 6 6 0 1.396012 -0.363192 -0.518768 7 1 0 1.395068 -0.382390 -1.601784 8 1 0 3.461643 -0.759767 -0.257856 9 1 0 3.346535 -0.585044 2.200582 10 1 0 1.251259 -0.158636 3.401214 11 35 0 -1.501463 0.290943 2.456362 12 7 0 -0.404004 1.272506 -0.522992 13 8 0 -0.387066 2.247349 0.166441 14 8 0 -0.717858 1.161681 -1.669151 15 1 0 -0.657087 -0.794838 -0.211147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484217 0.000000 3 C 2.483178 1.374218 0.000000 4 C 2.804552 2.384075 1.393126 0.000000 5 C 2.464653 2.846204 2.480216 1.420168 0.000000 6 C 1.481541 2.522357 2.848633 2.386606 1.347661 7 H 2.186637 3.487645 3.930323 3.393708 2.137525 8 H 3.456933 3.924576 3.440253 2.167765 1.079966 9 H 3.888277 3.355396 2.130113 1.084190 2.156450 10 H 3.470759 2.135941 1.080310 2.153391 3.451319 11 Br 2.845623 1.829316 2.803109 4.092024 4.674662 12 N 1.579178 2.548722 3.612870 3.963436 3.520610 13 O 2.373210 2.737414 3.660575 4.179414 4.034914 14 O 2.329993 3.583202 4.659371 4.843474 4.114536 15 H 1.094901 2.115698 3.224995 3.610947 3.204352 6 7 8 9 10 6 C 0.000000 7 H 1.083186 0.000000 8 H 2.119476 2.493850 0.000000 9 H 3.353897 4.278701 2.467326 0.000000 10 H 3.927984 5.010063 4.316938 2.452249 0.000000 11 Br 4.204123 5.031085 5.753555 4.933139 2.944885 12 N 2.432197 2.671916 4.375347 4.993485 4.493045 13 O 3.234780 3.635678 4.902585 5.108813 4.351625 14 O 2.849046 2.617852 4.811647 5.877514 5.597255 15 H 2.120416 2.513031 4.119145 4.678616 4.134694 11 12 13 14 15 11 Br 0.000000 12 N 3.323316 0.000000 13 O 3.211408 1.194120 0.000000 14 O 4.288599 1.193510 2.158123 0.000000 15 H 3.001249 2.105993 3.077399 2.440785 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803986 -0.335554 -0.578039 2 6 0 0.209694 0.635765 -0.096486 3 6 0 -0.171915 1.870744 0.370071 4 6 0 -1.524643 2.203802 0.369504 5 6 0 -2.548023 1.339917 -0.103015 6 6 0 -2.215691 0.113139 -0.551078 7 1 0 -2.951315 -0.606272 -0.889600 8 1 0 -3.577333 1.665409 -0.072990 9 1 0 -1.812206 3.169963 0.768640 10 1 0 0.565055 2.568870 0.739618 11 35 0 1.968646 0.135565 -0.144297 12 7 0 -0.783593 -1.687512 0.237803 13 8 0 -0.257010 -1.666253 1.309335 14 8 0 -1.340046 -2.587630 -0.314115 15 1 0 -0.537842 -0.665996 -1.587388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3034976 0.8602429 0.5734208 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 774.4658769144 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 383 RedAO= T EigKep= 4.39D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567396/Gau-13276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000701 0.002708 -0.000887 Ang= -0.34 deg. ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3010.62755113 A.U. after 15 cycles NFock= 15 Conv=0.66D-08 -V/T= 2.0018 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000638727 0.000048002 0.000329426 2 6 0.002231862 0.002947033 0.000949264 3 6 -0.002305537 -0.000465283 -0.001397127 4 6 0.000139288 0.001484977 -0.001498916 5 6 0.000298664 -0.000510441 0.001584884 6 6 -0.000983916 0.000478566 -0.000207111 7 1 0.000323089 0.000249300 -0.000256045 8 1 0.000025475 -0.000333056 -0.000130234 9 1 -0.000038973 -0.000413607 0.000153601 10 1 -0.000096991 -0.000661718 0.000190725 11 35 0.000268001 0.000059601 -0.000441549 12 7 -0.001781463 -0.000210524 -0.000056820 13 8 0.000678345 -0.001330181 0.001289009 14 8 0.000817762 -0.000622655 0.000103327 15 1 -0.000214335 -0.000720013 -0.000612435 ------------------------------------------------------------------- Cartesian Forces: Max 0.002947033 RMS 0.000961164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002460416 RMS 0.000715988 Search for a local minimum. Step number 12 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 10 9 11 12 DE= -2.88D-04 DEPred=-4.97D-04 R= 5.80D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 3.0000D-01 6.4039D-01 Trust test= 5.80D-01 RLast= 2.13D-01 DXMaxT set to 3.00D-01 ITU= 1 0 -1 1 0 -1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.00519 0.01379 0.01552 0.01599 Eigenvalues --- 0.02621 0.02650 0.02875 0.02975 0.04126 Eigenvalues --- 0.05573 0.07041 0.08585 0.15912 0.15990 Eigenvalues --- 0.16001 0.16075 0.17608 0.18838 0.20006 Eigenvalues --- 0.21939 0.22205 0.23558 0.24580 0.25020 Eigenvalues --- 0.26308 0.29137 0.31103 0.31979 0.33195 Eigenvalues --- 0.33227 0.33256 0.33415 0.41974 0.45803 Eigenvalues --- 0.53362 0.54609 0.57195 0.82208 RFO step: Lambda=-2.70574177D-04 EMin= 2.61797720D-03 Quartic linear search produced a step of -0.27923. Iteration 1 RMS(Cart)= 0.03038372 RMS(Int)= 0.00048520 Iteration 2 RMS(Cart)= 0.00066991 RMS(Int)= 0.00009719 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00009719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80476 -0.00078 0.00124 -0.00566 -0.00451 2.80025 R2 2.79971 -0.00041 0.00220 -0.00449 -0.00237 2.79734 R3 2.98421 -0.00230 -0.00406 0.00063 -0.00343 2.98079 R4 2.06906 0.00081 -0.00083 0.00321 0.00238 2.07145 R5 2.59689 -0.00246 -0.00688 0.00556 -0.00134 2.59556 R6 3.45691 -0.00043 -0.00399 0.00548 0.00149 3.45839 R7 2.63263 0.00018 -0.00042 0.00039 0.00005 2.63267 R8 2.04149 0.00015 -0.00008 0.00048 0.00040 2.04189 R9 2.68373 -0.00114 0.00187 -0.00546 -0.00350 2.68023 R10 2.04882 0.00009 0.00009 -0.00018 -0.00009 2.04873 R11 2.54671 0.00034 -0.00114 0.00250 0.00138 2.54809 R12 2.04084 0.00014 0.00006 -0.00003 0.00002 2.04086 R13 2.04693 0.00025 -0.00009 0.00065 0.00056 2.04748 R14 2.25656 -0.00033 -0.00101 0.00253 0.00152 2.25808 R15 2.25541 -0.00026 -0.00060 0.00258 0.00199 2.25740 A1 2.03384 0.00035 -0.00077 0.00267 0.00177 2.03561 A2 1.96474 -0.00187 -0.00799 0.00488 -0.00304 1.96170 A3 1.90773 0.00069 0.00631 -0.00741 -0.00098 1.90675 A4 1.83608 0.00116 -0.00211 0.00969 0.00780 1.84388 A5 1.91750 -0.00051 0.00463 -0.01199 -0.00726 1.91024 A6 1.78722 0.00012 -0.00052 0.00231 0.00169 1.78892 A7 2.10438 0.00010 0.00193 -0.00291 -0.00150 2.10288 A8 2.05927 -0.00050 -0.00207 0.00202 -0.00012 2.05915 A9 2.11954 0.00039 0.00001 0.00091 0.00085 2.12039 A10 2.07642 0.00012 -0.00038 0.00153 0.00102 2.07744 A11 2.10302 -0.00002 0.00007 0.00003 0.00017 2.10319 A12 2.10371 -0.00010 0.00031 -0.00157 -0.00119 2.10252 A13 2.15846 0.00022 0.00073 -0.00103 -0.00030 2.15816 A14 2.06058 -0.00019 -0.00017 -0.00001 -0.00013 2.06045 A15 2.06398 -0.00002 -0.00053 0.00102 0.00053 2.06451 A16 2.07905 -0.00029 -0.00047 -0.00010 -0.00063 2.07842 A17 2.08773 0.00024 -0.00017 0.00092 0.00081 2.08855 A18 2.11605 0.00005 0.00072 -0.00085 -0.00007 2.11597 A19 2.11381 -0.00049 -0.00101 0.00056 -0.00076 2.11304 A20 2.02671 0.00051 0.00032 0.00147 0.00186 2.02857 A21 2.14245 -0.00002 0.00057 -0.00151 -0.00087 2.14158 A22 2.04209 -0.00234 0.00112 -0.01029 -0.00917 2.03292 A23 1.98312 0.00027 -0.00032 0.00240 0.00207 1.98519 A24 2.25749 0.00205 -0.00079 0.00768 0.00688 2.26437 D1 0.02196 -0.00072 -0.00849 -0.04975 -0.05820 -0.03624 D2 -3.12032 -0.00013 0.00083 -0.01693 -0.01608 -3.13640 D3 -2.10140 -0.00103 0.00145 -0.06930 -0.06776 -2.16916 D4 1.03950 -0.00043 0.01077 -0.03647 -0.02564 1.01386 D5 2.20817 -0.00055 0.00288 -0.07038 -0.06754 2.14063 D6 -0.93411 0.00005 0.01220 -0.03755 -0.02542 -0.95953 D7 -0.00607 0.00074 0.00207 0.04108 0.04317 0.03710 D8 -3.12578 0.00063 0.00640 0.01525 0.02166 -3.10412 D9 2.18370 -0.00053 -0.01047 0.05715 0.04674 2.23044 D10 -0.93601 -0.00063 -0.00614 0.03132 0.02522 -0.91079 D11 -2.18734 -0.00004 -0.01016 0.05945 0.04935 -2.13799 D12 0.97614 -0.00015 -0.00584 0.03362 0.02783 1.00397 D13 0.33037 0.00003 -0.02236 -0.01744 -0.03993 0.29044 D14 -2.84148 -0.00042 -0.02198 -0.02386 -0.04597 -2.88746 D15 -1.90180 -0.00003 -0.01482 -0.03125 -0.04592 -1.94772 D16 1.20954 -0.00048 -0.01443 -0.03768 -0.05197 1.15757 D17 2.37686 0.00005 -0.01892 -0.02257 -0.04150 2.33536 D18 -0.79499 -0.00040 -0.01854 -0.02899 -0.04755 -0.84253 D19 -0.01317 0.00045 0.00945 0.03319 0.04261 0.02944 D20 3.11906 0.00070 0.01171 0.03114 0.04281 -3.12132 D21 3.12914 -0.00016 -0.00023 -0.00079 -0.00101 3.12812 D22 -0.02182 0.00008 0.00202 -0.00284 -0.00081 -0.02263 D23 -0.01222 -0.00016 -0.00417 -0.00607 -0.01027 -0.02249 D24 3.10978 0.00025 0.00394 -0.00745 -0.00351 3.10626 D25 3.13875 -0.00040 -0.00643 -0.00403 -0.01048 3.12827 D26 -0.02245 0.00000 0.00168 -0.00540 -0.00372 -0.02617 D27 0.02819 0.00016 -0.00226 -0.00281 -0.00506 0.02313 D28 -3.14156 0.00012 0.00328 -0.00378 -0.00045 3.14118 D29 -3.09377 -0.00025 -0.01038 -0.00142 -0.01183 -3.10559 D30 0.01967 -0.00028 -0.00484 -0.00239 -0.00721 0.01245 D31 -0.01758 -0.00046 0.00303 -0.01615 -0.01304 -0.03062 D32 3.10065 -0.00035 -0.00160 0.01147 0.00993 3.11058 D33 -3.13054 -0.00043 -0.00260 -0.01519 -0.01775 3.13490 D34 -0.01231 -0.00031 -0.00723 0.01243 0.00523 -0.00708 Item Value Threshold Converged? Maximum Force 0.002460 0.000450 NO RMS Force 0.000716 0.000300 NO Maximum Displacement 0.155021 0.001800 NO RMS Displacement 0.030305 0.001200 NO Predicted change in Energy=-1.840472D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103696 -0.062844 0.133381 2 6 0 0.103286 0.008761 1.613479 3 6 0 1.257332 -0.219347 2.322473 4 6 0 2.435961 -0.484016 1.628460 5 6 0 2.515385 -0.559557 0.214385 6 6 0 1.404034 -0.340673 -0.517149 7 1 0 1.403902 -0.355906 -1.600524 8 1 0 3.464183 -0.768546 -0.257273 9 1 0 3.344209 -0.628632 2.202513 10 1 0 1.253272 -0.185623 3.402461 11 35 0 -1.486473 0.342186 2.456548 12 7 0 -0.430402 1.263510 -0.532653 13 8 0 -0.469100 2.232255 0.165829 14 8 0 -0.701055 1.145289 -1.690128 15 1 0 -0.633606 -0.805569 -0.192683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481829 0.000000 3 C 2.479414 1.373509 0.000000 4 C 2.802161 2.384204 1.393151 0.000000 5 C 2.463641 2.845816 2.478402 1.418317 0.000000 6 C 1.480289 2.520639 2.845996 2.385175 1.348389 7 H 2.186972 3.486316 3.928109 3.392329 2.137934 8 H 3.455936 3.924225 3.439026 2.166607 1.079979 9 H 3.886173 3.355117 2.130013 1.084142 2.155081 10 H 3.467489 2.135581 1.080521 2.152875 3.449142 11 Br 2.844257 1.830102 2.803884 4.093145 4.674966 12 N 1.577364 2.542656 3.633051 3.992530 3.543910 13 O 2.365720 2.714266 3.693513 4.237547 4.087019 14 O 2.330750 3.585036 4.668885 4.848560 4.108425 15 H 1.096162 2.113851 3.200830 3.583601 3.184708 6 7 8 9 10 6 C 0.000000 7 H 1.083482 0.000000 8 H 2.120100 2.493862 0.000000 9 H 3.353172 4.278114 2.466682 0.000000 10 H 3.925571 5.008147 4.315273 2.451152 0.000000 11 Br 4.202880 5.030054 5.753916 4.933813 2.946106 12 N 2.436965 2.669743 4.401462 5.030807 4.518834 13 O 3.255004 3.650578 4.965333 5.184021 4.391866 14 O 2.831142 2.586979 4.802608 5.887581 5.614729 15 H 2.115036 2.517072 4.098464 4.646642 4.107274 11 12 13 14 15 11 Br 0.000000 12 N 3.301431 0.000000 13 O 3.139236 1.194923 0.000000 14 O 4.296136 1.194563 2.163302 0.000000 15 H 3.010507 2.106646 3.063326 2.460231 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810052 -0.343341 -0.561522 2 6 0 0.190769 0.638703 -0.082183 3 6 0 -0.203444 1.882543 0.346753 4 6 0 -1.561090 2.194860 0.358035 5 6 0 -2.576032 1.304622 -0.076695 6 6 0 -2.229217 0.073713 -0.504170 7 1 0 -2.957854 -0.662358 -0.822325 8 1 0 -3.610126 1.613855 -0.039544 9 1 0 -1.857166 3.168826 0.730987 10 1 0 0.527793 2.605458 0.678734 11 35 0 1.957253 0.164424 -0.144391 12 7 0 -0.735951 -1.709174 0.224026 13 8 0 -0.144607 -1.695221 1.262274 14 8 0 -1.325543 -2.602085 -0.307078 15 1 0 -0.559241 -0.644560 -1.585208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3039051 0.8676438 0.5721368 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 775.4694049464 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 383 RedAO= T EigKep= 4.29D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567396/Gau-13276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.001098 -0.004041 -0.008565 Ang= -1.09 deg. ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3010.62773026 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0018 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000529340 0.003095503 -0.001252904 2 6 0.000299974 -0.001325587 0.002039788 3 6 -0.001591354 0.000379597 -0.000728273 4 6 0.000103946 0.000656023 -0.000512658 5 6 0.000055182 -0.000122721 0.000477169 6 6 -0.000403341 -0.001134581 -0.000367639 7 1 0.000161923 0.000558914 -0.000091701 8 1 0.000058309 -0.000043357 -0.000190431 9 1 -0.000044634 -0.000284863 0.000155713 10 1 -0.000057541 0.000113860 0.000073721 11 35 0.000684445 0.000004321 0.000105926 12 7 0.000477363 -0.001239467 0.000385907 13 8 -0.000437291 -0.000609744 -0.001899777 14 8 0.000307138 0.000690860 0.002026820 15 1 -0.000143460 -0.000738758 -0.000221663 ------------------------------------------------------------------- Cartesian Forces: Max 0.003095503 RMS 0.000888938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002106125 RMS 0.000543377 Search for a local minimum. Step number 13 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 10 9 11 12 13 DE= -1.79D-04 DEPred=-1.84D-04 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 5.0454D-01 6.0025D-01 Trust test= 9.73D-01 RLast= 2.00D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 -1 1 0 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00261 0.00387 0.01376 0.01558 0.01640 Eigenvalues --- 0.02632 0.02663 0.02868 0.03196 0.03907 Eigenvalues --- 0.05598 0.07015 0.08630 0.15897 0.15981 Eigenvalues --- 0.15999 0.16086 0.17640 0.18989 0.20059 Eigenvalues --- 0.21926 0.22528 0.23494 0.24681 0.24997 Eigenvalues --- 0.27928 0.30660 0.31628 0.33149 0.33226 Eigenvalues --- 0.33247 0.33345 0.34000 0.42547 0.46273 Eigenvalues --- 0.53241 0.54502 0.57376 0.90117 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-3.39232059D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92623 0.07377 Iteration 1 RMS(Cart)= 0.01523922 RMS(Int)= 0.00009479 Iteration 2 RMS(Cart)= 0.00013084 RMS(Int)= 0.00002020 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80025 0.00126 0.00033 0.00256 0.00291 2.80316 R2 2.79734 -0.00001 0.00017 -0.00201 -0.00182 2.79552 R3 2.98079 -0.00130 0.00025 -0.00336 -0.00311 2.97768 R4 2.07145 0.00066 -0.00018 0.00333 0.00316 2.07460 R5 2.59556 -0.00175 0.00010 -0.00411 -0.00401 2.59155 R6 3.45839 -0.00054 -0.00011 -0.00062 -0.00073 3.45766 R7 2.63267 0.00025 0.00000 0.00053 0.00051 2.63318 R8 2.04189 0.00008 -0.00003 0.00050 0.00047 2.04236 R9 2.68023 -0.00014 0.00026 -0.00257 -0.00233 2.67790 R10 2.04873 0.00008 0.00001 0.00020 0.00021 2.04894 R11 2.54809 0.00002 -0.00010 0.00108 0.00097 2.54906 R12 2.04086 0.00014 0.00000 0.00045 0.00045 2.04132 R13 2.04748 0.00008 -0.00004 0.00060 0.00056 2.04804 R14 2.25808 -0.00158 -0.00011 -0.00066 -0.00077 2.25731 R15 2.25740 -0.00211 -0.00015 -0.00094 -0.00108 2.25631 A1 2.03561 0.00004 -0.00013 0.00160 0.00141 2.03703 A2 1.96170 0.00061 0.00022 0.00956 0.00974 1.97144 A3 1.90675 -0.00014 0.00007 -0.00614 -0.00610 1.90065 A4 1.84388 -0.00019 -0.00058 0.00595 0.00530 1.84918 A5 1.91024 -0.00024 0.00054 -0.01105 -0.01053 1.89971 A6 1.78892 -0.00011 -0.00012 -0.00021 -0.00029 1.78863 A7 2.10288 -0.00012 0.00011 -0.00239 -0.00222 2.10066 A8 2.05915 0.00078 0.00001 0.00420 0.00420 2.06336 A9 2.12039 -0.00066 -0.00006 -0.00194 -0.00200 2.11838 A10 2.07744 0.00019 -0.00008 0.00136 0.00130 2.07874 A11 2.10319 -0.00017 -0.00001 -0.00069 -0.00071 2.10248 A12 2.10252 -0.00002 0.00009 -0.00068 -0.00060 2.10193 A13 2.15816 0.00022 0.00002 0.00056 0.00058 2.15873 A14 2.06045 -0.00022 0.00001 -0.00105 -0.00104 2.05941 A15 2.06451 0.00000 -0.00004 0.00053 0.00050 2.06501 A16 2.07842 -0.00010 0.00005 -0.00044 -0.00039 2.07803 A17 2.08855 0.00020 -0.00006 0.00141 0.00135 2.08989 A18 2.11597 -0.00011 0.00001 -0.00104 -0.00104 2.11493 A19 2.11304 -0.00022 0.00006 -0.00118 -0.00108 2.11196 A20 2.02857 0.00015 -0.00014 0.00149 0.00134 2.02991 A21 2.14158 0.00007 0.00006 -0.00031 -0.00026 2.14131 A22 2.03292 0.00154 0.00068 0.00111 0.00179 2.03471 A23 1.98519 -0.00018 -0.00015 -0.00032 -0.00047 1.98472 A24 2.26437 -0.00135 -0.00051 -0.00079 -0.00129 2.26308 D1 -0.03624 0.00034 0.00429 -0.01333 -0.00904 -0.04529 D2 -3.13640 0.00013 0.00119 -0.00979 -0.00861 3.13818 D3 -2.16916 0.00006 0.00500 -0.03095 -0.02598 -2.19514 D4 1.01386 -0.00016 0.00189 -0.02742 -0.02554 0.98832 D5 2.14063 -0.00007 0.00498 -0.03235 -0.02735 2.11327 D6 -0.95953 -0.00028 0.00188 -0.02881 -0.02692 -0.98645 D7 0.03710 -0.00029 -0.00318 0.01327 0.01009 0.04719 D8 -3.10412 -0.00010 -0.00160 0.01390 0.01231 -3.09182 D9 2.23044 0.00039 -0.00345 0.03190 0.02845 2.25889 D10 -0.91079 0.00058 -0.00186 0.03253 0.03067 -0.88012 D11 -2.13799 0.00007 -0.00364 0.02981 0.02615 -2.11184 D12 1.00397 0.00026 -0.00205 0.03044 0.02837 1.03233 D13 0.29044 0.00007 0.00295 -0.00128 0.00171 0.29214 D14 -2.88746 0.00013 0.00339 -0.00131 0.00212 -2.88533 D15 -1.94772 -0.00026 0.00339 -0.01426 -0.01092 -1.95864 D16 1.15757 -0.00020 0.00383 -0.01430 -0.01050 1.14707 D17 2.33536 0.00012 0.00306 -0.00421 -0.00115 2.33421 D18 -0.84253 0.00019 0.00351 -0.00424 -0.00073 -0.84326 D19 0.02944 -0.00019 -0.00314 0.00803 0.00489 0.03433 D20 -3.12132 -0.00018 -0.00316 0.00752 0.00436 -3.11695 D21 3.12812 0.00007 0.00007 0.00452 0.00459 3.13271 D22 -0.02263 0.00008 0.00006 0.00401 0.00406 -0.01857 D23 -0.02249 -0.00006 0.00076 -0.00212 -0.00136 -0.02385 D24 3.10626 0.00017 0.00026 0.00247 0.00272 3.10899 D25 3.12827 -0.00008 0.00077 -0.00161 -0.00084 3.12743 D26 -0.02617 0.00016 0.00027 0.00298 0.00325 -0.02292 D27 0.02313 0.00012 0.00037 0.00193 0.00230 0.02543 D28 3.14118 0.00012 0.00003 -0.00147 -0.00144 3.13974 D29 -3.10559 -0.00011 0.00087 -0.00266 -0.00179 -3.10738 D30 0.01245 -0.00012 0.00053 -0.00605 -0.00553 0.00693 D31 -0.03062 0.00006 0.00096 -0.00778 -0.00683 -0.03745 D32 3.11058 -0.00014 -0.00073 -0.00845 -0.00919 3.10140 D33 3.13490 0.00006 0.00131 -0.00437 -0.00306 3.13184 D34 -0.00708 -0.00014 -0.00039 -0.00503 -0.00542 -0.01251 Item Value Threshold Converged? Maximum Force 0.002106 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.056192 0.001800 NO RMS Displacement 0.015218 0.001200 NO Predicted change in Energy=-4.511325D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109513 -0.051573 0.135531 2 6 0 0.107694 0.016878 1.617321 3 6 0 1.258114 -0.224379 2.323743 4 6 0 2.435912 -0.493449 1.629474 5 6 0 2.517143 -0.562055 0.216382 6 6 0 1.408468 -0.328938 -0.515763 7 1 0 1.411780 -0.330120 -1.599535 8 1 0 3.465138 -0.773690 -0.256254 9 1 0 3.341243 -0.651049 2.204922 10 1 0 1.253532 -0.197310 3.404165 11 35 0 -1.476117 0.363170 2.465545 12 7 0 -0.442736 1.260029 -0.540938 13 8 0 -0.498836 2.234014 0.148318 14 8 0 -0.708823 1.128445 -1.697438 15 1 0 -0.617402 -0.808687 -0.186354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483371 0.000000 3 C 2.477381 1.371387 0.000000 4 C 2.799866 2.383523 1.393419 0.000000 5 C 2.462480 2.846618 2.477932 1.417086 0.000000 6 C 1.479324 2.522231 2.845406 2.384270 1.348903 7 H 2.187223 3.488439 3.927710 3.391463 2.138498 8 H 3.454731 3.925266 3.439344 2.166520 1.080218 9 H 3.884047 3.353690 2.129692 1.084251 2.154380 10 H 3.466119 2.133455 1.080770 2.152963 3.448436 11 Br 2.848719 1.829716 2.800240 4.091062 4.675564 12 N 1.575719 2.550780 3.647295 4.008988 3.557303 13 O 2.365197 2.727918 3.723311 4.271490 4.113242 14 O 2.328496 3.590252 4.676417 4.856773 4.114286 15 H 1.097833 2.112005 3.187407 3.566417 3.169920 6 7 8 9 10 6 C 0.000000 7 H 1.083778 0.000000 8 H 2.120151 2.493479 0.000000 9 H 3.352834 4.277816 2.467343 0.000000 10 H 3.925196 5.007963 4.315331 2.450020 0.000000 11 Br 4.205715 5.034429 5.754707 4.929860 2.940430 12 N 2.439755 2.662411 4.414583 5.050788 4.534865 13 O 3.263056 3.644205 4.992299 5.224883 4.425231 14 O 2.829000 2.575647 4.808023 5.898987 5.624483 15 H 2.107799 2.518668 4.083288 4.627517 4.094630 11 12 13 14 15 11 Br 0.000000 12 N 3.303207 0.000000 13 O 3.134434 1.194515 0.000000 14 O 4.301722 1.193988 2.161756 0.000000 15 H 3.023774 2.106140 3.063347 2.458498 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817224 -0.342988 -0.548198 2 6 0 0.189666 0.641370 -0.081720 3 6 0 -0.201023 1.888383 0.334241 4 6 0 -1.558430 2.202648 0.351579 5 6 0 -2.577141 1.310526 -0.066130 6 6 0 -2.235169 0.073251 -0.480548 7 1 0 -2.967968 -0.667858 -0.777765 8 1 0 -3.611124 1.620345 -0.024162 9 1 0 -1.849375 3.182685 0.712798 10 1 0 0.533140 2.614674 0.652942 11 35 0 1.955860 0.167276 -0.142196 12 7 0 -0.732632 -1.718045 0.216625 13 8 0 -0.125875 -1.720897 1.245559 14 8 0 -1.330918 -2.602395 -0.317779 15 1 0 -0.581074 -0.630996 -1.580924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2987925 0.8695737 0.5701406 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 775.2073516159 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 383 RedAO= T EigKep= 4.27D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567396/Gau-13276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001264 -0.001098 -0.000161 Ang= -0.19 deg. ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3010.62779422 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0018 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000533191 0.002210453 -0.000910361 2 6 -0.000762997 -0.000310325 0.000021618 3 6 0.000027417 0.000039214 0.000310514 4 6 0.000219973 -0.000067177 0.000147224 5 6 0.000134836 0.000023392 -0.000295776 6 6 0.000289082 -0.000477679 -0.000204553 7 1 -0.000030404 0.000213648 0.000070666 8 1 -0.000037194 -0.000011913 -0.000026272 9 1 -0.000032691 -0.000047803 0.000061617 10 1 0.000035885 0.000144053 -0.000053390 11 35 0.000250438 -0.000072452 -0.000091847 12 7 0.000729102 -0.001454541 0.001453076 13 8 -0.000296028 -0.000387757 -0.001118014 14 8 0.000069255 0.000408952 0.000582677 15 1 -0.000063482 -0.000210064 0.000052821 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210453 RMS 0.000563374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001754326 RMS 0.000302671 Search for a local minimum. Step number 14 out of a maximum of 83 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 10 9 11 12 13 14 DE= -6.40D-05 DEPred=-4.51D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 8.4853D-01 2.5757D-01 Trust test= 1.42D+00 RLast= 8.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 -1 1 0 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00222 0.00334 0.01336 0.01574 0.01649 Eigenvalues --- 0.02640 0.02699 0.02848 0.03010 0.03704 Eigenvalues --- 0.05562 0.07080 0.08622 0.15944 0.15967 Eigenvalues --- 0.15998 0.16085 0.17803 0.19040 0.20120 Eigenvalues --- 0.21939 0.22532 0.23160 0.24696 0.25824 Eigenvalues --- 0.27665 0.30605 0.31740 0.32971 0.33223 Eigenvalues --- 0.33230 0.33287 0.33977 0.45618 0.45853 Eigenvalues --- 0.53946 0.55511 0.57517 0.84630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.29752701D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51008 -0.47008 -0.04000 Iteration 1 RMS(Cart)= 0.01841486 RMS(Int)= 0.00019182 Iteration 2 RMS(Cart)= 0.00024282 RMS(Int)= 0.00003031 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80316 0.00006 0.00131 -0.00124 0.00008 2.80325 R2 2.79552 0.00037 -0.00102 0.00100 -0.00001 2.79551 R3 2.97768 -0.00175 -0.00172 -0.00834 -0.01006 2.96762 R4 2.07460 0.00017 0.00171 0.00118 0.00289 2.07749 R5 2.59155 0.00032 -0.00210 0.00237 0.00028 2.59182 R6 3.45766 -0.00027 -0.00031 -0.00164 -0.00195 3.45571 R7 2.63318 0.00028 0.00026 0.00040 0.00064 2.63383 R8 2.04236 -0.00005 0.00026 -0.00008 0.00018 2.04254 R9 2.67790 0.00032 -0.00133 -0.00050 -0.00184 2.67606 R10 2.04894 0.00001 0.00010 0.00001 0.00011 2.04905 R11 2.54906 0.00003 0.00055 0.00031 0.00086 2.54992 R12 2.04132 -0.00002 0.00023 -0.00010 0.00014 2.04145 R13 2.04804 -0.00007 0.00031 -0.00015 0.00016 2.04820 R14 2.25731 -0.00094 -0.00033 -0.00049 -0.00082 2.25649 R15 2.25631 -0.00063 -0.00047 0.00136 0.00089 2.25720 A1 2.03703 0.00003 0.00079 0.00035 0.00101 2.03804 A2 1.97144 0.00009 0.00485 0.00366 0.00842 1.97986 A3 1.90065 -0.00008 -0.00315 -0.00483 -0.00803 1.89262 A4 1.84918 0.00006 0.00302 0.00525 0.00817 1.85735 A5 1.89971 -0.00007 -0.00566 -0.00501 -0.01071 1.88900 A6 1.78863 -0.00004 -0.00008 0.00047 0.00047 1.78910 A7 2.10066 -0.00007 -0.00119 -0.00110 -0.00228 2.09838 A8 2.06336 0.00012 0.00214 0.00096 0.00307 2.06642 A9 2.11838 -0.00005 -0.00099 -0.00001 -0.00102 2.11736 A10 2.07874 0.00005 0.00070 0.00077 0.00147 2.08020 A11 2.10248 -0.00001 -0.00035 -0.00009 -0.00044 2.10204 A12 2.10193 -0.00003 -0.00035 -0.00068 -0.00103 2.10090 A13 2.15873 -0.00002 0.00028 -0.00017 0.00008 2.15881 A14 2.05941 -0.00004 -0.00053 -0.00040 -0.00092 2.05849 A15 2.06501 0.00007 0.00027 0.00055 0.00084 2.06585 A16 2.07803 -0.00007 -0.00022 -0.00032 -0.00056 2.07747 A17 2.08989 0.00008 0.00072 0.00058 0.00131 2.09120 A18 2.11493 -0.00002 -0.00053 -0.00031 -0.00084 2.11409 A19 2.11196 0.00009 -0.00058 0.00034 -0.00023 2.11174 A20 2.02991 -0.00013 0.00076 -0.00060 0.00015 2.03005 A21 2.14131 0.00004 -0.00017 0.00026 0.00008 2.14140 A22 2.03471 0.00089 0.00054 0.00231 0.00285 2.03756 A23 1.98472 -0.00005 -0.00016 0.00026 0.00010 1.98482 A24 2.26308 -0.00084 -0.00039 -0.00252 -0.00291 2.26017 D1 -0.04529 0.00014 -0.00694 -0.00189 -0.00884 -0.05412 D2 3.13818 0.00007 -0.00503 0.00220 -0.00284 3.13534 D3 -2.19514 -0.00005 -0.01596 -0.01273 -0.02871 -2.22385 D4 0.98832 -0.00012 -0.01406 -0.00864 -0.02272 0.96560 D5 2.11327 0.00000 -0.01665 -0.01239 -0.02902 2.08425 D6 -0.98645 -0.00007 -0.01475 -0.00831 -0.02303 -1.00948 D7 0.04719 -0.00008 0.00687 0.00735 0.01424 0.06144 D8 -3.09182 -0.00003 0.00714 0.00500 0.01216 -3.07966 D9 2.25889 0.00012 0.01638 0.01692 0.03332 2.29222 D10 -0.88012 0.00016 0.01665 0.01456 0.03124 -0.84888 D11 -2.11184 0.00007 0.01531 0.01776 0.03304 -2.07881 D12 1.03233 0.00012 0.01558 0.01540 0.03095 1.06328 D13 0.29214 0.00003 -0.00073 -0.01733 -0.01800 0.27415 D14 -2.88533 0.00007 -0.00076 -0.01617 -0.01687 -2.90221 D15 -1.95864 -0.00012 -0.00741 -0.02446 -0.03192 -1.99055 D16 1.14707 -0.00008 -0.00744 -0.02330 -0.03079 1.11628 D17 2.33421 -0.00005 -0.00224 -0.02106 -0.02330 2.31091 D18 -0.84326 -0.00001 -0.00227 -0.01990 -0.02218 -0.86544 D19 0.03433 -0.00013 0.00420 -0.00454 -0.00035 0.03398 D20 -3.11695 -0.00012 0.00394 -0.00465 -0.00072 -3.11767 D21 3.13271 -0.00005 0.00230 -0.00873 -0.00642 3.12629 D22 -0.01857 -0.00005 0.00204 -0.00884 -0.00679 -0.02536 D23 -0.02385 0.00005 -0.00111 0.00632 0.00521 -0.01864 D24 3.10899 0.00006 0.00125 0.00356 0.00481 3.11380 D25 3.12743 0.00005 -0.00085 0.00643 0.00558 3.13301 D26 -0.02292 0.00006 0.00151 0.00367 0.00518 -0.01774 D27 0.02543 0.00001 0.00097 -0.00093 0.00004 0.02547 D28 3.13974 0.00002 -0.00075 -0.00289 -0.00364 3.13610 D29 -3.10738 0.00000 -0.00138 0.00184 0.00045 -3.10693 D30 0.00693 0.00000 -0.00311 -0.00012 -0.00323 0.00370 D31 -0.03745 0.00001 -0.00400 -0.00597 -0.00998 -0.04742 D32 3.10140 -0.00004 -0.00429 -0.00347 -0.00775 3.09364 D33 3.13184 0.00000 -0.00227 -0.00401 -0.00628 3.12555 D34 -0.01251 -0.00005 -0.00256 -0.00150 -0.00406 -0.01657 Item Value Threshold Converged? Maximum Force 0.001754 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.099871 0.001800 NO RMS Displacement 0.018371 0.001200 NO Predicted change in Energy=-2.683943D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115462 -0.037075 0.137627 2 6 0 0.112659 0.029448 1.619546 3 6 0 1.261323 -0.225363 2.324350 4 6 0 2.436647 -0.506323 1.629913 5 6 0 2.518928 -0.568022 0.217540 6 6 0 1.413768 -0.315732 -0.514402 7 1 0 1.419482 -0.303795 -1.598181 8 1 0 3.464861 -0.786251 -0.256393 9 1 0 3.338621 -0.678756 2.206487 10 1 0 1.257869 -0.199499 3.404901 11 35 0 -1.466814 0.381317 2.471333 12 7 0 -0.456585 1.255423 -0.546735 13 8 0 -0.551686 2.228877 0.138225 14 8 0 -0.699553 1.116861 -1.707983 15 1 0 -0.600359 -0.809824 -0.177109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483414 0.000000 3 C 2.475926 1.371534 0.000000 4 C 2.799110 2.384969 1.393760 0.000000 5 C 2.462710 2.848283 2.477424 1.416112 0.000000 6 C 1.479321 2.523047 2.844278 2.383420 1.349359 7 H 2.187382 3.488926 3.926502 3.390610 2.139028 8 H 3.454705 3.927056 3.439536 2.166502 1.080289 9 H 3.883387 3.354531 2.129465 1.084309 2.154082 10 H 3.465048 2.133404 1.080866 2.152728 3.447512 11 Br 2.850409 1.828685 2.798642 4.090587 4.676212 12 N 1.570395 2.553395 3.658834 4.026455 3.572498 13 O 2.362123 2.733707 3.753590 4.317011 4.154227 14 O 2.324241 3.593690 4.680418 4.859221 4.111580 15 H 1.099363 2.107307 3.172499 3.546949 3.153437 6 7 8 9 10 6 C 0.000000 7 H 1.083860 0.000000 8 H 2.120127 2.493337 0.000000 9 H 3.352623 4.277755 2.468455 0.000000 10 H 3.924123 5.006778 4.315108 2.448552 0.000000 11 Br 4.206927 5.035973 5.755442 4.928093 2.938162 12 N 2.442907 2.656375 4.430628 5.071969 4.546601 13 O 3.280849 3.648978 5.037794 5.278875 4.454511 14 O 2.818348 2.553553 4.803259 5.903742 5.630798 15 H 2.101095 2.520966 4.066061 4.605895 4.081213 11 12 13 14 15 11 Br 0.000000 12 N 3.300509 0.000000 13 O 3.113572 1.194081 0.000000 14 O 4.312354 1.194458 2.160308 0.000000 15 H 3.030479 2.102983 3.055407 2.462830 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822422 -0.346211 -0.531067 2 6 0 0.185409 0.642534 -0.075901 3 6 0 -0.207480 1.892868 0.328337 4 6 0 -1.565390 2.206542 0.344412 5 6 0 -2.583882 1.308421 -0.057366 6 6 0 -2.241335 0.065131 -0.454431 7 1 0 -2.974261 -0.683420 -0.732358 8 1 0 -3.618637 1.615802 -0.014662 9 1 0 -1.855205 3.191724 0.692480 10 1 0 0.525870 2.623305 0.639673 11 35 0 1.952498 0.176589 -0.142061 12 7 0 -0.720257 -1.727867 0.208345 13 8 0 -0.079897 -1.752043 1.215907 14 8 0 -1.340646 -2.601970 -0.318715 15 1 0 -0.598479 -0.616570 -1.572871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2958951 0.8721871 0.5681492 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 775.2819426755 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 383 RedAO= T EigKep= 4.26D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567396/Gau-13276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001531 -0.001893 -0.001920 Ang= -0.36 deg. ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3010.62782677 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0018 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000663171 0.000806457 -0.000878305 2 6 -0.000290513 -0.000104200 -0.000115433 3 6 0.000443592 0.000029606 0.000271026 4 6 0.000002503 -0.000110102 0.000833842 5 6 -0.000147660 0.000089955 -0.000920711 6 6 0.000628994 -0.000136961 -0.000054274 7 1 -0.000118078 0.000034365 0.000139514 8 1 -0.000047343 0.000015881 0.000050163 9 1 -0.000032730 0.000052316 -0.000007408 10 1 -0.000050666 -0.000025053 -0.000093726 11 35 -0.000168349 -0.000050660 0.000135523 12 7 0.000643853 -0.000905846 0.000835789 13 8 -0.000139519 0.000106943 -0.000475964 14 8 -0.000070083 0.000086357 0.000174012 15 1 0.000009171 0.000110941 0.000105951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000920711 RMS 0.000383137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000973518 RMS 0.000200511 Search for a local minimum. Step number 15 out of a maximum of 83 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 10 9 11 12 13 14 15 DE= -3.25D-05 DEPred=-2.68D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 8.4853D-01 3.2601D-01 Trust test= 1.21D+00 RLast= 1.09D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 -1 1 0 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00289 0.00294 0.01294 0.01587 0.01654 Eigenvalues --- 0.02633 0.02671 0.02829 0.03052 0.03633 Eigenvalues --- 0.05542 0.07081 0.08650 0.15960 0.15968 Eigenvalues --- 0.16000 0.16126 0.17362 0.19071 0.20225 Eigenvalues --- 0.21903 0.22225 0.22611 0.24706 0.25475 Eigenvalues --- 0.26280 0.30561 0.31977 0.33104 0.33225 Eigenvalues --- 0.33246 0.33291 0.33997 0.45501 0.46435 Eigenvalues --- 0.53925 0.56750 0.57962 0.83298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-5.23467260D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09133 -0.08425 -0.08613 0.07904 Iteration 1 RMS(Cart)= 0.00333428 RMS(Int)= 0.00001674 Iteration 2 RMS(Cart)= 0.00001274 RMS(Int)= 0.00001169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80325 0.00025 0.00038 0.00074 0.00113 2.80438 R2 2.79551 0.00029 0.00017 0.00087 0.00106 2.79657 R3 2.96762 -0.00097 -0.00067 -0.00440 -0.00507 2.96254 R4 2.07749 -0.00012 0.00010 -0.00005 0.00005 2.07754 R5 2.59182 0.00043 0.00010 0.00055 0.00066 2.59248 R6 3.45571 0.00020 -0.00030 0.00087 0.00057 3.45628 R7 2.63383 -0.00005 0.00006 -0.00022 -0.00017 2.63366 R8 2.04254 -0.00009 -0.00001 -0.00019 -0.00020 2.04234 R9 2.67606 0.00076 0.00009 0.00094 0.00102 2.67708 R10 2.04905 -0.00004 0.00002 -0.00008 -0.00006 2.04899 R11 2.54992 -0.00023 -0.00002 -0.00040 -0.00043 2.54949 R12 2.04145 -0.00007 0.00001 -0.00014 -0.00012 2.04133 R13 2.04820 -0.00014 -0.00003 -0.00031 -0.00033 2.04787 R14 2.25649 -0.00017 -0.00020 0.00013 -0.00008 2.25641 R15 2.25720 -0.00017 -0.00008 0.00033 0.00024 2.25744 A1 2.03804 -0.00003 -0.00004 -0.00025 -0.00026 2.03777 A2 1.97986 0.00021 0.00108 0.00004 0.00112 1.98098 A3 1.89262 -0.00011 -0.00070 -0.00080 -0.00151 1.89111 A4 1.85735 -0.00013 0.00017 0.00078 0.00093 1.85828 A5 1.88900 0.00009 -0.00048 0.00018 -0.00031 1.88869 A6 1.78910 -0.00003 -0.00009 0.00011 0.00002 1.78912 A7 2.09838 -0.00001 -0.00011 -0.00015 -0.00020 2.09819 A8 2.06642 0.00010 0.00032 0.00027 0.00060 2.06702 A9 2.11736 -0.00009 -0.00017 -0.00021 -0.00038 2.11698 A10 2.08020 0.00001 0.00006 0.00021 0.00029 2.08049 A11 2.10204 -0.00004 -0.00006 -0.00028 -0.00035 2.10169 A12 2.10090 0.00003 0.00000 0.00011 0.00009 2.10099 A13 2.15881 -0.00008 0.00004 -0.00013 -0.00009 2.15872 A14 2.05849 0.00003 -0.00008 -0.00005 -0.00013 2.05836 A15 2.06585 0.00005 0.00004 0.00018 0.00022 2.06607 A16 2.07747 0.00003 0.00000 0.00013 0.00014 2.07761 A17 2.09120 -0.00003 0.00006 -0.00011 -0.00005 2.09115 A18 2.11409 0.00000 -0.00008 0.00001 -0.00008 2.11401 A19 2.11174 0.00008 0.00003 0.00006 0.00013 2.11187 A20 2.03005 -0.00017 -0.00012 -0.00062 -0.00076 2.02930 A21 2.14140 0.00009 0.00007 0.00056 0.00063 2.14202 A22 2.03756 0.00064 0.00100 0.00125 0.00225 2.03981 A23 1.98482 -0.00021 -0.00016 -0.00049 -0.00064 1.98417 A24 2.26017 -0.00043 -0.00082 -0.00081 -0.00162 2.25854 D1 -0.05412 0.00004 0.00373 -0.00287 0.00086 -0.05326 D2 3.13534 0.00005 0.00095 -0.00058 0.00037 3.13570 D3 -2.22385 0.00006 0.00255 -0.00379 -0.00125 -2.22510 D4 0.96560 0.00007 -0.00023 -0.00150 -0.00174 0.96387 D5 2.08425 0.00005 0.00249 -0.00346 -0.00096 2.08328 D6 -1.00948 0.00006 -0.00028 -0.00117 -0.00145 -1.01093 D7 0.06144 -0.00006 -0.00204 0.00269 0.00065 0.06209 D8 -3.07966 -0.00006 -0.00051 0.00154 0.00102 -3.07863 D9 2.29222 0.00009 -0.00045 0.00323 0.00277 2.29499 D10 -0.84888 0.00009 0.00108 0.00208 0.00315 -0.84574 D11 -2.07881 0.00004 -0.00070 0.00379 0.00309 -2.07572 D12 1.06328 0.00003 0.00083 0.00263 0.00346 1.06674 D13 0.27415 0.00004 0.00152 0.00825 0.00979 0.28393 D14 -2.90221 0.00008 0.00211 0.00708 0.00920 -2.89301 D15 -1.99055 0.00002 0.00064 0.00792 0.00855 -1.98201 D16 1.11628 0.00007 0.00122 0.00675 0.00796 1.12424 D17 2.31091 -0.00001 0.00114 0.00739 0.00854 2.31945 D18 -0.86544 0.00004 0.00173 0.00622 0.00795 -0.85749 D19 0.03398 -0.00001 -0.00337 0.00134 -0.00202 0.03196 D20 -3.11767 0.00000 -0.00342 0.00527 0.00186 -3.11581 D21 3.12629 -0.00002 -0.00047 -0.00101 -0.00149 3.12480 D22 -0.02536 0.00000 -0.00053 0.00293 0.00239 -0.02297 D23 -0.01864 0.00001 0.00128 0.00057 0.00185 -0.01678 D24 3.11380 -0.00001 0.00074 0.00196 0.00270 3.11650 D25 3.13301 -0.00001 0.00133 -0.00336 -0.00203 3.13098 D26 -0.01774 -0.00003 0.00079 -0.00197 -0.00118 -0.01892 D27 0.02547 -0.00002 0.00042 -0.00077 -0.00035 0.02512 D28 3.13610 0.00001 -0.00031 0.00043 0.00012 3.13622 D29 -3.10693 0.00000 0.00096 -0.00217 -0.00120 -3.10813 D30 0.00370 0.00003 0.00024 -0.00096 -0.00073 0.00297 D31 -0.04742 0.00005 0.00007 -0.00096 -0.00090 -0.04832 D32 3.09364 0.00005 -0.00156 0.00027 -0.00130 3.09235 D33 3.12555 0.00001 0.00081 -0.00218 -0.00137 3.12418 D34 -0.01657 0.00001 -0.00082 -0.00095 -0.00177 -0.01834 Item Value Threshold Converged? Maximum Force 0.000974 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.016065 0.001800 NO RMS Displacement 0.003336 0.001200 NO Predicted change in Energy=-5.806259D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115883 -0.035152 0.137058 2 6 0 0.112458 0.030014 1.619635 3 6 0 1.261436 -0.224809 2.324597 4 6 0 2.436648 -0.506746 1.630545 5 6 0 2.519432 -0.567441 0.217619 6 6 0 1.415072 -0.313584 -0.514575 7 1 0 1.420943 -0.299543 -1.598153 8 1 0 3.465203 -0.786634 -0.256043 9 1 0 3.337848 -0.681582 2.207544 10 1 0 1.256982 -0.201609 3.405099 11 35 0 -1.467178 0.380828 2.472201 12 7 0 -0.457126 1.253975 -0.546703 13 8 0 -0.545963 2.231482 0.133240 14 8 0 -0.708054 1.111180 -1.705877 15 1 0 -0.598957 -0.809092 -0.177068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484013 0.000000 3 C 2.476609 1.371881 0.000000 4 C 2.799796 2.385391 1.393672 0.000000 5 C 2.463102 2.848882 2.477763 1.416651 0.000000 6 C 1.479880 2.523830 2.844712 2.383793 1.349133 7 H 2.187245 3.489255 3.926703 3.391030 2.139036 8 H 3.455025 3.927592 3.439759 2.166905 1.080224 9 H 3.884050 3.354869 2.129279 1.084277 2.154677 10 H 3.465532 2.133417 1.080760 2.152618 3.447847 11 Br 2.851669 1.828986 2.798913 4.090969 4.677116 12 N 1.567711 2.552553 3.658501 4.026721 3.572344 13 O 2.361288 2.736667 3.755276 4.316918 4.151835 14 O 2.321499 3.591822 4.680649 4.861949 4.115127 15 H 1.099387 2.106740 3.171873 3.545952 3.152542 6 7 8 9 10 6 C 0.000000 7 H 1.083684 0.000000 8 H 2.119824 2.493495 0.000000 9 H 3.352972 4.278294 2.469112 0.000000 10 H 3.924459 5.006896 4.315374 2.448370 0.000000 11 Br 4.208373 5.037055 5.756272 4.928187 2.937784 12 N 2.442008 2.654451 4.430941 5.072877 4.546827 13 O 3.277603 3.643147 5.034880 5.279456 4.458206 14 O 2.820783 2.556241 4.808305 5.907468 5.630884 15 H 2.101369 2.521729 4.064989 4.604461 4.079885 11 12 13 14 15 11 Br 0.000000 12 N 3.300966 0.000000 13 O 3.121585 1.194041 0.000000 14 O 4.308830 1.194587 2.159560 0.000000 15 H 3.031228 2.100712 3.056826 2.456949 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823042 -0.347448 -0.529133 2 6 0 0.185626 0.642096 -0.075608 3 6 0 -0.207216 1.893105 0.327764 4 6 0 -1.564824 2.207761 0.342373 5 6 0 -2.584031 1.309046 -0.058162 6 6 0 -2.242234 0.064960 -0.452606 7 1 0 -2.974993 -0.684340 -0.728262 8 1 0 -3.618532 1.617240 -0.016853 9 1 0 -1.853933 3.194205 0.687338 10 1 0 0.526609 2.624196 0.636065 11 35 0 1.953150 0.176602 -0.141651 12 7 0 -0.720718 -1.727203 0.208109 13 8 0 -0.088190 -1.752564 1.220531 14 8 0 -1.334410 -2.602685 -0.324762 15 1 0 -0.599267 -0.617088 -1.571185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2948155 0.8719485 0.5680250 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 775.1460558569 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 383 RedAO= T EigKep= 4.26D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567396/Gau-13276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 0.000317 0.000032 Ang= 0.04 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(RM062X) = -3010.62783353 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0018 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000482565 0.000403729 -0.000256537 2 6 -0.000030522 0.000103992 -0.000123204 3 6 0.000115505 -0.000176385 0.000090063 4 6 -0.000075773 -0.000152331 0.000496437 5 6 -0.000107155 0.000068823 -0.000557787 6 6 0.000297472 0.000038991 0.000092452 7 1 -0.000077998 -0.000037400 0.000008674 8 1 0.000010879 0.000041778 0.000045707 9 1 0.000008681 0.000089296 -0.000025892 10 1 -0.000007692 0.000072751 -0.000016714 11 35 -0.000000882 -0.000034905 -0.000078352 12 7 0.000390249 -0.000599338 0.000196041 13 8 -0.000057979 0.000136982 0.000165876 14 8 -0.000071434 0.000022935 -0.000134377 15 1 0.000089213 0.000021084 0.000097612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599338 RMS 0.000206391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552799 RMS 0.000101189 Search for a local minimum. Step number 16 out of a maximum of 83 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 10 9 11 12 13 14 15 16 DE= -6.77D-06 DEPred=-5.81D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 8.4853D-01 7.2747D-02 Trust test= 1.17D+00 RLast= 2.42D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 -1 1 0 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00275 0.00310 0.01350 0.01640 0.01727 Eigenvalues --- 0.02624 0.02714 0.02897 0.03182 0.03513 Eigenvalues --- 0.05669 0.06999 0.08582 0.14195 0.15974 Eigenvalues --- 0.16000 0.16075 0.16347 0.18737 0.19344 Eigenvalues --- 0.20582 0.21989 0.22680 0.24477 0.24955 Eigenvalues --- 0.26364 0.30537 0.31714 0.33194 0.33229 Eigenvalues --- 0.33274 0.33473 0.38297 0.45447 0.46363 Eigenvalues --- 0.52198 0.54443 0.57902 0.87748 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.55458800D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15707 0.01704 -0.33080 0.14222 0.01448 Iteration 1 RMS(Cart)= 0.00081769 RMS(Int)= 0.00000511 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80438 -0.00010 -0.00020 0.00064 0.00044 2.80481 R2 2.79657 0.00006 0.00048 0.00009 0.00057 2.79714 R3 2.96254 -0.00055 -0.00201 -0.00204 -0.00405 2.95850 R4 2.07754 -0.00010 -0.00002 -0.00015 -0.00016 2.07738 R5 2.59248 0.00013 0.00080 -0.00053 0.00027 2.59275 R6 3.45628 -0.00004 -0.00016 0.00010 -0.00006 3.45622 R7 2.63366 -0.00005 0.00001 -0.00025 -0.00024 2.63342 R8 2.04234 -0.00002 -0.00008 0.00003 -0.00005 2.04229 R9 2.67708 0.00044 0.00025 0.00073 0.00098 2.67806 R10 2.04899 -0.00002 -0.00002 -0.00004 -0.00006 2.04892 R11 2.54949 -0.00015 -0.00009 -0.00037 -0.00045 2.54904 R12 2.04133 -0.00002 -0.00007 0.00001 -0.00005 2.04127 R13 2.04787 -0.00001 -0.00012 0.00004 -0.00008 2.04779 R14 2.25641 0.00021 -0.00006 0.00062 0.00057 2.25698 R15 2.25744 0.00014 0.00033 0.00002 0.00035 2.25780 A1 2.03777 0.00002 -0.00011 -0.00022 -0.00031 2.03747 A2 1.98098 -0.00005 0.00016 0.00019 0.00036 1.98134 A3 1.89111 -0.00004 -0.00066 -0.00049 -0.00114 1.88997 A4 1.85828 -0.00001 0.00063 -0.00012 0.00052 1.85881 A5 1.88869 0.00001 -0.00016 -0.00037 -0.00053 1.88816 A6 1.78912 0.00007 0.00011 0.00117 0.00127 1.79039 A7 2.09819 0.00007 -0.00006 0.00026 0.00020 2.09839 A8 2.06702 -0.00013 -0.00003 -0.00014 -0.00016 2.06685 A9 2.11698 0.00006 0.00006 -0.00013 -0.00006 2.11692 A10 2.08049 -0.00005 0.00008 -0.00010 -0.00002 2.08047 A11 2.10169 0.00001 -0.00002 -0.00014 -0.00017 2.10152 A12 2.10099 0.00004 -0.00005 0.00023 0.00018 2.10117 A13 2.15872 -0.00005 -0.00009 -0.00004 -0.00012 2.15860 A14 2.05836 0.00004 -0.00002 0.00016 0.00014 2.05850 A15 2.06607 0.00000 0.00010 -0.00013 -0.00003 2.06604 A16 2.07761 -0.00001 -0.00001 0.00012 0.00012 2.07772 A17 2.09115 -0.00003 0.00000 -0.00026 -0.00026 2.09089 A18 2.11401 0.00004 0.00001 0.00014 0.00015 2.11416 A19 2.11187 0.00002 0.00016 -0.00004 0.00012 2.11198 A20 2.02930 -0.00009 -0.00033 -0.00042 -0.00075 2.02855 A21 2.14202 0.00007 0.00017 0.00046 0.00063 2.14265 A22 2.03981 -0.00009 0.00070 -0.00016 0.00054 2.04035 A23 1.98417 0.00010 -0.00004 0.00036 0.00032 1.98450 A24 2.25854 -0.00001 -0.00066 -0.00020 -0.00085 2.25769 D1 -0.05326 -0.00003 0.00086 -0.00160 -0.00074 -0.05401 D2 3.13570 -0.00002 0.00114 -0.00129 -0.00014 3.13556 D3 -2.22510 0.00001 -0.00014 -0.00141 -0.00155 -2.22665 D4 0.96387 0.00002 0.00015 -0.00110 -0.00094 0.96292 D5 2.08328 -0.00003 0.00006 -0.00264 -0.00258 2.08070 D6 -1.01093 -0.00001 0.00035 -0.00233 -0.00198 -1.01292 D7 0.06209 0.00001 0.00038 -0.00011 0.00026 0.06235 D8 -3.07863 -0.00001 0.00004 -0.00006 -0.00003 -3.07866 D9 2.29499 -0.00005 0.00110 -0.00013 0.00097 2.29596 D10 -0.84574 -0.00006 0.00076 -0.00008 0.00068 -0.84506 D11 -2.07572 0.00003 0.00142 0.00099 0.00242 -2.07330 D12 1.06674 0.00002 0.00108 0.00104 0.00213 1.06887 D13 0.28393 -0.00003 -0.00129 0.00137 0.00008 0.28401 D14 -2.89301 0.00003 -0.00116 0.00154 0.00038 -2.89263 D15 -1.98201 -0.00002 -0.00184 0.00162 -0.00021 -1.98221 D16 1.12424 0.00004 -0.00171 0.00179 0.00009 1.12433 D17 2.31945 -0.00005 -0.00194 0.00159 -0.00035 2.31910 D18 -0.85749 0.00000 -0.00181 0.00175 -0.00006 -0.85755 D19 0.03196 0.00002 -0.00176 0.00224 0.00049 0.03245 D20 -3.11581 -0.00003 -0.00114 -0.00082 -0.00195 -3.11776 D21 3.12480 0.00001 -0.00206 0.00192 -0.00014 3.12466 D22 -0.02297 -0.00005 -0.00143 -0.00114 -0.00258 -0.02555 D23 -0.01678 0.00000 0.00156 -0.00127 0.00030 -0.01649 D24 3.11650 -0.00006 0.00089 -0.00224 -0.00136 3.11514 D25 3.13098 0.00006 0.00094 0.00180 0.00274 3.13372 D26 -0.01892 -0.00001 0.00026 0.00082 0.00109 -0.01783 D27 0.02512 -0.00003 -0.00034 -0.00044 -0.00078 0.02434 D28 3.13622 -0.00003 -0.00038 -0.00033 -0.00071 3.13551 D29 -3.10813 0.00004 0.00034 0.00054 0.00088 -3.10725 D30 0.00297 0.00004 0.00029 0.00065 0.00094 0.00392 D31 -0.04832 0.00002 -0.00062 0.00107 0.00045 -0.04787 D32 3.09235 0.00003 -0.00026 0.00102 0.00076 3.09311 D33 3.12418 0.00002 -0.00057 0.00096 0.00039 3.12457 D34 -0.01834 0.00004 -0.00021 0.00091 0.00070 -0.01764 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.002223 0.001800 NO RMS Displacement 0.000818 0.001200 YES Predicted change in Energy=-2.027189D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115900 -0.034136 0.136633 2 6 0 0.112557 0.030609 1.619459 3 6 0 1.261267 -0.225567 2.324648 4 6 0 2.436337 -0.507911 1.630776 5 6 0 2.519379 -0.567387 0.217291 6 6 0 1.415453 -0.312806 -0.514862 7 1 0 1.420812 -0.298366 -1.598395 8 1 0 3.465286 -0.786356 -0.256138 9 1 0 3.337582 -0.682554 2.207699 10 1 0 1.256874 -0.200813 3.405087 11 35 0 -1.467014 0.381835 2.471906 12 7 0 -0.456974 1.252895 -0.546281 13 8 0 -0.546562 2.230977 0.133265 14 8 0 -0.708291 1.110147 -1.705569 15 1 0 -0.597981 -0.809279 -0.176398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484243 0.000000 3 C 2.477079 1.372025 0.000000 4 C 2.800242 2.385390 1.393544 0.000000 5 C 2.463245 2.848941 2.478031 1.417171 0.000000 6 C 1.480183 2.524044 2.845030 2.384121 1.348893 7 H 2.186992 3.489175 3.926960 3.391569 2.139144 8 H 3.455212 3.927606 3.439860 2.167190 1.080196 9 H 3.884456 3.354909 2.129224 1.084243 2.155097 10 H 3.465890 2.133421 1.080732 2.152585 3.448237 11 Br 2.851692 1.828953 2.798954 4.090880 4.677140 12 N 1.565568 2.551231 3.657928 4.026321 3.571435 13 O 2.360001 2.735842 3.755665 4.317608 4.151855 14 O 2.319996 3.590962 4.680378 4.861892 4.114531 15 H 1.099300 2.106034 3.170608 3.544543 3.151419 6 7 8 9 10 6 C 0.000000 7 H 1.083642 0.000000 8 H 2.119670 2.493924 0.000000 9 H 3.353153 4.278780 2.469328 0.000000 10 H 3.924753 5.007117 4.315613 2.448501 0.000000 11 Br 4.208554 5.036821 5.756256 4.928171 2.937664 12 N 2.440981 2.653193 4.430220 5.072379 4.545751 13 O 3.277256 3.642360 5.034964 5.280011 4.457668 14 O 2.820083 2.555088 4.807943 5.907329 5.630212 15 H 2.101181 2.521633 4.064114 4.603112 4.078940 11 12 13 14 15 11 Br 0.000000 12 N 3.299755 0.000000 13 O 3.120224 1.194342 0.000000 14 O 4.307830 1.194774 2.159566 0.000000 15 H 3.031087 2.099824 3.056418 2.456569 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823132 -0.348625 -0.528177 2 6 0 0.185131 0.642019 -0.075398 3 6 0 -0.208159 1.893466 0.326669 4 6 0 -1.565775 2.207516 0.341296 5 6 0 -2.584983 1.307321 -0.057750 6 6 0 -2.242753 0.063330 -0.451295 7 1 0 -2.974689 -0.686902 -0.726435 8 1 0 -3.619579 1.615019 -0.015846 9 1 0 -1.855444 3.193721 0.686369 10 1 0 0.525402 2.624342 0.636005 11 35 0 1.952839 0.177372 -0.141576 12 7 0 -0.719488 -1.726592 0.207668 13 8 0 -0.086276 -1.752368 1.220008 14 8 0 -1.332598 -2.602854 -0.325011 15 1 0 -0.599621 -0.616444 -1.570663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2952433 0.8721560 0.5681030 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 775.2213609740 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 383 RedAO= T EigKep= 4.26D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567396/Gau-13276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 -0.000050 -0.000273 Ang= 0.03 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(RM062X) = -3010.62783591 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0018 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000169996 0.000066580 0.000063365 2 6 -0.000028084 0.000081002 -0.000079160 3 6 0.000056020 -0.000040463 0.000024582 4 6 -0.000056692 0.000005721 0.000161028 5 6 -0.000029486 -0.000018471 -0.000189623 6 6 0.000092644 0.000065919 0.000067459 7 1 -0.000008007 -0.000020089 -0.000017895 8 1 0.000022509 0.000021609 0.000031294 9 1 0.000017044 0.000031164 -0.000019098 10 1 -0.000023995 -0.000034034 0.000005198 11 35 0.000031796 -0.000026815 -0.000064757 12 7 0.000071380 -0.000067601 -0.000007986 13 8 0.000021736 -0.000048206 0.000085690 14 8 -0.000037368 0.000017517 -0.000089204 15 1 0.000040498 -0.000033831 0.000029107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189623 RMS 0.000064183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172355 RMS 0.000041397 Search for a local minimum. Step number 17 out of a maximum of 83 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 10 9 11 12 13 14 15 16 17 DE= -2.38D-06 DEPred=-2.03D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 8.77D-03 DXNew= 8.4853D-01 2.6315D-02 Trust test= 1.17D+00 RLast= 8.77D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 -1 1 0 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00283 0.00292 0.01375 0.01648 0.01816 Eigenvalues --- 0.02650 0.02785 0.02906 0.03073 0.03430 Eigenvalues --- 0.05206 0.06868 0.08535 0.13840 0.15981 Eigenvalues --- 0.16000 0.16148 0.16655 0.18380 0.19673 Eigenvalues --- 0.20536 0.21995 0.22656 0.24677 0.25256 Eigenvalues --- 0.26743 0.30562 0.31746 0.33195 0.33230 Eigenvalues --- 0.33276 0.33500 0.36877 0.45097 0.46560 Eigenvalues --- 0.50338 0.54292 0.57851 0.86095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.56608141D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18616 -0.17966 -0.02790 -0.00533 0.02672 Iteration 1 RMS(Cart)= 0.00104457 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80481 -0.00010 0.00001 -0.00014 -0.00013 2.80468 R2 2.79714 0.00003 0.00016 0.00013 0.00029 2.79743 R3 2.95850 -0.00009 -0.00049 -0.00062 -0.00111 2.95739 R4 2.07738 -0.00001 -0.00018 0.00010 -0.00008 2.07730 R5 2.59275 0.00005 0.00016 0.00009 0.00025 2.59300 R6 3.45622 -0.00006 0.00005 -0.00039 -0.00033 3.45589 R7 2.63342 -0.00002 -0.00007 -0.00005 -0.00012 2.63329 R8 2.04229 0.00000 -0.00003 0.00003 0.00000 2.04229 R9 2.67806 0.00013 0.00029 0.00015 0.00045 2.67851 R10 2.04892 0.00000 -0.00002 0.00001 -0.00001 2.04891 R11 2.54904 -0.00005 -0.00013 -0.00007 -0.00020 2.54884 R12 2.04127 0.00000 -0.00003 0.00002 0.00000 2.04127 R13 2.04779 0.00002 -0.00004 0.00007 0.00004 2.04782 R14 2.25698 0.00001 0.00014 -0.00010 0.00005 2.25703 R15 2.25780 0.00009 0.00008 0.00009 0.00017 2.25797 A1 2.03747 0.00001 -0.00012 -0.00008 -0.00019 2.03728 A2 1.98134 -0.00004 -0.00037 0.00016 -0.00020 1.98114 A3 1.88997 -0.00001 0.00011 -0.00042 -0.00030 1.88967 A4 1.85881 0.00000 -0.00021 0.00008 -0.00013 1.85868 A5 1.88816 0.00000 0.00041 -0.00038 0.00003 1.88819 A6 1.79039 0.00005 0.00023 0.00072 0.00095 1.79134 A7 2.09839 0.00003 0.00014 0.00006 0.00021 2.09860 A8 2.06685 -0.00007 -0.00020 -0.00009 -0.00029 2.06656 A9 2.11692 0.00004 0.00006 0.00000 0.00007 2.11698 A10 2.08047 -0.00003 -0.00007 -0.00005 -0.00012 2.08035 A11 2.10152 0.00001 -0.00001 -0.00003 -0.00003 2.10148 A12 2.10117 0.00002 0.00007 0.00008 0.00015 2.10132 A13 2.15860 0.00000 -0.00004 0.00002 -0.00002 2.15858 A14 2.05850 0.00003 0.00007 0.00016 0.00023 2.05873 A15 2.06604 -0.00003 -0.00004 -0.00017 -0.00021 2.06583 A16 2.07772 -0.00002 0.00004 -0.00006 -0.00001 2.07771 A17 2.09089 -0.00002 -0.00011 -0.00012 -0.00024 2.09065 A18 2.11416 0.00004 0.00007 0.00018 0.00025 2.11442 A19 2.11198 0.00001 0.00006 0.00006 0.00011 2.11210 A20 2.02855 -0.00001 -0.00018 -0.00008 -0.00027 2.02828 A21 2.14265 0.00001 0.00013 0.00002 0.00015 2.14280 A22 2.04035 -0.00017 0.00001 -0.00041 -0.00040 2.03994 A23 1.98450 0.00012 0.00007 0.00051 0.00058 1.98507 A24 2.25769 0.00005 -0.00007 -0.00011 -0.00018 2.25751 D1 -0.05401 -0.00002 0.00030 -0.00126 -0.00096 -0.05497 D2 3.13556 -0.00001 0.00027 -0.00073 -0.00046 3.13510 D3 -2.22665 0.00000 0.00101 -0.00145 -0.00044 -2.22708 D4 0.96292 0.00002 0.00098 -0.00092 0.00007 0.96299 D5 2.08070 -0.00003 0.00086 -0.00216 -0.00130 2.07940 D6 -1.01292 -0.00001 0.00083 -0.00162 -0.00079 -1.01371 D7 0.06235 0.00001 -0.00052 0.00068 0.00016 0.06252 D8 -3.07866 0.00000 -0.00059 0.00018 -0.00041 -3.07908 D9 2.29596 -0.00003 -0.00127 0.00091 -0.00037 2.29559 D10 -0.84506 -0.00004 -0.00134 0.00040 -0.00094 -0.84600 D11 -2.07330 0.00002 -0.00093 0.00160 0.00067 -2.07263 D12 1.06887 0.00001 -0.00100 0.00109 0.00010 1.06897 D13 0.28401 -0.00001 0.00042 0.00211 0.00252 0.28653 D14 -2.89263 0.00000 0.00043 0.00179 0.00222 -2.89041 D15 -1.98221 0.00001 0.00099 0.00203 0.00302 -1.97919 D16 1.12433 0.00002 0.00101 0.00171 0.00273 1.12705 D17 2.31910 -0.00001 0.00052 0.00212 0.00264 2.32173 D18 -0.85755 0.00000 0.00054 0.00180 0.00234 -0.85521 D19 0.03245 0.00002 -0.00005 0.00126 0.00122 0.03366 D20 -3.11776 0.00002 -0.00045 0.00152 0.00107 -3.11670 D21 3.12466 0.00000 -0.00002 0.00071 0.00069 3.12535 D22 -0.02555 0.00000 -0.00043 0.00096 0.00054 -0.02501 D23 -0.01649 -0.00001 -0.00001 -0.00068 -0.00069 -0.01717 D24 3.11514 -0.00002 -0.00041 -0.00042 -0.00083 3.11432 D25 3.13372 -0.00001 0.00040 -0.00093 -0.00054 3.13319 D26 -0.01783 -0.00002 0.00000 -0.00067 -0.00068 -0.01851 D27 0.02434 0.00000 -0.00021 0.00009 -0.00012 0.02422 D28 3.13551 0.00000 -0.00002 0.00005 0.00004 3.13555 D29 -3.10725 0.00001 0.00019 -0.00017 0.00002 -3.10723 D30 0.00392 0.00001 0.00039 -0.00021 0.00018 0.00409 D31 -0.04787 0.00000 0.00047 -0.00012 0.00035 -0.04752 D32 3.09311 0.00001 0.00054 0.00042 0.00096 3.09407 D33 3.12457 0.00000 0.00028 -0.00008 0.00020 3.12477 D34 -0.01764 0.00002 0.00035 0.00046 0.00081 -0.01683 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.005982 0.001800 NO RMS Displacement 0.001045 0.001200 YES Predicted change in Energy=-3.817110D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115706 -0.034177 0.136447 2 6 0 0.112468 0.030829 1.619193 3 6 0 1.261015 -0.225945 2.324688 4 6 0 2.436212 -0.507726 1.630933 5 6 0 2.519439 -0.566839 0.217207 6 6 0 1.415552 -0.312594 -0.514924 7 1 0 1.420650 -0.298713 -1.598484 8 1 0 3.465571 -0.785436 -0.255944 9 1 0 3.337592 -0.682116 2.207712 10 1 0 1.256202 -0.201901 3.405144 11 35 0 -1.467093 0.382426 2.471124 12 7 0 -0.456775 1.252499 -0.546122 13 8 0 -0.543397 2.231094 0.133113 14 8 0 -0.710771 1.109758 -1.704921 15 1 0 -0.597747 -0.809872 -0.176046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484174 0.000000 3 C 2.477278 1.372157 0.000000 4 C 2.800445 2.385365 1.393479 0.000000 5 C 2.463369 2.848909 2.478168 1.417407 0.000000 6 C 1.480338 2.523969 2.845133 2.384224 1.348786 7 H 2.186972 3.489038 3.927093 3.391783 2.139151 8 H 3.455425 3.927559 3.439878 2.167258 1.080195 9 H 3.884652 3.355007 2.129307 1.084238 2.155173 10 H 3.466013 2.133520 1.080734 2.152620 3.448461 11 Br 2.851233 1.828776 2.798952 4.090732 4.676931 12 N 1.564982 2.550511 3.657616 4.025834 3.570787 13 O 2.359212 2.734915 3.754457 4.315400 4.149273 14 O 2.319975 3.590480 4.680789 4.862888 4.115801 15 H 1.099258 2.105722 3.170116 3.544203 3.151280 6 7 8 9 10 6 C 0.000000 7 H 1.083661 0.000000 8 H 2.119724 2.494197 0.000000 9 H 3.353138 4.278878 2.469140 0.000000 10 H 3.924866 5.007265 4.315713 2.448802 0.000000 11 Br 4.208227 5.036340 5.756038 4.928249 2.937715 12 N 2.440512 2.653008 4.429693 5.071840 4.545556 13 O 3.275329 3.640856 5.032161 5.277578 4.456928 14 O 2.821423 2.556966 4.809691 5.908363 5.630470 15 H 2.101308 2.521615 4.064177 4.602773 4.078195 11 12 13 14 15 11 Br 0.000000 12 N 3.298718 0.000000 13 O 3.120430 1.194367 0.000000 14 O 4.305854 1.194865 2.159577 0.000000 15 H 3.030651 2.100048 3.057124 2.456667 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822720 -0.349256 -0.528403 2 6 0 0.184760 0.642048 -0.075552 3 6 0 -0.209125 1.893705 0.325724 4 6 0 -1.566904 2.206744 0.340816 5 6 0 -2.585750 1.305553 -0.057745 6 6 0 -2.242722 0.061898 -0.451288 7 1 0 -2.974035 -0.688798 -0.726894 8 1 0 -3.620488 1.612715 -0.015453 9 1 0 -1.857414 3.192690 0.685906 10 1 0 0.524171 2.625237 0.634146 11 35 0 1.952470 0.178055 -0.141376 12 7 0 -0.718270 -1.726376 0.207669 13 8 0 -0.087396 -1.750282 1.221542 14 8 0 -1.328484 -2.604342 -0.325732 15 1 0 -0.599006 -0.616285 -1.571004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953107 0.8724027 0.5682891 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 775.2815133608 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 383 RedAO= T EigKep= 4.26D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567396/Gau-13276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000133 0.000093 -0.000294 Ang= 0.04 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(RM062X) = -3010.62783623 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0018 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004085 0.000006808 0.000039199 2 6 0.000049571 0.000003792 0.000019128 3 6 -0.000025067 -0.000019893 -0.000035201 4 6 -0.000039652 0.000017219 0.000016272 5 6 0.000004733 -0.000006130 -0.000015477 6 6 -0.000008874 0.000024664 -0.000000173 7 1 0.000015745 0.000002298 -0.000009937 8 1 0.000011911 0.000017293 0.000013206 9 1 0.000005440 0.000015319 -0.000000499 10 1 -0.000014638 -0.000010846 0.000002767 11 35 -0.000026393 -0.000008281 -0.000002490 12 7 -0.000006703 -0.000049096 -0.000153798 13 8 0.000004511 0.000053934 0.000113842 14 8 0.000009797 -0.000013754 0.000021468 15 1 0.000023705 -0.000033326 -0.000008307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153798 RMS 0.000035481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110908 RMS 0.000020865 Search for a local minimum. Step number 18 out of a maximum of 83 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 10 9 11 12 13 14 15 16 17 18 DE= -3.25D-07 DEPred=-3.82D-07 R= 8.51D-01 Trust test= 8.51D-01 RLast= 7.52D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 0 -1 1 0 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00265 0.00296 0.01324 0.01647 0.01856 Eigenvalues --- 0.02621 0.02752 0.02934 0.03112 0.03353 Eigenvalues --- 0.04770 0.06973 0.08549 0.14264 0.15990 Eigenvalues --- 0.16005 0.16088 0.16656 0.18288 0.19820 Eigenvalues --- 0.20446 0.21991 0.22722 0.24708 0.25453 Eigenvalues --- 0.27515 0.30342 0.31875 0.32785 0.33207 Eigenvalues --- 0.33234 0.33290 0.33542 0.46264 0.49430 Eigenvalues --- 0.51795 0.54329 0.57844 0.84788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-5.84701921D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12112 -0.05553 -0.11173 0.02479 0.02135 Iteration 1 RMS(Cart)= 0.00051230 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80468 -0.00001 -0.00004 0.00003 -0.00002 2.80467 R2 2.79743 -0.00001 0.00002 0.00003 0.00005 2.79748 R3 2.95739 0.00000 0.00005 -0.00023 -0.00018 2.95721 R4 2.07730 0.00001 -0.00008 0.00008 0.00000 2.07729 R5 2.59300 -0.00005 0.00001 -0.00010 -0.00009 2.59291 R6 3.45589 0.00002 -0.00003 0.00014 0.00011 3.45600 R7 2.63329 -0.00002 -0.00004 -0.00002 -0.00006 2.63323 R8 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R9 2.67851 0.00001 0.00011 -0.00001 0.00010 2.67861 R10 2.04891 0.00000 0.00000 0.00001 0.00000 2.04891 R11 2.54884 -0.00001 -0.00005 -0.00001 -0.00006 2.54878 R12 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R13 2.04782 0.00001 0.00001 0.00002 0.00003 2.04785 R14 2.25703 0.00011 0.00006 0.00017 0.00024 2.25726 R15 2.25797 -0.00002 0.00001 -0.00010 -0.00008 2.25788 A1 2.03728 0.00002 -0.00005 0.00008 0.00003 2.03731 A2 1.98114 -0.00002 -0.00023 0.00008 -0.00015 1.98099 A3 1.88967 0.00000 0.00013 -0.00015 -0.00002 1.88965 A4 1.85868 -0.00001 -0.00020 0.00003 -0.00017 1.85851 A5 1.88819 -0.00001 0.00021 -0.00031 -0.00010 1.88810 A6 1.79134 0.00002 0.00019 0.00028 0.00047 1.79180 A7 2.09860 -0.00001 0.00010 -0.00009 0.00001 2.09861 A8 2.06656 0.00000 -0.00014 0.00007 -0.00006 2.06650 A9 2.11698 0.00001 0.00004 0.00001 0.00005 2.11704 A10 2.08035 0.00000 -0.00006 0.00003 -0.00004 2.08031 A11 2.10148 0.00000 0.00001 -0.00004 -0.00003 2.10145 A12 2.10132 0.00001 0.00005 0.00002 0.00006 2.10138 A13 2.15858 0.00002 -0.00001 0.00007 0.00006 2.15864 A14 2.05873 0.00000 0.00006 0.00000 0.00007 2.05880 A15 2.06583 -0.00002 -0.00006 -0.00007 -0.00013 2.06570 A16 2.07771 -0.00001 0.00001 -0.00005 -0.00004 2.07767 A17 2.09065 0.00000 -0.00007 -0.00001 -0.00008 2.09057 A18 2.11442 0.00001 0.00006 0.00006 0.00012 2.11454 A19 2.11210 -0.00002 0.00002 -0.00005 -0.00003 2.11207 A20 2.02828 0.00002 -0.00005 0.00007 0.00002 2.02830 A21 2.14280 0.00000 0.00003 -0.00002 0.00001 2.14282 A22 2.03994 -0.00008 -0.00018 -0.00015 -0.00033 2.03962 A23 1.98507 0.00002 0.00012 0.00005 0.00017 1.98524 A24 2.25751 0.00006 0.00006 0.00010 0.00015 2.25766 D1 -0.05497 -0.00001 -0.00002 -0.00026 -0.00028 -0.05525 D2 3.13510 -0.00001 -0.00002 -0.00022 -0.00024 3.13486 D3 -2.22708 0.00001 0.00052 -0.00045 0.00007 -2.22701 D4 0.96299 0.00001 0.00051 -0.00040 0.00011 0.96310 D5 2.07940 -0.00001 0.00034 -0.00074 -0.00040 2.07900 D6 -1.01371 -0.00001 0.00033 -0.00070 -0.00037 -1.01407 D7 0.06252 0.00000 -0.00030 0.00020 -0.00009 0.06242 D8 -3.07908 0.00000 -0.00036 0.00012 -0.00024 -3.07932 D9 2.29559 -0.00001 -0.00082 0.00040 -0.00042 2.29517 D10 -0.84600 -0.00001 -0.00088 0.00031 -0.00057 -0.84657 D11 -2.07263 0.00000 -0.00061 0.00060 -0.00001 -2.07264 D12 1.06897 0.00000 -0.00067 0.00051 -0.00016 1.06881 D13 0.28653 0.00000 0.00024 0.00084 0.00108 0.28761 D14 -2.89041 0.00000 0.00023 0.00071 0.00094 -2.88947 D15 -1.97919 -0.00001 0.00064 0.00065 0.00129 -1.97790 D16 1.12705 0.00000 0.00063 0.00052 0.00115 1.12820 D17 2.32173 0.00000 0.00040 0.00086 0.00126 2.32300 D18 -0.85521 0.00001 0.00039 0.00074 0.00112 -0.85409 D19 0.03366 0.00001 0.00028 0.00027 0.00055 0.03421 D20 -3.11670 0.00000 -0.00007 0.00024 0.00017 -3.11653 D21 3.12535 0.00001 0.00028 0.00023 0.00051 3.12586 D22 -0.02501 0.00000 -0.00007 0.00019 0.00012 -0.02489 D23 -0.01717 -0.00001 -0.00026 -0.00022 -0.00048 -0.01765 D24 3.11432 -0.00001 -0.00042 -0.00016 -0.00058 3.11374 D25 3.13319 0.00000 0.00009 -0.00018 -0.00010 3.13309 D26 -0.01851 0.00000 -0.00007 -0.00013 -0.00020 -0.01871 D27 0.02422 0.00000 -0.00005 0.00015 0.00010 0.02432 D28 3.13555 0.00000 0.00003 0.00003 0.00006 3.13561 D29 -3.10723 0.00001 0.00011 0.00010 0.00020 -3.10703 D30 0.00409 0.00000 0.00019 -0.00002 0.00016 0.00426 D31 -0.04752 0.00000 0.00033 -0.00014 0.00018 -0.04734 D32 3.09407 0.00000 0.00039 -0.00005 0.00034 3.09441 D33 3.12477 0.00000 0.00025 -0.00002 0.00023 3.12500 D34 -0.01683 0.00000 0.00031 0.00007 0.00038 -0.01644 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003196 0.001800 NO RMS Displacement 0.000512 0.001200 YES Predicted change in Energy=-7.704559D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115616 -0.034363 0.136386 2 6 0 0.112358 0.030739 1.619120 3 6 0 1.260799 -0.226171 2.324643 4 6 0 2.436071 -0.507533 1.630909 5 6 0 2.519410 -0.566642 0.217135 6 6 0 1.415504 -0.312679 -0.515008 7 1 0 1.420548 -0.299094 -1.598588 8 1 0 3.465671 -0.784973 -0.255875 9 1 0 3.337568 -0.681519 2.207627 10 1 0 1.255887 -0.202197 3.405101 11 35 0 -1.467281 0.382613 2.470919 12 7 0 -0.456544 1.252423 -0.546024 13 8 0 -0.541706 2.231200 0.133356 14 8 0 -0.711622 1.109734 -1.704546 15 1 0 -0.597655 -0.810249 -0.176037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484166 0.000000 3 C 2.477237 1.372109 0.000000 4 C 2.800357 2.385271 1.393448 0.000000 5 C 2.463344 2.848917 2.478228 1.417461 0.000000 6 C 1.480365 2.524010 2.845178 2.384216 1.348754 7 H 2.187022 3.489097 3.927160 3.391812 2.139142 8 H 3.455452 3.927557 3.439883 2.167257 1.080193 9 H 3.884562 3.354942 2.129321 1.084238 2.155142 10 H 3.465960 2.133459 1.080735 2.152631 3.448541 11 Br 2.851224 1.828835 2.799006 4.090738 4.677000 12 N 1.564886 2.550296 3.657354 4.025382 3.570393 13 O 2.358995 2.734470 3.753590 4.313987 4.147935 14 O 2.319981 3.590255 4.680753 4.863001 4.116146 15 H 1.099256 2.105699 3.169921 3.544035 3.151194 6 7 8 9 10 6 C 0.000000 7 H 1.083677 0.000000 8 H 2.119764 2.494291 0.000000 9 H 3.353076 4.278842 2.468998 0.000000 10 H 3.924912 5.007335 4.315729 2.448896 0.000000 11 Br 4.208282 5.036385 5.756099 4.928314 2.937745 12 N 2.440301 2.653031 4.429327 5.071293 4.545297 13 O 3.274503 3.640393 5.030693 5.275917 4.456128 14 O 2.821865 2.557767 4.810233 5.908436 5.630341 15 H 2.101258 2.521523 4.064189 4.602653 4.077977 11 12 13 14 15 11 Br 0.000000 12 N 3.298500 0.000000 13 O 3.120603 1.194493 0.000000 14 O 4.305140 1.194821 2.159731 0.000000 15 H 3.030766 2.100338 3.057657 2.456759 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822627 -0.349376 -0.528666 2 6 0 0.184666 0.642073 -0.075742 3 6 0 -0.209391 1.893693 0.325317 4 6 0 -1.567223 2.206342 0.340747 5 6 0 -2.585996 1.304971 -0.057783 6 6 0 -2.242744 0.061474 -0.451524 7 1 0 -2.973912 -0.689282 -0.727416 8 1 0 -3.620764 1.611989 -0.015222 9 1 0 -1.858015 3.192088 0.686173 10 1 0 0.523821 2.625353 0.633638 11 35 0 1.952466 0.178151 -0.141299 12 7 0 -0.718060 -1.726205 0.207727 13 8 0 -0.088171 -1.749110 1.222384 14 8 0 -1.327104 -2.604752 -0.325956 15 1 0 -0.598929 -0.616167 -1.571329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954537 0.8723937 0.5683613 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 775.2938427496 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 383 RedAO= T EigKep= 4.26D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567396/Gau-13276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000063 0.000045 -0.000074 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(RM062X) = -3010.62783626 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0018 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015934 -0.000000778 0.000017182 2 6 -0.000005956 -0.000007896 0.000012364 3 6 -0.000017076 -0.000004242 -0.000001031 4 6 -0.000001445 0.000014208 -0.000025936 5 6 0.000017847 0.000001465 0.000035394 6 6 -0.000021452 0.000009107 -0.000011572 7 1 0.000015024 0.000013066 -0.000000750 8 1 0.000008020 0.000012235 0.000006181 9 1 -0.000000702 0.000006118 0.000008118 10 1 -0.000006797 -0.000010820 0.000003027 11 35 -0.000000880 -0.000015394 -0.000010932 12 7 -0.000009049 0.000012830 -0.000003690 13 8 -0.000002608 -0.000029473 -0.000011348 14 8 -0.000000018 0.000013259 -0.000001373 15 1 0.000009159 -0.000013683 -0.000015631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035394 RMS 0.000012891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028086 RMS 0.000006640 Search for a local minimum. Step number 19 out of a maximum of 83 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 10 9 11 12 13 14 15 16 17 18 19 DE= -2.91D-08 DEPred=-7.70D-08 R= 3.77D-01 Trust test= 3.77D-01 RLast= 3.35D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 1 0 -1 1 0 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00240 0.00296 0.01316 0.01654 0.01876 Eigenvalues --- 0.02558 0.02770 0.02925 0.03199 0.03472 Eigenvalues --- 0.04793 0.06973 0.08588 0.13990 0.15862 Eigenvalues --- 0.16002 0.16033 0.16531 0.18326 0.19978 Eigenvalues --- 0.20300 0.21972 0.22758 0.23664 0.24744 Eigenvalues --- 0.27958 0.30622 0.31588 0.33125 0.33220 Eigenvalues --- 0.33282 0.33352 0.33831 0.46403 0.50498 Eigenvalues --- 0.54247 0.54696 0.58696 0.87305 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-5.89445088D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02702 0.03122 -0.09753 0.03525 0.00404 Iteration 1 RMS(Cart)= 0.00014813 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80467 0.00001 -0.00003 0.00004 0.00001 2.80468 R2 2.79748 -0.00001 -0.00001 -0.00001 -0.00002 2.79746 R3 2.95721 0.00001 0.00011 -0.00007 0.00004 2.95725 R4 2.07729 0.00001 0.00000 0.00002 0.00002 2.07732 R5 2.59291 -0.00001 0.00000 -0.00001 -0.00001 2.59290 R6 3.45600 -0.00001 -0.00002 -0.00001 -0.00002 3.45598 R7 2.63323 0.00000 0.00000 0.00000 0.00001 2.63324 R8 2.04229 0.00000 0.00000 0.00000 0.00001 2.04230 R9 2.67861 -0.00002 -0.00001 -0.00003 -0.00004 2.67857 R10 2.04891 0.00000 0.00000 0.00000 0.00001 2.04892 R11 2.54878 0.00002 0.00001 0.00003 0.00003 2.54881 R12 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R13 2.04785 0.00000 0.00001 0.00000 0.00001 2.04786 R14 2.25726 -0.00003 -0.00001 -0.00002 -0.00003 2.25723 R15 2.25788 0.00000 -0.00001 0.00001 0.00000 2.25788 A1 2.03731 0.00000 0.00000 0.00002 0.00003 2.03733 A2 1.98099 0.00000 -0.00003 0.00003 -0.00001 1.98098 A3 1.88965 0.00000 0.00003 0.00000 0.00003 1.88968 A4 1.85851 0.00000 -0.00004 0.00001 -0.00002 1.85849 A5 1.88810 -0.00001 0.00002 -0.00011 -0.00009 1.88801 A6 1.79180 0.00000 0.00002 0.00004 0.00006 1.79186 A7 2.09861 0.00000 0.00001 -0.00003 -0.00002 2.09858 A8 2.06650 0.00000 -0.00001 0.00002 0.00001 2.06650 A9 2.11704 0.00000 0.00001 0.00001 0.00002 2.11705 A10 2.08031 0.00000 -0.00001 0.00000 -0.00001 2.08030 A11 2.10145 0.00000 0.00001 0.00002 0.00002 2.10147 A12 2.10138 0.00000 0.00000 -0.00002 -0.00001 2.10137 A13 2.15864 0.00001 0.00001 0.00002 0.00003 2.15867 A14 2.05880 0.00000 0.00001 -0.00002 -0.00001 2.05878 A15 2.06570 0.00000 -0.00002 0.00000 -0.00002 2.06569 A16 2.07767 0.00000 -0.00001 0.00000 -0.00001 2.07766 A17 2.09057 0.00000 -0.00001 0.00000 0.00000 2.09057 A18 2.11454 0.00000 0.00001 0.00000 0.00001 2.11455 A19 2.11207 -0.00001 0.00000 -0.00002 -0.00002 2.11204 A20 2.02830 0.00001 0.00002 0.00002 0.00004 2.02835 A21 2.14282 0.00000 -0.00002 0.00000 -0.00002 2.14279 A22 2.03962 -0.00002 -0.00006 -0.00003 -0.00010 2.03952 A23 1.98524 0.00002 0.00003 0.00007 0.00010 1.98534 A24 2.25766 -0.00001 0.00003 -0.00004 0.00000 2.25766 D1 -0.05525 0.00000 -0.00004 -0.00009 -0.00013 -0.05538 D2 3.13486 0.00000 -0.00003 -0.00015 -0.00018 3.13468 D3 -2.22701 0.00000 0.00004 -0.00016 -0.00011 -2.22713 D4 0.96310 0.00000 0.00005 -0.00021 -0.00016 0.96294 D5 2.07900 0.00000 0.00002 -0.00022 -0.00020 2.07880 D6 -1.01407 0.00000 0.00003 -0.00027 -0.00025 -1.01432 D7 0.06242 0.00000 -0.00001 0.00007 0.00007 0.06249 D8 -3.07932 0.00000 -0.00003 0.00011 0.00007 -3.07924 D9 2.29517 0.00000 -0.00008 0.00014 0.00006 2.29523 D10 -0.84657 0.00000 -0.00011 0.00017 0.00006 -0.84650 D11 -2.07264 0.00000 -0.00007 0.00015 0.00008 -2.07256 D12 1.06881 0.00000 -0.00010 0.00018 0.00008 1.06889 D13 0.28761 0.00000 0.00013 0.00029 0.00043 0.28804 D14 -2.88947 0.00000 0.00010 0.00025 0.00035 -2.88912 D15 -1.97790 0.00000 0.00018 0.00023 0.00042 -1.97749 D16 1.12820 0.00000 0.00015 0.00019 0.00034 1.12854 D17 2.32300 0.00000 0.00017 0.00033 0.00049 2.32349 D18 -0.85409 0.00000 0.00014 0.00028 0.00042 -0.85367 D19 0.03421 0.00000 0.00007 0.00010 0.00017 0.03439 D20 -3.11653 0.00000 0.00014 -0.00009 0.00005 -3.11648 D21 3.12586 0.00000 0.00007 0.00016 0.00022 3.12608 D22 -0.02489 0.00000 0.00013 -0.00003 0.00010 -0.02479 D23 -0.01765 0.00000 -0.00007 -0.00009 -0.00016 -0.01781 D24 3.11374 0.00000 -0.00002 -0.00011 -0.00013 3.11360 D25 3.13309 0.00000 -0.00013 0.00010 -0.00004 3.13305 D26 -0.01871 0.00000 -0.00008 0.00008 -0.00001 -0.01871 D27 0.02432 0.00000 0.00003 0.00007 0.00010 0.02442 D28 3.13561 0.00000 0.00003 0.00003 0.00006 3.13567 D29 -3.10703 0.00000 -0.00002 0.00009 0.00007 -3.10696 D30 0.00426 0.00000 -0.00002 0.00005 0.00003 0.00429 D31 -0.04734 0.00000 0.00001 -0.00006 -0.00005 -0.04739 D32 3.09441 0.00000 0.00004 -0.00010 -0.00006 3.09435 D33 3.12500 0.00000 0.00001 -0.00002 -0.00001 3.12499 D34 -0.01644 0.00000 0.00004 -0.00005 -0.00002 -0.01646 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000769 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-7.827033D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4842 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4804 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5649 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0993 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3721 -DE/DX = 0.0 ! ! R6 R(2,11) 1.8288 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3934 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0807 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4175 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0842 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3488 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0802 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0837 -DE/DX = 0.0 ! ! R14 R(12,13) 1.1945 -DE/DX = 0.0 ! ! R15 R(12,14) 1.1948 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.7291 -DE/DX = 0.0 ! ! A2 A(2,1,12) 113.5022 -DE/DX = 0.0 ! ! A3 A(2,1,15) 108.2688 -DE/DX = 0.0 ! ! A4 A(6,1,12) 106.4848 -DE/DX = 0.0 ! ! A5 A(6,1,15) 108.1799 -DE/DX = 0.0 ! ! A6 A(12,1,15) 102.6628 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.2412 -DE/DX = 0.0 ! ! A8 A(1,2,11) 118.4015 -DE/DX = 0.0 ! ! A9 A(3,2,11) 121.2973 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.1932 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.4044 -DE/DX = 0.0 ! ! A12 A(4,3,10) 120.4004 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.681 -DE/DX = 0.0 ! ! A14 A(3,4,9) 117.9604 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.3561 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.0416 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.7811 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.154 -DE/DX = 0.0 ! ! A19 A(1,6,5) 121.0124 -DE/DX = 0.0 ! ! A20 A(1,6,7) 116.2133 -DE/DX = 0.0 ! ! A21 A(5,6,7) 122.7743 -DE/DX = 0.0 ! ! A22 A(1,12,13) 116.8614 -DE/DX = 0.0 ! ! A23 A(1,12,14) 113.7461 -DE/DX = 0.0 ! ! A24 A(13,12,14) 129.3544 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -3.1658 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 179.6141 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -127.5984 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 55.1815 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 119.1179 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) -58.1022 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 3.5765 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -176.4318 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) 131.5035 -DE/DX = 0.0 ! ! D10 D(12,1,6,7) -48.5047 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) -118.7535 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) 61.2383 -DE/DX = 0.0 ! ! D13 D(2,1,12,13) 16.4789 -DE/DX = 0.0 ! ! D14 D(2,1,12,14) -165.5545 -DE/DX = 0.0 ! ! D15 D(6,1,12,13) -113.3255 -DE/DX = 0.0 ! ! D16 D(6,1,12,14) 64.6411 -DE/DX = 0.0 ! ! D17 D(15,1,12,13) 133.0979 -DE/DX = 0.0 ! ! D18 D(15,1,12,14) -48.9355 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 1.9602 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -178.564 -DE/DX = 0.0 ! ! D21 D(11,2,3,4) 179.0984 -DE/DX = 0.0 ! ! D22 D(11,2,3,10) -1.4259 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -1.0114 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) 178.4039 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 179.5128 -DE/DX = 0.0 ! ! D26 D(10,3,4,9) -1.0719 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 1.3937 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) 179.6571 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) -178.0195 -DE/DX = 0.0 ! ! D30 D(9,4,5,8) 0.2439 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -2.7122 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 177.2966 -DE/DX = 0.0 ! ! D33 D(8,5,6,1) 179.0491 -DE/DX = 0.0 ! ! D34 D(8,5,6,7) -0.9421 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115616 -0.034363 0.136386 2 6 0 0.112358 0.030739 1.619120 3 6 0 1.260799 -0.226171 2.324643 4 6 0 2.436071 -0.507533 1.630909 5 6 0 2.519410 -0.566642 0.217135 6 6 0 1.415504 -0.312679 -0.515008 7 1 0 1.420548 -0.299094 -1.598588 8 1 0 3.465671 -0.784973 -0.255875 9 1 0 3.337568 -0.681519 2.207627 10 1 0 1.255887 -0.202197 3.405101 11 35 0 -1.467281 0.382613 2.470919 12 7 0 -0.456544 1.252423 -0.546024 13 8 0 -0.541706 2.231200 0.133356 14 8 0 -0.711622 1.109734 -1.704546 15 1 0 -0.597655 -0.810249 -0.176037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484166 0.000000 3 C 2.477237 1.372109 0.000000 4 C 2.800357 2.385271 1.393448 0.000000 5 C 2.463344 2.848917 2.478228 1.417461 0.000000 6 C 1.480365 2.524010 2.845178 2.384216 1.348754 7 H 2.187022 3.489097 3.927160 3.391812 2.139142 8 H 3.455452 3.927557 3.439883 2.167257 1.080193 9 H 3.884562 3.354942 2.129321 1.084238 2.155142 10 H 3.465960 2.133459 1.080735 2.152631 3.448541 11 Br 2.851224 1.828835 2.799006 4.090738 4.677000 12 N 1.564886 2.550296 3.657354 4.025382 3.570393 13 O 2.358995 2.734470 3.753590 4.313987 4.147935 14 O 2.319981 3.590255 4.680753 4.863001 4.116146 15 H 1.099256 2.105699 3.169921 3.544035 3.151194 6 7 8 9 10 6 C 0.000000 7 H 1.083677 0.000000 8 H 2.119764 2.494291 0.000000 9 H 3.353076 4.278842 2.468998 0.000000 10 H 3.924912 5.007335 4.315729 2.448896 0.000000 11 Br 4.208282 5.036385 5.756099 4.928314 2.937745 12 N 2.440301 2.653031 4.429327 5.071293 4.545297 13 O 3.274503 3.640393 5.030693 5.275917 4.456128 14 O 2.821865 2.557767 4.810233 5.908436 5.630341 15 H 2.101258 2.521523 4.064189 4.602653 4.077977 11 12 13 14 15 11 Br 0.000000 12 N 3.298500 0.000000 13 O 3.120603 1.194493 0.000000 14 O 4.305140 1.194821 2.159731 0.000000 15 H 3.030766 2.100338 3.057657 2.456759 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822627 -0.349376 -0.528666 2 6 0 0.184666 0.642073 -0.075742 3 6 0 -0.209391 1.893693 0.325317 4 6 0 -1.567223 2.206342 0.340747 5 6 0 -2.585996 1.304971 -0.057783 6 6 0 -2.242744 0.061474 -0.451524 7 1 0 -2.973912 -0.689282 -0.727416 8 1 0 -3.620764 1.611989 -0.015222 9 1 0 -1.858015 3.192088 0.686173 10 1 0 0.523821 2.625353 0.633638 11 35 0 1.952466 0.178151 -0.141299 12 7 0 -0.718060 -1.726205 0.207727 13 8 0 -0.088171 -1.749110 1.222384 14 8 0 -1.327104 -2.604752 -0.325956 15 1 0 -0.598929 -0.616167 -1.571329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954537 0.8723937 0.5683613 ********************************************************************** 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) 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 -- -485.58522 -63.57257 -57.39304 -57.39101 -57.39030 Alpha occ. eigenvalues -- -19.84704 -19.84435 -15.18739 -10.85321 -10.82161 Alpha occ. eigenvalues -- -10.81031 -10.79436 -10.77129 -10.76386 -9.23690 Alpha occ. eigenvalues -- -7.05989 -7.05198 -7.04947 -3.09409 -3.09152 Alpha occ. eigenvalues -- -3.08919 -3.08190 -3.08175 -1.56285 -1.38245 Alpha occ. eigenvalues -- -1.21517 -1.12842 -1.10963 -1.04537 -0.97321 Alpha occ. eigenvalues -- -0.91177 -0.89057 -0.83220 -0.82536 -0.79604 Alpha occ. eigenvalues -- -0.78614 -0.75606 -0.74959 -0.71749 -0.69885 Alpha occ. eigenvalues -- -0.65713 -0.63130 -0.62490 -0.59764 -0.56481 Alpha occ. eigenvalues -- -0.56195 -0.55610 -0.54109 -0.51218 Alpha virt. eigenvalues -- -0.31248 -0.19879 -0.17759 -0.14030 -0.09971 Alpha virt. eigenvalues -- -0.08131 -0.06804 -0.05157 -0.02775 -0.01499 Alpha virt. eigenvalues -- -0.00376 0.02641 0.03469 0.06653 0.08544 Alpha virt. eigenvalues -- 0.08874 0.10093 0.11045 0.11509 0.12832 Alpha virt. eigenvalues -- 0.13817 0.14801 0.15753 0.17085 0.17558 Alpha virt. eigenvalues -- 0.18178 0.19095 0.20244 0.21611 0.22995 Alpha virt. eigenvalues -- 0.23496 0.24234 0.25007 0.26719 0.27327 Alpha virt. eigenvalues -- 0.28369 0.29799 0.30374 0.31696 0.32458 Alpha virt. eigenvalues -- 0.32897 0.34568 0.35144 0.37317 0.37617 Alpha virt. eigenvalues -- 0.39665 0.40959 0.42615 0.43395 0.44127 Alpha virt. eigenvalues -- 0.45053 0.46852 0.48744 0.49179 0.51328 Alpha virt. eigenvalues -- 0.52482 0.53510 0.55393 0.56781 0.57281 Alpha virt. eigenvalues -- 0.58058 0.59566 0.61809 0.64334 0.65510 Alpha virt. eigenvalues -- 0.66559 0.67557 0.68678 0.70058 0.70450 Alpha virt. eigenvalues -- 0.73078 0.76044 0.76668 0.79931 0.81704 Alpha virt. eigenvalues -- 0.82544 0.84147 0.85913 0.87650 0.88992 Alpha virt. eigenvalues -- 0.91497 0.91851 0.93875 0.96622 0.96849 Alpha virt. eigenvalues -- 0.99701 1.00641 1.03706 1.04417 1.04996 Alpha virt. eigenvalues -- 1.06652 1.09004 1.10093 1.11699 1.13638 Alpha virt. eigenvalues -- 1.15341 1.15862 1.19164 1.20749 1.22463 Alpha virt. eigenvalues -- 1.24075 1.25989 1.26292 1.28758 1.29579 Alpha virt. eigenvalues -- 1.30873 1.31972 1.33826 1.34969 1.35539 Alpha virt. eigenvalues -- 1.36654 1.38598 1.40708 1.42586 1.45848 Alpha virt. eigenvalues -- 1.47915 1.48876 1.51212 1.52921 1.55477 Alpha virt. eigenvalues -- 1.56011 1.60031 1.61962 1.65606 1.66966 Alpha virt. eigenvalues -- 1.68091 1.69499 1.70950 1.73212 1.76007 Alpha virt. eigenvalues -- 1.77669 1.78917 1.82743 1.83897 1.85434 Alpha virt. eigenvalues -- 1.86341 1.87279 1.92758 1.95987 1.97925 Alpha virt. eigenvalues -- 1.98212 2.00747 2.01701 2.04509 2.07452 Alpha virt. eigenvalues -- 2.09592 2.10672 2.14576 2.15570 2.19168 Alpha virt. eigenvalues -- 2.20804 2.22238 2.24272 2.25982 2.28998 Alpha virt. eigenvalues -- 2.29931 2.30808 2.33365 2.36852 2.40747 Alpha virt. eigenvalues -- 2.42881 2.44619 2.46274 2.48219 2.49128 Alpha virt. eigenvalues -- 2.50840 2.53426 2.53804 2.56004 2.57177 Alpha virt. eigenvalues -- 2.59804 2.61629 2.63409 2.66499 2.69102 Alpha virt. eigenvalues -- 2.69839 2.71131 2.72752 2.73838 2.76014 Alpha virt. eigenvalues -- 2.77012 2.78056 2.78429 2.82548 2.83062 Alpha virt. eigenvalues -- 2.84455 2.85197 2.87655 2.88701 2.90161 Alpha virt. eigenvalues -- 2.91736 2.93063 2.94593 2.95579 2.96381 Alpha virt. eigenvalues -- 2.99311 3.00026 3.01177 3.04664 3.06891 Alpha virt. eigenvalues -- 3.07145 3.11155 3.12141 3.13123 3.14958 Alpha virt. eigenvalues -- 3.15501 3.16977 3.17612 3.20819 3.27648 Alpha virt. eigenvalues -- 3.29360 3.30048 3.34340 3.36207 3.37480 Alpha virt. eigenvalues -- 3.40608 3.43593 3.44348 3.44967 3.47190 Alpha virt. eigenvalues -- 3.49593 3.50771 3.53041 3.54514 3.55293 Alpha virt. eigenvalues -- 3.57417 3.58153 3.60012 3.62620 3.64906 Alpha virt. eigenvalues -- 3.67593 3.69607 3.70803 3.72423 3.73641 Alpha virt. eigenvalues -- 3.75076 3.76102 3.80526 3.82490 3.84986 Alpha virt. eigenvalues -- 3.85375 3.88309 3.89279 3.90652 3.91603 Alpha virt. eigenvalues -- 3.92858 3.97320 3.97672 4.00420 4.01723 Alpha virt. eigenvalues -- 4.02388 4.04577 4.05957 4.08312 4.08896 Alpha virt. eigenvalues -- 4.10982 4.13909 4.14266 4.16087 4.16473 Alpha virt. eigenvalues -- 4.22403 4.28353 4.29340 4.35333 4.35515 Alpha virt. eigenvalues -- 4.36398 4.40027 4.41220 4.45431 4.47507 Alpha virt. eigenvalues -- 4.48193 4.50208 4.52617 4.53295 4.55401 Alpha virt. eigenvalues -- 4.57615 4.62775 4.65850 4.69653 4.72489 Alpha virt. eigenvalues -- 4.76176 4.79193 4.81361 4.85627 4.87059 Alpha virt. eigenvalues -- 4.89395 4.92736 4.95164 4.98029 4.99811 Alpha virt. eigenvalues -- 5.00491 5.01384 5.04130 5.08624 5.14331 Alpha virt. eigenvalues -- 5.16523 5.21190 5.23462 5.27519 5.37758 Alpha virt. eigenvalues -- 5.43770 5.44568 5.49296 5.51175 5.53025 Alpha virt. eigenvalues -- 5.57284 5.67167 5.87383 5.91899 6.10352 Alpha virt. eigenvalues -- 6.18094 6.20164 6.22394 6.23899 6.26797 Alpha virt. eigenvalues -- 6.38677 6.41212 6.46096 6.64618 6.72087 Alpha virt. eigenvalues -- 6.77695 6.89491 6.89735 7.07637 7.40838 Alpha virt. eigenvalues -- 8.34071 9.00061 11.02022 11.97300 12.30662 Alpha virt. eigenvalues -- 12.82673 12.96755 14.08190 14.78907 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.283341 0.210759 -0.054404 0.002577 -0.059598 0.313878 2 C 0.210759 5.204500 0.337342 -0.019494 -0.031898 -0.045393 3 C -0.054404 0.337342 5.105278 0.410629 -0.024784 -0.015713 4 C 0.002577 -0.019494 0.410629 4.829484 0.396314 -0.048037 5 C -0.059598 -0.031898 -0.024784 0.396314 4.960139 0.469168 6 C 0.313878 -0.045393 -0.015713 -0.048037 0.469168 5.016543 7 H -0.029479 0.005786 -0.001170 0.004114 -0.028677 0.411299 8 H 0.004984 -0.000827 0.004055 -0.035546 0.430873 -0.038800 9 H -0.001072 0.006268 -0.042390 0.432757 -0.039458 0.006006 10 H 0.005945 -0.044049 0.424616 -0.031744 0.004517 -0.001332 11 Br -0.054342 0.410254 -0.081549 0.005908 -0.000509 0.007649 12 N 0.269600 -0.044555 0.006356 -0.002950 0.008217 -0.033900 13 O -0.092262 0.026301 -0.001897 0.001332 -0.001886 0.001334 14 O -0.052247 0.011328 -0.000050 -0.000196 0.002544 -0.009728 15 H 0.386022 -0.023635 -0.002310 0.000193 -0.004579 -0.015427 7 8 9 10 11 12 1 C -0.029479 0.004984 -0.001072 0.005945 -0.054342 0.269600 2 C 0.005786 -0.000827 0.006268 -0.044049 0.410254 -0.044555 3 C -0.001170 0.004055 -0.042390 0.424616 -0.081549 0.006356 4 C 0.004114 -0.035546 0.432757 -0.031744 0.005908 -0.002950 5 C -0.028677 0.430873 -0.039458 0.004517 -0.000509 0.008217 6 C 0.411299 -0.038800 0.006006 -0.001332 0.007649 -0.033900 7 H 0.429022 -0.004609 -0.000073 0.000012 -0.000095 -0.006589 8 H -0.004609 0.472600 -0.004990 -0.000047 0.000024 0.000002 9 H -0.000073 -0.004990 0.471300 -0.005600 -0.000113 0.000001 10 H 0.000012 -0.000047 -0.005600 0.461644 -0.004349 -0.000019 11 Br -0.000095 0.000024 -0.000113 -0.004349 34.511346 -0.005065 12 N -0.006589 0.000002 0.000001 -0.000019 -0.005065 5.481025 13 O 0.000749 -0.000011 0.000007 0.000010 -0.006412 0.483953 14 O 0.008004 0.000038 -0.000001 0.000003 0.000352 0.479182 15 H -0.002275 -0.000134 0.000041 -0.000140 -0.004725 -0.015063 13 14 15 1 C -0.092262 -0.052247 0.386022 2 C 0.026301 0.011328 -0.023635 3 C -0.001897 -0.000050 -0.002310 4 C 0.001332 -0.000196 0.000193 5 C -0.001886 0.002544 -0.004579 6 C 0.001334 -0.009728 -0.015427 7 H 0.000749 0.008004 -0.002275 8 H -0.000011 0.000038 -0.000134 9 H 0.000007 -0.000001 0.000041 10 H 0.000010 0.000003 -0.000140 11 Br -0.006412 0.000352 -0.004725 12 N 0.483953 0.479182 -0.015063 13 O 7.888381 -0.106004 0.000061 14 O -0.106004 7.862601 -0.004797 15 H 0.000061 -0.004797 0.414065 Mulliken charges: 1 1 C -0.133701 2 C -0.002688 3 C -0.064010 4 C 0.054661 5 C -0.080382 6 C -0.017548 7 H 0.213980 8 H 0.172388 9 H 0.177317 10 H 0.190533 11 Br 0.221626 12 N 0.379804 13 O -0.193654 14 O -0.191029 15 H 0.272703 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.139001 2 C -0.002688 3 C 0.126522 4 C 0.231979 5 C 0.092006 6 C 0.196433 11 Br 0.221626 12 N 0.379804 13 O -0.193654 14 O -0.191029 Electronic spatial extent (au): = 1814.6665 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2799 Y= 6.0822 Z= -1.3891 Tot= 7.5657 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4009 YY= -55.0687 ZZ= -65.7207 XY= -8.2235 XZ= 0.2256 YZ= 5.2185 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.9959 YY= -0.6719 ZZ= -11.3239 XY= -8.2235 XZ= 0.2256 YZ= 5.2185 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.9792 YYY= 44.2130 ZZZ= -6.4564 XYY= 2.8425 XXY= 16.4214 XXZ= -2.7310 XZZ= 17.7081 YZZ= -2.7761 YYZ= 9.0585 XYZ= -3.1322 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -828.0904 YYYY= -775.3735 ZZZZ= -151.3751 XXXY= -36.7009 XXXZ= -0.7660 YYYX= -50.4804 YYYZ= 29.0541 ZZZX= -6.1012 ZZZY= 2.7669 XXYY= -272.9288 XXZZ= -204.3689 YYZZ= -170.5280 XXYZ= 8.2846 YYXZ= -16.7589 ZZXY= 9.7459 N-N= 7.752938427496D+02 E-N=-8.703262195162D+03 KE= 3.005236552090D+03 B after Tr= 0.063721 -0.081242 0.007304 Rot= 0.996117 -0.074443 0.018224 -0.043334 Ang= -10.10 deg. Final structure in terms of initial Z-matrix: C C,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 H,6,B6,5,A5,4,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 H,3,B9,2,A8,1,D7,0 Br,2,B10,3,A9,4,D8,0 N,1,B11,2,A10,3,D9,0 O,12,B12,1,A11,2,D10,0 O,12,B13,1,A12,2,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.48416624 B2=1.37210877 B3=1.39344758 B4=1.41746132 B5=1.34875447 B6=1.08367731 B7=1.08019325 B8=1.08423809 B9=1.08073451 B10=1.82883462 B11=1.56488594 B12=1.19449307 B13=1.19482121 B14=1.09925636 A1=120.24124889 A2=119.19316583 A3=123.68099349 A4=119.04155474 A5=122.77427834 A6=119.78109562 A7=117.96040286 A8=120.40438751 A9=121.29728794 A10=113.50218622 A11=116.86138487 A12=113.74609322 A13=108.26875677 D1=1.960204 D2=-1.01140882 D3=1.39368562 D4=177.2966166 D5=179.65710064 D6=178.4039144 D7=-178.56404576 D8=179.09839792 D9=-127.59838847 D10=16.47888024 D11=-165.5545206 D12=119.11792438 1\1\GINC-COMPUTE-0-14\FOpt\RM062X\CC-pVTZ\C6H5Br1N1O2(1+)\ZDANOVSKAIA\ 25-May-2016\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\5. o-Nitro bromobenzene [C6H5O2NBr(+1)]\\1,1\C,0.0512401192,-0.2077451212,0.1740 632086\C,0.0479814367,-0.1426435734,1.6567973667\C,1.196422567,-0.3995 533564,2.3623204347\C,2.3716945923,-0.6809153918,1.6685861755\C,2.4550 334193,-0.7400239169,0.2548120062\C,1.3511273114,-0.4860616882,-0.4773 308205\H,1.3561719102,-0.4724763866,-1.5609112315\H,3.4012948467,-0.95 83554443,-0.2181976346\H,3.2731921803,-0.854901302,2.245303819\H,1.191 5110988,-0.3755794692,3.4427778429\Br,-1.5316576996,0.2092307514,2.508 5959015\N,-0.5209199403,1.0790406276,-0.5083467119\O,-0.6060823656,2.0 578177934,0.1710326543\O,-0.7759978628,0.9363519915,-1.6668685825\H,-0 .6620315895,-0.9836316159,-0.1383598526\\Version=EM64L-G09RevD.01\Stat e=1-A\HF=-3010.6278363\RMSD=7.777e-09\RMSF=1.289e-05\Dipole=2.3733544, -1.7575886,0.3715803\Quadrupole=10.0078009,-9.0219129,-0.985888,-4.709 7246,-3.0623014,2.2310251\PG=C01 [X(C6H5Br1N1O2)]\\@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 10 hours 38 minutes 31.7 seconds. File lengths (MBytes): RWF= 91 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 15:43:35 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=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-5066/567396/Gau-13276.chk" --------------------------------------- 5. o-Nitro bromobenzene [C6H5O2NBr(+1)] --------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1156163899,-0.0343629035,0.1363862274 C,0,0.1123577074,0.0307386442,1.6191203855 C,0,1.2607988377,-0.2261711388,2.3246434535 C,0,2.436070863,-0.5075331742,1.6309091943 C,0,2.51940969,-0.5666416993,0.217135025 C,0,1.4155035821,-0.3126794706,-0.5150078016 H,0,1.4205481809,-0.299094169,-1.5985882127 H,0,3.4656711174,-0.7849732267,-0.2558746157 H,0,3.3375684511,-0.6815190844,2.2076268378 H,0,1.2558873696,-0.2021972516,3.4051008618 Br,0,-1.4672814289,0.382612969,2.4709189203 N,0,-0.4565436695,1.2524228452,-0.546023693 O,0,-0.5417060949,2.2312000111,0.1333556731 O,0,-0.7116215921,1.1097342091,-1.7045455636 H,0,-0.5976553188,-0.8102493983,-0.1760368338 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4842 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4804 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5649 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0993 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3721 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.8288 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3934 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0807 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4175 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0842 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3488 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0802 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.1945 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.1948 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.7291 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 113.5022 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 108.2688 calculate D2E/DX2 analytically ! ! A4 A(6,1,12) 106.4848 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 108.1799 calculate D2E/DX2 analytically ! ! A6 A(12,1,15) 102.6628 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.2412 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 118.4015 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 121.2973 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.1932 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.4044 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 120.4004 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 123.681 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 117.9604 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.3561 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.0416 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 119.7811 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 121.154 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 121.0124 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 116.2133 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 122.7743 calculate D2E/DX2 analytically ! ! A22 A(1,12,13) 116.8614 calculate D2E/DX2 analytically ! ! A23 A(1,12,14) 113.7461 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 129.3544 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -3.1658 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 179.6141 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -127.5984 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) 55.1815 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 119.1179 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,11) -58.1022 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 3.5765 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -176.4318 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,5) 131.5035 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,7) -48.5047 calculate D2E/DX2 analytically ! ! D11 D(15,1,6,5) -118.7535 calculate D2E/DX2 analytically ! ! D12 D(15,1,6,7) 61.2383 calculate D2E/DX2 analytically ! ! D13 D(2,1,12,13) 16.4789 calculate D2E/DX2 analytically ! ! D14 D(2,1,12,14) -165.5545 calculate D2E/DX2 analytically ! ! D15 D(6,1,12,13) -113.3255 calculate D2E/DX2 analytically ! ! D16 D(6,1,12,14) 64.6411 calculate D2E/DX2 analytically ! ! D17 D(15,1,12,13) 133.0979 calculate D2E/DX2 analytically ! ! D18 D(15,1,12,14) -48.9355 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 1.9602 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,10) -178.564 calculate D2E/DX2 analytically ! ! D21 D(11,2,3,4) 179.0984 calculate D2E/DX2 analytically ! ! D22 D(11,2,3,10) -1.4259 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -1.0114 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,9) 178.4039 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 179.5128 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,9) -1.0719 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 1.3937 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,8) 179.6571 calculate D2E/DX2 analytically ! ! D29 D(9,4,5,6) -178.0195 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,8) 0.2439 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -2.7122 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) 177.2966 calculate D2E/DX2 analytically ! ! D33 D(8,5,6,1) 179.0491 calculate D2E/DX2 analytically ! ! D34 D(8,5,6,7) -0.9421 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 0.115616 -0.034363 0.136386 2 6 0 0.112358 0.030739 1.619120 3 6 0 1.260799 -0.226171 2.324643 4 6 0 2.436071 -0.507533 1.630909 5 6 0 2.519410 -0.566642 0.217135 6 6 0 1.415504 -0.312679 -0.515008 7 1 0 1.420548 -0.299094 -1.598588 8 1 0 3.465671 -0.784973 -0.255875 9 1 0 3.337568 -0.681519 2.207627 10 1 0 1.255887 -0.202197 3.405101 11 35 0 -1.467281 0.382613 2.470919 12 7 0 -0.456544 1.252423 -0.546024 13 8 0 -0.541706 2.231200 0.133356 14 8 0 -0.711622 1.109734 -1.704546 15 1 0 -0.597655 -0.810249 -0.176037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484166 0.000000 3 C 2.477237 1.372109 0.000000 4 C 2.800357 2.385271 1.393448 0.000000 5 C 2.463344 2.848917 2.478228 1.417461 0.000000 6 C 1.480365 2.524010 2.845178 2.384216 1.348754 7 H 2.187022 3.489097 3.927160 3.391812 2.139142 8 H 3.455452 3.927557 3.439883 2.167257 1.080193 9 H 3.884562 3.354942 2.129321 1.084238 2.155142 10 H 3.465960 2.133459 1.080735 2.152631 3.448541 11 Br 2.851224 1.828835 2.799006 4.090738 4.677000 12 N 1.564886 2.550296 3.657354 4.025382 3.570393 13 O 2.358995 2.734470 3.753590 4.313987 4.147935 14 O 2.319981 3.590255 4.680753 4.863001 4.116146 15 H 1.099256 2.105699 3.169921 3.544035 3.151194 6 7 8 9 10 6 C 0.000000 7 H 1.083677 0.000000 8 H 2.119764 2.494291 0.000000 9 H 3.353076 4.278842 2.468998 0.000000 10 H 3.924912 5.007335 4.315729 2.448896 0.000000 11 Br 4.208282 5.036385 5.756099 4.928314 2.937745 12 N 2.440301 2.653031 4.429327 5.071293 4.545297 13 O 3.274503 3.640393 5.030693 5.275917 4.456128 14 O 2.821865 2.557767 4.810233 5.908436 5.630341 15 H 2.101258 2.521523 4.064189 4.602653 4.077977 11 12 13 14 15 11 Br 0.000000 12 N 3.298500 0.000000 13 O 3.120603 1.194493 0.000000 14 O 4.305140 1.194821 2.159731 0.000000 15 H 3.030766 2.100338 3.057657 2.456759 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822627 -0.349376 -0.528666 2 6 0 0.184666 0.642073 -0.075742 3 6 0 -0.209391 1.893693 0.325317 4 6 0 -1.567223 2.206342 0.340747 5 6 0 -2.585996 1.304971 -0.057783 6 6 0 -2.242744 0.061474 -0.451524 7 1 0 -2.973912 -0.689282 -0.727416 8 1 0 -3.620764 1.611989 -0.015222 9 1 0 -1.858015 3.192088 0.686173 10 1 0 0.523821 2.625353 0.633638 11 35 0 1.952466 0.178151 -0.141299 12 7 0 -0.718060 -1.726205 0.207727 13 8 0 -0.088171 -1.749110 1.222384 14 8 0 -1.327104 -2.604752 -0.325956 15 1 0 -0.598929 -0.616167 -1.571329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954537 0.8723937 0.5683613 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 775.2938427496 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 383 RedAO= T EigKep= 4.26D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567396/Gau-13276.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(RM062X) = -3010.62783626 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 383 NBasis= 383 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 383 NOA= 49 NOB= 49 NVA= 334 NVB= 334 **** Warning!!: The largest alpha MO coefficient is 0.23429195D+02 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 1 centers at a time, making 16 passes. Estimated number of processors is: 3 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 47 vectors produced by pass 0 Test12= 3.41D-14 2.08D-09 XBig12= 1.33D+02 8.94D+00. AX will form 24 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 45 vectors produced by pass 1 Test12= 3.41D-14 2.08D-09 XBig12= 1.67D+01 7.92D-01. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 45 vectors produced by pass 2 Test12= 3.41D-14 2.08D-09 XBig12= 6.43D-01 1.42D-01. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 45 vectors produced by pass 3 Test12= 3.41D-14 2.08D-09 XBig12= 1.19D-02 1.58D-02. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 45 vectors produced by pass 4 Test12= 3.41D-14 2.08D-09 XBig12= 1.63D-04 1.61D-03. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 45 vectors produced by pass 5 Test12= 3.41D-14 2.08D-09 XBig12= 1.14D-06 1.24D-04. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 44 vectors produced by pass 6 Test12= 3.41D-14 2.08D-09 XBig12= 5.83D-09 8.61D-06. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 15 vectors produced by pass 7 Test12= 3.41D-14 2.08D-09 XBig12= 2.55D-11 4.91D-07. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 3 vectors produced by pass 8 Test12= 3.41D-14 2.08D-09 XBig12= 1.25D-13 3.36D-08. 2 vectors produced by pass 9 Test12= 3.41D-14 2.08D-09 XBig12= 1.25D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 336 with 48 vectors. Isotropic polarizability for W= 0.000000 101.68 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) 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 -- -485.58522 -63.57257 -57.39304 -57.39101 -57.39030 Alpha occ. eigenvalues -- -19.84704 -19.84435 -15.18739 -10.85321 -10.82161 Alpha occ. eigenvalues -- -10.81031 -10.79436 -10.77129 -10.76386 -9.23690 Alpha occ. eigenvalues -- -7.05989 -7.05198 -7.04947 -3.09409 -3.09152 Alpha occ. eigenvalues -- -3.08919 -3.08190 -3.08175 -1.56285 -1.38245 Alpha occ. eigenvalues -- -1.21517 -1.12842 -1.10963 -1.04537 -0.97321 Alpha occ. eigenvalues -- -0.91177 -0.89057 -0.83220 -0.82536 -0.79604 Alpha occ. eigenvalues -- -0.78614 -0.75606 -0.74959 -0.71749 -0.69885 Alpha occ. eigenvalues -- -0.65713 -0.63130 -0.62490 -0.59764 -0.56481 Alpha occ. eigenvalues -- -0.56195 -0.55610 -0.54109 -0.51218 Alpha virt. eigenvalues -- -0.31248 -0.19879 -0.17759 -0.14030 -0.09971 Alpha virt. eigenvalues -- -0.08131 -0.06804 -0.05157 -0.02775 -0.01499 Alpha virt. eigenvalues -- -0.00376 0.02641 0.03469 0.06653 0.08544 Alpha virt. eigenvalues -- 0.08874 0.10093 0.11045 0.11509 0.12832 Alpha virt. eigenvalues -- 0.13817 0.14801 0.15753 0.17085 0.17558 Alpha virt. eigenvalues -- 0.18178 0.19095 0.20244 0.21611 0.22995 Alpha virt. eigenvalues -- 0.23496 0.24234 0.25007 0.26719 0.27327 Alpha virt. eigenvalues -- 0.28369 0.29799 0.30374 0.31696 0.32458 Alpha virt. eigenvalues -- 0.32897 0.34568 0.35144 0.37317 0.37617 Alpha virt. eigenvalues -- 0.39665 0.40959 0.42615 0.43395 0.44127 Alpha virt. eigenvalues -- 0.45053 0.46852 0.48744 0.49179 0.51328 Alpha virt. eigenvalues -- 0.52482 0.53510 0.55393 0.56781 0.57281 Alpha virt. eigenvalues -- 0.58058 0.59566 0.61809 0.64334 0.65510 Alpha virt. eigenvalues -- 0.66559 0.67557 0.68678 0.70058 0.70450 Alpha virt. eigenvalues -- 0.73078 0.76044 0.76668 0.79931 0.81704 Alpha virt. eigenvalues -- 0.82544 0.84147 0.85913 0.87650 0.88992 Alpha virt. eigenvalues -- 0.91497 0.91851 0.93875 0.96622 0.96849 Alpha virt. eigenvalues -- 0.99701 1.00641 1.03706 1.04417 1.04996 Alpha virt. eigenvalues -- 1.06652 1.09004 1.10093 1.11699 1.13638 Alpha virt. eigenvalues -- 1.15341 1.15862 1.19164 1.20749 1.22463 Alpha virt. eigenvalues -- 1.24075 1.25989 1.26292 1.28758 1.29579 Alpha virt. eigenvalues -- 1.30873 1.31972 1.33826 1.34969 1.35539 Alpha virt. eigenvalues -- 1.36654 1.38598 1.40708 1.42586 1.45848 Alpha virt. eigenvalues -- 1.47915 1.48876 1.51212 1.52921 1.55477 Alpha virt. eigenvalues -- 1.56011 1.60031 1.61962 1.65606 1.66966 Alpha virt. eigenvalues -- 1.68091 1.69499 1.70950 1.73212 1.76007 Alpha virt. eigenvalues -- 1.77669 1.78917 1.82743 1.83897 1.85434 Alpha virt. eigenvalues -- 1.86341 1.87279 1.92758 1.95987 1.97925 Alpha virt. eigenvalues -- 1.98212 2.00747 2.01701 2.04509 2.07452 Alpha virt. eigenvalues -- 2.09592 2.10672 2.14576 2.15570 2.19168 Alpha virt. eigenvalues -- 2.20804 2.22238 2.24272 2.25982 2.28998 Alpha virt. eigenvalues -- 2.29931 2.30808 2.33365 2.36852 2.40747 Alpha virt. eigenvalues -- 2.42881 2.44619 2.46274 2.48219 2.49128 Alpha virt. eigenvalues -- 2.50840 2.53426 2.53804 2.56004 2.57177 Alpha virt. eigenvalues -- 2.59804 2.61629 2.63409 2.66499 2.69102 Alpha virt. eigenvalues -- 2.69839 2.71131 2.72752 2.73838 2.76014 Alpha virt. eigenvalues -- 2.77012 2.78056 2.78429 2.82548 2.83062 Alpha virt. eigenvalues -- 2.84455 2.85197 2.87655 2.88701 2.90161 Alpha virt. eigenvalues -- 2.91736 2.93063 2.94593 2.95579 2.96381 Alpha virt. eigenvalues -- 2.99311 3.00026 3.01177 3.04664 3.06891 Alpha virt. eigenvalues -- 3.07145 3.11155 3.12141 3.13123 3.14958 Alpha virt. eigenvalues -- 3.15501 3.16977 3.17612 3.20819 3.27648 Alpha virt. eigenvalues -- 3.29360 3.30048 3.34340 3.36207 3.37480 Alpha virt. eigenvalues -- 3.40608 3.43593 3.44348 3.44967 3.47190 Alpha virt. eigenvalues -- 3.49593 3.50771 3.53041 3.54514 3.55293 Alpha virt. eigenvalues -- 3.57417 3.58153 3.60012 3.62620 3.64906 Alpha virt. eigenvalues -- 3.67593 3.69607 3.70803 3.72423 3.73641 Alpha virt. eigenvalues -- 3.75076 3.76102 3.80526 3.82490 3.84986 Alpha virt. eigenvalues -- 3.85375 3.88309 3.89279 3.90652 3.91603 Alpha virt. eigenvalues -- 3.92858 3.97320 3.97672 4.00420 4.01723 Alpha virt. eigenvalues -- 4.02388 4.04577 4.05957 4.08312 4.08896 Alpha virt. eigenvalues -- 4.10982 4.13909 4.14266 4.16087 4.16473 Alpha virt. eigenvalues -- 4.22403 4.28353 4.29340 4.35333 4.35515 Alpha virt. eigenvalues -- 4.36398 4.40027 4.41220 4.45431 4.47507 Alpha virt. eigenvalues -- 4.48193 4.50208 4.52617 4.53295 4.55401 Alpha virt. eigenvalues -- 4.57615 4.62775 4.65850 4.69653 4.72489 Alpha virt. eigenvalues -- 4.76176 4.79193 4.81361 4.85627 4.87059 Alpha virt. eigenvalues -- 4.89395 4.92736 4.95164 4.98029 4.99811 Alpha virt. eigenvalues -- 5.00491 5.01384 5.04130 5.08624 5.14331 Alpha virt. eigenvalues -- 5.16523 5.21190 5.23462 5.27519 5.37758 Alpha virt. eigenvalues -- 5.43770 5.44568 5.49296 5.51175 5.53025 Alpha virt. eigenvalues -- 5.57284 5.67167 5.87383 5.91899 6.10352 Alpha virt. eigenvalues -- 6.18094 6.20164 6.22394 6.23899 6.26797 Alpha virt. eigenvalues -- 6.38677 6.41212 6.46096 6.64618 6.72087 Alpha virt. eigenvalues -- 6.77695 6.89491 6.89735 7.07637 7.40838 Alpha virt. eigenvalues -- 8.34071 9.00061 11.02022 11.97300 12.30662 Alpha virt. eigenvalues -- 12.82673 12.96755 14.08190 14.78907 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.283340 0.210759 -0.054404 0.002577 -0.059598 0.313878 2 C 0.210759 5.204499 0.337343 -0.019494 -0.031898 -0.045393 3 C -0.054404 0.337343 5.105278 0.410629 -0.024784 -0.015713 4 C 0.002577 -0.019494 0.410629 4.829484 0.396314 -0.048037 5 C -0.059598 -0.031898 -0.024784 0.396314 4.960139 0.469168 6 C 0.313878 -0.045393 -0.015713 -0.048037 0.469168 5.016544 7 H -0.029479 0.005786 -0.001170 0.004114 -0.028677 0.411299 8 H 0.004984 -0.000827 0.004055 -0.035546 0.430873 -0.038800 9 H -0.001072 0.006268 -0.042390 0.432757 -0.039458 0.006006 10 H 0.005945 -0.044049 0.424616 -0.031744 0.004517 -0.001332 11 Br -0.054342 0.410254 -0.081549 0.005908 -0.000509 0.007649 12 N 0.269600 -0.044555 0.006356 -0.002950 0.008217 -0.033900 13 O -0.092262 0.026301 -0.001897 0.001332 -0.001886 0.001334 14 O -0.052247 0.011328 -0.000050 -0.000196 0.002544 -0.009728 15 H 0.386022 -0.023635 -0.002310 0.000193 -0.004579 -0.015427 7 8 9 10 11 12 1 C -0.029479 0.004984 -0.001072 0.005945 -0.054342 0.269600 2 C 0.005786 -0.000827 0.006268 -0.044049 0.410254 -0.044555 3 C -0.001170 0.004055 -0.042390 0.424616 -0.081549 0.006356 4 C 0.004114 -0.035546 0.432757 -0.031744 0.005908 -0.002950 5 C -0.028677 0.430873 -0.039458 0.004517 -0.000509 0.008217 6 C 0.411299 -0.038800 0.006006 -0.001332 0.007649 -0.033900 7 H 0.429022 -0.004609 -0.000073 0.000012 -0.000095 -0.006589 8 H -0.004609 0.472600 -0.004990 -0.000047 0.000024 0.000002 9 H -0.000073 -0.004990 0.471300 -0.005600 -0.000113 0.000001 10 H 0.000012 -0.000047 -0.005600 0.461644 -0.004349 -0.000019 11 Br -0.000095 0.000024 -0.000113 -0.004349 34.511347 -0.005065 12 N -0.006589 0.000002 0.000001 -0.000019 -0.005065 5.481024 13 O 0.000749 -0.000011 0.000007 0.000010 -0.006412 0.483953 14 O 0.008004 0.000038 -0.000001 0.000003 0.000352 0.479182 15 H -0.002275 -0.000134 0.000041 -0.000140 -0.004725 -0.015063 13 14 15 1 C -0.092262 -0.052247 0.386022 2 C 0.026301 0.011328 -0.023635 3 C -0.001897 -0.000050 -0.002310 4 C 0.001332 -0.000196 0.000193 5 C -0.001886 0.002544 -0.004579 6 C 0.001334 -0.009728 -0.015427 7 H 0.000749 0.008004 -0.002275 8 H -0.000011 0.000038 -0.000134 9 H 0.000007 -0.000001 0.000041 10 H 0.000010 0.000003 -0.000140 11 Br -0.006412 0.000352 -0.004725 12 N 0.483953 0.479182 -0.015063 13 O 7.888382 -0.106004 0.000061 14 O -0.106004 7.862601 -0.004797 15 H 0.000061 -0.004797 0.414065 Mulliken charges: 1 1 C -0.133701 2 C -0.002687 3 C -0.064011 4 C 0.054661 5 C -0.080382 6 C -0.017548 7 H 0.213980 8 H 0.172388 9 H 0.177317 10 H 0.190533 11 Br 0.221625 12 N 0.379805 13 O -0.193655 14 O -0.191029 15 H 0.272703 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.139001 2 C -0.002687 3 C 0.126522 4 C 0.231979 5 C 0.092007 6 C 0.196432 11 Br 0.221625 12 N 0.379805 13 O -0.193655 14 O -0.191029 APT charges: 1 1 C -0.295016 2 C 0.666755 3 C -0.572317 4 C 0.702573 5 C -0.285381 6 C 0.068450 7 H 0.130868 8 H 0.123117 9 H 0.119461 10 H 0.120991 11 Br -0.131501 12 N 1.419223 13 O -0.585418 14 O -0.657835 15 H 0.176030 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.118986 2 C 0.666755 3 C -0.451326 4 C 0.822034 5 C -0.162265 6 C 0.199319 11 Br -0.131501 12 N 1.419223 13 O -0.585418 14 O -0.657835 Electronic spatial extent (au): = 1814.6665 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2799 Y= 6.0822 Z= -1.3891 Tot= 7.5657 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4009 YY= -55.0687 ZZ= -65.7207 XY= -8.2235 XZ= 0.2256 YZ= 5.2185 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.9959 YY= -0.6719 ZZ= -11.3239 XY= -8.2235 XZ= 0.2256 YZ= 5.2185 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.9792 YYY= 44.2130 ZZZ= -6.4564 XYY= 2.8425 XXY= 16.4214 XXZ= -2.7310 XZZ= 17.7081 YZZ= -2.7761 YYZ= 9.0585 XYZ= -3.1322 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -828.0906 YYYY= -775.3737 ZZZZ= -151.3751 XXXY= -36.7009 XXXZ= -0.7660 YYYX= -50.4804 YYYZ= 29.0541 ZZZX= -6.1012 ZZZY= 2.7669 XXYY= -272.9288 XXZZ= -204.3689 YYZZ= -170.5281 XXYZ= 8.2846 YYXZ= -16.7589 ZZXY= 9.7459 N-N= 7.752938427496D+02 E-N=-8.703262190545D+03 KE= 3.005236554434D+03 Exact polarizability: 133.935 -9.294 110.282 4.688 9.766 60.821 Approx polarizability: 181.133 -14.010 148.608 11.898 18.584 95.038 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 1 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -6.2676 -0.0094 -0.0081 0.0095 6.3640 15.0710 Low frequencies --- 54.8654 68.3040 150.0682 Diagonal vibrational polarizability: 24.4363201 37.6704768 7.0548723 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 -- 54.7954 68.2710 150.0541 Red. masses -- 11.5550 5.5891 12.9967 Frc consts -- 0.0204 0.0153 0.1724 IR Inten -- 0.0169 3.9930 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.11 0.06 -0.02 -0.10 -0.01 -0.12 0.20 2 6 -0.01 0.00 0.03 0.02 -0.03 0.02 0.04 -0.11 0.15 3 6 -0.01 0.06 -0.14 -0.02 -0.12 0.23 0.05 -0.06 0.00 4 6 0.00 0.10 -0.20 -0.03 -0.13 0.16 0.07 0.04 -0.15 5 6 -0.01 0.05 -0.07 0.02 -0.06 -0.13 0.05 0.04 -0.06 6 6 -0.02 -0.01 0.11 0.06 0.00 -0.27 0.01 -0.04 0.16 7 1 -0.03 -0.04 0.23 0.09 0.04 -0.44 -0.02 -0.06 0.28 8 1 -0.01 0.06 -0.10 0.02 -0.06 -0.22 0.06 0.09 -0.15 9 1 0.02 0.15 -0.35 -0.07 -0.20 0.31 0.12 0.13 -0.36 10 1 0.00 0.09 -0.24 -0.06 -0.16 0.40 0.07 -0.04 -0.11 11 35 0.00 0.04 0.07 0.04 0.04 -0.04 0.12 0.16 -0.06 12 7 0.02 -0.09 -0.03 -0.08 0.01 0.06 -0.20 -0.20 0.06 13 8 0.45 -0.33 -0.32 0.02 0.03 0.00 -0.41 -0.35 0.19 14 8 -0.38 0.07 0.13 -0.25 0.05 0.20 -0.16 -0.10 -0.16 15 1 -0.07 0.04 0.07 0.21 -0.15 -0.03 -0.03 -0.06 0.18 4 5 6 A A A Frequencies -- 163.5821 268.2868 295.3119 Red. masses -- 5.5706 5.9462 6.0853 Frc consts -- 0.0878 0.2522 0.3127 IR Inten -- 1.6500 0.2199 12.0805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.16 -0.16 -0.11 -0.11 -0.10 0.02 0.02 2 6 -0.03 0.01 0.21 -0.06 -0.18 -0.11 0.00 -0.08 0.10 3 6 -0.02 -0.01 0.29 0.10 -0.18 0.02 -0.10 -0.14 0.16 4 6 0.00 0.10 -0.07 0.18 0.04 0.04 -0.11 -0.04 -0.16 5 6 0.02 0.15 -0.28 0.08 0.17 -0.02 -0.17 -0.01 -0.04 6 6 0.00 0.06 -0.01 -0.12 0.10 0.01 -0.15 -0.08 0.20 7 1 0.00 0.06 0.00 -0.26 0.22 0.06 -0.11 -0.20 0.43 8 1 0.04 0.25 -0.56 0.12 0.32 -0.02 -0.16 0.01 -0.06 9 1 -0.02 0.14 -0.20 0.32 0.05 0.10 -0.05 0.06 -0.40 10 1 -0.03 -0.06 0.43 0.23 -0.34 0.10 -0.17 -0.12 0.28 11 35 -0.06 -0.03 -0.06 -0.02 0.07 0.04 0.12 -0.03 0.00 12 7 0.08 -0.02 0.06 -0.04 -0.09 -0.06 -0.04 0.12 -0.10 13 8 0.11 -0.08 0.04 0.04 0.11 -0.10 0.00 0.23 -0.11 14 8 0.16 -0.03 -0.03 0.07 -0.26 0.10 -0.04 0.06 0.00 15 1 0.04 0.09 0.15 -0.28 -0.11 -0.14 -0.25 0.20 -0.07 7 8 9 A A A Frequencies -- 350.2157 420.8345 466.6135 Red. masses -- 5.0273 3.8184 4.5248 Frc consts -- 0.3633 0.3984 0.5805 IR Inten -- 20.1521 2.9334 11.4254 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.04 -0.11 0.02 0.06 -0.06 -0.08 -0.06 0.21 2 6 0.02 -0.04 0.07 -0.02 0.04 0.18 -0.01 -0.19 0.27 3 6 0.11 -0.06 0.16 -0.06 0.08 0.07 0.09 -0.06 -0.14 4 6 0.15 0.02 -0.19 -0.07 0.14 -0.10 0.10 -0.13 0.01 5 6 0.18 -0.15 0.09 -0.05 -0.02 0.21 0.00 -0.07 0.06 6 6 0.14 -0.14 0.09 0.03 0.10 -0.16 -0.09 -0.01 -0.16 7 1 0.12 -0.18 0.25 0.04 0.19 -0.43 -0.06 0.10 -0.54 8 1 0.17 -0.20 0.20 -0.07 -0.11 0.30 0.04 0.09 -0.01 9 1 0.12 0.14 -0.58 -0.06 0.29 -0.52 0.15 -0.08 -0.10 10 1 0.14 -0.11 0.21 -0.07 0.15 -0.07 0.13 0.06 -0.52 11 35 -0.10 0.03 0.00 0.03 -0.02 -0.01 -0.02 0.02 -0.01 12 7 0.04 0.04 -0.07 -0.05 -0.09 -0.02 -0.05 0.11 0.02 13 8 -0.05 0.09 -0.02 -0.01 0.02 -0.05 0.06 0.08 -0.03 14 8 -0.08 0.07 0.00 0.02 -0.19 0.07 0.03 0.10 -0.07 15 1 0.17 0.02 -0.11 0.22 0.07 -0.01 0.11 0.11 0.20 10 11 12 A A A Frequencies -- 482.7014 606.9117 698.2885 Red. masses -- 4.8394 6.6654 5.5045 Frc consts -- 0.6643 1.4465 1.5814 IR Inten -- 3.4017 2.2910 17.9349 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.13 -0.20 0.14 0.01 0.06 0.21 -0.06 2 6 0.04 0.07 0.17 0.00 0.25 -0.07 0.15 -0.02 0.08 3 6 0.02 0.18 -0.09 0.24 0.26 0.15 0.09 -0.06 -0.05 4 6 -0.02 -0.02 0.14 0.16 -0.14 -0.07 0.06 -0.21 -0.05 5 6 0.09 -0.01 -0.16 0.06 -0.15 -0.03 -0.21 0.07 0.00 6 6 0.12 -0.08 0.10 -0.30 -0.20 -0.08 -0.08 0.09 0.03 7 1 0.13 -0.15 0.25 -0.30 -0.20 -0.12 0.09 0.00 -0.17 8 1 0.08 -0.05 -0.28 0.16 0.17 0.07 -0.16 0.25 -0.03 9 1 -0.17 -0.17 0.47 -0.12 -0.20 -0.14 0.22 -0.16 -0.05 10 1 0.00 0.25 -0.22 0.15 0.29 0.32 -0.04 0.08 -0.08 11 35 -0.01 -0.01 -0.01 0.02 0.00 0.00 -0.03 0.01 0.00 12 7 -0.04 -0.06 -0.15 -0.09 0.00 0.04 0.27 -0.04 -0.18 13 8 -0.07 0.17 -0.13 0.00 -0.05 -0.03 -0.11 -0.10 0.07 14 8 -0.08 -0.19 0.06 0.03 -0.07 0.02 -0.03 -0.02 0.16 15 1 0.07 0.33 0.02 -0.10 0.05 0.06 -0.10 0.60 -0.21 13 14 15 A A A Frequencies -- 710.7827 737.2611 845.7406 Red. masses -- 5.3030 1.8114 3.2700 Frc consts -- 1.5785 0.5801 1.3781 IR Inten -- 22.7942 20.0296 92.7677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.18 -0.07 0.01 -0.01 0.14 0.00 -0.06 0.17 2 6 -0.20 -0.03 0.05 0.05 0.05 -0.16 0.02 0.04 -0.05 3 6 -0.06 0.10 0.01 -0.01 -0.03 0.05 0.03 0.02 0.00 4 6 -0.02 0.19 0.11 -0.01 -0.03 0.01 0.02 -0.01 -0.10 5 6 0.15 -0.03 0.02 -0.01 -0.03 0.06 -0.06 0.03 0.01 6 6 -0.15 -0.12 -0.02 0.05 0.00 0.06 -0.03 0.05 -0.11 7 1 -0.35 0.20 -0.39 0.13 0.17 -0.62 -0.05 -0.02 0.14 8 1 0.17 0.10 -0.32 0.01 0.14 -0.53 -0.08 -0.10 0.57 9 1 -0.15 0.23 -0.10 0.04 0.11 -0.35 0.02 -0.15 0.30 10 1 0.11 0.02 -0.18 -0.02 0.03 -0.07 -0.04 -0.14 0.54 11 35 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 7 0.29 -0.05 -0.15 0.00 -0.03 -0.02 0.12 -0.19 -0.01 13 8 -0.05 0.00 0.10 0.00 0.05 -0.02 0.05 0.14 0.08 14 8 -0.08 0.10 0.04 -0.03 -0.02 -0.02 -0.12 0.00 -0.12 15 1 -0.13 0.14 -0.16 -0.23 0.02 0.07 0.08 -0.04 0.18 16 17 18 A A A Frequencies -- 875.1142 920.4845 939.6630 Red. masses -- 3.2505 1.6771 3.9155 Frc consts -- 1.4667 0.8372 2.0369 IR Inten -- 51.5559 18.0873 77.1328 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.21 -0.02 0.07 -0.08 -0.15 0.34 0.07 2 6 0.00 0.01 0.08 -0.03 -0.04 0.08 -0.16 -0.04 -0.05 3 6 0.05 0.03 0.05 0.00 0.04 -0.13 -0.08 -0.14 0.01 4 6 0.01 -0.08 0.07 0.00 0.00 -0.04 0.00 0.00 0.01 5 6 -0.07 0.04 -0.03 0.02 -0.03 0.03 0.19 -0.05 -0.04 6 6 -0.03 0.00 0.08 0.03 -0.03 0.09 0.09 -0.02 -0.05 7 1 -0.05 0.00 0.10 0.07 0.11 -0.40 0.20 -0.17 0.09 8 1 -0.03 0.21 -0.30 0.03 0.07 -0.31 0.16 -0.22 0.23 9 1 0.05 0.06 -0.28 -0.04 -0.10 0.22 -0.06 0.00 -0.05 10 1 0.05 0.32 -0.63 -0.04 -0.27 0.71 0.07 -0.12 -0.43 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 7 -0.01 -0.17 0.12 -0.03 -0.03 0.05 0.03 -0.10 0.03 13 8 0.10 0.10 0.08 0.03 0.01 0.02 0.01 0.03 0.03 14 8 -0.08 0.00 -0.14 -0.01 0.00 -0.03 -0.02 -0.01 -0.02 15 1 0.16 -0.21 -0.10 -0.12 0.08 -0.10 -0.18 0.54 -0.01 19 20 21 A A A Frequencies -- 1032.0442 1035.4949 1048.9938 Red. masses -- 1.7833 2.1087 2.6838 Frc consts -- 1.1191 1.3322 1.7400 IR Inten -- 12.5146 6.5236 44.9542 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 0.04 0.01 -0.01 0.00 0.07 0.05 -0.02 2 6 0.07 -0.02 -0.03 0.06 0.05 0.02 0.23 -0.01 0.00 3 6 0.00 -0.05 -0.06 -0.16 -0.03 -0.05 -0.08 -0.08 0.00 4 6 0.00 0.12 0.07 -0.01 -0.14 -0.03 -0.01 0.12 0.02 5 6 -0.04 -0.03 0.07 0.18 0.04 0.07 0.07 0.03 -0.09 6 6 -0.09 -0.07 -0.09 -0.04 0.05 -0.03 -0.15 -0.13 0.07 7 1 0.00 -0.34 0.38 -0.33 0.22 0.32 -0.15 0.11 -0.61 8 1 0.00 0.19 -0.51 0.30 0.40 -0.12 0.06 -0.10 0.57 9 1 0.16 0.22 -0.07 -0.07 -0.12 -0.19 0.07 0.10 0.18 10 1 0.11 -0.25 0.15 -0.49 0.20 0.16 -0.16 0.06 -0.14 11 35 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 7 0.00 -0.01 0.00 0.01 0.00 -0.01 -0.03 -0.01 0.02 13 8 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.01 14 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 15 1 0.43 0.03 0.13 0.13 -0.04 0.04 0.04 0.08 -0.03 22 23 24 A A A Frequencies -- 1072.7825 1105.4753 1157.5557 Red. masses -- 1.4741 1.7384 1.4079 Frc consts -- 0.9995 1.2517 1.1115 IR Inten -- 2.3182 24.5748 65.1158 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.08 -0.04 -0.02 -0.08 0.09 0.01 2 6 0.00 0.00 0.00 0.17 -0.04 0.03 0.06 -0.03 0.04 3 6 -0.01 -0.03 0.08 0.03 0.02 0.01 0.02 0.00 -0.01 4 6 0.01 0.05 -0.15 -0.04 0.05 0.02 -0.02 0.01 0.01 5 6 0.00 -0.02 0.08 0.02 -0.05 0.02 0.02 -0.01 -0.01 6 6 -0.01 0.00 0.00 0.02 0.04 -0.09 0.02 0.01 0.01 7 1 -0.02 0.01 -0.02 -0.03 -0.05 0.31 0.01 0.03 -0.01 8 1 0.04 0.16 -0.34 -0.05 -0.24 -0.23 -0.02 -0.16 -0.05 9 1 -0.07 -0.29 0.76 -0.13 0.04 0.00 -0.09 0.00 0.00 10 1 0.01 0.13 -0.36 -0.07 0.13 0.02 -0.02 0.03 0.00 11 35 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 -0.01 0.00 0.01 0.06 -0.02 -0.04 13 8 0.00 0.00 0.00 0.03 0.00 0.05 -0.04 0.01 -0.04 14 8 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 0.02 15 1 0.06 -0.02 0.01 -0.76 0.21 -0.24 -0.08 -0.92 0.28 25 26 27 A A A Frequencies -- 1195.3862 1204.6152 1302.9310 Red. masses -- 1.1114 1.2047 1.5091 Frc consts -- 0.9357 1.0300 1.5094 IR Inten -- 2.3564 45.6185 52.6150 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 -0.05 -0.01 -0.01 0.13 0.03 0.02 2 6 -0.02 0.00 0.02 -0.03 0.03 0.01 -0.05 0.12 0.06 3 6 -0.04 0.01 0.00 -0.06 0.01 0.00 -0.04 -0.03 -0.02 4 6 0.02 0.01 0.00 0.09 0.00 0.00 -0.01 -0.03 -0.01 5 6 -0.01 0.04 0.02 -0.02 -0.02 -0.01 0.00 -0.02 0.00 6 6 0.00 -0.04 -0.04 0.02 -0.02 -0.01 -0.02 -0.02 -0.03 7 1 0.46 -0.48 -0.08 0.05 -0.04 0.00 -0.35 0.24 0.11 8 1 0.15 0.53 0.20 -0.10 -0.27 -0.10 0.00 -0.03 0.00 9 1 0.04 0.01 0.01 0.78 0.16 0.14 0.34 0.05 0.05 10 1 -0.08 0.04 0.00 -0.38 0.29 0.06 0.38 -0.42 -0.13 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 -0.39 -0.18 -0.05 -0.01 -0.02 0.00 -0.52 -0.19 -0.06 28 29 30 A A A Frequencies -- 1395.5015 1411.9988 1451.8452 Red. masses -- 2.8243 2.8289 2.5812 Frc consts -- 3.2406 3.3231 3.2057 IR Inten -- 58.6949 79.6533 145.5158 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.07 0.05 0.14 0.05 0.02 0.01 0.08 0.02 2 6 -0.11 -0.16 -0.05 -0.09 -0.02 -0.01 -0.03 -0.12 -0.04 3 6 0.08 0.02 0.01 -0.03 -0.01 0.00 0.01 0.05 0.02 4 6 0.03 0.04 0.02 0.09 -0.02 0.00 0.00 0.05 0.02 5 6 -0.02 -0.01 0.00 0.06 0.04 0.02 -0.08 -0.14 -0.06 6 6 -0.06 -0.02 -0.03 -0.15 0.09 0.02 0.10 -0.02 0.00 7 1 -0.29 0.16 0.09 0.27 -0.29 -0.07 -0.37 0.42 0.11 8 1 -0.05 -0.06 -0.02 -0.14 -0.63 -0.23 0.15 0.62 0.23 9 1 -0.20 0.00 -0.02 -0.32 -0.13 -0.07 0.12 0.09 0.04 10 1 -0.48 0.52 0.16 -0.14 0.08 0.02 -0.11 0.17 0.05 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 -0.01 -0.11 0.07 0.00 0.14 -0.07 0.00 0.13 -0.08 13 8 -0.06 0.02 -0.11 0.07 -0.01 0.11 0.06 -0.02 0.11 14 8 0.05 0.08 0.04 -0.07 -0.13 -0.06 -0.06 -0.10 -0.04 15 1 -0.38 0.01 -0.06 -0.12 -0.23 0.03 -0.03 -0.14 0.07 31 32 33 A A A Frequencies -- 1486.2665 1563.8488 1669.8753 Red. masses -- 5.5919 3.2807 5.7909 Frc consts -- 7.2779 4.7273 9.5141 IR Inten -- 604.4401 18.7458 132.4909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.05 -0.02 -0.01 -0.03 0.06 0.02 2 6 -0.10 0.16 0.05 -0.02 0.19 0.07 0.05 -0.15 -0.05 3 6 0.33 -0.25 -0.06 -0.05 -0.18 -0.07 -0.17 0.18 0.05 4 6 -0.27 0.02 -0.02 0.28 0.10 0.06 0.13 -0.09 -0.02 5 6 0.05 0.22 0.08 -0.14 -0.04 -0.03 -0.07 0.37 0.12 6 6 0.07 -0.20 -0.06 0.08 -0.04 -0.01 0.17 -0.34 -0.10 7 1 -0.19 0.01 -0.05 -0.15 0.16 0.05 -0.42 0.13 0.00 8 1 -0.05 -0.06 -0.01 -0.12 0.09 0.02 -0.33 -0.30 -0.12 9 1 0.11 0.12 0.06 -0.75 -0.14 -0.12 -0.19 -0.19 -0.10 10 1 -0.50 0.49 0.15 -0.34 0.04 -0.01 0.23 -0.16 -0.04 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.01 0.10 -0.02 0.00 -0.01 0.00 -0.02 0.03 -0.03 13 8 0.03 -0.01 0.05 0.00 0.00 0.00 0.02 -0.01 0.03 14 8 -0.04 -0.07 -0.03 0.00 0.01 0.00 -0.01 -0.01 0.00 15 1 -0.01 0.00 -0.01 -0.06 -0.01 -0.01 -0.05 -0.01 0.01 34 35 36 A A A Frequencies -- 1771.5259 3044.1074 3203.6406 Red. masses -- 13.6043 1.0791 1.0916 Frc consts -- 25.1548 5.8914 6.6009 IR Inten -- 362.5264 52.0648 11.3308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.02 0.02 -0.02 -0.08 0.00 0.00 0.00 2 6 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 0.01 0.00 0.00 0.00 0.02 0.02 0.01 4 6 0.03 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 -0.02 5 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 6 6 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 7 1 -0.05 0.07 0.02 -0.01 -0.01 0.00 -0.38 -0.39 -0.14 8 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.21 -0.06 -0.01 9 1 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.19 0.65 0.23 10 1 0.04 -0.03 -0.01 0.00 0.00 0.00 -0.23 -0.23 -0.10 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.46 0.31 0.58 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.20 0.00 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.19 -0.27 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.23 -0.07 -0.21 0.26 0.94 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3206.3512 3216.8470 3236.8634 Red. masses -- 1.0927 1.0965 1.0980 Frc consts -- 6.6187 6.6855 6.7778 IR Inten -- 10.9001 17.7125 14.0902 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.02 0.01 -0.06 -0.05 -0.02 0.00 0.00 0.00 4 6 0.01 -0.04 -0.01 0.01 -0.03 -0.01 0.00 0.01 0.01 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 0.03 0.00 6 6 -0.05 -0.05 -0.02 0.00 0.00 0.00 -0.01 -0.02 -0.01 7 1 0.54 0.55 0.20 0.03 0.03 0.01 0.13 0.14 0.05 8 1 -0.09 0.02 0.00 0.10 -0.03 0.00 0.92 -0.28 -0.04 9 1 -0.14 0.47 0.17 -0.12 0.39 0.13 0.04 -0.14 -0.05 10 1 -0.18 -0.19 -0.08 0.61 0.60 0.26 -0.03 -0.03 -0.01 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 35 and mass 78.91834 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 201.95036 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.134512068.723343175.34140 X 0.99806 -0.06170 0.00888 Y 0.06154 0.99795 0.01732 Z -0.00993 -0.01674 0.99981 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.04187 0.02728 Rotational constants (GHZ): 1.29545 0.87239 0.56836 Zero-point vibrational energy 274356.7 (Joules/Mol) 65.57283 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.84 98.23 215.89 235.36 386.00 (Kelvin) 424.89 503.88 605.49 671.35 694.50 873.21 1004.68 1022.66 1060.75 1216.83 1259.09 1324.37 1351.96 1484.88 1489.84 1509.27 1543.49 1590.53 1665.46 1719.89 1733.17 1874.62 2007.81 2031.55 2088.88 2138.40 2250.03 2402.58 2548.83 4379.79 4609.32 4613.22 4628.32 4657.12 Zero-point correction= 0.104497 (Hartree/Particle) Thermal correction to Energy= 0.113184 Thermal correction to Enthalpy= 0.114128 Thermal correction to Gibbs Free Energy= 0.068767 Sum of electronic and zero-point Energies= -3010.523339 Sum of electronic and thermal Energies= -3010.514652 Sum of electronic and thermal Enthalpies= -3010.513708 Sum of electronic and thermal Free Energies= -3010.559069 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.024 31.060 95.470 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.813 Rotational 0.889 2.981 30.593 Vibrational 69.246 25.098 23.063 Vibration 1 0.596 1.976 4.636 Vibration 2 0.598 1.969 4.203 Vibration 3 0.618 1.903 2.672 Vibration 4 0.623 1.887 2.508 Vibration 5 0.673 1.731 1.607 Vibration 6 0.690 1.682 1.443 Vibration 7 0.727 1.575 1.165 Vibration 8 0.783 1.425 0.889 Vibration 9 0.824 1.324 0.747 Vibration 10 0.839 1.288 0.703 Vibration 11 0.966 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.234061D-31 -31.630671 -72.832312 Total V=0 0.271951D+17 16.434491 37.841814 Vib (Bot) 0.191610D-45 -45.717583 -105.268624 Vib (Bot) 1 0.377080D+01 0.576433 1.327287 Vib (Bot) 2 0.302164D+01 0.480243 1.105801 Vib (Bot) 3 0.135128D+01 0.130747 0.301056 Vib (Bot) 4 0.123449D+01 0.091488 0.210659 Vib (Bot) 5 0.720982D+00 -0.142076 -0.327142 Vib (Bot) 6 0.645675D+00 -0.189986 -0.437459 Vib (Bot) 7 0.526743D+00 -0.278401 -0.641042 Vib (Bot) 8 0.416975D+00 -0.379890 -0.874730 Vib (Bot) 9 0.362516D+00 -0.440673 -1.014688 Vib (Bot) 10 0.345677D+00 -0.461330 -1.062251 Vib (Bot) 11 0.244282D+00 -0.612109 -1.409434 Vib (V=0) 0.222628D+03 2.347579 5.405501 Vib (V=0) 1 0.430380D+01 0.633852 1.459499 Vib (V=0) 2 0.356273D+01 0.551783 1.270528 Vib (V=0) 3 0.194082D+01 0.287986 0.663112 Vib (V=0) 4 0.183190D+01 0.262903 0.605356 Vib (V=0) 5 0.137739D+01 0.139057 0.320191 Vib (V=0) 6 0.131664D+01 0.119466 0.275081 Vib (V=0) 7 0.122626D+01 0.088584 0.203972 Vib (V=0) 8 0.115105D+01 0.061095 0.140676 Vib (V=0) 9 0.111759D+01 0.048283 0.111175 Vib (V=0) 10 0.110786D+01 0.044484 0.102429 Vib (V=0) 11 0.105648D+01 0.023863 0.054946 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.112803D+09 8.052322 18.541157 Rotational 0.108290D+07 6.034589 13.895156 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015843 -0.000000731 0.000017257 2 6 -0.000005996 -0.000007892 0.000012291 3 6 -0.000017112 -0.000004217 -0.000001121 4 6 -0.000001476 0.000014210 -0.000025963 5 6 0.000017821 0.000001456 0.000035386 6 6 -0.000021416 0.000009112 -0.000011524 7 1 0.000015030 0.000013068 -0.000000751 8 1 0.000007999 0.000012233 0.000006195 9 1 -0.000000700 0.000006102 0.000008131 10 1 -0.000006782 -0.000010818 0.000003080 11 35 -0.000000773 -0.000015424 -0.000010961 12 7 -0.000009035 0.000012622 -0.000003856 13 8 -0.000002595 -0.000029464 -0.000011412 14 8 -0.000000005 0.000013371 -0.000001129 15 1 0.000009198 -0.000013628 -0.000015624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035386 RMS 0.000012888 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028118 RMS 0.000006646 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 --- 0.00258 0.00306 0.01131 0.01236 0.01989 Eigenvalues --- 0.02219 0.02321 0.02976 0.03299 0.03548 Eigenvalues --- 0.04645 0.05471 0.08456 0.11050 0.11443 Eigenvalues --- 0.12181 0.12622 0.14447 0.16425 0.17294 Eigenvalues --- 0.17807 0.18524 0.19764 0.25101 0.26660 Eigenvalues --- 0.30999 0.31678 0.33494 0.36110 0.36234 Eigenvalues --- 0.36343 0.36754 0.37003 0.38797 0.42650 Eigenvalues --- 0.47819 0.56434 0.70005 0.90546 Angle between quadratic step and forces= 75.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015308 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80467 0.00001 0.00000 0.00001 0.00001 2.80468 R2 2.79748 -0.00001 0.00000 -0.00003 -0.00003 2.79746 R3 2.95721 0.00001 0.00000 0.00002 0.00002 2.95722 R4 2.07729 0.00001 0.00000 0.00003 0.00003 2.07732 R5 2.59291 -0.00001 0.00000 -0.00003 -0.00003 2.59288 R6 3.45600 -0.00001 0.00000 -0.00003 -0.00003 3.45597 R7 2.63323 0.00000 0.00000 0.00003 0.00003 2.63326 R8 2.04229 0.00000 0.00000 0.00001 0.00001 2.04230 R9 2.67861 -0.00002 0.00000 -0.00007 -0.00007 2.67854 R10 2.04891 0.00000 0.00000 0.00001 0.00001 2.04892 R11 2.54878 0.00002 0.00000 0.00005 0.00005 2.54882 R12 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R13 2.04785 0.00000 0.00000 0.00001 0.00001 2.04786 R14 2.25726 -0.00003 0.00000 -0.00002 -0.00002 2.25725 R15 2.25788 0.00000 0.00000 -0.00001 -0.00001 2.25788 A1 2.03731 0.00000 0.00000 0.00004 0.00004 2.03735 A2 1.98099 0.00000 0.00000 -0.00001 -0.00001 1.98098 A3 1.88965 0.00000 0.00000 0.00004 0.00004 1.88969 A4 1.85851 0.00000 0.00000 -0.00002 -0.00002 1.85849 A5 1.88810 -0.00001 0.00000 -0.00013 -0.00013 1.88797 A6 1.79180 0.00000 0.00000 0.00007 0.00007 1.79187 A7 2.09861 0.00000 0.00000 -0.00004 -0.00004 2.09857 A8 2.06650 0.00000 0.00000 0.00001 0.00001 2.06650 A9 2.11704 0.00000 0.00000 0.00003 0.00003 2.11707 A10 2.08031 0.00000 0.00000 -0.00001 -0.00001 2.08031 A11 2.10145 0.00000 0.00000 0.00004 0.00004 2.10149 A12 2.10138 0.00000 0.00000 -0.00003 -0.00003 2.10135 A13 2.15864 0.00001 0.00000 0.00004 0.00004 2.15868 A14 2.05880 0.00000 0.00000 -0.00004 -0.00004 2.05876 A15 2.06570 0.00000 0.00000 -0.00001 -0.00001 2.06570 A16 2.07767 0.00000 0.00000 -0.00002 -0.00002 2.07765 A17 2.09057 0.00000 0.00000 0.00002 0.00002 2.09059 A18 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A19 2.11207 -0.00001 0.00000 -0.00003 -0.00003 2.11204 A20 2.02830 0.00001 0.00000 0.00005 0.00005 2.02836 A21 2.14282 0.00000 0.00000 -0.00003 -0.00003 2.14279 A22 2.03962 -0.00002 0.00000 -0.00009 -0.00009 2.03952 A23 1.98524 0.00002 0.00000 0.00010 0.00010 1.98534 A24 2.25766 -0.00001 0.00000 -0.00001 -0.00001 2.25765 D1 -0.05525 0.00000 0.00000 -0.00009 -0.00009 -0.05534 D2 3.13486 0.00000 0.00000 -0.00017 -0.00017 3.13469 D3 -2.22701 0.00000 0.00000 -0.00010 -0.00010 -2.22711 D4 0.96310 0.00000 0.00000 -0.00017 -0.00017 0.96293 D5 2.07900 0.00000 0.00000 -0.00020 -0.00020 2.07880 D6 -1.01407 0.00000 0.00000 -0.00028 -0.00028 -1.01435 D7 0.06242 0.00000 0.00000 0.00008 0.00008 0.06250 D8 -3.07932 0.00000 0.00000 0.00009 0.00009 -3.07923 D9 2.29517 0.00000 0.00000 0.00009 0.00009 2.29526 D10 -0.84657 0.00000 0.00000 0.00010 0.00010 -0.84647 D11 -2.07264 0.00000 0.00000 0.00010 0.00010 -2.07254 D12 1.06881 0.00000 0.00000 0.00011 0.00011 1.06892 D13 0.28761 0.00000 0.00000 0.00046 0.00046 0.28807 D14 -2.88947 0.00000 0.00000 0.00038 0.00038 -2.88909 D15 -1.97790 0.00000 0.00000 0.00042 0.00042 -1.97748 D16 1.12820 0.00000 0.00000 0.00034 0.00034 1.12854 D17 2.32300 0.00000 0.00000 0.00054 0.00054 2.32354 D18 -0.85409 0.00000 0.00000 0.00046 0.00046 -0.85362 D19 0.03421 0.00000 0.00000 0.00013 0.00013 0.03434 D20 -3.11653 0.00000 0.00000 0.00005 0.00005 -3.11648 D21 3.12586 0.00000 0.00000 0.00021 0.00021 3.12606 D22 -0.02489 0.00000 0.00000 0.00013 0.00013 -0.02476 D23 -0.01765 0.00000 0.00000 -0.00017 -0.00017 -0.01782 D24 3.11374 0.00000 0.00000 -0.00012 -0.00012 3.11361 D25 3.13309 0.00000 0.00000 -0.00008 -0.00008 3.13301 D26 -0.01871 0.00000 0.00000 -0.00004 -0.00004 -0.01875 D27 0.02432 0.00000 0.00000 0.00015 0.00015 0.02448 D28 3.13561 0.00000 0.00000 0.00011 0.00011 3.13571 D29 -3.10703 0.00000 0.00000 0.00011 0.00011 -3.10691 D30 0.00426 0.00000 0.00000 0.00006 0.00006 0.00432 D31 -0.04734 0.00000 0.00000 -0.00011 -0.00011 -0.04745 D32 3.09441 0.00000 0.00000 -0.00012 -0.00012 3.09429 D33 3.12500 0.00000 0.00000 -0.00006 -0.00006 3.12494 D34 -0.01644 0.00000 0.00000 -0.00007 -0.00007 -0.01651 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000791 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-9.280386D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4842 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4804 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5649 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0993 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3721 -DE/DX = 0.0 ! ! R6 R(2,11) 1.8288 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3934 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0807 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4175 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0842 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3488 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0802 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0837 -DE/DX = 0.0 ! ! R14 R(12,13) 1.1945 -DE/DX = 0.0 ! ! R15 R(12,14) 1.1948 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.7291 -DE/DX = 0.0 ! ! A2 A(2,1,12) 113.5022 -DE/DX = 0.0 ! ! A3 A(2,1,15) 108.2688 -DE/DX = 0.0 ! ! A4 A(6,1,12) 106.4848 -DE/DX = 0.0 ! ! A5 A(6,1,15) 108.1799 -DE/DX = 0.0 ! ! A6 A(12,1,15) 102.6628 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.2412 -DE/DX = 0.0 ! ! A8 A(1,2,11) 118.4015 -DE/DX = 0.0 ! ! A9 A(3,2,11) 121.2973 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.1932 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.4044 -DE/DX = 0.0 ! ! A12 A(4,3,10) 120.4004 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.681 -DE/DX = 0.0 ! ! A14 A(3,4,9) 117.9604 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.3561 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.0416 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.7811 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.154 -DE/DX = 0.0 ! ! A19 A(1,6,5) 121.0124 -DE/DX = 0.0 ! ! A20 A(1,6,7) 116.2133 -DE/DX = 0.0 ! ! A21 A(5,6,7) 122.7743 -DE/DX = 0.0 ! ! A22 A(1,12,13) 116.8614 -DE/DX = 0.0 ! ! A23 A(1,12,14) 113.7461 -DE/DX = 0.0 ! ! A24 A(13,12,14) 129.3544 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -3.1658 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 179.6141 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -127.5984 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 55.1815 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 119.1179 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) -58.1022 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 3.5765 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -176.4318 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) 131.5035 -DE/DX = 0.0 ! ! D10 D(12,1,6,7) -48.5047 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) -118.7535 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) 61.2383 -DE/DX = 0.0 ! ! D13 D(2,1,12,13) 16.4789 -DE/DX = 0.0 ! ! D14 D(2,1,12,14) -165.5545 -DE/DX = 0.0 ! ! D15 D(6,1,12,13) -113.3255 -DE/DX = 0.0 ! ! D16 D(6,1,12,14) 64.6411 -DE/DX = 0.0 ! ! D17 D(15,1,12,13) 133.0979 -DE/DX = 0.0 ! ! D18 D(15,1,12,14) -48.9355 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 1.9602 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -178.564 -DE/DX = 0.0 ! ! D21 D(11,2,3,4) 179.0984 -DE/DX = 0.0 ! ! D22 D(11,2,3,10) -1.4259 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -1.0114 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) 178.4039 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 179.5128 -DE/DX = 0.0 ! ! D26 D(10,3,4,9) -1.0719 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 1.3937 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) 179.6571 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) -178.0195 -DE/DX = 0.0 ! ! D30 D(9,4,5,8) 0.2439 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -2.7122 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 177.2966 -DE/DX = 0.0 ! ! D33 D(8,5,6,1) 179.0491 -DE/DX = 0.0 ! ! D34 D(8,5,6,7) -0.9421 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-14\Freq\RM062X\CC-pVTZ\C6H5Br1N1O2(1+)\ZDANOVSKAIA\ 25-May-2016\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/ CC-pVTZ Freq\\5. o-Nitro bromobenzene [C6H5O2NBr(+1)]\\1,1\C,0.1156163 899,-0.0343629035,0.1363862274\C,0.1123577074,0.0307386442,1.619120385 5\C,1.2607988377,-0.2261711388,2.3246434535\C,2.436070863,-0.507533174 2,1.6309091943\C,2.51940969,-0.5666416993,0.217135025\C,1.4155035821,- 0.3126794706,-0.5150078016\H,1.4205481809,-0.299094169,-1.5985882127\H ,3.4656711174,-0.7849732267,-0.2558746157\H,3.3375684511,-0.6815190844 ,2.2076268378\H,1.2558873696,-0.2021972516,3.4051008618\Br,-1.46728142 89,0.382612969,2.4709189203\N,-0.4565436695,1.2524228452,-0.546023693\ O,-0.5417060949,2.2312000111,0.1333556731\O,-0.7116215921,1.1097342091 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File lengths (MBytes): RWF= 210 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 17:22:50 2016.