Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567403/Gau-7858.inp" -scrdir="/scratch/webmo-5066/567403/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7859. 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,o,p-trinitro-bromobenzene (C6H2O6N3Br) ------------------------------------------- Symbolic Z-matrix: Charge = 0 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 1 B5 2 A4 3 D3 0 N 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 O 7 B8 6 A7 1 D6 0 H 5 B9 4 A8 3 D7 0 N 4 B10 3 A9 2 D8 0 O 11 B11 4 A10 3 D9 0 O 11 B12 12 A11 4 D10 0 Br 3 B13 2 A12 1 D11 0 N 2 B14 1 A13 6 D12 0 O 15 B15 2 A14 1 D13 0 O 15 B16 2 A15 1 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.38335 B2 1.39693 B3 1.39694 B4 1.38334 B5 1.3831 B6 1.47751 B7 1.22184 B8 1.22184 B9 1.08066 B10 1.48149 B11 1.21801 B12 1.22074 B13 1.88678 B14 1.48149 B15 1.22075 B16 1.218 B17 1.08066 A1 122.49097 A2 116.60866 A3 122.49023 A4 118.35735 A5 119.1593 A6 117.1262 A7 117.12583 A8 120.91149 A9 121.56976 A10 117.15021 A11 126.54191 A12 121.59732 A13 115.94011 A14 116.2739 A15 117.15088 A16 120.91197 D1 0.22382 D2 -0.22863 D3 -0.88271 D4 -179.29212 D5 -179.55393 D6 0.48532 D7 -178.76874 D8 179.69609 D9 -54.33007 D10 177.86147 D11 -174.80131 D12 179.05154 D13 52.50976 D14 -125.57503 D15 178.77887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3833 estimate D2E/DX2 ! ! R2 R(1,6) 1.3831 estimate D2E/DX2 ! ! R3 R(1,18) 1.0807 estimate D2E/DX2 ! ! R4 R(2,3) 1.3969 estimate D2E/DX2 ! ! R5 R(2,15) 1.4815 estimate D2E/DX2 ! ! R6 R(3,4) 1.3969 estimate D2E/DX2 ! ! R7 R(3,14) 1.8868 estimate D2E/DX2 ! ! R8 R(4,5) 1.3833 estimate D2E/DX2 ! ! R9 R(4,11) 1.4815 estimate D2E/DX2 ! ! R10 R(5,6) 1.3831 estimate D2E/DX2 ! ! R11 R(5,10) 1.0807 estimate D2E/DX2 ! ! R12 R(6,7) 1.4775 estimate D2E/DX2 ! ! R13 R(7,8) 1.2218 estimate D2E/DX2 ! ! R14 R(7,9) 1.2218 estimate D2E/DX2 ! ! R15 R(11,12) 1.218 estimate D2E/DX2 ! ! R16 R(11,13) 1.2207 estimate D2E/DX2 ! ! R17 R(15,16) 1.2208 estimate D2E/DX2 ! ! R18 R(15,17) 1.218 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.3573 estimate D2E/DX2 ! ! A2 A(2,1,18) 120.912 estimate D2E/DX2 ! ! A3 A(6,1,18) 120.7298 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.491 estimate D2E/DX2 ! ! A5 A(1,2,15) 115.9401 estimate D2E/DX2 ! ! A6 A(3,2,15) 121.5689 estimate D2E/DX2 ! ! A7 A(2,3,4) 116.6087 estimate D2E/DX2 ! ! A8 A(2,3,14) 121.5973 estimate D2E/DX2 ! ! A9 A(4,3,14) 121.6008 estimate D2E/DX2 ! ! A10 A(3,4,5) 122.4902 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.5698 estimate D2E/DX2 ! ! A12 A(5,4,11) 115.94 estimate D2E/DX2 ! ! A13 A(4,5,6) 118.358 estimate D2E/DX2 ! ! A14 A(4,5,10) 120.9115 estimate D2E/DX2 ! ! A15 A(6,5,10) 120.7297 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.6758 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.1593 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.1593 estimate D2E/DX2 ! ! A19 A(6,7,8) 117.1262 estimate D2E/DX2 ! ! A20 A(6,7,9) 117.1258 estimate D2E/DX2 ! ! A21 A(8,7,9) 125.748 estimate D2E/DX2 ! ! A22 A(4,11,12) 117.1502 estimate D2E/DX2 ! ! A23 A(4,11,13) 116.2761 estimate D2E/DX2 ! ! A24 A(12,11,13) 126.5419 estimate D2E/DX2 ! ! A25 A(2,15,16) 116.2739 estimate D2E/DX2 ! ! A26 A(2,15,17) 117.1509 estimate D2E/DX2 ! ! A27 A(16,15,17) 126.5434 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.8827 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 179.0515 estimate D2E/DX2 ! ! D3 D(18,1,2,3) 178.7789 estimate D2E/DX2 ! ! D4 D(18,1,2,15) -1.2869 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.5749 estimate D2E/DX2 ! ! D6 D(2,1,6,7) -179.2921 estimate D2E/DX2 ! ! D7 D(18,1,6,5) -178.0873 estimate D2E/DX2 ! ! D8 D(18,1,6,7) 1.0457 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.2238 estimate D2E/DX2 ! ! D10 D(1,2,3,14) -174.8013 estimate D2E/DX2 ! ! D11 D(15,2,3,4) -179.7068 estimate D2E/DX2 ! ! D12 D(15,2,3,14) 5.2681 estimate D2E/DX2 ! ! D13 D(1,2,15,16) 52.5098 estimate D2E/DX2 ! ! D14 D(1,2,15,17) -125.575 estimate D2E/DX2 ! ! D15 D(3,2,15,16) -127.5553 estimate D2E/DX2 ! ! D16 D(3,2,15,17) 54.3599 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -0.2286 estimate D2E/DX2 ! ! D18 D(2,3,4,11) 179.6961 estimate D2E/DX2 ! ! D19 D(14,3,4,5) 174.7963 estimate D2E/DX2 ! ! D20 D(14,3,4,11) -5.279 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.8921 estimate D2E/DX2 ! ! D22 D(3,4,5,10) -178.7687 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -179.0366 estimate D2E/DX2 ! ! D24 D(11,4,5,10) 1.3026 estimate D2E/DX2 ! ! D25 D(3,4,11,12) -54.3301 estimate D2E/DX2 ! ! D26 D(3,4,11,13) 127.586 estimate D2E/DX2 ! ! D27 D(5,4,11,12) 125.5993 estimate D2E/DX2 ! ! D28 D(5,4,11,13) -52.4846 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -1.5794 estimate D2E/DX2 ! ! D30 D(4,5,6,7) 179.2876 estimate D2E/DX2 ! ! D31 D(10,5,6,1) 178.082 estimate D2E/DX2 ! ! D32 D(10,5,6,7) -1.051 estimate D2E/DX2 ! ! D33 D(1,6,7,8) -179.5539 estimate D2E/DX2 ! ! D34 D(1,6,7,9) 0.4853 estimate D2E/DX2 ! ! D35 D(5,6,7,8) -0.3989 estimate D2E/DX2 ! ! D36 D(5,6,7,9) 179.6404 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 91 maximum allowed number of steps= 108. 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 1.383346 3 6 0 1.178278 0.000000 2.133731 4 6 0 2.376934 0.004879 1.416344 5 6 0 2.415324 0.004860 0.033536 6 6 0 1.216983 0.018750 -0.656928 7 7 0 1.237461 0.035008 -2.134204 8 8 0 2.332517 0.042879 -2.676124 9 8 0 0.157837 0.040143 -2.706296 10 1 0 3.357399 -0.011224 -0.495673 11 7 0 3.690655 0.012075 2.101115 12 8 0 3.887163 0.894530 2.917333 13 8 0 4.482658 -0.851954 1.759940 14 35 0 1.152402 -0.145616 4.014702 15 7 0 -1.332234 0.001529 2.031398 16 8 0 -2.110597 -0.866124 1.668675 17 8 0 -1.555236 0.883290 2.841521 18 1 0 -0.926950 -0.019759 -0.555157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383346 0.000000 3 C 2.437447 1.396931 0.000000 4 C 2.766924 2.377168 1.396941 0.000000 5 C 2.415562 2.766912 2.437442 1.383341 0.000000 6 C 1.383095 2.375735 2.790990 2.375739 1.383096 7 N 2.467258 3.729034 4.268489 3.729035 2.467259 8 O 3.550228 4.682069 4.946596 4.092886 2.711192 9 O 2.711192 4.092884 4.946592 4.682072 3.550235 10 H 3.393810 3.847463 3.415035 2.148810 1.080660 11 N 4.246853 3.759823 2.512618 1.481494 2.429281 12 O 4.941766 4.273562 2.958424 2.307647 3.357694 13 O 4.890546 4.578414 3.432852 2.299194 2.826388 14 Br 4.179362 2.876329 1.886777 2.876385 4.179390 15 N 2.429285 1.481493 2.512598 3.759818 4.246841 16 O 2.826529 2.299174 3.432659 4.578237 4.890425 17 O 3.357559 2.307648 2.958592 4.273722 4.941839 18 H 1.080660 2.148819 3.415039 3.847477 3.393812 6 7 8 9 10 6 C 0.000000 7 N 1.477508 0.000000 8 O 2.306979 1.221838 0.000000 9 O 2.306980 1.221844 2.174891 0.000000 10 H 2.146691 2.679750 2.409912 3.889304 0.000000 11 N 3.704848 4.894549 4.966639 5.965969 2.618188 12 O 4.546668 5.768685 5.867623 6.801694 3.570665 13 O 4.154998 5.146102 5.010239 6.280699 2.657221 14 Br 4.674967 6.152147 6.796717 6.796726 5.022306 15 N 3.704848 4.894558 5.965976 4.966643 5.327186 16 O 4.155023 5.146205 6.280512 5.010737 5.942578 17 O 4.546622 5.768586 6.801862 5.867180 6.005915 18 H 2.146692 2.679751 3.889287 2.409927 4.284771 11 12 13 14 15 11 N 0.000000 12 O 1.218012 0.000000 13 O 1.220744 2.178159 0.000000 14 Br 3.182673 3.124906 4.083316 0.000000 15 N 5.023384 5.368839 5.883460 3.182541 0.000000 16 O 5.883261 6.374336 6.593902 4.082908 1.220753 17 O 5.369040 5.442938 6.374720 3.125109 1.218004 18 H 5.327201 6.005813 5.942734 5.022266 2.618201 16 17 18 16 O 0.000000 17 O 2.178175 0.000000 18 H 2.657590 3.570388 0.000000 Stoichiometry C6H2BrN3O6 Framework group C1[X(C6H2BrN3O6)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460460 -1.207828 0.026803 2 6 0 -0.077248 -1.188571 0.026904 3 6 0 0.656662 0.000036 0.024533 4 6 0 -0.077341 1.188597 0.026892 5 6 0 -1.460550 1.207734 0.026693 6 6 0 -2.134267 -0.000072 0.043000 7 7 0 -3.611687 -0.000127 0.059108 8 8 0 -4.168799 1.087293 0.064684 9 8 0 -4.168695 -1.087597 0.066424 10 1 0 -2.002820 2.142315 0.008631 11 7 0 0.589075 2.511735 0.031433 12 8 0 1.402389 2.721401 0.913541 13 8 0 0.236995 3.297133 -0.834249 14 35 0 2.537826 0.000047 -0.120892 15 7 0 0.589286 -2.511649 0.031223 16 8 0 0.237522 -3.296769 -0.834852 17 8 0 1.402346 -2.721537 0.913501 18 1 0 -2.002658 -2.142455 0.008912 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5447485 0.3395152 0.2182626 Standard basis: CC-pVTZ (5D, 7F) There are 604 symmetry adapted cartesian basis functions of A symmetry. There are 521 symmetry adapted basis functions of A symmetry. 521 basis functions, 1011 primitive gaussians, 604 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1478.9394307131 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 521 RedAO= T EigKep= 3.01D-05 NBF= 521 NBsUse= 521 1.00D-06 EigRej= -1.00D+00 NBFU= 521 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) = -3419.35047424 A.U. after 17 cycles NFock= 17 Conv=0.64D-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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -485.43414 -63.42162 -57.24240 -57.23970 -57.23945 Alpha occ. eigenvalues -- -19.70731 -19.70730 -19.70621 -19.70620 -19.70413 Alpha occ. eigenvalues -- -19.70410 -15.04533 -15.04533 -15.04468 -10.69679 Alpha occ. eigenvalues -- -10.68008 -10.68005 -10.67132 -10.64196 -10.64193 Alpha occ. eigenvalues -- -9.08579 -6.90978 -6.89960 -6.89879 -2.94367 Alpha occ. eigenvalues -- -2.94012 -2.93936 -2.92997 -2.92996 -1.40840 Alpha occ. eigenvalues -- -1.40823 -1.40537 -1.22532 -1.22525 -1.22217 Alpha occ. eigenvalues -- -1.08661 -1.00067 -0.99090 -0.93307 -0.87025 Alpha occ. eigenvalues -- -0.85723 -0.83619 -0.73644 -0.73040 -0.70421 Alpha occ. eigenvalues -- -0.69055 -0.67458 -0.66734 -0.66455 -0.65164 Alpha occ. eigenvalues -- -0.64824 -0.63887 -0.63809 -0.61783 -0.60096 Alpha occ. eigenvalues -- -0.54629 -0.53769 -0.51525 -0.45402 -0.44878 Alpha occ. eigenvalues -- -0.44196 -0.43558 -0.43092 -0.42428 -0.42217 Alpha occ. eigenvalues -- -0.42205 -0.42098 -0.41947 -0.39187 -0.38735 Alpha occ. eigenvalues -- -0.36873 Alpha virt. eigenvalues -- -0.10880 -0.08977 -0.06947 -0.03047 -0.02437 Alpha virt. eigenvalues -- -0.00763 0.06332 0.09037 0.10128 0.11820 Alpha virt. eigenvalues -- 0.14902 0.15496 0.18120 0.18819 0.19579 Alpha virt. eigenvalues -- 0.20467 0.21126 0.24279 0.26052 0.26943 Alpha virt. eigenvalues -- 0.27238 0.27670 0.28045 0.28504 0.28907 Alpha virt. eigenvalues -- 0.30632 0.31208 0.31705 0.32165 0.32204 Alpha virt. eigenvalues -- 0.34095 0.34486 0.35862 0.36521 0.37530 Alpha virt. eigenvalues -- 0.37956 0.39087 0.40430 0.41321 0.42095 Alpha virt. eigenvalues -- 0.43315 0.44105 0.44866 0.47708 0.48765 Alpha virt. eigenvalues -- 0.50116 0.50855 0.51205 0.51878 0.53976 Alpha virt. eigenvalues -- 0.54318 0.54657 0.55978 0.56068 0.56724 Alpha virt. eigenvalues -- 0.57307 0.59584 0.60509 0.61209 0.61268 Alpha virt. eigenvalues -- 0.61472 0.62662 0.63758 0.66060 0.66444 Alpha virt. eigenvalues -- 0.66867 0.67817 0.68516 0.69263 0.69405 Alpha virt. eigenvalues -- 0.70484 0.72666 0.74023 0.74317 0.74674 Alpha virt. eigenvalues -- 0.75673 0.75851 0.76740 0.78343 0.78679 Alpha virt. eigenvalues -- 0.79949 0.80647 0.80699 0.81608 0.81941 Alpha virt. eigenvalues -- 0.82472 0.83269 0.85136 0.87134 0.87457 Alpha virt. eigenvalues -- 0.90021 0.90857 0.94049 0.95479 0.95972 Alpha virt. eigenvalues -- 0.97448 0.97650 1.00848 1.02660 1.03360 Alpha virt. eigenvalues -- 1.04448 1.07110 1.09240 1.10140 1.11367 Alpha virt. eigenvalues -- 1.13434 1.14691 1.18315 1.18548 1.22358 Alpha virt. eigenvalues -- 1.22970 1.25322 1.26883 1.27722 1.30100 Alpha virt. eigenvalues -- 1.31046 1.35039 1.35335 1.38041 1.38943 Alpha virt. eigenvalues -- 1.40353 1.40558 1.41920 1.43277 1.46619 Alpha virt. eigenvalues -- 1.46713 1.47483 1.48351 1.48429 1.50261 Alpha virt. eigenvalues -- 1.51614 1.51836 1.52168 1.53267 1.55455 Alpha virt. eigenvalues -- 1.56479 1.57615 1.58103 1.60043 1.60374 Alpha virt. eigenvalues -- 1.61739 1.63139 1.63153 1.63602 1.65975 Alpha virt. eigenvalues -- 1.66823 1.68460 1.69133 1.69527 1.70859 Alpha virt. eigenvalues -- 1.71745 1.73260 1.74609 1.74810 1.76254 Alpha virt. eigenvalues -- 1.78630 1.81913 1.82026 1.83915 1.87124 Alpha virt. eigenvalues -- 1.87527 1.88156 1.89676 1.90409 1.93675 Alpha virt. eigenvalues -- 1.96127 1.97145 1.97478 1.97852 2.03087 Alpha virt. eigenvalues -- 2.03627 2.04903 2.05633 2.11491 2.12270 Alpha virt. eigenvalues -- 2.13733 2.15081 2.15828 2.19120 2.19948 Alpha virt. eigenvalues -- 2.20159 2.22274 2.22312 2.23474 2.24087 Alpha virt. eigenvalues -- 2.25656 2.25915 2.27622 2.27798 2.30372 Alpha virt. eigenvalues -- 2.30454 2.33357 2.35077 2.35198 2.39266 Alpha virt. eigenvalues -- 2.40093 2.42355 2.44080 2.45435 2.46820 Alpha virt. eigenvalues -- 2.47906 2.48160 2.50047 2.51390 2.53958 Alpha virt. eigenvalues -- 2.58975 2.59752 2.62327 2.62363 2.67340 Alpha virt. eigenvalues -- 2.69232 2.72026 2.74371 2.76182 2.77556 Alpha virt. eigenvalues -- 2.78098 2.79033 2.81080 2.82783 2.84516 Alpha virt. eigenvalues -- 2.85680 2.87719 2.89009 2.91993 2.92784 Alpha virt. eigenvalues -- 2.93286 2.96372 2.96855 2.97713 2.99190 Alpha virt. eigenvalues -- 2.99601 3.01776 3.01935 3.05490 3.06156 Alpha virt. eigenvalues -- 3.08828 3.10006 3.10345 3.11733 3.12494 Alpha virt. eigenvalues -- 3.12790 3.13912 3.16378 3.17599 3.21988 Alpha virt. eigenvalues -- 3.23438 3.26766 3.27855 3.28240 3.30616 Alpha virt. eigenvalues -- 3.32436 3.33732 3.35733 3.37029 3.37934 Alpha virt. eigenvalues -- 3.40733 3.41124 3.41567 3.44166 3.46493 Alpha virt. eigenvalues -- 3.46700 3.53271 3.56827 3.58500 3.58779 Alpha virt. eigenvalues -- 3.63177 3.66125 3.67564 3.68285 3.68739 Alpha virt. eigenvalues -- 3.70640 3.71663 3.71995 3.74202 3.76051 Alpha virt. eigenvalues -- 3.76974 3.79578 3.80735 3.82330 3.83129 Alpha virt. eigenvalues -- 3.86076 3.89816 3.90684 3.91528 3.93610 Alpha virt. eigenvalues -- 3.93655 3.94762 3.96432 3.96778 3.98155 Alpha virt. eigenvalues -- 4.01128 4.03552 4.03863 4.05152 4.07316 Alpha virt. eigenvalues -- 4.07516 4.10118 4.10533 4.11291 4.11570 Alpha virt. eigenvalues -- 4.12990 4.13526 4.15612 4.16758 4.17069 Alpha virt. eigenvalues -- 4.18566 4.19347 4.21826 4.22693 4.23286 Alpha virt. eigenvalues -- 4.26388 4.30134 4.32877 4.34032 4.35427 Alpha virt. eigenvalues -- 4.40483 4.42205 4.42990 4.45896 4.47410 Alpha virt. eigenvalues -- 4.47424 4.49800 4.52098 4.52447 4.54818 Alpha virt. eigenvalues -- 4.56208 4.59116 4.59367 4.61703 4.65472 Alpha virt. eigenvalues -- 4.67530 4.68398 4.70011 4.70994 4.72298 Alpha virt. eigenvalues -- 4.73435 4.74246 4.74735 4.76633 4.80827 Alpha virt. eigenvalues -- 4.82486 4.88867 4.89269 4.91141 4.95393 Alpha virt. eigenvalues -- 4.96262 4.97827 5.01376 5.04902 5.05911 Alpha virt. eigenvalues -- 5.11438 5.11556 5.12520 5.12579 5.12776 Alpha virt. eigenvalues -- 5.13046 5.13235 5.14193 5.14748 5.15158 Alpha virt. eigenvalues -- 5.17281 5.17450 5.21559 5.22812 5.26729 Alpha virt. eigenvalues -- 5.27698 5.28186 5.29937 5.30135 5.32461 Alpha virt. eigenvalues -- 5.33345 5.35919 5.41772 5.46944 5.54318 Alpha virt. eigenvalues -- 5.55414 5.56893 5.58001 5.58773 5.58774 Alpha virt. eigenvalues -- 5.61783 5.68255 5.73563 5.77462 5.88677 Alpha virt. eigenvalues -- 5.90228 5.97313 5.98028 6.07223 6.20392 Alpha virt. eigenvalues -- 6.22141 6.22195 6.25549 6.27057 6.27099 Alpha virt. eigenvalues -- 6.28777 6.29165 6.30446 6.31906 6.32747 Alpha virt. eigenvalues -- 6.32864 6.33295 6.34382 6.34950 6.40021 Alpha virt. eigenvalues -- 6.41959 6.45936 6.46710 6.48217 6.55575 Alpha virt. eigenvalues -- 6.56859 6.58567 6.61291 6.62197 6.76111 Alpha virt. eigenvalues -- 6.77005 6.80474 6.80771 6.80941 6.82073 Alpha virt. eigenvalues -- 6.82796 6.84366 6.84692 6.97643 6.99373 Alpha virt. eigenvalues -- 7.01745 7.06513 7.06941 7.12788 7.13872 Alpha virt. eigenvalues -- 7.14749 7.15139 7.38036 7.38235 7.49316 Alpha virt. eigenvalues -- 7.57373 9.30515 9.42106 9.46045 11.74472 Alpha virt. eigenvalues -- 11.86810 12.21959 12.41909 12.64895 12.66608 Alpha virt. eigenvalues -- 13.53082 13.66289 13.73397 13.75631 15.21142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.111129 0.362507 -0.068751 -0.030536 -0.069901 0.418010 2 C 0.362507 5.555382 0.325252 -0.149906 -0.030540 -0.131914 3 C -0.068751 0.325252 5.199779 0.325281 -0.068747 -0.052514 4 C -0.030536 -0.149906 0.325281 5.555442 0.362489 -0.131945 5 C -0.069901 -0.030540 -0.068747 0.362489 5.111148 0.418046 6 C 0.418010 -0.131914 -0.052514 -0.131945 0.418046 5.426955 7 N -0.049213 0.004171 -0.000033 0.004172 -0.049245 0.295380 8 O 0.005481 0.000134 0.000098 0.005523 0.039721 -0.132836 9 O 0.039716 0.005523 0.000098 0.000134 0.005483 -0.132833 10 H 0.006268 -0.001707 0.007084 -0.042383 0.400719 -0.023464 11 N -0.000115 0.004490 -0.040081 0.210878 -0.030738 0.007151 12 O 0.000198 0.002297 0.004325 -0.048654 -0.000325 -0.000854 13 O 0.000255 0.000188 0.008626 -0.082326 0.015190 0.002367 14 Br 0.005346 -0.085655 0.389990 -0.085646 0.005344 -0.000941 15 N -0.030765 0.210939 -0.040100 0.004488 -0.000116 0.007149 16 O 0.015185 -0.082320 0.008630 0.000189 0.000255 0.002365 17 O -0.000323 -0.048643 0.004322 0.002297 0.000198 -0.000855 18 H 0.400726 -0.042373 0.007086 -0.001707 0.006267 -0.023478 7 8 9 10 11 12 1 C -0.049213 0.005481 0.039716 0.006268 -0.000115 0.000198 2 C 0.004171 0.000134 0.005523 -0.001707 0.004490 0.002297 3 C -0.000033 0.000098 0.000098 0.007084 -0.040081 0.004325 4 C 0.004172 0.005523 0.000134 -0.042383 0.210878 -0.048654 5 C -0.049245 0.039721 0.005483 0.400719 -0.030738 -0.000325 6 C 0.295380 -0.132836 -0.132833 -0.023464 0.007151 -0.000854 7 N 5.489175 0.483450 0.483442 -0.008491 -0.000043 0.000002 8 O 0.483450 7.950031 -0.105094 0.016113 -0.000002 0.000000 9 O 0.483442 -0.105094 7.950046 0.000586 0.000001 0.000000 10 H -0.008491 0.016113 0.000586 0.443810 -0.003829 0.000309 11 N -0.000043 -0.000002 0.000001 -0.003829 5.651009 0.434296 12 O 0.000002 0.000000 0.000000 0.000309 0.434296 7.958168 13 O -0.000009 0.000001 0.000000 0.007663 0.445984 -0.105928 14 Br 0.000010 0.000000 0.000000 -0.000067 0.001976 -0.010430 15 N -0.000043 0.000001 -0.000002 0.000007 -0.000044 0.000002 16 O -0.000009 0.000000 0.000001 -0.000001 0.000001 0.000000 17 O 0.000002 0.000000 0.000000 -0.000001 0.000002 -0.000001 18 H -0.008490 0.000586 0.016111 -0.000097 0.000007 -0.000001 13 14 15 16 17 18 1 C 0.000255 0.005346 -0.030765 0.015185 -0.000323 0.400726 2 C 0.000188 -0.085655 0.210939 -0.082320 -0.048643 -0.042373 3 C 0.008626 0.389990 -0.040100 0.008630 0.004322 0.007086 4 C -0.082326 -0.085646 0.004488 0.000189 0.002297 -0.001707 5 C 0.015190 0.005344 -0.000116 0.000255 0.000198 0.006267 6 C 0.002367 -0.000941 0.007149 0.002365 -0.000855 -0.023478 7 N -0.000009 0.000010 -0.000043 -0.000009 0.000002 -0.008490 8 O 0.000001 0.000000 0.000001 0.000000 0.000000 0.000586 9 O 0.000000 0.000000 -0.000002 0.000001 0.000000 0.016111 10 H 0.007663 -0.000067 0.000007 -0.000001 -0.000001 -0.000097 11 N 0.445984 0.001976 -0.000044 0.000001 0.000002 0.000007 12 O -0.105928 -0.010430 0.000002 0.000000 -0.000001 -0.000001 13 O 7.952353 0.000313 0.000001 0.000000 0.000000 -0.000001 14 Br 0.000313 34.711999 0.001980 0.000313 -0.010425 -0.000067 15 N 0.000001 0.001980 5.651047 0.445974 0.434285 -0.003827 16 O 0.000000 0.000313 0.445974 7.952360 -0.105928 0.007652 17 O 0.000000 -0.010425 0.434285 -0.105928 7.958140 0.000309 18 H -0.000001 -0.000067 -0.003827 0.007652 0.000309 0.443829 Mulliken charges: 1 1 C -0.115219 2 C 0.102177 3 C -0.010347 4 C 0.102209 5 C -0.115249 6 C 0.054212 7 N 0.355771 8 O -0.263205 9 O -0.263213 10 H 0.197481 11 N 0.319059 12 O -0.233404 13 O -0.244677 14 Br 0.075961 15 N 0.319024 16 O -0.244667 17 O -0.233380 18 H 0.197467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082248 2 C 0.102177 3 C -0.010347 4 C 0.102209 5 C 0.082232 6 C 0.054212 7 N 0.355771 8 O -0.263205 9 O -0.263213 11 N 0.319059 12 O -0.233404 13 O -0.244677 14 Br 0.075961 15 N 0.319024 16 O -0.244667 17 O -0.233380 Electronic spatial extent (au): = 4405.0366 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4192 Y= -0.0001 Z= 0.0297 Tot= 0.4203 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.0131 YY= -117.9951 ZZ= -102.6746 XY= 0.0008 XZ= -3.2807 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7855 YY= -6.7675 ZZ= 8.5530 XY= 0.0008 XZ= -3.2807 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 170.5115 YYY= -0.0104 ZZZ= -2.7655 XYY= -1.3121 XXY= 0.0044 XXZ= -8.7872 XZZ= 14.7112 YZZ= 0.0059 YYZ= 8.9087 XYZ= -0.0157 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3174.1626 YYYY= -2223.2636 ZZZZ= -197.4531 XXXY= -0.0151 XXXZ= -7.2306 YYYX= 0.0208 YYYZ= -0.0096 ZZZX= -7.0020 ZZZY= -0.0044 XXYY= -847.0213 XXZZ= -490.4704 YYZZ= -389.6488 XXYZ= 0.0524 YYXZ= -23.2354 ZZXY= 0.0012 N-N= 1.478939430713D+03 E-N=-1.108723955202D+04 KE= 3.411627615381D+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 0.001217582 -0.000168564 -0.000157791 2 6 0.002591658 0.000154841 -0.001131298 3 6 -0.000065043 -0.000131986 0.004720315 4 6 -0.002561111 0.000148812 -0.001198062 5 6 -0.001210429 -0.000178243 -0.000194578 6 6 -0.000061279 -0.000179364 0.004372411 7 7 0.000237924 0.000092685 -0.017518513 8 8 -0.019666335 -0.000126333 0.010727008 9 8 0.019366231 -0.000084018 0.011270974 10 1 0.000063327 -0.000097603 0.000302284 11 7 0.013622430 0.000070874 0.007365895 12 8 -0.004523462 -0.015429275 -0.013847141 13 8 -0.014214046 0.015179142 0.005101409 14 35 0.000122206 0.001004351 -0.008875315 15 7 -0.013821994 0.000001665 0.006973687 16 8 0.014002162 0.015253759 0.005495042 17 8 0.004970902 -0.015409124 -0.013705836 18 1 -0.000070724 -0.000101621 0.000299509 ------------------------------------------------------------------- Cartesian Forces: Max 0.019666335 RMS 0.008331843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022389688 RMS 0.006271637 Search for a local minimum. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00614 0.00614 0.00623 0.00623 0.00667 Eigenvalues --- 0.00667 0.01718 0.01769 0.01823 0.02141 Eigenvalues --- 0.02196 0.02261 0.02311 0.02311 0.02313 Eigenvalues --- 0.16000 0.16000 0.18912 0.23498 0.23500 Eigenvalues --- 0.24891 0.24997 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.34399 0.34399 0.34856 0.35915 Eigenvalues --- 0.35915 0.43047 0.43416 0.46783 0.47585 Eigenvalues --- 0.48496 0.48531 0.94571 0.94574 0.95051 Eigenvalues --- 0.95055 0.96269 0.96273 RFO step: Lambda=-4.43073665D-03 EMin= 6.13768270D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03328499 RMS(Int)= 0.00080597 Iteration 2 RMS(Cart)= 0.00084445 RMS(Int)= 0.00000954 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61415 -0.00453 0.00000 -0.00927 -0.00927 2.60488 R2 2.61367 -0.00430 0.00000 -0.00851 -0.00851 2.60516 R3 2.04215 -0.00009 0.00000 -0.00025 -0.00025 2.04190 R4 2.63982 -0.00654 0.00000 -0.01432 -0.01432 2.62550 R5 2.79962 -0.00517 0.00000 -0.01485 -0.01485 2.78477 R6 2.63984 -0.00654 0.00000 -0.01433 -0.01433 2.62551 R7 3.56549 -0.00893 0.00000 -0.04612 -0.04612 3.51937 R8 2.61414 -0.00453 0.00000 -0.00926 -0.00926 2.60487 R9 2.79962 -0.00517 0.00000 -0.01485 -0.01485 2.78477 R10 2.61367 -0.00430 0.00000 -0.00850 -0.00850 2.60517 R11 2.04215 -0.00009 0.00000 -0.00025 -0.00025 2.04190 R12 2.79209 -0.00448 0.00000 -0.01269 -0.01269 2.77939 R13 2.30894 -0.02238 0.00000 -0.02356 -0.02356 2.28538 R14 2.30895 -0.02239 0.00000 -0.02356 -0.02356 2.28539 R15 2.30171 -0.02119 0.00000 -0.02191 -0.02191 2.27980 R16 2.30687 -0.02139 0.00000 -0.02240 -0.02240 2.28447 R17 2.30689 -0.02140 0.00000 -0.02241 -0.02241 2.28448 R18 2.30169 -0.02118 0.00000 -0.02190 -0.02190 2.27979 A1 2.06573 -0.00234 0.00000 -0.00944 -0.00944 2.05628 A2 2.11031 0.00087 0.00000 0.00289 0.00288 2.11320 A3 2.10713 0.00147 0.00000 0.00654 0.00654 2.11367 A4 2.13787 0.00141 0.00000 0.00537 0.00537 2.14324 A5 2.02354 0.00105 0.00000 0.00422 0.00422 2.02776 A6 2.12178 -0.00246 0.00000 -0.00959 -0.00959 2.11218 A7 2.03521 -0.00024 0.00000 -0.00149 -0.00150 2.03370 A8 2.12227 0.00013 0.00000 0.00107 0.00106 2.12333 A9 2.12233 0.00013 0.00000 0.00106 0.00105 2.12338 A10 2.13786 0.00141 0.00000 0.00537 0.00538 2.14323 A11 2.12179 -0.00246 0.00000 -0.00959 -0.00959 2.11220 A12 2.02353 0.00105 0.00000 0.00422 0.00421 2.02775 A13 2.06574 -0.00234 0.00000 -0.00945 -0.00945 2.05629 A14 2.11030 0.00087 0.00000 0.00288 0.00288 2.11318 A15 2.10713 0.00147 0.00000 0.00655 0.00654 2.11367 A16 2.12364 0.00211 0.00000 0.00968 0.00968 2.13333 A17 2.07972 -0.00105 0.00000 -0.00484 -0.00484 2.07488 A18 2.07972 -0.00105 0.00000 -0.00484 -0.00484 2.07488 A19 2.04424 -0.00069 0.00000 -0.00270 -0.00270 2.04154 A20 2.04423 -0.00069 0.00000 -0.00270 -0.00270 2.04153 A21 2.19472 0.00137 0.00000 0.00539 0.00539 2.20010 A22 2.04466 -0.00080 0.00000 -0.00300 -0.00304 2.04162 A23 2.02940 -0.00050 0.00000 -0.00183 -0.00186 2.02754 A24 2.20857 0.00131 0.00000 0.00530 0.00527 2.21384 A25 2.02936 -0.00050 0.00000 -0.00180 -0.00183 2.02753 A26 2.04467 -0.00080 0.00000 -0.00300 -0.00304 2.04163 A27 2.20860 0.00130 0.00000 0.00528 0.00524 2.21384 D1 -0.01541 0.00004 0.00000 0.00079 0.00078 -0.01463 D2 3.12504 0.00008 0.00000 0.00265 0.00266 3.12770 D3 3.12028 -0.00006 0.00000 -0.00265 -0.00266 3.11762 D4 -0.02246 -0.00002 0.00000 -0.00078 -0.00078 -0.02324 D5 0.02749 -0.00004 0.00000 -0.00173 -0.00173 0.02576 D6 -3.12924 -0.00007 0.00000 -0.00217 -0.00218 -3.13141 D7 -3.10821 0.00006 0.00000 0.00172 0.00172 -3.10649 D8 0.01825 0.00004 0.00000 0.00127 0.00127 0.01952 D9 0.00391 0.00001 0.00000 0.00028 0.00028 0.00418 D10 -3.05086 -0.00021 0.00000 -0.00793 -0.00794 -3.05879 D11 -3.13647 -0.00003 0.00000 -0.00170 -0.00170 -3.13818 D12 0.09195 -0.00025 0.00000 -0.00992 -0.00991 0.08203 D13 0.91647 -0.00058 0.00000 -0.05384 -0.05383 0.86264 D14 -2.19170 -0.00073 0.00000 -0.06809 -0.06808 -2.25978 D15 -2.22626 -0.00054 0.00000 -0.05198 -0.05198 -2.27824 D16 0.94876 -0.00069 0.00000 -0.06623 -0.06623 0.88253 D17 -0.00399 -0.00001 0.00000 -0.00023 -0.00023 -0.00422 D18 3.13629 0.00003 0.00000 0.00183 0.00182 3.13811 D19 3.05077 0.00021 0.00000 0.00798 0.00798 3.05875 D20 -0.09214 0.00026 0.00000 0.01004 0.01004 -0.08210 D21 0.01557 -0.00004 0.00000 -0.00088 -0.00087 0.01470 D22 -3.12010 0.00006 0.00000 0.00259 0.00259 -3.11751 D23 -3.12478 -0.00008 0.00000 -0.00282 -0.00282 -3.12760 D24 0.02273 0.00002 0.00000 0.00065 0.00064 0.02338 D25 -0.94824 0.00069 0.00000 0.06615 0.06616 -0.88208 D26 2.22680 0.00054 0.00000 0.05190 0.05190 2.27870 D27 2.19212 0.00073 0.00000 0.06809 0.06808 2.26021 D28 -0.91603 0.00058 0.00000 0.05383 0.05383 -0.86220 D29 -0.02757 0.00004 0.00000 0.00177 0.00177 -0.02579 D30 3.12916 0.00007 0.00000 0.00222 0.00222 3.13138 D31 3.10812 -0.00006 0.00000 -0.00170 -0.00171 3.10641 D32 -0.01834 -0.00003 0.00000 -0.00126 -0.00126 -0.01960 D33 -3.13381 -0.00004 0.00000 -0.00285 -0.00285 -3.13666 D34 0.00847 0.00002 0.00000 0.00254 0.00254 0.01101 D35 -0.00696 -0.00003 0.00000 -0.00316 -0.00316 -0.01012 D36 3.13532 0.00003 0.00000 0.00223 0.00224 3.13755 Item Value Threshold Converged? Maximum Force 0.022390 0.000450 NO RMS Force 0.006272 0.000300 NO Maximum Displacement 0.109196 0.001800 NO RMS Displacement 0.033176 0.001200 NO Predicted change in Energy=-2.297342D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000749 -0.000566 -0.003807 2 6 0 0.007110 0.003916 1.374613 3 6 0 1.178429 0.006133 2.121812 4 6 0 2.370049 0.008794 1.407423 5 6 0 2.414688 0.004375 0.029714 6 6 0 1.216935 0.014937 -0.652784 7 7 0 1.237336 0.023658 -2.123407 8 8 0 2.322660 0.031911 -2.656869 9 8 0 0.167211 0.028461 -2.686785 10 1 0 3.357531 -0.015680 -0.497716 11 7 0 3.670735 0.015690 2.100077 12 8 0 3.829379 0.848723 2.958176 13 8 0 4.476108 -0.806497 1.730212 14 35 0 1.152837 -0.118926 3.979803 15 7 0 -1.312313 0.005323 2.030909 16 8 0 -2.103506 -0.820497 1.639169 17 8 0 -1.498350 0.837890 2.883936 18 1 0 -0.926995 -0.024377 -0.557217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378441 0.000000 3 C 2.430068 1.389352 0.000000 4 C 2.757760 2.363172 1.389359 0.000000 5 C 2.414177 2.757750 2.430065 1.378439 0.000000 6 C 1.378594 2.360961 2.774877 2.360966 1.378596 7 N 2.454066 3.708098 4.245664 3.708102 2.454070 8 O 3.525772 4.649237 4.913830 4.064635 2.688300 9 O 2.688294 4.064626 4.913824 4.649239 3.525776 10 H 3.392958 3.838141 3.407476 2.145991 1.080527 11 N 4.230295 3.734781 2.492420 1.473635 2.421608 12 O 4.914574 4.222690 2.904651 2.289095 3.360083 13 O 4.866743 4.555784 3.418831 2.281310 2.792608 14 Br 4.148549 2.848648 1.862370 2.848693 4.148574 15 N 2.421618 1.473636 2.492400 3.734774 4.230285 16 O 2.792767 2.281303 3.418677 4.555670 4.866707 17 O 3.359965 2.289100 2.904788 4.222795 4.914590 18 H 1.080527 2.146001 3.407483 3.838152 3.392957 6 7 8 9 10 6 C 0.000000 7 N 1.470790 0.000000 8 O 2.288946 1.209371 0.000000 9 O 2.288944 1.209374 2.155659 0.000000 10 H 2.146424 2.672011 2.394821 3.869381 0.000000 11 N 3.687734 4.874352 4.944301 5.932023 2.616794 12 O 4.534213 5.763844 5.870785 6.778634 3.593469 13 O 4.120149 5.101879 4.958502 6.226845 2.615390 14 Br 4.634963 6.105459 6.740672 6.740665 4.991945 15 N 3.687736 4.874360 5.932032 4.944306 5.310540 16 O 4.120234 5.102039 6.226837 4.958907 5.919201 17 O 4.534138 5.763717 6.778661 5.870451 5.978606 18 H 2.146419 2.672001 3.869363 2.394815 4.284948 11 12 13 14 15 11 N 0.000000 12 O 1.206418 0.000000 13 O 1.208891 2.160072 0.000000 14 Br 3.145044 3.023896 4.071553 0.000000 15 N 4.983539 5.292272 5.852802 3.144931 0.000000 16 O 5.852650 6.302793 6.580259 4.071183 1.208894 17 O 5.292437 5.328257 6.303113 3.024105 1.206414 18 H 5.310550 5.978577 5.919254 4.991912 2.616820 16 17 18 16 O 0.000000 17 O 2.160071 0.000000 18 H 2.615740 3.593256 0.000000 Stoichiometry C6H2BrN3O6 Framework group C1[X(C6H2BrN3O6)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458102 -1.207132 0.029087 2 6 0 -0.079901 -1.181576 0.025838 3 6 0 0.650909 0.000033 0.021551 4 6 0 -0.079985 1.181597 0.025854 5 6 0 -1.458186 1.207045 0.029060 6 6 0 -2.123862 -0.000068 0.045815 7 7 0 -3.594555 -0.000121 0.062731 8 8 0 -4.143031 1.077687 0.071822 9 8 0 -4.142935 -1.077972 0.072807 10 1 0 -1.998803 2.142412 0.010093 11 7 0 0.594510 2.491810 0.026295 12 8 0 1.454943 2.664096 0.854195 13 8 0 0.208885 3.290262 -0.795401 14 35 0 2.508350 0.000048 -0.113859 15 7 0 0.594709 -2.491729 0.026181 16 8 0 0.209435 -3.289996 -0.795864 17 8 0 1.454871 -2.664161 0.854326 18 1 0 -1.998659 -2.142536 0.010212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5571749 0.3446029 0.2212931 Standard basis: CC-pVTZ (5D, 7F) There are 604 symmetry adapted cartesian basis functions of A symmetry. There are 521 symmetry adapted basis functions of A symmetry. 521 basis functions, 1011 primitive gaussians, 604 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1492.4387572213 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 521 RedAO= T EigKep= 2.94D-05 NBF= 521 NBsUse= 521 1.00D-06 EigRej= -1.00D+00 NBFU= 521 Initial guess from the checkpoint file: "/scratch/webmo-5066/567403/Gau-7859.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000003 -0.001776 0.000000 Ang= 0.20 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) = -3419.35260554 A.U. after 15 cycles NFock= 15 Conv=0.45D-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 -0.000168617 -0.000480332 -0.000588097 2 6 -0.000537031 0.000328372 -0.002012898 3 6 -0.000032106 0.001221209 0.002225530 4 6 0.000589302 0.000331118 -0.001995134 5 6 0.000185421 -0.000484770 -0.000586621 6 6 -0.000023739 -0.000215374 0.001841312 7 7 0.000067215 0.000967880 -0.005148812 8 8 -0.002500467 -0.000332226 0.000917369 9 8 0.002477481 -0.000328032 0.000987106 10 1 -0.000190765 -0.000034448 0.000260716 11 7 0.002711906 -0.000713960 0.002819129 12 8 0.000986415 -0.001491340 -0.002542501 13 8 -0.000965862 0.002319117 0.000183473 14 35 -0.000041303 -0.001152814 0.002990270 15 7 -0.002789832 -0.000730606 0.002738782 16 8 0.000952713 0.002325508 0.000209403 17 8 -0.000904272 -0.001492775 -0.002564705 18 1 0.000183541 -0.000036524 0.000265679 ------------------------------------------------------------------- Cartesian Forces: Max 0.005148812 RMS 0.001586781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004483241 RMS 0.001455188 Search for a local minimum. Step number 2 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.13D-03 DEPred=-2.30D-03 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 5.0454D-01 5.7706D-01 Trust test= 9.28D-01 RLast= 1.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00567 0.00614 0.00617 0.00664 0.00667 Eigenvalues --- 0.00726 0.01721 0.01772 0.01828 0.02166 Eigenvalues --- 0.02194 0.02260 0.02311 0.02311 0.02313 Eigenvalues --- 0.15990 0.15999 0.19571 0.23509 0.23540 Eigenvalues --- 0.24847 0.24910 0.24997 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26246 0.34399 0.34650 0.35902 0.35915 Eigenvalues --- 0.36285 0.43399 0.43742 0.46784 0.48207 Eigenvalues --- 0.48531 0.51147 0.78118 0.94572 0.94821 Eigenvalues --- 0.95053 0.95828 0.96271 RFO step: Lambda=-1.59903372D-03 EMin= 5.67341907D-03 Quartic linear search produced a step of -0.05855. Iteration 1 RMS(Cart)= 0.05983369 RMS(Int)= 0.00583169 Iteration 2 RMS(Cart)= 0.00563720 RMS(Int)= 0.00311811 Iteration 3 RMS(Cart)= 0.00003897 RMS(Int)= 0.00311797 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00311797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60488 0.00103 0.00054 -0.00198 -0.00144 2.60344 R2 2.60516 0.00002 0.00050 -0.00409 -0.00361 2.60156 R3 2.04190 -0.00029 0.00001 -0.00087 -0.00086 2.04104 R4 2.62550 0.00448 0.00084 0.00343 0.00428 2.62977 R5 2.78477 0.00263 0.00087 0.00076 0.00163 2.78640 R6 2.62551 0.00448 0.00084 0.00343 0.00428 2.62979 R7 3.51937 0.00306 0.00270 -0.00476 -0.00206 3.51731 R8 2.60487 0.00104 0.00054 -0.00197 -0.00143 2.60344 R9 2.78477 0.00263 0.00087 0.00077 0.00163 2.78640 R10 2.60517 0.00002 0.00050 -0.00409 -0.00361 2.60156 R11 2.04190 -0.00029 0.00001 -0.00087 -0.00086 2.04104 R12 2.77939 0.00325 0.00074 0.00326 0.00400 2.78339 R13 2.28538 -0.00265 0.00138 -0.01276 -0.01138 2.27400 R14 2.28539 -0.00265 0.00138 -0.01276 -0.01138 2.27400 R15 2.27980 -0.00271 0.00128 -0.01206 -0.01077 2.26903 R16 2.28447 -0.00228 0.00131 -0.01188 -0.01056 2.27391 R17 2.28448 -0.00228 0.00131 -0.01188 -0.01057 2.27391 R18 2.27979 -0.00270 0.00128 -0.01205 -0.01077 2.26903 A1 2.05628 0.00114 0.00055 -0.00032 0.00023 2.05652 A2 2.11320 -0.00071 -0.00017 -0.00143 -0.00160 2.11160 A3 2.11367 -0.00043 -0.00038 0.00174 0.00135 2.11502 A4 2.14324 0.00009 -0.00031 0.00347 0.00318 2.14642 A5 2.02776 -0.00264 -0.00025 -0.00847 -0.00874 2.01902 A6 2.11218 0.00255 0.00056 0.00500 0.00554 2.11772 A7 2.03370 -0.00213 0.00009 -0.00743 -0.00739 2.02632 A8 2.12333 0.00104 -0.00006 0.00284 0.00266 2.12599 A9 2.12338 0.00104 -0.00006 0.00286 0.00268 2.12606 A10 2.14323 0.00009 -0.00031 0.00346 0.00317 2.14640 A11 2.11220 0.00256 0.00056 0.00502 0.00556 2.11776 A12 2.02775 -0.00264 -0.00025 -0.00849 -0.00876 2.01899 A13 2.05629 0.00114 0.00055 -0.00031 0.00024 2.05653 A14 2.11318 -0.00071 -0.00017 -0.00144 -0.00161 2.11158 A15 2.11367 -0.00043 -0.00038 0.00174 0.00135 2.11503 A16 2.13333 -0.00033 -0.00057 0.00111 0.00053 2.13385 A17 2.07488 0.00016 0.00028 -0.00056 -0.00027 2.07461 A18 2.07488 0.00016 0.00028 -0.00056 -0.00027 2.07461 A19 2.04154 0.00021 0.00016 -0.00022 -0.00093 2.04061 A20 2.04153 0.00021 0.00016 -0.00022 -0.00093 2.04060 A21 2.20010 -0.00042 -0.00032 0.00088 -0.00031 2.19980 A22 2.04162 0.00130 0.00018 0.00189 -0.00903 2.03258 A23 2.02754 -0.00035 0.00011 -0.00380 -0.01480 2.01274 A24 2.21384 -0.00099 -0.00031 -0.00311 -0.01508 2.19876 A25 2.02753 -0.00035 0.00011 -0.00377 -0.01477 2.01276 A26 2.04163 0.00130 0.00018 0.00186 -0.00905 2.03258 A27 2.21384 -0.00099 -0.00031 -0.00310 -0.01506 2.19878 D1 -0.01463 -0.00007 -0.00005 -0.00284 -0.00290 -0.01752 D2 3.12770 0.00005 -0.00016 0.00422 0.00404 3.13173 D3 3.11762 -0.00007 0.00016 -0.00453 -0.00438 3.11325 D4 -0.02324 0.00005 0.00005 0.00253 0.00256 -0.02068 D5 0.02576 0.00003 0.00010 0.00049 0.00058 0.02634 D6 -3.13141 0.00002 0.00013 -0.00027 -0.00014 -3.13155 D7 -3.10649 0.00003 -0.00010 0.00220 0.00208 -3.10441 D8 0.01952 0.00002 -0.00007 0.00144 0.00136 0.02089 D9 0.00418 0.00009 -0.00002 0.00492 0.00491 0.00909 D10 -3.05879 0.00079 0.00046 0.02936 0.02985 -3.02895 D11 -3.13818 -0.00004 0.00010 -0.00248 -0.00242 -3.14059 D12 0.08203 0.00066 0.00058 0.02197 0.02252 0.10456 D13 0.86264 -0.00112 0.00315 -0.15547 -0.15071 0.71193 D14 -2.25978 0.00109 0.00399 0.10609 0.10848 -2.15130 D15 -2.27824 -0.00100 0.00304 -0.14854 -0.14390 -2.42214 D16 0.88253 0.00122 0.00388 0.11302 0.11529 0.99782 D17 -0.00422 -0.00009 0.00001 -0.00489 -0.00488 -0.00910 D18 3.13811 0.00004 -0.00011 0.00257 0.00250 3.14061 D19 3.05875 -0.00079 -0.00047 -0.02934 -0.02982 3.02893 D20 -0.08210 -0.00066 -0.00059 -0.02188 -0.02244 -0.10454 D21 0.01470 0.00007 0.00005 0.00278 0.00284 0.01754 D22 -3.11751 0.00007 -0.00015 0.00446 0.00431 -3.11320 D23 -3.12760 -0.00006 0.00017 -0.00434 -0.00414 -3.13174 D24 0.02338 -0.00006 -0.00004 -0.00266 -0.00268 0.02070 D25 -0.88208 -0.00122 -0.00387 -0.11327 -0.11554 -0.99762 D26 2.27870 0.00100 -0.00304 0.14842 0.14378 2.42248 D27 2.26021 -0.00110 -0.00399 -0.10629 -0.10868 2.15153 D28 -0.86220 0.00112 -0.00315 0.15540 0.15064 -0.71156 D29 -0.02579 -0.00003 -0.00010 -0.00046 -0.00055 -0.02635 D30 3.13138 -0.00002 -0.00013 0.00029 0.00016 3.13154 D31 3.10641 -0.00003 0.00010 -0.00215 -0.00204 3.10437 D32 -0.01960 -0.00002 0.00007 -0.00140 -0.00132 -0.02092 D33 -3.13666 0.00033 0.00017 0.03619 0.03633 -3.10033 D34 0.01101 -0.00032 -0.00015 -0.03619 -0.03632 -0.02531 D35 -0.01012 0.00032 0.00018 0.03548 0.03564 0.02552 D36 3.13755 -0.00034 -0.00013 -0.03690 -0.03700 3.10055 Item Value Threshold Converged? Maximum Force 0.004483 0.000450 NO RMS Force 0.001455 0.000300 NO Maximum Displacement 0.212796 0.001800 NO RMS Displacement 0.059732 0.001200 NO Predicted change in Energy=-8.000174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001880 -0.005734 0.023291 2 6 0 0.007558 -0.011691 1.400947 3 6 0 1.178027 -0.018082 2.153648 4 6 0 2.368925 -0.006818 1.433752 5 6 0 2.412825 -0.000769 0.056782 6 6 0 1.216543 0.015129 -0.624334 7 7 0 1.236958 0.034844 -2.096969 8 8 0 2.316858 0.008525 -2.627230 9 8 0 0.172310 0.004343 -2.657012 10 1 0 3.355815 -0.018318 -0.469545 11 7 0 3.676754 -0.010807 2.114722 12 8 0 3.879564 0.884357 2.888848 13 8 0 4.513139 -0.719529 1.618632 14 35 0 1.152610 -0.203797 4.005465 15 7 0 -1.318626 -0.021093 2.045377 16 8 0 -2.137911 -0.733506 1.526562 17 8 0 -1.546591 0.873314 2.813354 18 1 0 -0.926044 -0.027101 -0.529032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377681 0.000000 3 C 2.433495 1.391617 0.000000 4 C 2.755414 2.361600 1.391624 0.000000 5 C 2.411183 2.755397 2.433490 1.377683 0.000000 6 C 1.376684 2.358841 2.778448 2.358853 1.376686 7 N 2.454092 3.707966 4.251355 3.707975 2.454094 8 O 3.519174 4.643220 4.914717 4.061345 2.685743 9 O 2.685735 4.061334 4.914715 4.643231 3.519178 10 H 3.389974 3.835311 3.409385 2.143974 1.080074 11 N 4.228334 3.737977 2.499041 1.474500 2.415105 12 O 4.903072 4.243723 2.941636 2.278931 3.309890 13 O 4.837983 4.566036 3.449818 2.267111 2.714278 14 Br 4.149834 2.851590 1.861280 2.851654 4.149875 15 N 2.415120 1.474497 2.499001 3.737957 4.228315 16 O 2.714440 2.267120 3.449712 4.565990 4.838012 17 O 3.309825 2.278926 2.941656 4.243724 4.903028 18 H 1.080074 2.143985 3.409394 3.835330 3.389973 6 7 8 9 10 6 C 0.000000 7 N 1.472908 0.000000 8 O 2.285241 1.203351 0.000000 9 O 2.285239 1.203351 2.144759 0.000000 10 H 2.145125 2.672244 2.394944 3.862671 0.000000 11 N 3.681812 4.867549 4.933133 5.920372 2.604131 12 O 4.493294 5.706436 5.799677 6.728650 3.516809 13 O 4.054400 5.010801 4.835396 6.135790 2.488288 14 Br 4.635414 6.107681 6.737448 6.737427 4.991416 15 N 3.681814 4.867563 5.920378 4.933153 5.308035 16 O 4.054525 5.010996 6.135925 4.835684 5.888715 17 O 4.493227 5.706352 6.728600 5.799538 5.967078 18 H 2.145121 2.672235 3.862656 2.394925 4.282281 11 12 13 14 15 11 N 0.000000 12 O 1.200717 0.000000 13 O 1.203301 2.141802 0.000000 14 Br 3.159661 3.141209 4.154048 0.000000 15 N 4.995872 5.343451 5.888923 3.159484 0.000000 16 O 5.888850 6.378347 6.651703 4.153683 1.203299 17 O 5.343509 5.426691 6.378467 3.141175 1.200717 18 H 5.308055 5.967121 5.888686 4.991362 2.604177 16 17 18 16 O 0.000000 17 O 2.141813 0.000000 18 H 2.488594 3.516728 0.000000 Stoichiometry C6H2BrN3O6 Framework group C1[X(C6H2BrN3O6)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.430553 -1.205657 0.027426 2 6 0 -0.053100 -1.180786 0.024335 3 6 0 0.683226 0.000048 0.017065 4 6 0 -0.053219 1.180815 0.024332 5 6 0 -1.430677 1.205526 0.027413 6 6 0 -2.095087 -0.000100 0.044393 7 7 0 -3.567902 -0.000178 0.060988 8 8 0 -4.113105 1.072168 0.031301 9 8 0 -4.112987 -1.072591 0.031547 10 1 0 -1.970058 2.141048 0.006790 11 7 0 0.609464 2.497999 0.019027 12 8 0 1.378790 2.713430 0.915380 13 8 0 0.103266 3.325922 -0.692479 14 35 0 2.535607 0.000068 -0.164727 15 7 0 0.609768 -2.497873 0.019056 16 8 0 0.103933 -3.325780 -0.692722 17 8 0 1.378953 -2.713261 0.915540 18 1 0 -1.969843 -2.141233 0.006848 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5475854 0.3471719 0.2207127 Standard basis: CC-pVTZ (5D, 7F) There are 604 symmetry adapted cartesian basis functions of A symmetry. There are 521 symmetry adapted basis functions of A symmetry. 521 basis functions, 1011 primitive gaussians, 604 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1489.8701098865 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 521 RedAO= T EigKep= 3.00D-05 NBF= 521 NBsUse= 521 1.00D-06 EigRej= -1.00D+00 NBFU= 521 Initial guess from the checkpoint file: "/scratch/webmo-5066/567403/Gau-7859.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000167 -0.000010 Ang= 0.02 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) = -3419.34464441 A.U. after 16 cycles NFock= 16 Conv=0.39D-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 -0.001459406 0.000182810 -0.000881334 2 6 0.006938764 -0.007450448 0.008114662 3 6 0.000072296 -0.000388766 -0.004994619 4 6 -0.007135752 -0.007488655 0.007921485 5 6 0.001480553 0.000187175 -0.000841928 6 6 -0.000029027 0.004000458 0.001609843 7 7 -0.000011595 -0.011107113 0.002414380 8 8 0.006541072 0.003984587 -0.002946419 9 8 -0.006472556 0.003958338 -0.003127917 10 1 -0.000317417 -0.000113089 0.000186413 11 7 0.008145405 0.023908775 -0.030685725 12 8 -0.003456192 -0.000870065 0.018893133 13 8 0.004413103 -0.016068359 0.006876291 14 35 -0.000030248 0.000450455 0.002435664 15 7 -0.007389059 0.023853585 -0.030892350 16 8 -0.004532181 -0.016077068 0.006749525 17 8 0.002931009 -0.000849386 0.018972749 18 1 0.000311231 -0.000113235 0.000196147 ------------------------------------------------------------------- Cartesian Forces: Max 0.030892350 RMS 0.009817895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016349890 RMS 0.005889688 Search for a local minimum. Step number 3 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 7.96D-03 DEPred=-8.00D-04 R=-9.95D+00 Trust test=-9.95D+00 RLast= 3.84D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.91414. Iteration 1 RMS(Cart)= 0.05383190 RMS(Int)= 0.00416804 Iteration 2 RMS(Cart)= 0.00479458 RMS(Int)= 0.00024272 Iteration 3 RMS(Cart)= 0.00002110 RMS(Int)= 0.00024207 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60344 0.00168 0.00131 0.00000 0.00131 2.60475 R2 2.60156 0.00253 0.00330 0.00000 0.00330 2.60486 R3 2.04104 -0.00037 0.00078 0.00000 0.00078 2.04183 R4 2.62977 0.00004 -0.00391 0.00000 -0.00391 2.62586 R5 2.78640 0.00578 -0.00149 0.00000 -0.00149 2.78491 R6 2.62979 0.00004 -0.00391 0.00000 -0.00391 2.62587 R7 3.51731 0.00238 0.00188 0.00000 0.00188 3.51919 R8 2.60344 0.00168 0.00131 0.00000 0.00131 2.60475 R9 2.78640 0.00578 -0.00149 0.00000 -0.00149 2.78491 R10 2.60156 0.00253 0.00330 0.00000 0.00330 2.60486 R11 2.04104 -0.00037 0.00078 0.00000 0.00078 2.04183 R12 2.78339 0.00362 -0.00366 0.00000 -0.00366 2.77973 R13 2.27400 0.00708 0.01040 0.00000 0.01040 2.28440 R14 2.27400 0.00708 0.01040 0.00000 0.01040 2.28441 R15 2.26903 0.01095 0.00985 0.00000 0.00985 2.27888 R16 2.27391 0.00969 0.00966 0.00000 0.00966 2.28357 R17 2.27391 0.00969 0.00966 0.00000 0.00966 2.28357 R18 2.26903 0.01095 0.00984 0.00000 0.00984 2.27887 A1 2.05652 -0.00023 -0.00021 0.00000 -0.00021 2.05630 A2 2.11160 0.00010 0.00146 0.00000 0.00146 2.11306 A3 2.11502 0.00013 -0.00124 0.00000 -0.00124 2.11378 A4 2.14642 -0.00117 -0.00290 0.00000 -0.00291 2.14351 A5 2.01902 0.00228 0.00799 0.00000 0.00799 2.02701 A6 2.11772 -0.00111 -0.00506 0.00000 -0.00506 2.11266 A7 2.02632 0.00264 0.00675 0.00000 0.00676 2.03307 A8 2.12599 -0.00126 -0.00243 0.00000 -0.00242 2.12357 A9 2.12606 -0.00127 -0.00245 0.00000 -0.00244 2.12362 A10 2.14640 -0.00116 -0.00290 0.00000 -0.00290 2.14350 A11 2.11776 -0.00112 -0.00508 0.00000 -0.00508 2.11268 A12 2.01899 0.00229 0.00800 0.00000 0.00801 2.02700 A13 2.05653 -0.00023 -0.00022 0.00000 -0.00022 2.05631 A14 2.11158 0.00010 0.00147 0.00000 0.00147 2.11304 A15 2.11503 0.00013 -0.00124 0.00000 -0.00124 2.11379 A16 2.13385 0.00015 -0.00048 0.00000 -0.00048 2.13337 A17 2.07461 -0.00007 0.00024 0.00000 0.00024 2.07485 A18 2.07461 -0.00008 0.00025 0.00000 0.00025 2.07486 A19 2.04061 0.00008 0.00085 0.00000 0.00092 2.04152 A20 2.04060 0.00008 0.00085 0.00000 0.00091 2.04152 A21 2.19980 0.00038 0.00028 0.00000 0.00035 2.20014 A22 2.03258 0.00183 0.00826 0.00000 0.00915 2.04173 A23 2.01274 0.00737 0.01353 0.00000 0.01442 2.02716 A24 2.19876 -0.00016 0.01379 0.00000 0.01467 2.21343 A25 2.01276 0.00736 0.01350 0.00000 0.01439 2.02715 A26 2.03258 0.00183 0.00827 0.00000 0.00916 2.04174 A27 2.19878 -0.00016 0.01377 0.00000 0.01465 2.21344 D1 -0.01752 -0.00010 0.00265 0.00000 0.00265 -0.01487 D2 3.13173 -0.00072 -0.00369 0.00000 -0.00369 3.12805 D3 3.11325 0.00004 0.00400 0.00000 0.00400 3.11725 D4 -0.02068 -0.00059 -0.00234 0.00000 -0.00234 -0.02302 D5 0.02634 -0.00002 -0.00053 0.00000 -0.00053 0.02581 D6 -3.13155 -0.00005 0.00013 0.00000 0.00013 -3.13143 D7 -3.10441 -0.00015 -0.00190 0.00000 -0.00190 -3.10631 D8 0.02089 -0.00018 -0.00124 0.00000 -0.00124 0.01964 D9 0.00909 0.00022 -0.00448 0.00000 -0.00448 0.00461 D10 -3.02895 -0.00089 -0.02728 0.00000 -0.02728 -3.05623 D11 -3.14059 0.00089 0.00221 0.00000 0.00221 -3.13838 D12 0.10456 -0.00022 -0.02059 0.00000 -0.02059 0.08397 D13 0.71193 0.01556 0.13777 0.00000 0.13775 0.84968 D14 -2.15130 -0.01573 -0.09917 0.00000 -0.09915 -2.25045 D15 -2.42214 0.01495 0.13154 0.00000 0.13153 -2.29061 D16 0.99782 -0.01634 -0.10539 0.00000 -0.10537 0.89245 D17 -0.00910 -0.00022 0.00446 0.00000 0.00446 -0.00464 D18 3.14061 -0.00089 -0.00228 0.00000 -0.00229 3.13832 D19 3.02893 0.00089 0.02726 0.00000 0.02726 3.05620 D20 -0.10454 0.00022 0.02052 0.00000 0.02052 -0.08403 D21 0.01754 0.00010 -0.00260 0.00000 -0.00260 0.01494 D22 -3.11320 -0.00004 -0.00394 0.00000 -0.00394 -3.11714 D23 -3.13174 0.00072 0.00379 0.00000 0.00378 -3.12796 D24 0.02070 0.00059 0.00245 0.00000 0.00245 0.02315 D25 -0.99762 0.01635 0.10562 0.00000 0.10560 -0.89202 D26 2.42248 -0.01496 -0.13144 0.00000 -0.13142 2.29106 D27 2.15153 0.01573 0.09935 0.00000 0.09933 2.25086 D28 -0.71156 -0.01557 -0.13771 0.00000 -0.13769 -0.84925 D29 -0.02635 0.00002 0.00051 0.00000 0.00051 -0.02584 D30 3.13154 0.00005 -0.00015 0.00000 -0.00015 3.13139 D31 3.10437 0.00015 0.00186 0.00000 0.00186 3.10624 D32 -0.02092 0.00018 0.00121 0.00000 0.00121 -0.01972 D33 -3.10033 -0.00416 -0.03321 0.00000 -0.03321 -3.13354 D34 -0.02531 0.00419 0.03320 0.00000 0.03320 0.00789 D35 0.02552 -0.00419 -0.03258 0.00000 -0.03258 -0.00706 D36 3.10055 0.00416 0.03382 0.00000 0.03382 3.13438 Item Value Threshold Converged? Maximum Force 0.016350 0.000450 NO RMS Force 0.005890 0.000300 NO Maximum Displacement 0.194599 0.001800 NO RMS Displacement 0.054599 0.001200 NO Predicted change in Energy=-1.999630D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000846 -0.000971 -0.001537 2 6 0 0.007147 0.002641 1.376820 3 6 0 1.178395 0.004138 2.124493 4 6 0 2.369955 0.007519 1.409630 5 6 0 2.414530 0.003971 0.031981 6 6 0 1.216903 0.014979 -0.650400 7 7 0 1.237305 0.024614 -2.121199 8 8 0 2.322182 0.029876 -2.654438 9 8 0 0.167631 0.026363 -2.684342 10 1 0 3.357386 -0.015879 -0.495355 11 7 0 3.671259 0.013485 2.101290 12 8 0 3.834587 0.851870 2.952582 13 8 0 4.480357 -0.799393 1.720701 14 35 0 1.152817 -0.126105 3.982033 15 7 0 -1.312860 0.003125 2.032106 16 8 0 -2.107529 -0.813395 1.629540 17 8 0 -1.503400 0.841015 2.878209 18 1 0 -0.926913 -0.024584 -0.554855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378376 0.000000 3 C 2.430360 1.389546 0.000000 4 C 2.757561 2.363041 1.389553 0.000000 5 C 2.413922 2.757550 2.430357 1.378374 0.000000 6 C 1.378431 2.360779 2.775181 2.360786 1.378432 7 N 2.454068 3.708087 4.246150 3.708091 2.454072 8 O 3.525256 4.648781 4.913969 4.064410 2.688131 9 O 2.688123 4.064401 4.913963 4.648784 3.525261 10 H 3.392704 3.837900 3.407639 2.145818 1.080488 11 N 4.230133 3.735062 2.492989 1.473710 2.421053 12 O 4.914441 4.225341 2.908563 2.288837 3.356398 13 O 4.865142 4.557534 3.422231 2.280716 2.786541 14 Br 4.148678 2.848907 1.862277 2.848954 4.148705 15 N 2.421063 1.473710 2.492968 3.735054 4.230123 16 O 2.786699 2.280710 3.422081 4.557426 4.865110 17 O 3.356283 2.288841 2.908689 4.225437 4.914451 18 H 1.080488 2.145828 3.407646 3.837913 3.392703 6 7 8 9 10 6 C 0.000000 7 N 1.470972 0.000000 8 O 2.288675 1.208854 0.000000 9 O 2.288672 1.208857 2.154761 0.000000 10 H 2.146313 2.672031 2.394866 3.868848 0.000000 11 N 3.687230 4.873774 4.943403 5.931092 2.615711 12 O 4.531461 5.759642 5.865298 6.775171 3.587336 13 O 4.115271 5.094759 4.948459 6.219798 2.604969 14 Br 4.635024 6.105678 6.740511 6.740504 4.991921 15 N 3.687232 4.873782 5.931099 4.943407 5.310331 16 O 4.115359 5.094921 6.219800 4.948851 5.917475 17 O 4.531386 5.759518 6.775190 5.864979 5.978498 18 H 2.146309 2.672021 3.868828 2.394857 4.284721 11 12 13 14 15 11 N 0.000000 12 O 1.205929 0.000000 13 O 1.208411 2.158985 0.000000 14 Br 3.146304 3.034484 4.079150 0.000000 15 N 4.984610 5.297533 5.856823 3.146185 0.000000 16 O 5.856677 6.311283 6.588532 4.078780 1.208413 17 O 5.297688 5.338516 6.311585 3.034673 1.205925 18 H 5.310343 5.978475 5.917521 4.991887 2.615739 16 17 18 16 O 0.000000 17 O 2.158985 0.000000 18 H 2.605313 3.587133 0.000000 Stoichiometry C6H2BrN3O6 Framework group C1[X(C6H2BrN3O6)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455807 -1.207005 0.029047 2 6 0 -0.077671 -1.181509 0.025750 3 6 0 0.653611 0.000034 0.021177 4 6 0 -0.077756 1.181532 0.025764 5 6 0 -1.455893 1.206916 0.029021 6 6 0 -2.121460 -0.000069 0.045825 7 7 0 -3.592334 -0.000124 0.062778 8 8 0 -4.140602 1.077233 0.068550 9 8 0 -4.140506 -1.077527 0.069471 10 1 0 -1.996404 2.142297 0.009934 11 7 0 0.595730 2.492347 0.025682 12 8 0 1.448825 2.669235 0.859471 13 8 0 0.199867 3.294394 -0.786889 14 35 0 2.510657 0.000048 -0.118308 15 7 0 0.595935 -2.492263 0.025580 16 8 0 0.200422 -3.294138 -0.787333 17 8 0 1.448768 -2.669281 0.859604 18 1 0 -1.996257 -2.142424 0.010048 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5561321 0.3448254 0.2212050 Standard basis: CC-pVTZ (5D, 7F) There are 604 symmetry adapted cartesian basis functions of A symmetry. There are 521 symmetry adapted basis functions of A symmetry. 521 basis functions, 1011 primitive gaussians, 604 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1492.1034916608 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 521 RedAO= T EigKep= 2.95D-05 NBF= 521 NBsUse= 521 1.00D-06 EigRej= -1.00D+00 NBFU= 521 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/567403/Gau-7859.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000039 -0.000001 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000128 0.000009 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3419.35267424 A.U. after 11 cycles NFock= 11 Conv=0.50D-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 -0.000291584 -0.000431432 -0.000600752 2 6 -0.000002252 -0.000310028 -0.001079755 3 6 -0.000022836 0.001078469 0.001583009 4 6 0.000031409 -0.000310476 -0.001077191 5 6 0.000308457 -0.000435074 -0.000595633 6 6 -0.000023761 0.000147097 0.001795378 7 7 0.000060620 -0.000097245 -0.004532928 8 8 -0.001758826 0.000053389 0.000610202 9 8 0.001743186 0.000055576 0.000659282 10 1 -0.000183042 -0.000047002 0.000261736 11 7 0.003562574 0.001421204 -0.000010089 12 8 0.000378008 -0.001710241 -0.000918749 13 8 -0.000863822 0.000954665 0.000868690 14 35 -0.000039899 -0.000971924 0.002916602 15 7 -0.003570135 0.001399297 -0.000112180 16 8 0.000837428 0.000961062 0.000891565 17 8 -0.000341318 -0.001708375 -0.000925714 18 1 0.000175794 -0.000048962 0.000266525 ------------------------------------------------------------------- Cartesian Forces: Max 0.004532928 RMS 0.001290545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004008272 RMS 0.001209219 Search for a local minimum. Step number 4 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00614 0.00628 0.00633 0.00665 0.00666 Eigenvalues --- 0.01716 0.01772 0.01828 0.02068 0.02191 Eigenvalues --- 0.02260 0.02310 0.02311 0.02313 0.11442 Eigenvalues --- 0.15975 0.15999 0.19559 0.23509 0.23540 Eigenvalues --- 0.24662 0.24905 0.24992 0.24997 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25103 Eigenvalues --- 0.25890 0.34399 0.34637 0.34928 0.35904 Eigenvalues --- 0.35915 0.42482 0.43397 0.46785 0.48049 Eigenvalues --- 0.48531 0.49379 0.78160 0.94572 0.94817 Eigenvalues --- 0.95053 0.95844 0.96271 RFO step: Lambda=-4.79144670D-04 EMin= 6.13776052D-03 Quartic linear search produced a step of -0.00097. Iteration 1 RMS(Cart)= 0.01613640 RMS(Int)= 0.00014339 Iteration 2 RMS(Cart)= 0.00016526 RMS(Int)= 0.00003095 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60475 0.00107 0.00000 0.00156 0.00156 2.60631 R2 2.60486 0.00026 0.00000 -0.00104 -0.00106 2.60380 R3 2.04183 -0.00029 0.00000 -0.00101 -0.00100 2.04082 R4 2.62586 0.00401 0.00000 0.00966 0.00968 2.63554 R5 2.78491 0.00269 0.00000 0.00766 0.00766 2.79257 R6 2.62587 0.00401 0.00000 0.00966 0.00968 2.63555 R7 3.51919 0.00298 0.00000 0.01362 0.01362 3.53281 R8 2.60475 0.00107 0.00000 0.00157 0.00157 2.60632 R9 2.78491 0.00269 0.00000 0.00767 0.00767 2.79258 R10 2.60486 0.00026 0.00000 -0.00104 -0.00106 2.60380 R11 2.04183 -0.00029 0.00000 -0.00101 -0.00101 2.04082 R12 2.77973 0.00326 0.00000 0.00984 0.00984 2.78957 R13 2.28440 -0.00185 0.00000 -0.00544 -0.00544 2.27896 R14 2.28441 -0.00185 0.00000 -0.00545 -0.00545 2.27896 R15 2.27888 -0.00179 0.00000 -0.00515 -0.00515 2.27372 R16 2.28357 -0.00150 0.00000 -0.00483 -0.00483 2.27873 R17 2.28357 -0.00150 0.00000 -0.00484 -0.00484 2.27873 R18 2.27887 -0.00178 0.00000 -0.00515 -0.00514 2.27372 A1 2.05630 0.00100 0.00000 0.00328 0.00328 2.05958 A2 2.11306 -0.00064 0.00000 -0.00293 -0.00293 2.11013 A3 2.11378 -0.00036 0.00000 -0.00035 -0.00035 2.11344 A4 2.14351 0.00001 0.00000 0.00169 0.00173 2.14524 A5 2.02701 -0.00218 0.00000 -0.01102 -0.01104 2.01597 A6 2.11266 0.00217 0.00000 0.00932 0.00930 2.12196 A7 2.03307 -0.00171 0.00000 -0.00757 -0.00764 2.02544 A8 2.12357 0.00083 0.00000 0.00273 0.00258 2.12614 A9 2.12362 0.00084 0.00000 0.00276 0.00260 2.12622 A10 2.14350 0.00000 0.00000 0.00168 0.00172 2.14522 A11 2.11268 0.00217 0.00000 0.00934 0.00932 2.12200 A12 2.02700 -0.00218 0.00000 -0.01103 -0.01105 2.01594 A13 2.05631 0.00100 0.00000 0.00329 0.00328 2.05959 A14 2.11304 -0.00064 0.00000 -0.00294 -0.00294 2.11011 A15 2.11379 -0.00036 0.00000 -0.00035 -0.00035 2.11344 A16 2.13337 -0.00030 0.00000 -0.00242 -0.00244 2.13093 A17 2.07485 0.00015 0.00000 0.00121 0.00122 2.07607 A18 2.07486 0.00015 0.00000 0.00120 0.00121 2.07607 A19 2.04152 0.00017 0.00000 0.00056 0.00055 2.04208 A20 2.04152 0.00017 0.00000 0.00056 0.00056 2.04208 A21 2.20014 -0.00035 0.00000 -0.00112 -0.00112 2.19902 A22 2.04173 0.00095 0.00000 0.00483 0.00480 2.04653 A23 2.02716 -0.00007 0.00000 -0.00065 -0.00068 2.02648 A24 2.21343 -0.00085 0.00000 -0.00360 -0.00364 2.20980 A25 2.02715 -0.00007 0.00000 -0.00063 -0.00067 2.02648 A26 2.04174 0.00094 0.00000 0.00480 0.00477 2.04651 A27 2.21344 -0.00085 0.00000 -0.00359 -0.00362 2.20982 D1 -0.01487 -0.00007 0.00000 -0.00397 -0.00398 -0.01886 D2 3.12805 -0.00002 0.00000 0.00095 0.00092 3.12896 D3 3.11725 -0.00006 0.00000 -0.00416 -0.00416 3.11308 D4 -0.02302 -0.00001 0.00000 0.00076 0.00074 -0.02228 D5 0.02581 0.00003 0.00000 0.00123 0.00122 0.02703 D6 -3.13143 0.00002 0.00000 0.00046 0.00046 -3.13096 D7 -3.10631 0.00002 0.00000 0.00144 0.00142 -3.10489 D8 0.01964 0.00001 0.00000 0.00067 0.00066 0.02030 D9 0.00461 0.00010 0.00000 0.00631 0.00631 0.01092 D10 -3.05623 0.00062 0.00000 0.03495 0.03496 -3.02127 D11 -3.13838 0.00004 0.00000 0.00114 0.00110 -3.13728 D12 0.08397 0.00056 0.00000 0.02978 0.02975 0.11372 D13 0.84968 0.00025 0.00001 -0.00697 -0.00696 0.84272 D14 -2.25045 -0.00035 -0.00001 -0.02095 -0.02096 -2.27141 D15 -2.29061 0.00030 0.00001 -0.00214 -0.00213 -2.29274 D16 0.89245 -0.00030 -0.00001 -0.01612 -0.01613 0.87632 D17 -0.00464 -0.00010 0.00000 -0.00629 -0.00629 -0.01093 D18 3.13832 -0.00004 0.00000 -0.00108 -0.00104 3.13728 D19 3.05620 -0.00061 0.00000 -0.03493 -0.03494 3.02125 D20 -0.08403 -0.00056 0.00000 -0.02972 -0.02970 -0.11372 D21 0.01494 0.00007 0.00000 0.00393 0.00394 0.01889 D22 -3.11714 0.00006 0.00000 0.00409 0.00410 -3.11304 D23 -3.12796 0.00002 0.00000 -0.00103 -0.00099 -3.12895 D24 0.02315 0.00001 0.00000 -0.00087 -0.00084 0.02231 D25 -0.89202 0.00030 0.00001 0.01596 0.01597 -0.87604 D26 2.29106 -0.00030 -0.00001 0.00191 0.00190 2.29296 D27 2.25086 0.00035 0.00001 0.02083 0.02084 2.27170 D28 -0.84925 -0.00025 -0.00001 0.00678 0.00677 -0.84248 D29 -0.02584 -0.00003 0.00000 -0.00121 -0.00120 -0.02704 D30 3.13139 -0.00002 0.00000 -0.00044 -0.00044 3.13095 D31 3.10624 -0.00002 0.00000 -0.00139 -0.00137 3.10487 D32 -0.01972 -0.00001 0.00000 -0.00062 -0.00061 -0.02033 D33 -3.13354 -0.00005 0.00000 0.00205 0.00204 -3.13150 D34 0.00789 0.00006 0.00000 -0.00195 -0.00195 0.00594 D35 -0.00706 -0.00006 0.00000 0.00127 0.00127 -0.00579 D36 3.13438 0.00005 0.00000 -0.00273 -0.00272 3.13166 Item Value Threshold Converged? Maximum Force 0.004008 0.000450 NO RMS Force 0.001209 0.000300 NO Maximum Displacement 0.071542 0.001800 NO RMS Displacement 0.016161 0.001200 NO Predicted change in Energy=-2.413812D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002071 0.001361 0.003473 2 6 0 0.005503 0.011615 1.382633 3 6 0 1.178192 0.012761 2.137547 4 6 0 2.371396 0.016509 1.415493 5 6 0 2.413149 0.006332 0.036958 6 6 0 1.216849 0.014827 -0.646653 7 7 0 1.237341 0.017947 -2.122687 8 8 0 2.319346 0.019009 -2.655264 9 8 0 0.170547 0.014744 -2.685106 10 1 0 3.355983 -0.016823 -0.489191 11 7 0 3.685277 0.023517 2.091859 12 8 0 3.858258 0.847633 2.951282 13 8 0 4.488203 -0.786302 1.699958 14 35 0 1.152634 -0.163964 3.998485 15 7 0 -1.326642 0.013152 2.022299 16 8 0 -2.114959 -0.800116 1.608494 17 8 0 -1.526871 0.836693 2.876339 18 1 0 -0.925684 -0.025626 -0.548659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379202 0.000000 3 C 2.436732 1.394667 0.000000 4 C 2.758212 2.366126 1.394674 0.000000 5 C 2.411316 2.758193 2.436727 1.379204 0.000000 6 C 1.377872 2.363338 2.784469 2.363351 1.377872 7 N 2.459008 3.715471 4.260648 3.715480 2.459009 8 O 3.526891 4.653873 4.926796 4.071090 2.693886 9 O 2.693885 4.071086 4.926798 4.653885 3.526892 10 H 3.389952 3.838001 3.412244 2.144374 1.079956 11 N 4.234130 3.747516 2.507525 1.477769 2.416862 12 O 4.927062 4.243030 2.922658 2.293507 3.359972 13 O 4.860438 4.564205 3.433098 2.281731 2.774831 14 Br 4.160679 2.861716 1.869484 2.861783 4.160720 15 N 2.416874 1.477764 2.507484 3.747495 4.234108 16 O 2.774936 2.281727 3.433002 4.564155 4.860437 17 O 3.359881 2.293487 2.922677 4.243025 4.927001 18 H 1.079957 2.144384 3.412253 3.838021 3.389952 6 7 8 9 10 6 C 0.000000 7 N 1.476179 0.000000 8 O 2.291296 1.205974 0.000000 9 O 2.291296 1.205975 2.149011 0.000000 10 H 2.145156 2.675474 2.401619 3.869114 0.000000 11 N 3.686822 4.873891 4.939733 5.930665 2.602283 12 O 4.540456 5.770852 5.872668 6.786883 3.582794 13 O 4.104893 5.082079 4.931574 6.205853 2.581936 14 Br 4.649020 6.124459 6.757741 6.757722 5.001563 15 N 3.686822 4.873904 5.930672 4.939761 5.313705 16 O 4.104968 5.082209 6.205937 4.931788 5.911433 17 O 4.540367 5.770743 6.786798 5.872520 5.991456 18 H 2.145153 2.675469 3.869107 2.401615 4.282089 11 12 13 14 15 11 N 0.000000 12 O 1.203203 0.000000 13 O 1.205854 2.152298 0.000000 14 Br 3.175634 3.072518 4.098360 0.000000 15 N 5.012413 5.333157 5.878389 3.175451 0.000000 16 O 5.878328 6.340148 6.603810 4.098037 1.205853 17 O 5.333212 5.385661 6.340276 3.072502 1.203202 18 H 5.313728 5.991516 5.911436 5.001506 2.602326 16 17 18 16 O 0.000000 17 O 2.152306 0.000000 18 H 2.582154 3.582685 0.000000 Stoichiometry C6H2BrN3O6 Framework group C1[X(C6H2BrN3O6)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453006 -1.205707 0.034099 2 6 0 -0.074013 -1.183048 0.042098 3 6 0 0.664496 0.000039 0.039620 4 6 0 -0.074102 1.183078 0.042111 5 6 0 -1.453099 1.205609 0.034096 6 6 0 -2.119966 -0.000075 0.046147 7 7 0 -3.596135 -0.000133 0.051631 8 8 0 -4.143730 1.074350 0.051353 9 8 0 -4.143645 -1.074660 0.051522 10 1 0 -1.992366 2.140975 0.009875 11 7 0 0.583908 2.506262 0.045335 12 8 0 1.442157 2.692894 0.867694 13 8 0 0.179564 3.301980 -0.765480 14 35 0 2.525323 0.000034 -0.140086 15 7 0 0.584149 -2.506151 0.045310 16 8 0 0.180062 -3.301829 -0.765672 17 8 0 1.442213 -2.692768 0.867865 18 1 0 -1.992204 -2.141114 0.009906 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5517410 0.3435466 0.2199504 Standard basis: CC-pVTZ (5D, 7F) There are 604 symmetry adapted cartesian basis functions of A symmetry. There are 521 symmetry adapted basis functions of A symmetry. 521 basis functions, 1011 primitive gaussians, 604 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1488.2510662688 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 521 RedAO= T EigKep= 3.01D-05 NBF= 521 NBsUse= 521 1.00D-06 EigRej= -1.00D+00 NBFU= 521 Initial guess from the checkpoint file: "/scratch/webmo-5066/567403/Gau-7859.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000126 -0.000001 Ang= 0.01 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) = -3419.35276608 A.U. after 14 cycles NFock= 14 Conv=0.54D-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 0.000222452 0.000193796 -0.000280079 2 6 0.001309324 0.000153625 0.000189442 3 6 0.000015367 -0.000490704 -0.000868045 4 6 -0.001315164 0.000148845 0.000152681 5 6 -0.000216394 0.000192212 -0.000286641 6 6 -0.000005414 0.000214242 0.000433706 7 7 -0.000001028 -0.000904001 0.000184344 8 8 0.002458928 0.000316581 -0.000386782 9 8 -0.002448189 0.000306214 -0.000454715 10 1 0.000186400 -0.000014492 0.000037467 11 7 -0.001019889 -0.000847993 0.001410811 12 8 -0.000706022 0.001989301 0.001623398 13 8 0.001679691 -0.001578110 -0.001715459 14 35 0.000022360 0.000770407 -0.001388209 15 7 0.000981788 -0.000837593 0.001427959 16 8 -0.001624971 -0.001586274 -0.001756856 17 8 0.000648295 0.001990318 0.001644173 18 1 -0.000187533 -0.000016375 0.000032805 ------------------------------------------------------------------- Cartesian Forces: Max 0.002458928 RMS 0.001047685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002732092 RMS 0.000987754 Search for a local minimum. Step number 5 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -9.18D-05 DEPred=-2.41D-04 R= 3.80D-01 Trust test= 3.80D-01 RLast= 8.51D-02 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00523 0.00614 0.00620 0.00666 0.00678 Eigenvalues --- 0.01732 0.01773 0.01828 0.02172 0.02261 Eigenvalues --- 0.02305 0.02310 0.02311 0.02437 0.12028 Eigenvalues --- 0.15929 0.15999 0.19588 0.23503 0.23659 Eigenvalues --- 0.24468 0.24824 0.24997 0.24998 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25009 0.25568 Eigenvalues --- 0.30276 0.33392 0.34399 0.34702 0.35915 Eigenvalues --- 0.35928 0.43384 0.46207 0.46789 0.48531 Eigenvalues --- 0.48593 0.52439 0.89887 0.94572 0.95053 Eigenvalues --- 0.95712 0.96070 0.96271 RFO step: Lambda=-1.41046238D-04 EMin= 5.23149353D-03 Quartic linear search produced a step of -0.38227. Iteration 1 RMS(Cart)= 0.01935929 RMS(Int)= 0.00039116 Iteration 2 RMS(Cart)= 0.00037941 RMS(Int)= 0.00012638 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00012638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60631 0.00035 -0.00060 0.00147 0.00087 2.60718 R2 2.60380 0.00049 0.00040 0.00029 0.00069 2.60449 R3 2.04082 0.00014 0.00038 -0.00037 0.00002 2.04084 R4 2.63554 -0.00218 -0.00370 0.00288 -0.00082 2.63472 R5 2.79257 0.00056 -0.00293 0.00581 0.00288 2.79545 R6 2.63555 -0.00219 -0.00370 0.00287 -0.00083 2.63472 R7 3.53281 -0.00146 -0.00521 0.00402 -0.00119 3.53163 R8 2.60632 0.00035 -0.00060 0.00147 0.00087 2.60719 R9 2.79258 0.00056 -0.00293 0.00580 0.00287 2.79545 R10 2.60380 0.00049 0.00040 0.00028 0.00069 2.60449 R11 2.04082 0.00014 0.00038 -0.00037 0.00002 2.04084 R12 2.78957 0.00066 -0.00376 0.00724 0.00348 2.79305 R13 2.27896 0.00238 0.00208 -0.00154 0.00054 2.27951 R14 2.27896 0.00238 0.00208 -0.00154 0.00054 2.27951 R15 2.27372 0.00242 0.00197 -0.00135 0.00062 2.27434 R16 2.27873 0.00273 0.00185 -0.00096 0.00089 2.27963 R17 2.27873 0.00273 0.00185 -0.00096 0.00089 2.27962 R18 2.27372 0.00243 0.00197 -0.00135 0.00062 2.27434 A1 2.05958 -0.00040 -0.00125 0.00131 0.00006 2.05964 A2 2.11013 0.00007 0.00112 -0.00191 -0.00079 2.10934 A3 2.11344 0.00033 0.00013 0.00059 0.00072 2.11416 A4 2.14524 -0.00003 -0.00066 0.00048 -0.00019 2.14505 A5 2.01597 0.00184 0.00422 -0.00195 0.00227 2.01824 A6 2.12196 -0.00180 -0.00355 0.00148 -0.00207 2.11989 A7 2.02544 0.00110 0.00292 -0.00220 0.00074 2.02617 A8 2.12614 -0.00051 -0.00098 0.00112 0.00017 2.12632 A9 2.12622 -0.00053 -0.00099 0.00110 0.00014 2.12636 A10 2.14522 -0.00003 -0.00066 0.00049 -0.00018 2.14504 A11 2.12200 -0.00182 -0.00356 0.00147 -0.00209 2.11991 A12 2.01594 0.00185 0.00423 -0.00194 0.00229 2.01823 A13 2.05959 -0.00040 -0.00126 0.00131 0.00006 2.05965 A14 2.11011 0.00007 0.00112 -0.00191 -0.00079 2.10932 A15 2.11344 0.00033 0.00013 0.00059 0.00072 2.11416 A16 2.13093 -0.00023 0.00093 -0.00139 -0.00045 2.13048 A17 2.07607 0.00012 -0.00046 0.00070 0.00023 2.07630 A18 2.07607 0.00012 -0.00046 0.00069 0.00023 2.07630 A19 2.04208 -0.00056 -0.00021 -0.00091 -0.00178 2.04030 A20 2.04208 -0.00056 -0.00021 -0.00091 -0.00178 2.04030 A21 2.19902 0.00112 0.00043 0.00207 0.00185 2.20087 A22 2.04653 -0.00127 -0.00184 -0.00043 -0.00230 2.04423 A23 2.02648 -0.00001 0.00026 -0.00051 -0.00028 2.02620 A24 2.20980 0.00126 0.00139 0.00062 0.00198 2.21178 A25 2.02648 -0.00001 0.00025 -0.00049 -0.00027 2.02621 A26 2.04651 -0.00126 -0.00182 -0.00043 -0.00229 2.04422 A27 2.20982 0.00125 0.00138 0.00062 0.00197 2.21179 D1 -0.01886 0.00003 0.00152 -0.00116 0.00037 -0.01849 D2 3.12896 -0.00009 -0.00035 -0.00319 -0.00353 3.12543 D3 3.11308 -0.00001 0.00159 -0.00198 -0.00039 3.11270 D4 -0.02228 -0.00013 -0.00028 -0.00402 -0.00429 -0.02657 D5 0.02703 -0.00009 -0.00047 -0.00183 -0.00229 0.02474 D6 -3.13096 -0.00008 -0.00018 -0.00175 -0.00192 -3.13289 D7 -3.10489 -0.00006 -0.00054 -0.00099 -0.00153 -3.10642 D8 0.02030 -0.00005 -0.00025 -0.00091 -0.00116 0.01914 D9 0.01092 0.00003 -0.00241 0.00379 0.00138 0.01230 D10 -3.02127 -0.00057 -0.01336 0.00354 -0.00983 -3.03110 D11 -3.13728 0.00018 -0.00042 0.00593 0.00552 -3.13175 D12 0.11372 -0.00043 -0.01137 0.00568 -0.00568 0.10804 D13 0.84272 -0.00064 0.00266 -0.04745 -0.04478 0.79793 D14 -2.27141 0.00000 0.00801 -0.03641 -0.02840 -2.29981 D15 -2.29274 -0.00077 0.00081 -0.04945 -0.04863 -2.34137 D16 0.87632 -0.00013 0.00616 -0.03841 -0.03225 0.84407 D17 -0.01093 -0.00003 0.00240 -0.00377 -0.00136 -0.01229 D18 3.13728 -0.00018 0.00040 -0.00590 -0.00551 3.13177 D19 3.02125 0.00057 0.01336 -0.00352 0.00985 3.03110 D20 -0.11372 0.00043 0.01135 -0.00565 0.00570 -0.10802 D21 0.01889 -0.00003 -0.00151 0.00111 -0.00040 0.01848 D22 -3.11304 0.00000 -0.00157 0.00192 0.00035 -3.11269 D23 -3.12895 0.00009 0.00038 0.00313 0.00350 -3.12545 D24 0.02231 0.00013 0.00032 0.00394 0.00426 0.02656 D25 -0.87604 0.00012 -0.00611 0.03818 0.03207 -0.84397 D26 2.29296 0.00077 -0.00073 0.04964 0.04891 2.34187 D27 2.27170 -0.00001 -0.00797 0.03619 0.02822 2.29992 D28 -0.84248 0.00064 -0.00259 0.04765 0.04506 -0.79742 D29 -0.02704 0.00009 0.00046 0.00185 0.00231 -0.02473 D30 3.13095 0.00008 0.00017 0.00177 0.00194 3.13289 D31 3.10487 0.00006 0.00052 0.00103 0.00154 3.10641 D32 -0.02033 0.00005 0.00023 0.00094 0.00117 -0.01915 D33 -3.13150 -0.00031 -0.00078 -0.03107 -0.03183 3.11985 D34 0.00594 0.00030 0.00075 0.03061 0.03133 0.03728 D35 -0.00579 -0.00030 -0.00049 -0.03101 -0.03148 -0.03727 D36 3.13166 0.00031 0.00104 0.03067 0.03169 -3.11984 Item Value Threshold Converged? Maximum Force 0.002732 0.000450 NO RMS Force 0.000988 0.000300 NO Maximum Displacement 0.069935 0.001800 NO RMS Displacement 0.019383 0.001200 NO Predicted change in Energy=-1.289607D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001925 -0.008362 0.003135 2 6 0 0.005601 0.005494 1.382723 3 6 0 1.178195 0.007688 2.136979 4 6 0 2.371295 0.010346 1.415596 5 6 0 2.413343 -0.003412 0.036641 6 6 0 1.216891 0.002009 -0.647474 7 7 0 1.237434 -0.001235 -2.125346 8 8 0 2.320116 0.031510 -2.656190 9 8 0 0.169794 0.027104 -2.686071 10 1 0 3.356711 -0.027642 -0.488520 11 7 0 3.684813 0.025243 2.095850 12 8 0 3.839001 0.833974 2.973723 13 8 0 4.508709 -0.749294 1.675720 14 35 0 1.152598 -0.148568 3.999115 15 7 0 -1.326346 0.014987 2.026241 16 8 0 -2.134923 -0.763268 1.583813 17 8 0 -1.508184 0.823118 2.899362 18 1 0 -0.926378 -0.036424 -0.548037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379663 0.000000 3 C 2.436629 1.394233 0.000000 4 C 2.758498 2.365927 1.394234 0.000000 5 C 2.411656 2.758485 2.436624 1.379665 0.000000 6 C 1.378239 2.364093 2.784727 2.364101 1.378238 7 N 2.461090 3.718064 4.262746 3.718070 2.461088 8 O 3.528117 4.655156 4.927375 4.072163 2.694670 9 O 2.694673 4.072162 4.927378 4.655165 3.528116 10 H 3.390676 3.838305 3.411806 2.144328 1.079964 11 N 4.236065 3.747738 2.507016 1.479289 2.420289 12 O 4.925148 4.232330 2.909086 2.293531 3.370485 13 O 4.863911 4.575318 3.446462 2.283256 2.762875 14 Br 4.160717 2.860917 1.868856 2.860952 4.160739 15 N 2.420291 1.479287 2.506999 3.747727 4.236051 16 O 2.763068 2.283260 3.446319 4.575235 4.863933 17 O 3.370448 2.293523 2.909087 4.232318 4.925109 18 H 1.079965 2.144336 3.411816 3.838319 3.390675 6 7 8 9 10 6 C 0.000000 7 N 1.478019 0.000000 8 O 2.291925 1.206263 0.000000 9 O 2.291925 1.206263 2.150535 0.000000 10 H 2.145920 2.677916 2.403502 3.871520 0.000000 11 N 3.690122 4.879432 4.944120 5.934823 2.605650 12 O 4.547603 5.785001 5.886161 6.793187 3.600294 13 O 4.098506 5.070398 4.915795 6.201145 2.555741 14 Br 4.649472 6.126820 6.759335 6.759325 5.001160 15 N 3.690118 4.879437 5.934823 4.944134 5.315718 16 O 4.098652 5.070635 6.201344 4.916128 5.915552 17 O 4.547560 5.784952 6.793135 5.886111 5.989052 18 H 2.145919 2.677914 3.871518 2.403501 4.283512 11 12 13 14 15 11 N 0.000000 12 O 1.203529 0.000000 13 O 1.206326 2.154080 0.000000 14 Br 3.172498 3.038681 4.125835 0.000000 15 N 5.011653 5.315005 5.895325 3.172404 0.000000 16 O 5.895189 6.338044 6.644282 4.125449 1.206325 17 O 5.315021 5.347713 6.338200 3.038649 1.203529 18 H 5.315734 5.989093 5.915526 5.001131 2.605671 16 17 18 16 O 0.000000 17 O 2.154087 0.000000 18 H 2.556104 3.600260 0.000000 Stoichiometry C6H2BrN3O6 Framework group C1[X(C6H2BrN3O6)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453331 -1.205906 0.023433 2 6 0 -0.073882 -1.182965 0.031373 3 6 0 0.663943 0.000035 0.027985 4 6 0 -0.073999 1.182963 0.031340 5 6 0 -1.453453 1.205751 0.023403 6 6 0 -2.120778 -0.000110 0.034153 7 7 0 -3.598793 -0.000184 0.037198 8 8 0 -4.144548 1.075057 0.070045 9 8 0 -4.144442 -1.075478 0.070079 10 1 0 -1.991823 2.141652 -0.000469 11 7 0 0.587919 2.505866 0.040690 12 8 0 1.466989 2.673950 0.845343 13 8 0 0.153043 3.322223 -0.733692 14 35 0 2.525573 0.000083 -0.136193 15 7 0 0.588192 -2.505787 0.040781 16 8 0 0.153782 -3.322059 -0.733949 17 8 0 1.467195 -2.673763 0.845528 18 1 0 -1.991611 -2.141860 -0.000407 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5528294 0.3435565 0.2195834 Standard basis: CC-pVTZ (5D, 7F) There are 604 symmetry adapted cartesian basis functions of A symmetry. There are 521 symmetry adapted basis functions of A symmetry. 521 basis functions, 1011 primitive gaussians, 604 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1488.7760579667 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 521 RedAO= T EigKep= 3.02D-05 NBF= 521 NBsUse= 521 1.00D-06 EigRej= -1.00D+00 NBFU= 521 Initial guess from the checkpoint file: "/scratch/webmo-5066/567403/Gau-7859.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000923 -0.000010 Ang= 0.11 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) = -3419.35267141 A.U. after 14 cycles NFock= 14 Conv=0.59D-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 0.000284038 -0.000245342 -0.000134421 2 6 0.000846803 -0.000281596 0.000632885 3 6 0.000004418 0.000216529 -0.000477139 4 6 -0.000871997 -0.000299553 0.000621054 5 6 -0.000277568 -0.000246834 -0.000142867 6 6 0.000000689 -0.002570238 0.000335596 7 7 -0.000039814 0.009847547 0.001459484 8 8 0.001718271 -0.003516269 -0.000625715 9 8 -0.001686263 -0.003523344 -0.000672850 10 1 0.000160073 -0.000020467 0.000062576 11 7 -0.000767000 0.001099807 -0.001412268 12 8 0.000089538 0.000711451 0.001618441 13 8 0.001210369 -0.001454956 -0.000376520 14 35 0.000013187 -0.000037673 -0.000772700 15 7 0.000823166 0.001061929 -0.001344600 16 8 -0.001199428 -0.001444907 -0.000426463 17 8 -0.000146151 0.000725259 0.001597258 18 1 -0.000162330 -0.000021343 0.000058248 ------------------------------------------------------------------- Cartesian Forces: Max 0.009847547 RMS 0.001732029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003646023 RMS 0.000967827 Search for a local minimum. Step number 6 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= 9.47D-05 DEPred=-1.29D-04 R=-7.34D-01 Trust test=-7.34D-01 RLast= 1.30D-01 DXMaxT set to 1.26D-01 ITU= -1 0 0 -1 1 0 Eigenvalues --- 0.00120 0.00614 0.00629 0.00667 0.01727 Eigenvalues --- 0.01773 0.01827 0.02145 0.02261 0.02303 Eigenvalues --- 0.02310 0.02311 0.02411 0.11121 0.12087 Eigenvalues --- 0.15748 0.15999 0.19523 0.23295 0.23504 Eigenvalues --- 0.23767 0.24858 0.24997 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25001 0.25134 0.25520 Eigenvalues --- 0.30075 0.31475 0.34399 0.34762 0.35915 Eigenvalues --- 0.35932 0.43385 0.46077 0.46788 0.48531 Eigenvalues --- 0.48553 0.52812 0.78101 0.94572 0.95053 Eigenvalues --- 0.95217 0.95864 0.96271 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.73367565D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.36078 0.63922 Iteration 1 RMS(Cart)= 0.03709778 RMS(Int)= 0.00125790 Iteration 2 RMS(Cart)= 0.00133630 RMS(Int)= 0.00005801 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00005800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60718 -0.00017 -0.00056 0.00186 0.00130 2.60849 R2 2.60449 -0.00023 -0.00044 -0.00039 -0.00084 2.60366 R3 2.04084 0.00011 -0.00001 -0.00070 -0.00071 2.04013 R4 2.63472 -0.00061 0.00052 0.00372 0.00424 2.63896 R5 2.79545 0.00040 -0.00184 0.01012 0.00829 2.80373 R6 2.63472 -0.00061 0.00053 0.00369 0.00422 2.63894 R7 3.53163 -0.00077 0.00076 0.00191 0.00267 3.53430 R8 2.60719 -0.00017 -0.00056 0.00186 0.00131 2.60850 R9 2.79545 0.00040 -0.00184 0.01012 0.00829 2.80374 R10 2.60449 -0.00023 -0.00044 -0.00040 -0.00084 2.60365 R11 2.04084 0.00011 -0.00001 -0.00070 -0.00071 2.04013 R12 2.79305 -0.00017 -0.00222 0.01299 0.01077 2.80382 R13 2.27951 0.00172 -0.00035 -0.00533 -0.00568 2.27383 R14 2.27951 0.00172 -0.00035 -0.00534 -0.00568 2.27382 R15 2.27434 0.00167 -0.00039 -0.00479 -0.00519 2.26915 R16 2.27963 0.00189 -0.00057 -0.00401 -0.00458 2.27505 R17 2.27962 0.00189 -0.00057 -0.00401 -0.00458 2.27504 R18 2.27434 0.00167 -0.00039 -0.00479 -0.00518 2.26916 A1 2.05964 -0.00009 -0.00004 0.00146 0.00141 2.06106 A2 2.10934 -0.00009 0.00050 -0.00358 -0.00308 2.10626 A3 2.11416 0.00018 -0.00046 0.00211 0.00165 2.11581 A4 2.14505 -0.00013 0.00012 0.00145 0.00156 2.14662 A5 2.01824 -0.00014 -0.00145 -0.00318 -0.00462 2.01361 A6 2.11989 0.00027 0.00132 0.00174 0.00306 2.12296 A7 2.02617 0.00036 -0.00047 -0.00422 -0.00469 2.02148 A8 2.12632 -0.00018 -0.00011 0.00221 0.00211 2.12843 A9 2.12636 -0.00019 -0.00009 0.00215 0.00207 2.12844 A10 2.14504 -0.00013 0.00012 0.00146 0.00157 2.14661 A11 2.11991 0.00027 0.00134 0.00170 0.00305 2.12296 A12 2.01823 -0.00014 -0.00146 -0.00315 -0.00461 2.01362 A13 2.05965 -0.00010 -0.00004 0.00145 0.00141 2.06106 A14 2.10932 -0.00009 0.00050 -0.00358 -0.00307 2.10625 A15 2.11416 0.00018 -0.00046 0.00211 0.00165 2.11581 A16 2.13048 0.00009 0.00029 -0.00161 -0.00132 2.12916 A17 2.07630 -0.00004 -0.00015 0.00081 0.00066 2.07696 A18 2.07630 -0.00004 -0.00015 0.00080 0.00066 2.07696 A19 2.04030 0.00004 0.00114 -0.00194 -0.00111 2.03920 A20 2.04030 0.00004 0.00114 -0.00194 -0.00110 2.03920 A21 2.20087 0.00035 -0.00118 0.00538 0.00390 2.20476 A22 2.04423 0.00008 0.00147 -0.00124 0.00026 2.04449 A23 2.02620 0.00006 0.00018 -0.00107 -0.00087 2.02533 A24 2.21178 -0.00009 -0.00126 0.00210 0.00086 2.21263 A25 2.02621 0.00005 0.00017 -0.00106 -0.00086 2.02535 A26 2.04422 0.00008 0.00146 -0.00125 0.00024 2.04446 A27 2.21179 -0.00009 -0.00126 0.00208 0.00085 2.21264 D1 -0.01849 -0.00004 -0.00024 -0.00250 -0.00274 -0.02123 D2 3.12543 -0.00009 0.00226 -0.00683 -0.00457 3.12086 D3 3.11270 0.00002 0.00025 -0.00418 -0.00393 3.10876 D4 -0.02657 -0.00002 0.00274 -0.00851 -0.00576 -0.03233 D5 0.02474 0.00007 0.00147 -0.00359 -0.00213 0.02261 D6 -3.13289 0.00010 0.00123 -0.00320 -0.00197 -3.13486 D7 -3.10642 0.00001 0.00098 -0.00187 -0.00090 -3.10732 D8 0.01914 0.00004 0.00074 -0.00148 -0.00074 0.01840 D9 0.01230 0.00002 -0.00088 0.00788 0.00699 0.01929 D10 -3.03110 0.00004 0.00628 0.00614 0.01242 -3.01868 D11 -3.13175 0.00006 -0.00353 0.01245 0.00892 -3.12284 D12 0.10804 0.00008 0.00363 0.01071 0.01435 0.12238 D13 0.79793 0.00038 0.02863 -0.09942 -0.07080 0.72713 D14 -2.29981 -0.00054 0.01815 -0.09428 -0.07613 -2.37593 D15 -2.34137 0.00034 0.03109 -0.10368 -0.07260 -2.41397 D16 0.84407 -0.00058 0.02061 -0.09854 -0.07792 0.76615 D17 -0.01229 -0.00002 0.00087 -0.00782 -0.00694 -0.01924 D18 3.13177 -0.00007 0.00352 -0.01237 -0.00885 3.12292 D19 3.03110 -0.00004 -0.00629 -0.00608 -0.01237 3.01873 D20 -0.10802 -0.00008 -0.00364 -0.01062 -0.01427 -0.12229 D21 0.01848 0.00004 0.00026 0.00239 0.00265 0.02114 D22 -3.11269 -0.00002 -0.00023 0.00404 0.00382 -3.10887 D23 -3.12545 0.00009 -0.00224 0.00669 0.00445 -3.12099 D24 0.02656 0.00002 -0.00272 0.00835 0.00562 0.03219 D25 -0.84397 0.00060 -0.02050 0.09861 0.07811 -0.76586 D26 2.34187 -0.00036 -0.03126 0.10351 0.07224 2.41411 D27 2.29992 0.00056 -0.01804 0.09437 0.07633 2.37626 D28 -0.79742 -0.00041 -0.02880 0.09927 0.07047 -0.72695 D29 -0.02473 -0.00007 -0.00148 0.00364 0.00217 -0.02256 D30 3.13289 -0.00010 -0.00124 0.00325 0.00201 3.13490 D31 3.10641 -0.00001 -0.00099 0.00195 0.00096 3.10738 D32 -0.01915 -0.00004 -0.00075 0.00155 0.00080 -0.01835 D33 3.11985 0.00362 0.02035 0.01229 0.03264 -3.13070 D34 0.03728 -0.00365 -0.02003 -0.01360 -0.03363 0.00365 D35 -0.03727 0.00365 0.02012 0.01265 0.03277 -0.00450 D36 -3.11984 -0.00362 -0.02025 -0.01324 -0.03349 3.12985 Item Value Threshold Converged? Maximum Force 0.003646 0.000450 NO RMS Force 0.000968 0.000300 NO Maximum Displacement 0.136095 0.001800 NO RMS Displacement 0.037066 0.001200 NO Predicted change in Energy=-2.508493D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002725 -0.005244 0.004815 2 6 0 0.005410 0.009315 1.385087 3 6 0 1.178136 0.007556 2.143279 4 6 0 2.371433 0.014200 1.417938 5 6 0 2.412484 -0.000211 0.038266 6 6 0 1.216866 0.003573 -0.646419 7 7 0 1.237479 -0.003027 -2.129977 8 8 0 2.318578 -0.006635 -2.658218 9 8 0 0.171498 -0.012031 -2.688031 10 1 0 3.356745 -0.024785 -0.484493 11 7 0 3.692411 0.036806 2.093064 12 8 0 3.820793 0.788675 3.020476 13 8 0 4.539211 -0.677421 1.621688 14 35 0 1.152640 -0.167146 4.005197 15 7 0 -1.333877 0.026542 2.023281 16 8 0 -2.164312 -0.691250 1.528786 17 8 0 -1.491078 0.778131 2.946479 18 1 0 -0.926547 -0.033781 -0.543959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380351 0.000000 3 C 2.440243 1.396476 0.000000 4 C 2.758273 2.366256 1.396468 0.000000 5 C 2.409996 2.758264 2.440237 1.380357 0.000000 6 C 1.377796 2.365306 2.789970 2.365313 1.377791 7 N 2.466162 3.724757 4.273681 3.724761 2.466155 8 O 3.529153 4.658252 4.935098 4.076552 2.698126 9 O 2.698138 4.076559 4.935106 4.658260 3.529144 10 H 3.389581 3.837700 3.413587 2.142803 1.079589 11 N 4.239851 3.754459 2.514946 1.483674 2.421111 12 O 4.929723 4.223630 2.891930 2.295340 3.391055 13 O 4.862695 4.591616 3.469593 2.284538 2.736568 14 Br 4.165522 2.865703 1.870269 2.865703 4.165527 15 N 2.421100 1.483671 2.514949 3.754453 4.239837 16 O 2.736630 2.284543 3.469566 4.591615 4.862740 17 O 3.390946 2.295322 2.891993 4.223627 4.929637 18 H 1.079590 2.142806 3.413598 3.837709 3.389578 6 7 8 9 10 6 C 0.000000 7 N 1.483716 0.000000 8 O 2.293733 1.203257 0.000000 9 O 2.293735 1.203255 2.147294 0.000000 10 H 2.146184 2.683166 2.408983 3.873183 0.000000 11 N 3.692451 4.884911 4.946108 5.937852 2.600052 12 O 4.565407 5.816139 5.927625 6.822430 3.627929 13 O 4.079955 5.042938 4.868137 6.171980 2.502031 14 Br 4.655191 6.137955 6.766555 6.766536 5.003565 15 N 3.692441 4.884905 5.937842 4.946121 5.319164 16 O 4.080032 5.043052 6.172196 4.868151 5.914351 17 O 4.565284 5.815981 6.822168 5.927582 5.993133 18 H 2.146186 2.683171 3.873199 2.408988 4.283715 11 12 13 14 15 11 N 0.000000 12 O 1.200784 0.000000 13 O 1.203905 2.149924 0.000000 14 Br 3.185637 3.000385 4.172572 0.000000 15 N 5.026782 5.305268 5.928744 3.185635 0.000000 16 O 5.928716 6.343248 6.704181 4.172465 1.203899 17 O 5.305322 5.312397 6.343350 3.000613 1.200788 18 H 5.319177 5.993235 5.914289 5.003561 2.600054 16 17 18 16 O 0.000000 17 O 2.149925 0.000000 18 H 2.502119 3.627817 0.000000 Stoichiometry C6H2BrN3O6 Framework group C1[X(C6H2BrN3O6)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452264 -1.205000 0.033325 2 6 0 -0.072099 -1.183127 0.039480 3 6 0 0.669704 0.000004 0.030793 4 6 0 -0.072092 1.183129 0.039494 5 6 0 -1.452263 1.204996 0.033396 6 6 0 -2.120236 0.000001 0.043707 7 7 0 -3.603950 0.000006 0.046092 8 8 0 -4.147171 1.073660 0.043563 9 8 0 -4.147186 -1.073634 0.042588 10 1 0 -1.988229 2.141859 0.010139 11 7 0 0.584742 2.513394 0.055384 12 8 0 1.514818 2.656184 0.801342 13 8 0 0.097331 3.352098 -0.657633 14 35 0 2.530704 -0.000006 -0.155182 15 7 0 0.584732 -2.513388 0.055469 16 8 0 0.097483 -3.352083 -0.657660 17 8 0 1.514560 -2.656213 0.801736 18 1 0 -1.988237 -2.141856 0.009963 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5534237 0.3431068 0.2184912 Standard basis: CC-pVTZ (5D, 7F) There are 604 symmetry adapted cartesian basis functions of A symmetry. There are 521 symmetry adapted basis functions of A symmetry. 521 basis functions, 1011 primitive gaussians, 604 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1488.5336117138 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 521 RedAO= T EigKep= 3.09D-05 NBF= 521 NBsUse= 521 1.00D-06 EigRej= -1.00D+00 NBFU= 521 Initial guess from the checkpoint file: "/scratch/webmo-5066/567403/Gau-7859.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001713 0.000030 Ang= 0.20 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) = -3419.35268329 A.U. after 15 cycles NFock= 15 Conv=0.70D-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 0.000590091 0.000183097 0.000288105 2 6 0.000342612 -0.000377535 0.001334657 3 6 0.000020031 0.000219212 -0.001634643 4 6 -0.000372883 -0.000375372 0.001318633 5 6 -0.000597235 0.000183757 0.000273995 6 6 0.000019194 0.000155887 -0.001417772 7 7 -0.000100905 -0.001215204 0.007697592 8 8 0.005318183 0.000464600 -0.002500913 9 8 -0.005251698 0.000441480 -0.002647979 10 1 0.000300831 0.000131823 -0.000147848 11 7 -0.005926423 0.000029702 -0.002830974 12 8 0.001525256 0.003690748 0.004247601 13 8 0.004337520 -0.003568351 -0.001900771 14 35 0.000014067 -0.000250465 -0.001443590 15 7 0.006000389 0.000072377 -0.002670457 16 8 -0.004269201 -0.003594799 -0.002017518 17 8 -0.001652338 0.003676603 0.004207112 18 1 -0.000297491 0.000132442 -0.000155231 ------------------------------------------------------------------- Cartesian Forces: Max 0.007697592 RMS 0.002607071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005915017 RMS 0.001685144 Search for a local minimum. Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 6 7 5 DE= 8.28D-05 DEPred=-2.51D-04 R=-3.30D-01 Trust test=-3.30D-01 RLast= 3.23D-01 DXMaxT set to 6.31D-02 ITU= -1 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57686. Iteration 1 RMS(Cart)= 0.03047459 RMS(Int)= 0.00091644 Iteration 2 RMS(Cart)= 0.00095972 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60849 -0.00070 -0.00125 0.00000 -0.00125 2.60723 R2 2.60366 -0.00066 0.00008 0.00000 0.00008 2.60374 R3 2.04013 0.00033 0.00040 0.00000 0.00040 2.04053 R4 2.63896 -0.00106 -0.00197 0.00000 -0.00197 2.63699 R5 2.80373 -0.00028 -0.00644 0.00000 -0.00644 2.79729 R6 2.63894 -0.00105 -0.00196 0.00000 -0.00196 2.63699 R7 3.53430 -0.00141 -0.00086 0.00000 -0.00086 3.53344 R8 2.60850 -0.00069 -0.00126 0.00000 -0.00126 2.60724 R9 2.80374 -0.00027 -0.00644 0.00000 -0.00644 2.79730 R10 2.60365 -0.00066 0.00009 0.00000 0.00009 2.60374 R11 2.04013 0.00033 0.00040 0.00000 0.00040 2.04053 R12 2.80382 -0.00255 -0.00822 0.00000 -0.00822 2.79560 R13 2.27383 0.00587 0.00296 0.00000 0.00296 2.27679 R14 2.27382 0.00588 0.00297 0.00000 0.00297 2.27679 R15 2.26915 0.00576 0.00264 0.00000 0.00264 2.27179 R16 2.27505 0.00591 0.00212 0.00000 0.00212 2.27718 R17 2.27504 0.00592 0.00213 0.00000 0.00213 2.27717 R18 2.26916 0.00575 0.00263 0.00000 0.00263 2.27179 A1 2.06106 -0.00013 -0.00085 0.00000 -0.00085 2.06021 A2 2.10626 0.00005 0.00223 0.00000 0.00223 2.10849 A3 2.11581 0.00008 -0.00137 0.00000 -0.00137 2.11444 A4 2.14662 -0.00049 -0.00079 0.00000 -0.00079 2.14582 A5 2.01361 -0.00073 0.00136 0.00000 0.00136 2.01497 A6 2.12296 0.00122 -0.00057 0.00000 -0.00057 2.12238 A7 2.02148 0.00091 0.00228 0.00000 0.00228 2.02377 A8 2.12843 -0.00048 -0.00132 0.00000 -0.00132 2.12711 A9 2.12844 -0.00046 -0.00128 0.00000 -0.00128 2.12716 A10 2.14661 -0.00049 -0.00080 0.00000 -0.00080 2.14581 A11 2.12296 0.00123 -0.00055 0.00000 -0.00055 2.12241 A12 2.01362 -0.00074 0.00134 0.00000 0.00134 2.01496 A13 2.06106 -0.00013 -0.00085 0.00000 -0.00085 2.06022 A14 2.10625 0.00005 0.00223 0.00000 0.00223 2.10847 A15 2.11581 0.00008 -0.00137 0.00000 -0.00137 2.11445 A16 2.12916 0.00034 0.00102 0.00000 0.00102 2.13018 A17 2.07696 -0.00017 -0.00051 0.00000 -0.00052 2.07645 A18 2.07696 -0.00017 -0.00051 0.00000 -0.00051 2.07644 A19 2.03920 -0.00006 0.00166 0.00000 0.00166 2.04086 A20 2.03920 -0.00007 0.00166 0.00000 0.00166 2.04086 A21 2.20476 0.00014 -0.00331 0.00000 -0.00331 2.20145 A22 2.04449 0.00093 0.00118 0.00000 0.00118 2.04567 A23 2.02533 -0.00003 0.00066 0.00000 0.00067 2.02600 A24 2.21263 -0.00091 -0.00163 0.00000 -0.00163 2.21100 A25 2.02535 -0.00003 0.00066 0.00000 0.00066 2.02601 A26 2.04446 0.00093 0.00118 0.00000 0.00119 2.04565 A27 2.21264 -0.00091 -0.00163 0.00000 -0.00162 2.21102 D1 -0.02123 0.00006 0.00137 0.00000 0.00137 -0.01986 D2 3.12086 0.00006 0.00468 0.00000 0.00468 3.12553 D3 3.10876 0.00009 0.00249 0.00000 0.00249 3.11125 D4 -0.03233 0.00009 0.00580 0.00000 0.00580 -0.02653 D5 0.02261 -0.00001 0.00255 0.00000 0.00255 0.02516 D6 -3.13486 0.00001 0.00224 0.00000 0.00225 -3.13261 D7 -3.10732 -0.00004 0.00140 0.00000 0.00140 -3.10592 D8 0.01840 -0.00002 0.00109 0.00000 0.00109 0.01950 D9 0.01929 -0.00008 -0.00483 0.00000 -0.00483 0.01446 D10 -3.01868 0.00027 -0.00150 0.00000 -0.00150 -3.02018 D11 -3.12284 -0.00008 -0.00833 0.00000 -0.00833 -3.13117 D12 0.12238 0.00027 -0.00500 0.00000 -0.00500 0.11738 D13 0.72713 0.00027 0.06668 0.00000 0.06668 0.79381 D14 -2.37593 0.00045 0.06029 0.00000 0.06029 -2.31564 D15 -2.41397 0.00027 0.06993 0.00000 0.06993 -2.34403 D16 0.76615 0.00045 0.06355 0.00000 0.06355 0.82970 D17 -0.01924 0.00008 0.00479 0.00000 0.00479 -0.01445 D18 3.12292 0.00008 0.00828 0.00000 0.00828 3.13121 D19 3.01873 -0.00027 0.00146 0.00000 0.00146 3.02019 D20 -0.12229 -0.00027 0.00494 0.00000 0.00494 -0.11735 D21 0.02114 -0.00006 -0.00130 0.00000 -0.00130 0.01984 D22 -3.10887 -0.00009 -0.00241 0.00000 -0.00241 -3.11128 D23 -3.12099 -0.00006 -0.00459 0.00000 -0.00459 -3.12558 D24 0.03219 -0.00009 -0.00570 0.00000 -0.00570 0.02649 D25 -0.76586 -0.00046 -0.06356 0.00000 -0.06356 -0.82942 D26 2.41411 -0.00026 -0.06989 0.00000 -0.06989 2.34422 D27 2.37626 -0.00046 -0.06031 0.00000 -0.06032 2.31594 D28 -0.72695 -0.00026 -0.06664 0.00000 -0.06664 -0.79360 D29 -0.02256 0.00001 -0.00258 0.00000 -0.00259 -0.02515 D30 3.13490 -0.00001 -0.00228 0.00000 -0.00228 3.13262 D31 3.10738 0.00004 -0.00145 0.00000 -0.00145 3.10593 D32 -0.01835 0.00002 -0.00114 0.00000 -0.00114 -0.01949 D33 -3.13070 -0.00049 -0.00046 0.00000 -0.00046 -3.13116 D34 0.00365 0.00047 0.00132 0.00000 0.00132 0.00497 D35 -0.00450 -0.00047 -0.00074 0.00000 -0.00075 -0.00524 D36 3.12985 0.00050 0.00104 0.00000 0.00104 3.13089 Item Value Threshold Converged? Maximum Force 0.005915 0.000450 NO RMS Force 0.001685 0.000300 NO Maximum Displacement 0.121064 0.001800 NO RMS Displacement 0.030504 0.001200 NO Predicted change in Energy=-9.088328D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002347 -0.001409 0.004062 2 6 0 0.005462 0.010670 1.383694 3 6 0 1.178168 0.010589 2.139996 4 6 0 2.371413 0.015560 1.416550 5 6 0 2.412868 0.003588 0.037533 6 6 0 1.216856 0.010090 -0.646536 7 7 0 1.237399 0.009105 -2.125761 8 8 0 2.319023 0.008182 -2.656508 9 8 0 0.170947 0.003438 -2.686339 10 1 0 3.356307 -0.020173 -0.487183 11 7 0 3.688313 0.029152 2.092408 12 8 0 3.841733 0.823773 2.981382 13 8 0 4.510677 -0.741486 1.665875 14 35 0 1.152636 -0.165275 4.001348 15 7 0 -1.329722 0.018830 2.022754 16 8 0 -2.136703 -0.755310 1.573779 17 8 0 -1.511080 0.813003 2.906856 18 1 0 -0.926051 -0.029058 -0.546650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379688 0.000000 3 C 2.438219 1.395432 0.000000 4 C 2.758240 2.366185 1.395433 0.000000 5 C 2.410759 2.758225 2.438213 1.379692 0.000000 6 C 1.377840 2.364172 2.786800 2.364182 1.377838 7 N 2.462034 3.719402 4.266168 3.719408 2.462031 8 O 3.527848 4.655728 4.930315 4.073402 2.695679 9 O 2.695683 4.073402 4.930320 4.655738 3.527845 10 H 3.389797 3.837877 3.412815 2.143710 1.079801 11 N 4.236563 3.750468 2.510665 1.480268 2.418661 12 O 4.928108 4.234468 2.909257 2.294286 3.373515 13 O 4.861520 4.576279 3.449062 2.282922 2.758158 14 Br 4.162730 2.863404 1.869816 2.863442 4.162755 15 N 2.418664 1.480264 2.510643 3.750453 4.236545 16 O 2.758245 2.282921 3.448996 4.576251 4.861541 17 O 3.373416 2.294266 2.909294 4.234463 4.928035 18 H 1.079801 2.143717 3.412825 3.837892 3.389796 6 7 8 9 10 6 C 0.000000 7 N 1.479368 0.000000 8 O 2.292327 1.204825 0.000000 9 O 2.292328 1.204824 2.148288 0.000000 10 H 2.145591 2.678725 2.404731 3.870835 0.000000 11 N 3.689211 4.878558 4.942428 5.933713 2.601336 12 O 4.551247 5.790436 5.896578 6.802255 3.602613 13 O 4.094065 5.065001 4.903911 6.191118 2.547257 14 Br 4.651635 6.130177 6.761479 6.761460 5.002413 15 N 3.689206 4.878564 5.933712 4.942449 5.316030 16 O 4.094142 5.065126 6.191263 4.904035 5.912796 17 O 4.551142 5.790304 6.802091 5.896477 5.992090 18 H 2.145591 2.678724 3.870838 2.404730 4.282780 11 12 13 14 15 11 N 0.000000 12 O 1.202179 0.000000 13 O 1.205029 2.151297 0.000000 14 Br 3.179861 3.041347 4.130726 0.000000 15 N 5.018529 5.320794 5.900484 3.179754 0.000000 16 O 5.900438 6.341652 6.648033 4.130495 1.205026 17 O 5.320849 5.353343 6.341769 3.041435 1.202181 18 H 5.316048 5.992169 5.912769 5.002378 2.601361 16 17 18 16 O 0.000000 17 O 2.151303 0.000000 18 H 2.547419 3.602503 0.000000 Stoichiometry C6H2BrN3O6 Framework group C1[X(C6H2BrN3O6)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452661 -1.205408 0.034021 2 6 0 -0.073171 -1.183083 0.041030 3 6 0 0.666736 0.000024 0.035816 4 6 0 -0.073219 1.183102 0.041042 5 6 0 -1.452714 1.205351 0.034049 6 6 0 -2.120048 -0.000042 0.045465 7 7 0 -3.599409 -0.000073 0.049867 8 8 0 -4.145154 1.074061 0.048717 9 8 0 -4.145112 -1.074228 0.048402 10 1 0 -1.990589 2.141351 0.010316 11 7 0 0.584295 2.509298 0.049506 12 8 0 1.473936 2.676703 0.840549 13 8 0 0.143558 3.324061 -0.721213 14 35 0 2.527611 0.000017 -0.146827 15 7 0 0.584429 -2.509232 0.049529 16 8 0 0.143910 -3.323972 -0.721334 17 8 0 1.473856 -2.676640 0.840815 18 1 0 -1.990500 -2.141429 0.010260 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5524281 0.3433663 0.2193280 Standard basis: CC-pVTZ (5D, 7F) There are 604 symmetry adapted cartesian basis functions of A symmetry. There are 521 symmetry adapted basis functions of A symmetry. 521 basis functions, 1011 primitive gaussians, 604 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1488.3526463638 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 521 RedAO= T EigKep= 3.04D-05 NBF= 521 NBsUse= 521 1.00D-06 EigRej= -1.00D+00 NBFU= 521 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/567403/Gau-7859.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001193 0.000009 Ang= 0.14 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001444 -0.000012 Ang= -0.17 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) = -3419.35283501 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 0.000373926 0.000179976 -0.000039431 2 6 0.000893412 -0.000067719 0.000709871 3 6 0.000017362 -0.000155533 -0.001202008 4 6 -0.000910472 -0.000069612 0.000681860 5 6 -0.000373475 0.000179373 -0.000049059 6 6 0.000005294 0.000204219 -0.000372710 7 7 -0.000043491 -0.001046116 0.003375962 8 8 0.003659051 0.000383526 -0.001276901 9 8 -0.003624851 0.000368574 -0.001378093 10 1 0.000252396 0.000033181 -0.000021645 11 7 -0.003075388 -0.000509584 -0.000420232 12 8 0.000172081 0.002714123 0.002725708 13 8 0.002768662 -0.002406473 -0.001787945 14 35 0.000019570 0.000358576 -0.001436274 15 7 0.003085343 -0.000484911 -0.000343339 16 8 -0.002708262 -0.002422477 -0.001860161 17 8 -0.000259021 0.002708603 0.002722315 18 1 -0.000252137 0.000032275 -0.000027917 ------------------------------------------------------------------- Cartesian Forces: Max 0.003659051 RMS 0.001566332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004058524 RMS 0.001154973 Search for a local minimum. Step number 8 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 6 7 5 8 ITU= 0 -1 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00398 0.00614 0.00622 0.00667 0.01721 Eigenvalues --- 0.01773 0.01827 0.02151 0.02261 0.02304 Eigenvalues --- 0.02311 0.02312 0.02497 0.11903 0.12263 Eigenvalues --- 0.15828 0.15999 0.19928 0.23503 0.23689 Eigenvalues --- 0.24201 0.24831 0.24997 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25002 0.25212 0.25763 Eigenvalues --- 0.31548 0.33079 0.34399 0.35716 0.35915 Eigenvalues --- 0.36052 0.43380 0.46397 0.46790 0.48531 Eigenvalues --- 0.48875 0.53355 0.90389 0.94572 0.95052 Eigenvalues --- 0.95084 0.95956 0.96271 RFO step: Lambda=-1.54304416D-04 EMin= 3.97749958D-03 Quartic linear search produced a step of 0.00388. Iteration 1 RMS(Cart)= 0.00539366 RMS(Int)= 0.00002536 Iteration 2 RMS(Cart)= 0.00002833 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60723 -0.00011 0.00000 0.00012 0.00012 2.60736 R2 2.60374 0.00003 0.00000 0.00048 0.00048 2.60422 R3 2.04053 0.00023 0.00000 0.00052 0.00052 2.04105 R4 2.63699 -0.00179 0.00001 -0.00241 -0.00241 2.63458 R5 2.79729 0.00012 0.00002 0.00077 0.00078 2.79808 R6 2.63699 -0.00179 0.00001 -0.00241 -0.00240 2.63458 R7 3.53344 -0.00146 0.00000 -0.00388 -0.00388 3.52956 R8 2.60724 -0.00011 0.00000 0.00012 0.00012 2.60736 R9 2.79730 0.00011 0.00002 0.00076 0.00078 2.79808 R10 2.60374 0.00003 0.00000 0.00048 0.00048 2.60421 R11 2.04053 0.00023 0.00000 0.00052 0.00052 2.04104 R12 2.79560 -0.00072 0.00002 -0.00150 -0.00148 2.79413 R13 2.27679 0.00385 -0.00001 0.00436 0.00435 2.28114 R14 2.27679 0.00385 -0.00001 0.00436 0.00435 2.28114 R15 2.27179 0.00384 -0.00001 0.00421 0.00420 2.27599 R16 2.27718 0.00406 -0.00001 0.00442 0.00442 2.28159 R17 2.27717 0.00406 -0.00001 0.00443 0.00442 2.28159 R18 2.27179 0.00384 -0.00001 0.00421 0.00420 2.27599 A1 2.06021 -0.00031 0.00000 -0.00034 -0.00033 2.05987 A2 2.10849 0.00005 -0.00001 -0.00018 -0.00019 2.10830 A3 2.11444 0.00026 0.00000 0.00052 0.00052 2.11496 A4 2.14582 -0.00020 0.00000 -0.00124 -0.00123 2.14459 A5 2.01497 0.00081 0.00000 0.00204 0.00203 2.01700 A6 2.12238 -0.00061 0.00000 -0.00079 -0.00079 2.12159 A7 2.02377 0.00103 -0.00001 0.00293 0.00293 2.02669 A8 2.12711 -0.00050 0.00000 -0.00118 -0.00118 2.12593 A9 2.12716 -0.00050 0.00000 -0.00118 -0.00118 2.12598 A10 2.14581 -0.00020 0.00000 -0.00124 -0.00123 2.14458 A11 2.12241 -0.00061 0.00000 -0.00079 -0.00079 2.12162 A12 2.01496 0.00081 0.00000 0.00204 0.00203 2.01699 A13 2.06022 -0.00031 0.00000 -0.00034 -0.00034 2.05988 A14 2.10847 0.00005 -0.00001 -0.00018 -0.00018 2.10829 A15 2.11445 0.00026 0.00000 0.00052 0.00052 2.11496 A16 2.13018 0.00000 0.00000 0.00027 0.00026 2.13045 A17 2.07645 0.00000 0.00000 -0.00013 -0.00013 2.07632 A18 2.07644 0.00000 0.00000 -0.00013 -0.00012 2.07632 A19 2.04086 -0.00035 0.00000 -0.00081 -0.00082 2.04004 A20 2.04086 -0.00035 0.00000 -0.00081 -0.00082 2.04004 A21 2.20145 0.00071 0.00001 0.00165 0.00165 2.20310 A22 2.04567 -0.00044 0.00000 -0.00088 -0.00089 2.04479 A23 2.02600 0.00001 0.00000 0.00015 0.00014 2.02614 A24 2.21100 0.00041 0.00000 0.00054 0.00054 2.21155 A25 2.02601 0.00001 0.00000 0.00015 0.00015 2.02615 A26 2.04565 -0.00044 0.00000 -0.00086 -0.00087 2.04478 A27 2.21102 0.00041 0.00000 0.00055 0.00055 2.21156 D1 -0.01986 0.00004 0.00000 0.00147 0.00146 -0.01840 D2 3.12553 -0.00004 -0.00001 -0.00196 -0.00197 3.12356 D3 3.11125 0.00002 -0.00001 0.00155 0.00154 3.11280 D4 -0.02653 -0.00006 -0.00002 -0.00188 -0.00189 -0.02843 D5 0.02516 -0.00007 -0.00001 -0.00177 -0.00178 0.02338 D6 -3.13261 -0.00006 -0.00001 -0.00093 -0.00094 -3.13355 D7 -3.10592 -0.00005 0.00000 -0.00185 -0.00186 -3.10778 D8 0.01950 -0.00004 0.00000 -0.00101 -0.00101 0.01848 D9 0.01446 0.00000 0.00001 -0.00110 -0.00108 0.01337 D10 -3.02018 -0.00024 0.00000 -0.00700 -0.00700 -3.02717 D11 -3.13117 0.00008 0.00002 0.00254 0.00256 -3.12861 D12 0.11738 -0.00015 0.00001 -0.00337 -0.00335 0.11403 D13 0.79381 -0.00033 -0.00019 -0.00918 -0.00937 0.78444 D14 -2.31564 0.00014 -0.00017 -0.00415 -0.00432 -2.31996 D15 -2.34403 -0.00041 -0.00020 -0.01256 -0.01275 -2.35679 D16 0.82970 0.00006 -0.00018 -0.00753 -0.00771 0.82199 D17 -0.01445 0.00000 -0.00001 0.00109 0.00108 -0.01337 D18 3.13121 -0.00008 -0.00002 -0.00257 -0.00259 3.12861 D19 3.02019 0.00024 0.00000 0.00700 0.00699 3.02718 D20 -0.11735 0.00015 -0.00001 0.00333 0.00332 -0.11403 D21 0.01984 -0.00004 0.00000 -0.00145 -0.00145 0.01839 D22 -3.11128 -0.00002 0.00001 -0.00154 -0.00154 -3.11281 D23 -3.12558 0.00004 0.00001 0.00200 0.00201 -3.12357 D24 0.02649 0.00006 0.00002 0.00191 0.00192 0.02841 D25 -0.82942 -0.00007 0.00018 0.00714 0.00732 -0.82210 D26 2.34422 0.00041 0.00020 0.01285 0.01305 2.35727 D27 2.31594 -0.00015 0.00017 0.00374 0.00391 2.31985 D28 -0.79360 0.00033 0.00019 0.00945 0.00964 -0.78396 D29 -0.02515 0.00007 0.00001 0.00177 0.00178 -0.02337 D30 3.13262 0.00006 0.00001 0.00092 0.00093 3.13355 D31 3.10593 0.00005 0.00000 0.00185 0.00186 3.10779 D32 -0.01949 0.00004 0.00000 0.00101 0.00101 -0.01847 D33 -3.13116 -0.00038 0.00000 -0.00300 -0.00300 -3.13417 D34 0.00497 0.00037 0.00000 0.00235 0.00235 0.00732 D35 -0.00524 -0.00037 0.00000 -0.00218 -0.00218 -0.00742 D36 3.13089 0.00038 0.00000 0.00317 0.00317 3.13406 Item Value Threshold Converged? Maximum Force 0.004059 0.000450 NO RMS Force 0.001155 0.000300 NO Maximum Displacement 0.015783 0.001800 NO RMS Displacement 0.005402 0.001200 NO Predicted change in Energy=-7.724967D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002053 -0.003353 0.003221 2 6 0 0.005459 0.007255 1.382929 3 6 0 1.178189 0.007031 2.136841 4 6 0 2.371412 0.012085 1.415817 5 6 0 2.413191 0.001577 0.036733 6 6 0 1.216880 0.007777 -0.647325 7 7 0 1.237431 0.007142 -2.125769 8 8 0 2.321558 0.009106 -2.656634 9 8 0 0.168476 0.004594 -2.686558 10 1 0 3.357106 -0.020764 -0.487753 11 7 0 3.687118 0.028799 2.094828 12 8 0 3.834150 0.821954 2.989183 13 8 0 4.517705 -0.733134 1.662022 14 35 0 1.152626 -0.159742 3.996969 15 7 0 -1.328653 0.018567 2.025136 16 8 0 -2.143634 -0.747089 1.569825 17 8 0 -1.503655 0.810995 2.915090 18 1 0 -0.926821 -0.029531 -0.547296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379753 0.000000 3 C 2.436337 1.394159 0.000000 4 C 2.758537 2.366187 1.394160 0.000000 5 C 2.411376 2.758524 2.436333 1.379756 0.000000 6 C 1.378093 2.364207 2.784435 2.364215 1.378090 7 N 2.461477 3.718699 4.263023 3.718705 2.461475 8 O 3.529177 4.656435 4.927951 4.072757 2.694935 9 O 2.694935 4.072752 4.927952 4.656443 3.529174 10 H 3.390832 3.838461 3.411297 2.143887 1.080074 11 N 4.237399 3.749917 2.509375 1.480682 2.420617 12 O 4.927684 4.231154 2.905979 2.295860 3.377737 13 O 4.865728 4.581095 3.453355 2.285288 2.758685 14 Br 4.159122 2.859560 1.867764 2.859600 4.159149 15 N 2.420619 1.480679 2.509356 3.749905 4.237385 16 O 2.758870 2.285293 3.453218 4.581016 4.865751 17 O 3.377765 2.295852 2.905911 4.231102 4.927655 18 H 1.080075 2.143891 3.411304 3.838474 3.390831 6 7 8 9 10 6 C 0.000000 7 N 1.478588 0.000000 8 O 2.292954 1.207126 0.000000 9 O 2.292953 1.207126 2.153294 0.000000 10 H 2.146356 2.678974 2.403600 3.873338 0.000000 11 N 3.690788 4.880049 4.943837 5.936588 2.604052 12 O 4.553809 5.793929 5.901179 6.805827 3.609270 13 O 4.096031 5.065133 4.901507 6.194367 2.544797 14 Br 4.647758 6.125599 6.757614 6.757595 4.999178 15 N 3.690786 4.880054 5.936589 4.943850 5.317188 16 O 4.096173 5.065361 6.194573 4.901804 5.917713 17 O 4.553819 5.793962 6.805835 5.901251 5.991508 18 H 2.146358 2.678975 3.873340 2.403598 4.284350 11 12 13 14 15 11 N 0.000000 12 O 1.204402 0.000000 13 O 1.207367 2.155667 0.000000 14 Br 3.174482 3.028189 4.135760 0.000000 15 N 5.016265 5.313130 5.905658 3.174377 0.000000 16 O 5.905532 6.341165 6.661992 4.135376 1.207366 17 O 5.313077 5.338331 6.341237 3.027974 1.204403 18 H 5.317203 5.991540 5.917685 4.999140 2.604071 16 17 18 16 O 0.000000 17 O 2.155675 0.000000 18 H 2.545138 3.609340 0.000000 Stoichiometry C6H2BrN3O6 Framework group C1[X(C6H2BrN3O6)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452708 -1.205782 0.032179 2 6 0 -0.073148 -1.183097 0.036339 3 6 0 0.664301 0.000040 0.030245 4 6 0 -0.073289 1.183090 0.036273 5 6 0 -1.452856 1.205594 0.032119 6 6 0 -2.120101 -0.000134 0.043910 7 7 0 -3.598675 -0.000224 0.050135 8 8 0 -4.144616 1.076390 0.052405 9 8 0 -4.144484 -1.076905 0.052348 10 1 0 -1.990574 2.142047 0.010335 11 7 0 0.587348 2.508178 0.047181 12 8 0 1.483233 2.669320 0.835856 13 8 0 0.139452 3.331064 -0.714387 14 35 0 2.523810 0.000099 -0.145157 15 7 0 0.587676 -2.508087 0.047328 16 8 0 0.140246 -3.330928 -0.714559 17 8 0 1.483655 -2.669010 0.835942 18 1 0 -1.990313 -2.142302 0.010433 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5526566 0.3436967 0.2193810 Standard basis: CC-pVTZ (5D, 7F) There are 604 symmetry adapted cartesian basis functions of A symmetry. There are 521 symmetry adapted basis functions of A symmetry. 521 basis functions, 1011 primitive gaussians, 604 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1488.6593019247 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 521 RedAO= T EigKep= 3.03D-05 NBF= 521 NBsUse= 521 1.00D-06 EigRej= -1.00D+00 NBFU= 521 Initial guess from the checkpoint file: "/scratch/webmo-5066/567403/Gau-7859.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000273 -0.000025 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) = -3419.35291266 A.U. after 11 cycles NFock= 11 Conv=0.73D-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 0.000078712 -0.000022522 -0.000052770 2 6 -0.000005815 -0.000067783 0.000284376 3 6 -0.000000622 0.000151309 -0.000155480 4 6 -0.000015265 -0.000088109 0.000301931 5 6 -0.000074159 -0.000021785 -0.000054364 6 6 0.000002488 -0.000005630 -0.000253683 7 7 -0.000012924 -0.000092226 0.000991272 8 8 -0.000042601 0.000049183 -0.000196266 9 8 0.000047368 0.000049676 -0.000195185 10 1 0.000046796 0.000013847 0.000041682 11 7 -0.000619199 0.000213782 -0.000339446 12 8 0.000208071 -0.000042517 0.000062470 13 8 0.000196279 -0.000088443 -0.000025212 14 35 0.000009685 -0.000130319 -0.000168616 15 7 0.000660066 0.000154217 -0.000255264 16 8 -0.000204721 -0.000066103 -0.000055461 17 8 -0.000225529 -0.000020747 0.000029569 18 1 -0.000048630 0.000014172 0.000040447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991272 RMS 0.000224091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599794 RMS 0.000150485 Search for a local minimum. Step number 9 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 6 7 5 8 9 DE= -7.77D-05 DEPred=-7.72D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-02 DXNew= 1.0607D-01 9.6809D-02 Trust test= 1.01D+00 RLast= 3.23D-02 DXMaxT set to 9.68D-02 ITU= 1 0 -1 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00439 0.00614 0.00626 0.00667 0.01719 Eigenvalues --- 0.01772 0.01828 0.02150 0.02261 0.02304 Eigenvalues --- 0.02310 0.02311 0.02555 0.11784 0.12418 Eigenvalues --- 0.15829 0.15999 0.20153 0.23504 0.23775 Eigenvalues --- 0.24269 0.24849 0.24990 0.24997 0.25000 Eigenvalues --- 0.25000 0.25000 0.25001 0.25301 0.25752 Eigenvalues --- 0.31960 0.33278 0.34399 0.35404 0.35915 Eigenvalues --- 0.35946 0.43386 0.46788 0.47153 0.48531 Eigenvalues --- 0.49567 0.52824 0.87736 0.94572 0.94664 Eigenvalues --- 0.95053 0.96033 0.96271 RFO step: Lambda=-7.12268569D-06 EMin= 4.38664920D-03 Quartic linear search produced a step of -0.00183. Iteration 1 RMS(Cart)= 0.00308270 RMS(Int)= 0.00000909 Iteration 2 RMS(Cart)= 0.00000881 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60736 -0.00016 0.00000 -0.00019 -0.00019 2.60717 R2 2.60422 -0.00023 0.00000 -0.00037 -0.00037 2.60385 R3 2.04105 0.00002 0.00000 0.00006 0.00006 2.04110 R4 2.63458 -0.00016 0.00000 -0.00036 -0.00035 2.63423 R5 2.79808 -0.00033 0.00000 -0.00062 -0.00062 2.79746 R6 2.63458 -0.00016 0.00000 -0.00037 -0.00037 2.63421 R7 3.52956 -0.00016 0.00001 -0.00069 -0.00068 3.52888 R8 2.60736 -0.00016 0.00000 -0.00019 -0.00019 2.60717 R9 2.79808 -0.00033 0.00000 -0.00062 -0.00062 2.79746 R10 2.60421 -0.00023 0.00000 -0.00037 -0.00037 2.60385 R11 2.04104 0.00002 0.00000 0.00006 0.00005 2.04110 R12 2.79413 -0.00060 0.00000 -0.00132 -0.00131 2.79281 R13 2.28114 0.00005 -0.00001 0.00021 0.00020 2.28134 R14 2.28114 0.00005 -0.00001 0.00021 0.00020 2.28134 R15 2.27599 0.00005 -0.00001 0.00021 0.00020 2.27619 R16 2.28159 0.00020 -0.00001 0.00039 0.00038 2.28198 R17 2.28159 0.00020 -0.00001 0.00039 0.00039 2.28198 R18 2.27599 0.00005 -0.00001 0.00020 0.00020 2.27619 A1 2.05987 -0.00003 0.00000 -0.00008 -0.00008 2.05979 A2 2.10830 -0.00005 0.00000 -0.00041 -0.00041 2.10789 A3 2.11496 0.00007 0.00000 0.00049 0.00049 2.11545 A4 2.14459 0.00002 0.00000 0.00009 0.00009 2.14468 A5 2.01700 -0.00036 0.00000 -0.00124 -0.00125 2.01575 A6 2.12159 0.00034 0.00000 0.00115 0.00115 2.12275 A7 2.02669 -0.00004 -0.00001 -0.00012 -0.00012 2.02657 A8 2.12593 0.00003 0.00000 -0.00001 -0.00001 2.12592 A9 2.12598 0.00001 0.00000 -0.00012 -0.00012 2.12586 A10 2.14458 0.00003 0.00000 0.00012 0.00012 2.14470 A11 2.12162 0.00033 0.00000 0.00109 0.00109 2.12271 A12 2.01699 -0.00036 0.00000 -0.00121 -0.00121 2.01578 A13 2.05988 -0.00003 0.00000 -0.00010 -0.00010 2.05978 A14 2.10829 -0.00005 0.00000 -0.00040 -0.00040 2.10789 A15 2.11496 0.00008 0.00000 0.00050 0.00050 2.11546 A16 2.13045 0.00005 0.00000 0.00010 0.00010 2.13054 A17 2.07632 -0.00003 0.00000 -0.00005 -0.00004 2.07627 A18 2.07632 -0.00003 0.00000 -0.00005 -0.00005 2.07627 A19 2.04004 0.00015 0.00000 0.00051 0.00051 2.04056 A20 2.04004 0.00015 0.00000 0.00051 0.00051 2.04055 A21 2.20310 -0.00030 0.00000 -0.00102 -0.00103 2.20207 A22 2.04479 0.00026 0.00000 0.00089 0.00089 2.04567 A23 2.02614 -0.00003 0.00000 -0.00001 -0.00002 2.02612 A24 2.21155 -0.00023 0.00000 -0.00066 -0.00066 2.21088 A25 2.02615 -0.00004 0.00000 -0.00020 -0.00021 2.02595 A26 2.04478 0.00027 0.00000 0.00078 0.00077 2.04555 A27 2.21156 -0.00023 0.00000 -0.00082 -0.00083 2.21074 D1 -0.01840 0.00000 0.00000 -0.00007 -0.00007 -0.01847 D2 3.12356 0.00001 0.00000 -0.00005 -0.00005 3.12351 D3 3.11280 -0.00001 0.00000 -0.00036 -0.00036 3.11243 D4 -0.02843 0.00000 0.00000 -0.00034 -0.00034 -0.02876 D5 0.02338 -0.00002 0.00000 -0.00100 -0.00100 0.02238 D6 -3.13355 -0.00001 0.00000 -0.00067 -0.00067 -3.13421 D7 -3.10778 -0.00001 0.00000 -0.00070 -0.00070 -3.10848 D8 0.01848 -0.00001 0.00000 -0.00037 -0.00037 0.01811 D9 0.01337 0.00002 0.00000 0.00103 0.00103 0.01441 D10 -3.02717 0.00010 0.00001 0.00376 0.00377 -3.02340 D11 -3.12861 0.00001 0.00000 0.00101 0.00100 -3.12760 D12 0.11403 0.00009 0.00001 0.00374 0.00375 0.11778 D13 0.78444 -0.00005 0.00002 -0.00784 -0.00782 0.77662 D14 -2.31996 0.00004 0.00001 -0.00122 -0.00121 -2.32117 D15 -2.35679 -0.00004 0.00002 -0.00782 -0.00780 -2.36458 D16 0.82199 0.00005 0.00001 -0.00120 -0.00118 0.82081 D17 -0.01337 -0.00002 0.00000 -0.00101 -0.00102 -0.01438 D18 3.12861 -0.00001 0.00000 -0.00106 -0.00106 3.12756 D19 3.02718 -0.00010 -0.00001 -0.00374 -0.00375 3.02343 D20 -0.11403 -0.00009 -0.00001 -0.00378 -0.00379 -0.11782 D21 0.01839 0.00000 0.00000 0.00004 0.00004 0.01843 D22 -3.11281 0.00001 0.00000 0.00034 0.00035 -3.11247 D23 -3.12357 -0.00001 0.00000 0.00008 0.00008 -3.12349 D24 0.02841 0.00000 0.00000 0.00039 0.00038 0.02880 D25 -0.82210 -0.00001 -0.00001 0.00769 0.00768 -0.81443 D26 2.35727 0.00001 -0.00002 0.00187 0.00185 2.35912 D27 2.31985 0.00000 -0.00001 0.00765 0.00764 2.32749 D28 -0.78396 0.00002 -0.00002 0.00183 0.00181 -0.78214 D29 -0.02337 0.00002 0.00000 0.00101 0.00101 -0.02236 D30 3.13355 0.00001 0.00000 0.00068 0.00068 3.13423 D31 3.10779 0.00001 0.00000 0.00070 0.00070 3.10849 D32 -0.01847 0.00001 0.00000 0.00037 0.00037 -0.01811 D33 -3.13417 -0.00004 0.00001 -0.00035 -0.00035 -3.13452 D34 0.00732 0.00003 0.00000 0.00007 0.00006 0.00738 D35 -0.00742 -0.00003 0.00000 -0.00003 -0.00003 -0.00745 D36 3.13406 0.00004 -0.00001 0.00039 0.00038 3.13445 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.012669 0.001800 NO RMS Displacement 0.003083 0.001200 NO Predicted change in Energy=-3.559605D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002220 -0.003679 0.004240 2 6 0 0.006038 0.007350 1.383844 3 6 0 1.178764 0.007174 2.137417 4 6 0 2.371582 0.013110 1.416108 5 6 0 2.413089 0.002217 0.037121 6 6 0 1.216736 0.007146 -0.646481 7 7 0 1.236899 0.005196 -2.124234 8 8 0 2.320711 0.007309 -2.655980 9 8 0 0.167997 0.001969 -2.685343 10 1 0 3.357147 -0.019732 -0.487183 11 7 0 3.687940 0.031298 2.093098 12 8 0 3.833816 0.819025 2.992568 13 8 0 4.519385 -0.728728 1.658027 14 35 0 1.153881 -0.164945 3.996704 15 7 0 -1.328384 0.019025 2.024638 16 8 0 -2.145550 -0.740887 1.563121 17 8 0 -1.504613 0.810638 2.915217 18 1 0 -0.927065 -0.030217 -0.545624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379653 0.000000 3 C 2.436148 1.393973 0.000000 4 C 2.758175 2.365772 1.393965 0.000000 5 C 2.411100 2.758185 2.436150 1.379654 0.000000 6 C 1.377898 2.363897 2.784157 2.363890 1.377896 7 N 2.460673 3.717746 4.262048 3.717739 2.460668 8 O 3.528780 4.655951 4.927545 4.072409 2.694690 9 O 2.694693 4.072413 4.927545 4.655944 3.528775 10 H 3.390765 3.838152 3.410954 2.143580 1.080103 11 N 4.236635 3.749669 2.509683 1.480352 2.419324 12 O 4.928293 4.230685 2.905114 2.296269 3.379394 13 O 4.864718 4.581189 3.454145 2.285149 2.756464 14 Br 4.158377 2.859068 1.867402 2.859017 4.158346 15 N 2.419304 1.480350 2.509711 3.749679 4.236641 16 O 2.754361 2.285023 3.455500 4.581988 4.864368 17 O 3.377491 2.296179 2.907067 4.231816 4.928019 18 H 1.080104 2.143580 3.410956 3.838143 3.390763 6 7 8 9 10 6 C 0.000000 7 N 1.477892 0.000000 8 O 2.292781 1.207230 0.000000 9 O 2.292781 1.207231 2.152921 0.000000 10 H 2.146498 2.678807 2.403874 3.873378 0.000000 11 N 3.689542 4.877927 4.942027 5.935011 2.601899 12 O 4.555319 5.795512 5.903767 6.807679 3.611010 13 O 4.093868 5.061507 4.897609 6.191394 2.540748 14 Br 4.646798 6.123865 6.756431 6.756448 4.998071 15 N 3.689533 4.877910 5.934999 4.942001 5.316479 16 O 4.092294 5.059070 6.189353 4.894261 5.916375 17 O 4.553793 5.793158 6.805635 5.900664 5.991874 18 H 2.146498 2.678806 3.873378 2.403871 4.284623 11 12 13 14 15 11 N 0.000000 12 O 1.204508 0.000000 13 O 1.207571 2.155584 0.000000 14 Br 3.175481 3.026308 4.136893 0.000000 15 N 5.016806 5.312740 5.906771 3.175614 0.000000 16 O 5.908193 6.342671 6.665622 4.140082 1.207570 17 O 5.314683 5.338996 6.343400 3.031331 1.204507 18 H 5.316475 5.992162 5.916740 4.998123 2.601870 16 17 18 16 O 0.000000 17 O 2.155503 0.000000 18 H 2.537039 3.608049 0.000000 Stoichiometry C6H2BrN3O6 Framework group C1[X(C6H2BrN3O6)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452739 -1.204313 0.032309 2 6 0 -0.073265 -1.182656 0.037278 3 6 0 0.665081 -0.000297 0.031596 4 6 0 -0.071551 1.183115 0.038460 5 6 0 -1.450993 1.206787 0.033539 6 6 0 -2.119048 0.001716 0.043711 7 7 0 -3.596933 0.002787 0.048207 8 8 0 -4.142628 1.079642 0.050620 9 8 0 -4.144190 -1.073278 0.049446 10 1 0 -1.987546 2.143950 0.012121 11 7 0 0.588442 2.508139 0.051209 12 8 0 1.489380 2.667142 0.834707 13 8 0 0.139350 3.332426 -0.708459 14 35 0 2.523766 -0.001496 -0.148631 15 7 0 0.584767 -2.508665 0.048644 16 8 0 0.130539 -3.333190 -0.707702 17 8 0 1.480994 -2.671847 0.836671 18 1 0 -1.990657 -2.140672 0.009926 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5525180 0.3438697 0.2193876 Standard basis: CC-pVTZ (5D, 7F) There are 604 symmetry adapted cartesian basis functions of A symmetry. There are 521 symmetry adapted basis functions of A symmetry. 521 basis functions, 1011 primitive gaussians, 604 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1488.7236194018 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 521 RedAO= T EigKep= 3.04D-05 NBF= 521 NBsUse= 521 1.00D-06 EigRej= -1.00D+00 NBFU= 521 Initial guess from the checkpoint file: "/scratch/webmo-5066/567403/Gau-7859.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000034 -0.000114 0.000497 Ang= -0.06 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) = -3419.35291208 A.U. after 10 cycles NFock= 10 Conv=0.80D-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 -0.000013580 -0.000007743 -0.000081110 2 6 -0.000027907 -0.000231040 0.000338165 3 6 0.000042338 0.000033563 -0.000028365 4 6 0.000285340 0.000184928 -0.000014047 5 6 -0.000028498 -0.000012896 -0.000069685 6 6 0.000018266 0.000009182 -0.000282712 7 7 -0.000013949 -0.000003010 0.000286019 8 8 -0.000000969 0.000019961 0.000004920 9 8 0.000005676 0.000022543 0.000005267 10 1 -0.000003850 0.000016238 0.000017570 11 7 -0.000524658 -0.000565419 0.000601405 12 8 0.000181416 0.000147056 -0.000321422 13 8 0.000122662 0.000245885 -0.000223307 14 35 -0.000110862 -0.000040682 -0.000016150 15 7 -0.000122078 0.000718179 -0.000718081 16 8 0.000054385 -0.000225984 0.000263123 17 8 0.000120046 -0.000322386 0.000214900 18 1 0.000016222 0.000011625 0.000023510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718179 RMS 0.000237806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000403787 RMS 0.000133519 Search for a local minimum. Step number 10 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 6 7 5 8 9 10 DE= 5.85D-07 DEPred=-3.56D-06 R=-1.64D-01 Trust test=-1.64D-01 RLast= 1.81D-02 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 -1 0 0 -1 1 0 Eigenvalues --- 0.00156 0.00614 0.00666 0.01686 0.01771 Eigenvalues --- 0.01823 0.01930 0.02261 0.02263 0.02309 Eigenvalues --- 0.02311 0.02442 0.05928 0.11866 0.12397 Eigenvalues --- 0.15656 0.15999 0.19313 0.21060 0.23551 Eigenvalues --- 0.23846 0.24935 0.24974 0.24997 0.25000 Eigenvalues --- 0.25000 0.25000 0.25355 0.25719 0.25882 Eigenvalues --- 0.27775 0.32743 0.34404 0.34664 0.35915 Eigenvalues --- 0.35967 0.43433 0.46359 0.46813 0.48531 Eigenvalues --- 0.49318 0.52522 0.82947 0.94532 0.94573 Eigenvalues --- 0.95053 0.96177 0.96310 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-5.86338870D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.47204 0.52796 Iteration 1 RMS(Cart)= 0.02252502 RMS(Int)= 0.00042420 Iteration 2 RMS(Cart)= 0.00043900 RMS(Int)= 0.00002971 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00002971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60717 0.00003 0.00010 -0.00082 -0.00072 2.60645 R2 2.60385 -0.00002 0.00019 -0.00221 -0.00202 2.60183 R3 2.04110 -0.00003 -0.00003 0.00052 0.00049 2.04159 R4 2.63423 -0.00005 0.00019 -0.00245 -0.00226 2.63197 R5 2.79746 -0.00015 0.00033 -0.00174 -0.00141 2.79604 R6 2.63421 0.00005 0.00020 -0.00244 -0.00224 2.63197 R7 3.52888 -0.00001 0.00036 -0.00557 -0.00521 3.52367 R8 2.60717 0.00006 0.00010 -0.00082 -0.00072 2.60645 R9 2.79746 -0.00017 0.00033 -0.00178 -0.00145 2.79601 R10 2.60385 -0.00001 0.00019 -0.00221 -0.00202 2.60182 R11 2.04110 -0.00001 -0.00003 0.00053 0.00050 2.04160 R12 2.79281 -0.00030 0.00069 -0.00750 -0.00680 2.78601 R13 2.28134 0.00000 -0.00010 0.00322 0.00312 2.28445 R14 2.28134 -0.00001 -0.00010 0.00322 0.00312 2.28446 R15 2.27619 -0.00012 -0.00011 0.00316 0.00305 2.27925 R16 2.28198 0.00001 -0.00020 0.00459 0.00438 2.28636 R17 2.28198 0.00000 -0.00020 0.00459 0.00439 2.28637 R18 2.27619 -0.00007 -0.00010 0.00317 0.00306 2.27925 A1 2.05979 -0.00002 0.00004 -0.00031 -0.00027 2.05952 A2 2.10789 0.00000 0.00022 -0.00326 -0.00304 2.10485 A3 2.11545 0.00002 -0.00026 0.00355 0.00330 2.11875 A4 2.14468 0.00003 -0.00005 0.00006 0.00002 2.14470 A5 2.01575 0.00003 0.00066 -0.00792 -0.00727 2.00848 A6 2.12275 -0.00006 -0.00061 0.00786 0.00725 2.13000 A7 2.02657 0.00001 0.00007 0.00010 0.00014 2.02671 A8 2.12592 -0.00020 0.00001 -0.00092 -0.00096 2.12496 A9 2.12586 0.00019 0.00006 -0.00079 -0.00077 2.12509 A10 2.14470 -0.00006 -0.00006 0.00004 -0.00002 2.14468 A11 2.12271 0.00014 -0.00058 0.00792 0.00734 2.13005 A12 2.01578 -0.00008 0.00064 -0.00796 -0.00732 2.00846 A13 2.05978 0.00003 0.00005 -0.00029 -0.00024 2.05954 A14 2.10789 -0.00003 0.00021 -0.00326 -0.00304 2.10485 A15 2.11546 0.00000 -0.00026 0.00353 0.00327 2.11873 A16 2.13054 0.00000 -0.00005 0.00046 0.00039 2.13094 A17 2.07627 -0.00001 0.00002 -0.00021 -0.00019 2.07609 A18 2.07627 0.00001 0.00003 -0.00021 -0.00018 2.07609 A19 2.04056 0.00000 -0.00027 0.00235 0.00208 2.04264 A20 2.04055 0.00000 -0.00027 0.00236 0.00209 2.04264 A21 2.20207 0.00000 0.00054 -0.00471 -0.00417 2.19790 A22 2.04567 0.00010 -0.00047 0.00502 0.00442 2.05009 A23 2.02612 -0.00005 0.00001 -0.00094 -0.00106 2.02506 A24 2.21088 -0.00007 0.00035 -0.00490 -0.00468 2.20620 A25 2.02595 0.00011 0.00011 -0.00033 -0.00029 2.02566 A26 2.04555 -0.00002 -0.00041 0.00549 0.00502 2.05056 A27 2.21074 -0.00005 0.00044 -0.00442 -0.00405 2.20669 D1 -0.01847 0.00000 0.00004 0.00007 0.00011 -0.01837 D2 3.12351 -0.00002 0.00002 -0.00221 -0.00217 3.12134 D3 3.11243 0.00000 0.00019 -0.00169 -0.00150 3.11093 D4 -0.02876 -0.00001 0.00018 -0.00397 -0.00378 -0.03255 D5 0.02238 -0.00001 0.00053 -0.00749 -0.00696 0.01542 D6 -3.13421 0.00000 0.00035 -0.00486 -0.00451 -3.13872 D7 -3.10848 -0.00001 0.00037 -0.00567 -0.00530 -3.11378 D8 0.01811 -0.00001 0.00020 -0.00305 -0.00285 0.01526 D9 0.01441 0.00001 -0.00054 0.00677 0.00623 0.02063 D10 -3.02340 0.00000 -0.00199 0.02409 0.02209 -3.00131 D11 -3.12760 0.00002 -0.00053 0.00918 0.00866 -3.11894 D12 0.11778 0.00002 -0.00198 0.02650 0.02452 0.14230 D13 0.77662 0.00036 0.00413 -0.03221 -0.02808 0.74854 D14 -2.32117 -0.00039 0.00064 -0.04892 -0.04828 -2.36945 D15 -2.36458 0.00035 0.00412 -0.03445 -0.03033 -2.39492 D16 0.82081 -0.00040 0.00063 -0.05116 -0.05054 0.77027 D17 -0.01438 -0.00001 0.00054 -0.00682 -0.00628 -0.02067 D18 3.12756 0.00000 0.00056 -0.00903 -0.00848 3.11908 D19 3.02343 -0.00003 0.00198 -0.02414 -0.02216 3.00127 D20 -0.11782 -0.00002 0.00200 -0.02635 -0.02435 -0.14217 D21 0.01843 0.00000 -0.00002 0.00002 0.00000 0.01843 D22 -3.11247 0.00000 -0.00018 0.00175 0.00157 -3.11090 D23 -3.12349 0.00000 -0.00004 0.00211 0.00206 -3.12144 D24 0.02880 -0.00001 -0.00020 0.00383 0.00362 0.03242 D25 -0.81443 -0.00039 -0.00405 0.02871 0.02466 -0.78976 D26 2.35912 0.00036 -0.00098 0.05453 0.05355 2.41267 D27 2.32749 -0.00038 -0.00403 0.02666 0.02263 2.35012 D28 -0.78214 0.00037 -0.00096 0.05247 0.05151 -0.73063 D29 -0.02236 0.00000 -0.00053 0.00744 0.00691 -0.01545 D30 3.13423 0.00000 -0.00036 0.00482 0.00446 3.13869 D31 3.10849 0.00001 -0.00037 0.00566 0.00529 3.11378 D32 -0.01811 0.00000 -0.00019 0.00304 0.00284 -0.01526 D33 -3.13452 0.00000 0.00018 0.00079 0.00098 -3.13354 D34 0.00738 0.00000 -0.00003 -0.00302 -0.00305 0.00433 D35 -0.00745 0.00000 0.00002 0.00334 0.00335 -0.00410 D36 3.13445 0.00001 -0.00020 -0.00048 -0.00068 3.13377 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000134 0.000300 YES Maximum Displacement 0.089256 0.001800 NO RMS Displacement 0.022561 0.001200 NO Predicted change in Energy=-2.227106D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002852 -0.001366 0.007284 2 6 0 0.005511 0.011337 1.386495 3 6 0 1.176541 0.006330 2.140479 4 6 0 2.369112 0.013308 1.421058 5 6 0 2.412085 0.000604 0.042512 6 6 0 1.217212 0.002564 -0.641538 7 7 0 1.238772 -0.007114 -2.115641 8 8 0 2.323483 -0.011969 -2.649282 9 8 0 0.170137 -0.013486 -2.680772 10 1 0 3.358527 -0.021916 -0.478002 11 7 0 3.688932 0.037370 2.089391 12 8 0 3.835096 0.809580 3.004304 13 8 0 4.538009 -0.681496 1.613855 14 35 0 1.149492 -0.198011 3.993696 15 7 0 -1.333306 0.033357 2.016024 16 8 0 -2.162119 -0.700895 1.528394 17 8 0 -1.501807 0.790490 2.939660 18 1 0 -0.927934 -0.025421 -0.540660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379272 0.000000 3 C 2.434774 1.392778 0.000000 4 C 2.756475 2.363854 1.392781 0.000000 5 C 2.409491 2.756448 2.434762 1.379274 0.000000 6 C 1.376827 2.362459 2.782316 2.362475 1.376826 7 N 2.456489 3.712981 4.256595 3.712994 2.456491 8 O 3.527432 4.654141 4.925202 4.070674 2.693282 9 O 2.693284 4.070673 4.925211 4.654161 3.527437 10 H 3.390645 3.836687 3.408563 2.141638 1.080368 11 N 4.233657 3.749977 2.513101 1.479585 2.412758 12 O 4.932125 4.233228 2.908491 2.299963 3.384023 13 O 4.859145 4.590779 3.471297 2.285616 2.730189 14 Br 4.152702 2.854824 1.864645 2.854925 4.152764 15 N 2.412791 1.479602 2.513076 3.749971 4.233648 16 O 2.736826 2.286051 3.467199 4.588426 4.860379 17 O 3.389670 2.300306 2.902955 4.230150 4.933146 18 H 1.080363 2.141634 3.408567 3.836710 3.390648 6 7 8 9 10 6 C 0.000000 7 N 1.474292 0.000000 8 O 2.292397 1.208881 0.000000 9 O 2.292401 1.208882 2.153577 0.000000 10 H 2.147690 2.678701 2.405384 3.875319 0.000000 11 N 3.683556 4.866986 4.931725 5.927813 2.589245 12 O 4.560346 5.798424 5.909565 6.813917 3.611781 13 O 4.072153 5.024828 4.850436 6.161848 2.490399 14 Br 4.640066 6.112971 6.748483 6.748460 4.990684 15 N 3.683575 4.867019 5.927836 4.931778 5.313804 16 O 4.077173 5.032532 6.168324 4.860970 5.913051 17 O 4.564960 5.805429 6.820048 5.918701 5.996937 18 H 2.147699 2.678715 3.875330 2.405407 4.286920 11 12 13 14 15 11 N 0.000000 12 O 1.206125 0.000000 13 O 1.209891 2.156558 0.000000 14 Br 3.182850 3.034239 4.168867 0.000000 15 N 5.022775 5.318984 5.928330 3.182609 0.000000 16 O 5.924065 6.358178 6.700701 4.159011 1.209892 17 O 5.313559 5.337328 6.356405 3.019522 1.206129 18 H 5.313808 5.995869 5.911760 4.990578 2.589288 16 17 18 16 O 0.000000 17 O 2.156829 0.000000 18 H 2.502091 3.620451 0.000000 Stoichiometry C6H2BrN3O6 Framework group C1[X(C6H2BrN3O6)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443380 -1.208528 0.039734 2 6 0 -0.064378 -1.182574 0.048240 3 6 0 0.669717 0.000993 0.038110 4 6 0 -0.069703 1.181272 0.044388 5 6 0 -1.448809 1.200953 0.035768 6 6 0 -2.112588 -0.005281 0.042697 7 7 0 -3.586867 -0.008614 0.037446 8 8 0 -4.138751 1.066925 0.031588 9 8 0 -4.133901 -1.086643 0.035376 10 1 0 -1.985287 2.138421 0.012541 11 7 0 0.576331 2.512233 0.063227 12 8 0 1.490957 2.675717 0.832297 13 8 0 0.084381 3.351390 -0.656243 14 35 0 2.522507 0.004704 -0.171795 15 7 0 0.587719 -2.510522 0.071585 16 8 0 0.111947 -3.349254 -0.659174 17 8 0 1.516331 -2.661547 0.826315 18 1 0 -1.975607 -2.148482 0.019595 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5512973 0.3449732 0.2192753 Standard basis: CC-pVTZ (5D, 7F) There are 604 symmetry adapted cartesian basis functions of A symmetry. There are 521 symmetry adapted basis functions of A symmetry. 521 basis functions, 1011 primitive gaussians, 604 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1488.8511736511 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 521 RedAO= T EigKep= 3.05D-05 NBF= 521 NBsUse= 521 1.00D-06 EigRej= -1.00D+00 NBFU= 521 Initial guess from the checkpoint file: "/scratch/webmo-5066/567403/Gau-7859.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000129 -0.000939 -0.001890 Ang= 0.24 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) = -3419.35276259 A.U. after 14 cycles NFock= 14 Conv=0.93D-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 -0.000465169 0.000056248 -0.000096480 2 6 -0.001932373 0.000987426 -0.001277792 3 6 -0.000149149 -0.000671413 0.000979239 4 6 0.001177098 -0.000352128 -0.000173175 5 6 0.000599010 0.000071595 -0.000121818 6 6 -0.000044989 0.000349159 -0.000592723 7 7 0.000093861 -0.000579689 -0.004300643 8 8 -0.001638652 0.000260881 0.001533365 9 8 0.001577544 0.000254752 0.001580975 10 1 -0.000486787 0.000019218 -0.000126222 11 7 0.004163107 0.001872143 -0.000624914 12 8 -0.001522054 -0.002374066 -0.001162123 13 8 -0.002473090 0.000671199 0.002056249 14 35 0.000306505 0.000353194 0.001287108 15 7 -0.002281040 -0.002415794 0.003394523 16 8 0.001937518 0.002284675 0.000583779 17 8 0.000701718 -0.000820084 -0.002815530 18 1 0.000436943 0.000032685 -0.000123819 ------------------------------------------------------------------- Cartesian Forces: Max 0.004300643 RMS 0.001515499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002953612 RMS 0.001009959 Search for a local minimum. Step number 11 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 6 7 5 8 10 11 9 DE= 1.50D-04 DEPred=-2.23D-05 R=-6.74D+00 Trust test=-6.74D+00 RLast= 1.42D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 0 -1 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.88513. Iteration 1 RMS(Cart)= 0.02234318 RMS(Int)= 0.00038538 Iteration 2 RMS(Cart)= 0.00040773 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60645 0.00114 0.00080 0.00000 0.00080 2.60725 R2 2.60183 0.00110 0.00212 0.00000 0.00212 2.60394 R3 2.04159 -0.00031 -0.00048 0.00000 -0.00048 2.04111 R4 2.63197 0.00140 0.00231 0.00000 0.00231 2.63428 R5 2.79604 0.00016 0.00180 0.00000 0.00180 2.79784 R6 2.63197 0.00111 0.00231 0.00000 0.00231 2.63428 R7 3.52367 0.00124 0.00522 0.00000 0.00522 3.52888 R8 2.60645 0.00108 0.00081 0.00000 0.00081 2.60726 R9 2.79601 0.00027 0.00183 0.00000 0.00183 2.79784 R10 2.60182 0.00109 0.00211 0.00000 0.00212 2.60394 R11 2.04160 -0.00037 -0.00049 0.00000 -0.00049 2.04111 R12 2.78601 0.00119 0.00718 0.00000 0.00718 2.79319 R13 2.28445 -0.00215 -0.00294 0.00000 -0.00294 2.28152 R14 2.28446 -0.00214 -0.00294 0.00000 -0.00294 2.28152 R15 2.27925 -0.00258 -0.00288 0.00000 -0.00288 2.27636 R16 2.28636 -0.00295 -0.00422 0.00000 -0.00422 2.28214 R17 2.28637 -0.00295 -0.00423 0.00000 -0.00423 2.28214 R18 2.27925 -0.00276 -0.00289 0.00000 -0.00289 2.27637 A1 2.05952 0.00031 0.00031 0.00000 0.00031 2.05983 A2 2.10485 0.00018 0.00305 0.00000 0.00305 2.10791 A3 2.11875 -0.00049 -0.00335 0.00000 -0.00335 2.11540 A4 2.14470 -0.00024 -0.00010 0.00000 -0.00010 2.14460 A5 2.00848 0.00153 0.00754 0.00000 0.00754 2.01602 A6 2.13000 -0.00129 -0.00744 0.00000 -0.00744 2.12256 A7 2.02671 0.00000 -0.00001 0.00000 -0.00001 2.02670 A8 2.12496 0.00059 0.00086 0.00000 0.00086 2.12582 A9 2.12509 -0.00055 0.00079 0.00000 0.00080 2.12588 A10 2.14468 0.00002 -0.00009 0.00000 -0.00009 2.14459 A11 2.13005 -0.00193 -0.00746 0.00000 -0.00746 2.12259 A12 2.00846 0.00192 0.00755 0.00000 0.00755 2.01601 A13 2.05954 0.00016 0.00030 0.00000 0.00030 2.05984 A14 2.10485 0.00027 0.00305 0.00000 0.00305 2.10790 A15 2.11873 -0.00043 -0.00333 0.00000 -0.00333 2.11540 A16 2.13094 -0.00025 -0.00044 0.00000 -0.00043 2.13050 A17 2.07609 0.00014 0.00020 0.00000 0.00020 2.07629 A18 2.07609 0.00011 0.00020 0.00000 0.00020 2.07629 A19 2.04264 -0.00049 -0.00229 0.00000 -0.00229 2.04034 A20 2.04264 -0.00051 -0.00230 0.00000 -0.00230 2.04034 A21 2.19790 0.00100 0.00460 0.00000 0.00460 2.20250 A22 2.05009 -0.00122 -0.00470 0.00000 -0.00469 2.04540 A23 2.02506 0.00073 0.00096 0.00000 0.00097 2.02603 A24 2.20620 0.00066 0.00473 0.00000 0.00474 2.21094 A25 2.02566 0.00018 0.00044 0.00000 0.00044 2.02610 A26 2.05056 -0.00085 -0.00512 0.00000 -0.00512 2.04545 A27 2.20669 0.00062 0.00432 0.00000 0.00432 2.21101 D1 -0.01837 -0.00002 -0.00003 0.00000 -0.00003 -0.01840 D2 3.12134 -0.00002 0.00196 0.00000 0.00196 3.12330 D3 3.11093 0.00004 0.00165 0.00000 0.00165 3.11258 D4 -0.03255 0.00004 0.00364 0.00000 0.00364 -0.02890 D5 0.01542 0.00009 0.00704 0.00000 0.00704 0.02246 D6 -3.13872 0.00008 0.00458 0.00000 0.00458 -3.13414 D7 -3.11378 0.00003 0.00531 0.00000 0.00531 -3.10847 D8 0.01526 0.00001 0.00285 0.00000 0.00285 0.01811 D9 0.02063 -0.00006 -0.00643 0.00000 -0.00643 0.01421 D10 -3.00131 -0.00036 -0.02289 0.00000 -0.02289 -3.02420 D11 -3.11894 -0.00006 -0.00856 0.00000 -0.00856 -3.12750 D12 0.14230 -0.00036 -0.02502 0.00000 -0.02502 0.11728 D13 0.74854 -0.00079 0.03177 0.00000 0.03177 0.78032 D14 -2.36945 0.00104 0.04381 0.00000 0.04381 -2.32565 D15 -2.39492 -0.00079 0.03375 0.00000 0.03375 -2.36117 D16 0.77027 0.00104 0.04578 0.00000 0.04578 0.81605 D17 -0.02067 0.00006 0.00646 0.00000 0.00646 -0.01421 D18 3.11908 -0.00002 0.00844 0.00000 0.00844 3.12752 D19 3.00127 0.00044 0.02293 0.00000 0.02293 3.02420 D20 -0.14217 0.00037 0.02491 0.00000 0.02491 -0.11726 D21 0.01843 0.00001 -0.00004 0.00000 -0.00004 0.01839 D22 -3.11090 -0.00005 -0.00169 0.00000 -0.00169 -3.11259 D23 -3.12144 0.00008 -0.00189 0.00000 -0.00189 -3.12333 D24 0.03242 0.00002 -0.00355 0.00000 -0.00354 0.02887 D25 -0.78976 0.00142 -0.02862 0.00000 -0.02863 -0.81839 D26 2.41267 -0.00145 -0.04903 0.00000 -0.04903 2.36364 D27 2.35012 0.00134 -0.02679 0.00000 -0.02679 2.32333 D28 -0.73063 -0.00152 -0.04720 0.00000 -0.04720 -0.77783 D29 -0.01545 -0.00009 -0.00701 0.00000 -0.00701 -0.02246 D30 3.13869 -0.00007 -0.00455 0.00000 -0.00455 3.13414 D31 3.11378 -0.00002 -0.00530 0.00000 -0.00530 3.10848 D32 -0.01526 0.00000 -0.00284 0.00000 -0.00284 -0.01811 D33 -3.13354 -0.00023 -0.00055 0.00000 -0.00055 -3.13409 D34 0.00433 0.00023 0.00265 0.00000 0.00265 0.00698 D35 -0.00410 -0.00024 -0.00294 0.00000 -0.00294 -0.00704 D36 3.13377 0.00022 0.00026 0.00000 0.00026 3.13403 Item Value Threshold Converged? Maximum Force 0.002954 0.000450 NO RMS Force 0.001010 0.000300 NO Maximum Displacement 0.086548 0.001800 NO RMS Displacement 0.022339 0.001200 NO Predicted change in Energy=-4.444149D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002141 -0.003127 0.003680 2 6 0 0.005455 0.007723 1.383331 3 6 0 1.177989 0.006956 2.137254 4 6 0 2.371141 0.012236 1.416420 5 6 0 2.413062 0.001474 0.037398 6 6 0 1.216919 0.007179 -0.646665 7 7 0 1.237592 0.005501 -2.124614 8 8 0 2.321790 0.006689 -2.655796 9 8 0 0.168676 0.002510 -2.685908 10 1 0 3.357271 -0.020884 -0.486629 11 7 0 3.687322 0.029803 2.094212 12 8 0 3.834209 0.820580 2.990960 13 8 0 4.520146 -0.727295 1.656440 14 35 0 1.152253 -0.164141 3.996627 15 7 0 -1.329208 0.020260 2.024080 16 8 0 -2.145846 -0.741850 1.565033 17 8 0 -1.503370 0.808722 2.917980 18 1 0 -0.926951 -0.029068 -0.546545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379698 0.000000 3 C 2.436157 1.394000 0.000000 4 C 2.758301 2.365921 1.394002 0.000000 5 C 2.411161 2.758287 2.436151 1.379701 0.000000 6 C 1.377948 2.364007 2.784192 2.364016 1.377946 7 N 2.460904 3.718043 4.262285 3.718050 2.460902 8 O 3.528977 4.656174 4.927637 4.072518 2.694745 9 O 2.694745 4.072514 4.927639 4.656182 3.528975 10 H 3.390813 3.838259 3.410983 2.143628 1.080108 11 N 4.236976 3.749931 2.509806 1.480556 2.419716 12 O 4.928193 4.231379 2.906252 2.296338 3.378480 13 O 4.865018 4.582278 3.455477 2.285331 2.755395 14 Br 4.158402 2.859020 1.867405 2.859067 4.158433 15 N 2.419722 1.480555 2.509786 3.749920 4.236962 16 O 2.756335 2.285382 3.454856 4.581910 4.865166 17 O 3.379173 2.296367 2.905520 4.230946 4.928270 18 H 1.080108 2.143632 3.410990 3.838274 3.390813 6 7 8 9 10 6 C 0.000000 7 N 1.478094 0.000000 8 O 2.292890 1.207328 0.000000 9 O 2.292890 1.207328 2.153328 0.000000 10 H 2.146510 2.678942 2.403802 3.873565 0.000000 11 N 3.689961 4.878551 4.942448 5.935584 2.602353 12 O 4.554575 5.794469 5.902176 6.806776 3.609593 13 O 4.093294 5.060486 4.895598 6.190629 2.538511 14 Br 4.646902 6.124186 6.756606 6.756587 4.998220 15 N 3.689961 4.878559 5.935588 4.942464 5.316807 16 O 4.094001 5.061589 6.191565 4.897099 5.917212 17 O 4.555122 5.795325 6.807502 5.903328 5.992114 18 H 2.146512 2.678944 3.873568 2.403803 4.284648 11 12 13 14 15 11 N 0.000000 12 O 1.204600 0.000000 13 O 1.207657 2.155776 0.000000 14 Br 3.175432 3.028849 4.139604 0.000000 15 N 5.017030 5.313780 5.908379 3.175311 0.000000 16 O 5.907735 6.343147 6.666635 4.138098 1.207656 17 O 5.313059 5.338091 6.342994 3.026924 1.204601 18 H 5.316821 5.992036 5.917054 4.998174 2.602375 16 17 18 16 O 0.000000 17 O 2.155811 0.000000 18 H 2.540182 3.610691 0.000000 Stoichiometry C6H2BrN3O6 Framework group C1[X(C6H2BrN3O6)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.451645 -1.206108 0.033057 2 6 0 -0.072148 -1.183047 0.037705 3 6 0 0.664913 0.000142 0.031148 4 6 0 -0.072887 1.182874 0.037218 5 6 0 -1.452402 1.205053 0.032563 6 6 0 -2.119250 -0.000734 0.043793 7 7 0 -3.597336 -0.001197 0.048710 8 8 0 -4.143964 1.075296 0.050060 9 8 0 -4.143288 -1.078032 0.050431 10 1 0 -1.989977 2.141623 0.010623 11 7 0 0.586078 2.508645 0.049042 12 8 0 1.484152 2.670010 0.835482 13 8 0 0.133063 3.333523 -0.707787 14 35 0 2.523681 0.000630 -0.148244 15 7 0 0.587678 -2.508384 0.050101 16 8 0 0.136967 -3.333111 -0.708265 17 8 0 1.487488 -2.668080 0.834896 18 1 0 -1.988632 -2.143025 0.011492 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5525011 0.3438429 0.2193666 Standard basis: CC-pVTZ (5D, 7F) There are 604 symmetry adapted cartesian basis functions of A symmetry. There are 521 symmetry adapted basis functions of A symmetry. 521 basis functions, 1011 primitive gaussians, 604 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1488.6800096308 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 521 RedAO= T EigKep= 3.04D-05 NBF= 521 NBsUse= 521 1.00D-06 EigRej= -1.00D+00 NBFU= 521 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/567403/Gau-7859.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000125 -0.000162 Ang= 0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000085 0.000927 0.001231 Ang= -0.18 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) = -3419.35291513 A.U. after 10 cycles NFock= 10 Conv=0.96D-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 0.000015473 -0.000014904 -0.000056590 2 6 -0.000229169 0.000051860 0.000104375 3 6 -0.000018387 0.000058890 -0.000025178 4 6 0.000118907 -0.000115271 0.000252689 5 6 0.000005298 -0.000012238 -0.000060146 6 6 -0.000002408 0.000036519 -0.000295269 7 7 -0.000001997 -0.000143988 0.000385057 8 8 -0.000227391 0.000071740 0.000003035 9 8 0.000225710 0.000071954 0.000009630 10 1 -0.000010300 0.000012637 0.000026040 11 7 -0.000064036 0.000378200 -0.000370120 12 8 0.000005686 -0.000312641 -0.000076986 13 8 -0.000117746 0.000024608 0.000199280 14 35 0.000044310 -0.000074524 -0.000000811 15 7 0.000329515 -0.000140785 0.000174057 16 8 0.000042004 0.000216163 0.000002808 17 8 -0.000119826 -0.000123176 -0.000296174 18 1 0.000004357 0.000014954 0.000024304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385057 RMS 0.000156089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397644 RMS 0.000111127 Search for a local minimum. Step number 12 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 6 7 5 8 10 11 9 12 ITU= 0 -1 -1 1 0 -1 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00414 0.00614 0.00666 0.01712 0.01771 Eigenvalues --- 0.01828 0.02107 0.02261 0.02302 0.02311 Eigenvalues --- 0.02312 0.02546 0.11364 0.11977 0.12397 Eigenvalues --- 0.15811 0.15999 0.20705 0.23408 0.23557 Eigenvalues --- 0.24108 0.24941 0.24997 0.25000 0.25000 Eigenvalues --- 0.25000 0.25012 0.25315 0.26384 0.27249 Eigenvalues --- 0.28708 0.33421 0.34405 0.34896 0.35916 Eigenvalues --- 0.36008 0.43463 0.46755 0.46813 0.48532 Eigenvalues --- 0.50195 0.54125 0.86288 0.94572 0.94644 Eigenvalues --- 0.95053 0.96141 0.96287 RFO step: Lambda=-3.84050494D-06 EMin= 4.13845363D-03 Quartic linear search produced a step of 0.02230. Iteration 1 RMS(Cart)= 0.00132633 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60725 -0.00001 0.00000 0.00005 0.00004 2.60729 R2 2.60394 -0.00008 -0.00001 -0.00015 -0.00015 2.60379 R3 2.04111 -0.00002 0.00000 -0.00007 -0.00007 2.04104 R4 2.63428 0.00002 -0.00001 -0.00005 -0.00006 2.63422 R5 2.79784 -0.00028 -0.00001 -0.00088 -0.00089 2.79696 R6 2.63428 -0.00002 -0.00001 -0.00005 -0.00006 2.63422 R7 3.52888 0.00000 -0.00002 -0.00007 -0.00008 3.52880 R8 2.60726 -0.00002 0.00000 0.00005 0.00004 2.60730 R9 2.79784 -0.00027 -0.00001 -0.00087 -0.00088 2.79696 R10 2.60394 -0.00008 -0.00001 -0.00015 -0.00015 2.60379 R11 2.04111 -0.00002 0.00000 -0.00007 -0.00007 2.04104 R12 2.79319 -0.00040 -0.00002 -0.00136 -0.00138 2.79182 R13 2.28152 -0.00021 0.00001 -0.00016 -0.00015 2.28137 R14 2.28152 -0.00020 0.00001 -0.00016 -0.00015 2.28137 R15 2.27636 -0.00026 0.00001 -0.00026 -0.00025 2.27612 R16 2.28214 -0.00017 0.00001 -0.00010 -0.00009 2.28205 R17 2.28214 -0.00017 0.00001 -0.00010 -0.00009 2.28205 R18 2.27637 -0.00028 0.00001 -0.00026 -0.00025 2.27611 A1 2.05983 0.00001 0.00000 0.00001 0.00001 2.05984 A2 2.10791 -0.00003 -0.00001 -0.00019 -0.00020 2.10771 A3 2.11540 0.00001 0.00001 0.00018 0.00019 2.11559 A4 2.14460 -0.00001 0.00000 0.00004 0.00004 2.14464 A5 2.01602 -0.00016 -0.00002 -0.00046 -0.00048 2.01554 A6 2.12256 0.00017 0.00002 0.00042 0.00044 2.12301 A7 2.02670 -0.00005 0.00000 -0.00010 -0.00010 2.02660 A8 2.12582 0.00010 0.00000 0.00000 -0.00001 2.12582 A9 2.12588 -0.00006 0.00000 -0.00002 -0.00003 2.12586 A10 2.14459 0.00003 0.00000 0.00004 0.00004 2.14463 A11 2.12259 0.00009 0.00002 0.00041 0.00043 2.12302 A12 2.01601 -0.00012 -0.00002 -0.00045 -0.00047 2.01554 A13 2.05984 -0.00001 0.00000 0.00000 0.00000 2.05984 A14 2.10790 -0.00001 -0.00001 -0.00018 -0.00019 2.10771 A15 2.11540 0.00002 0.00001 0.00018 0.00019 2.11558 A16 2.13050 0.00002 0.00000 0.00001 0.00001 2.13051 A17 2.07629 -0.00001 0.00000 0.00000 0.00000 2.07629 A18 2.07629 -0.00001 0.00000 0.00000 0.00000 2.07629 A19 2.04034 0.00007 0.00001 0.00025 0.00026 2.04060 A20 2.04034 0.00007 0.00001 0.00025 0.00026 2.04060 A21 2.20250 -0.00015 -0.00001 -0.00050 -0.00051 2.20199 A22 2.04540 0.00009 0.00001 0.00043 0.00045 2.04585 A23 2.02603 0.00004 0.00000 0.00015 0.00014 2.02617 A24 2.21094 -0.00012 -0.00001 -0.00047 -0.00049 2.21045 A25 2.02610 -0.00002 0.00000 0.00007 0.00006 2.02616 A26 2.04545 0.00014 0.00001 0.00038 0.00040 2.04584 A27 2.21101 -0.00013 -0.00001 -0.00053 -0.00054 2.21046 D1 -0.01840 0.00000 0.00000 -0.00009 -0.00009 -0.01849 D2 3.12330 0.00001 -0.00001 -0.00025 -0.00026 3.12304 D3 3.11258 0.00000 0.00000 0.00000 -0.00001 3.11257 D4 -0.02890 0.00001 -0.00001 -0.00017 -0.00018 -0.02908 D5 0.02246 -0.00001 -0.00002 -0.00046 -0.00048 0.02198 D6 -3.13414 0.00000 -0.00001 -0.00023 -0.00024 -3.13438 D7 -3.10847 -0.00001 -0.00002 -0.00054 -0.00056 -3.10903 D8 0.01811 0.00000 -0.00001 -0.00031 -0.00032 0.01779 D9 0.01421 0.00001 0.00002 0.00060 0.00061 0.01482 D10 -3.02420 0.00005 0.00007 0.00193 0.00200 -3.02220 D11 -3.12750 0.00000 0.00002 0.00077 0.00080 -3.12670 D12 0.11728 0.00004 0.00007 0.00211 0.00218 0.11946 D13 0.78032 -0.00014 -0.00009 -0.00270 -0.00279 0.77753 D14 -2.32565 0.00016 -0.00013 -0.00031 -0.00044 -2.32609 D15 -2.36117 -0.00014 -0.00010 -0.00286 -0.00296 -2.36413 D16 0.81605 0.00016 -0.00013 -0.00048 -0.00061 0.81544 D17 -0.01421 -0.00001 -0.00002 -0.00060 -0.00062 -0.01483 D18 3.12752 -0.00001 -0.00002 -0.00080 -0.00082 3.12670 D19 3.02420 -0.00004 -0.00007 -0.00194 -0.00201 3.02219 D20 -0.11726 -0.00004 -0.00007 -0.00213 -0.00221 -0.11946 D21 0.01839 0.00000 0.00000 0.00010 0.00010 0.01850 D22 -3.11259 0.00000 0.00000 0.00001 0.00001 -3.11258 D23 -3.12333 0.00000 0.00001 0.00029 0.00029 -3.12304 D24 0.02887 0.00000 0.00001 0.00019 0.00020 0.02908 D25 -0.81839 0.00016 0.00008 0.00282 0.00290 -0.81549 D26 2.36364 -0.00015 0.00014 0.00021 0.00035 2.36399 D27 2.32333 0.00015 0.00008 0.00264 0.00271 2.32604 D28 -0.77783 -0.00015 0.00014 0.00003 0.00016 -0.77766 D29 -0.02246 0.00001 0.00002 0.00046 0.00048 -0.02199 D30 3.13414 0.00001 0.00001 0.00022 0.00024 3.13438 D31 3.10848 0.00001 0.00002 0.00055 0.00056 3.10904 D32 -0.01811 0.00001 0.00001 0.00031 0.00032 -0.01778 D33 -3.13409 -0.00006 0.00000 -0.00055 -0.00055 -3.13465 D34 0.00698 0.00005 -0.00001 0.00037 0.00036 0.00734 D35 -0.00704 -0.00006 0.00001 -0.00033 -0.00032 -0.00736 D36 3.13403 0.00006 0.00000 0.00060 0.00060 3.13463 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.005795 0.001800 NO RMS Displacement 0.001326 0.001200 NO Predicted change in Energy=-1.916858D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002221 -0.003415 0.004000 2 6 0 0.005666 0.007629 1.383672 3 6 0 1.178214 0.006774 2.137514 4 6 0 2.371230 0.012522 1.416518 5 6 0 2.413010 0.001564 0.037470 6 6 0 1.216863 0.006704 -0.646430 7 7 0 1.237376 0.004501 -2.123651 8 8 0 2.321311 0.006134 -2.655187 9 8 0 0.168617 0.001664 -2.685073 10 1 0 3.357239 -0.020428 -0.486458 11 7 0 3.687377 0.031081 2.093333 12 8 0 3.833788 0.819863 2.991737 13 8 0 4.520591 -0.725317 1.655230 14 35 0 1.152723 -0.167207 3.996578 15 7 0 -1.328821 0.020702 2.023693 16 8 0 -2.146459 -0.739003 1.562573 17 8 0 -1.503349 0.808789 2.917674 18 1 0 -0.927002 -0.029287 -0.545935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379721 0.000000 3 C 2.436175 1.393969 0.000000 4 C 2.758199 2.365797 1.393971 0.000000 5 C 2.411026 2.758189 2.436172 1.379725 0.000000 6 C 1.377866 2.363961 2.784212 2.363969 1.377865 7 N 2.460197 3.717316 4.261577 3.717323 2.460197 8 O 3.528391 4.655599 4.927135 4.072016 2.694222 9 O 2.694220 4.072011 4.927135 4.655606 3.528390 10 H 3.390720 3.838127 3.410882 2.143506 1.080071 11 N 4.236375 3.749555 2.509669 1.480090 2.418978 12 O 4.928009 4.230854 2.905665 2.296126 3.378745 13 O 4.864501 4.582085 3.455436 2.284982 2.754524 14 Br 4.158264 2.858948 1.867361 2.858980 4.158286 15 N 2.418970 1.480085 2.509656 3.749547 4.236360 16 O 2.754463 2.284974 3.455458 4.582099 4.864477 17 O 3.378745 2.296115 2.905626 4.230824 4.927987 18 H 1.080071 2.143505 3.410885 3.838138 3.390722 6 7 8 9 10 6 C 0.000000 7 N 1.477366 0.000000 8 O 2.292360 1.207248 0.000000 9 O 2.292359 1.207248 2.152906 0.000000 10 H 2.146518 2.678590 2.403589 3.873204 0.000000 11 N 3.689218 4.877107 4.941174 5.934282 2.601339 12 O 4.554754 5.794254 5.902330 6.806549 3.609852 13 O 4.092445 5.058861 4.894032 6.189217 2.537140 14 Br 4.646706 6.123223 6.755858 6.755844 4.997904 15 N 3.689208 4.877099 5.934273 4.941170 5.316174 16 O 4.092395 5.058793 6.189159 4.893941 5.916550 17 O 4.554748 5.794257 6.806546 5.902347 5.991747 18 H 2.146521 2.678594 3.873208 2.403591 4.284664 11 12 13 14 15 11 N 0.000000 12 O 1.204468 0.000000 13 O 1.207609 2.155350 0.000000 14 Br 3.175867 3.028552 4.139557 0.000000 15 N 5.016692 5.313032 5.908293 3.175790 0.000000 16 O 5.908331 6.343180 6.667707 4.139557 1.207607 17 O 5.313004 5.337663 6.343115 3.028419 1.204468 18 H 5.316190 5.991770 5.916575 4.997869 2.601335 16 17 18 16 O 0.000000 17 O 2.155354 0.000000 18 H 2.537040 3.609866 0.000000 Stoichiometry C6H2BrN3O6 Framework group C1[X(C6H2BrN3O6)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.451764 -1.205512 0.032948 2 6 0 -0.072238 -1.182887 0.038126 3 6 0 0.665229 0.000012 0.031716 4 6 0 -0.072243 1.182910 0.038133 5 6 0 -1.451773 1.205514 0.032948 6 6 0 -2.118958 -0.000001 0.043392 7 7 0 -3.596319 -0.000008 0.047423 8 8 0 -4.142853 1.076443 0.049138 9 8 0 -4.142843 -1.076463 0.049114 10 1 0 -1.988858 2.142329 0.011286 11 7 0 0.586291 2.508364 0.051176 12 8 0 1.485894 2.668866 0.835840 13 8 0 0.133466 3.333850 -0.705025 14 35 0 2.523717 -0.000021 -0.150108 15 7 0 0.586313 -2.508328 0.051158 16 8 0 0.133397 -3.333857 -0.704940 17 8 0 1.485950 -2.668798 0.835789 18 1 0 -1.988838 -2.142334 0.011276 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5525178 0.3439387 0.2193968 Standard basis: CC-pVTZ (5D, 7F) There are 604 symmetry adapted cartesian basis functions of A symmetry. There are 521 symmetry adapted basis functions of A symmetry. 521 basis functions, 1011 primitive gaussians, 604 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1488.7825219482 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 521 RedAO= T EigKep= 3.04D-05 NBF= 521 NBsUse= 521 1.00D-06 EigRej= -1.00D+00 NBFU= 521 Initial guess from the checkpoint file: "/scratch/webmo-5066/567403/Gau-7859.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 -0.000028 0.000197 Ang= -0.02 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) = -3419.35291689 A.U. after 9 cycles NFock= 9 Conv=0.66D-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 0.000009021 0.000002445 0.000021049 2 6 -0.000079692 -0.000000649 0.000021106 3 6 0.000000505 -0.000005127 -0.000003765 4 6 0.000080075 0.000002594 0.000021086 5 6 -0.000008034 0.000003757 0.000023850 6 6 0.000000877 0.000006216 -0.000094879 7 7 -0.000000628 0.000019172 0.000055899 8 8 0.000011802 0.000014560 -0.000019603 9 8 -0.000011369 0.000014632 -0.000020054 10 1 -0.000002713 0.000006297 0.000003676 11 7 -0.000017078 -0.000010754 0.000013277 12 8 -0.000021160 -0.000006943 -0.000003007 13 8 -0.000000994 -0.000011471 -0.000017582 14 35 0.000005609 -0.000016893 0.000004317 15 7 0.000014363 0.000001838 0.000001524 16 8 -0.000000823 -0.000016217 -0.000011957 17 8 0.000016993 -0.000010180 0.000001005 18 1 0.000003245 0.000006722 0.000004059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094879 RMS 0.000024307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038582 RMS 0.000013212 Search for a local minimum. Step number 13 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 6 7 5 8 10 11 9 12 13 DE= -1.76D-06 DEPred=-1.92D-06 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 7.83D-03 DXNew= 8.4090D-02 2.3490D-02 Trust test= 9.19D-01 RLast= 7.83D-03 DXMaxT set to 5.00D-02 ITU= 1 0 -1 -1 1 0 -1 -1 0 0 -1 1 0 Eigenvalues --- 0.00423 0.00614 0.00666 0.01712 0.01771 Eigenvalues --- 0.01828 0.02095 0.02261 0.02299 0.02311 Eigenvalues --- 0.02313 0.02522 0.11333 0.11919 0.12405 Eigenvalues --- 0.15797 0.15999 0.20573 0.22157 0.23554 Eigenvalues --- 0.24369 0.24937 0.24997 0.25000 0.25000 Eigenvalues --- 0.25000 0.25027 0.25465 0.26569 0.27164 Eigenvalues --- 0.28451 0.33951 0.34407 0.35057 0.35917 Eigenvalues --- 0.36009 0.43457 0.46811 0.47176 0.48532 Eigenvalues --- 0.50534 0.54300 0.87130 0.94572 0.94621 Eigenvalues --- 0.95053 0.95922 0.96288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-2.44335482D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99796 0.00204 Iteration 1 RMS(Cart)= 0.00011265 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60729 0.00001 0.00000 0.00002 0.00002 2.60732 R2 2.60379 0.00003 0.00000 0.00006 0.00006 2.60385 R3 2.04104 0.00000 0.00000 -0.00001 -0.00001 2.04103 R4 2.63422 0.00002 0.00000 0.00003 0.00003 2.63425 R5 2.79696 -0.00003 0.00000 -0.00013 -0.00013 2.79683 R6 2.63422 0.00001 0.00000 0.00001 0.00001 2.63424 R7 3.52880 0.00001 0.00000 0.00000 0.00000 3.52880 R8 2.60730 0.00001 0.00000 0.00001 0.00001 2.60731 R9 2.79696 -0.00004 0.00000 -0.00015 -0.00014 2.79682 R10 2.60379 0.00003 0.00000 0.00006 0.00006 2.60384 R11 2.04104 0.00000 0.00000 -0.00001 -0.00001 2.04103 R12 2.79182 -0.00002 0.00000 -0.00010 -0.00010 2.79172 R13 2.28137 0.00002 0.00000 0.00003 0.00003 2.28140 R14 2.28137 0.00002 0.00000 0.00003 0.00003 2.28140 R15 2.27612 -0.00001 0.00000 0.00000 0.00000 2.27612 R16 2.28205 0.00001 0.00000 0.00002 0.00002 2.28207 R17 2.28205 0.00001 0.00000 0.00002 0.00002 2.28207 R18 2.27611 0.00000 0.00000 0.00000 0.00000 2.27612 A1 2.05984 0.00002 0.00000 0.00009 0.00009 2.05993 A2 2.10771 -0.00001 0.00000 -0.00006 -0.00006 2.10765 A3 2.11559 -0.00001 0.00000 -0.00003 -0.00003 2.11556 A4 2.14464 -0.00002 0.00000 -0.00007 -0.00007 2.14457 A5 2.01554 0.00002 0.00000 0.00007 0.00007 2.01561 A6 2.12301 -0.00001 0.00000 0.00001 0.00000 2.12301 A7 2.02660 0.00001 0.00000 0.00006 0.00006 2.02666 A8 2.12582 0.00000 0.00000 0.00001 0.00001 2.12583 A9 2.12586 -0.00002 0.00000 -0.00008 -0.00008 2.12578 A10 2.14463 -0.00001 0.00000 -0.00005 -0.00005 2.14458 A11 2.12302 -0.00002 0.00000 -0.00004 -0.00004 2.12297 A12 2.01554 0.00003 0.00000 0.00009 0.00009 2.01563 A13 2.05984 0.00002 0.00000 0.00008 0.00008 2.05992 A14 2.10771 -0.00001 0.00000 -0.00005 -0.00005 2.10765 A15 2.11558 -0.00001 0.00000 -0.00002 -0.00002 2.11556 A16 2.13051 -0.00003 0.00000 -0.00011 -0.00011 2.13041 A17 2.07629 0.00001 0.00000 0.00005 0.00005 2.07634 A18 2.07629 0.00001 0.00000 0.00005 0.00005 2.07634 A19 2.04060 0.00001 0.00000 0.00005 0.00005 2.04065 A20 2.04060 0.00001 0.00000 0.00005 0.00005 2.04065 A21 2.20199 -0.00002 0.00000 -0.00010 -0.00010 2.20189 A22 2.04585 -0.00002 0.00000 -0.00008 -0.00008 2.04577 A23 2.02617 0.00000 0.00000 -0.00001 -0.00001 2.02616 A24 2.21045 0.00003 0.00000 0.00008 0.00008 2.21054 A25 2.02616 0.00000 0.00000 0.00000 0.00000 2.02616 A26 2.04584 -0.00002 0.00000 -0.00005 -0.00005 2.04579 A27 2.21046 0.00002 0.00000 0.00006 0.00006 2.21052 D1 -0.01849 0.00000 0.00000 -0.00001 -0.00001 -0.01850 D2 3.12304 0.00000 0.00000 -0.00001 -0.00001 3.12303 D3 3.11257 0.00000 0.00000 0.00000 0.00000 3.11258 D4 -0.02908 0.00000 0.00000 0.00000 0.00000 -0.02908 D5 0.02198 0.00000 0.00000 -0.00001 -0.00001 0.02197 D6 -3.13438 0.00000 0.00000 -0.00002 -0.00002 -3.13441 D7 -3.10903 0.00000 0.00000 -0.00003 -0.00003 -3.10906 D8 0.01779 0.00000 0.00000 -0.00004 -0.00004 0.01775 D9 0.01482 0.00000 0.00000 0.00002 0.00002 0.01484 D10 -3.02220 0.00000 0.00000 0.00010 0.00010 -3.02210 D11 -3.12670 0.00000 0.00000 0.00002 0.00002 -3.12669 D12 0.11946 0.00000 0.00000 0.00010 0.00010 0.11956 D13 0.77753 0.00000 0.00001 0.00026 0.00027 0.77779 D14 -2.32609 0.00000 0.00000 0.00018 0.00018 -2.32590 D15 -2.36413 0.00000 0.00001 0.00026 0.00027 -2.36386 D16 0.81544 0.00000 0.00000 0.00018 0.00018 0.81563 D17 -0.01483 0.00000 0.00000 0.00000 0.00000 -0.01483 D18 3.12670 0.00000 0.00000 0.00001 0.00001 3.12671 D19 3.02219 0.00000 0.00000 -0.00008 -0.00007 3.02212 D20 -0.11946 0.00000 0.00000 -0.00007 -0.00007 -0.11953 D21 0.01850 0.00000 0.00000 -0.00002 -0.00002 0.01847 D22 -3.11258 0.00000 0.00000 0.00000 0.00000 -3.11258 D23 -3.12304 0.00000 0.00000 -0.00003 -0.00003 -3.12307 D24 0.02908 0.00000 0.00000 -0.00001 -0.00001 0.02907 D25 -0.81549 0.00000 -0.00001 0.00004 0.00003 -0.81546 D26 2.36399 0.00000 0.00000 0.00008 0.00008 2.36407 D27 2.32604 0.00000 -0.00001 0.00004 0.00004 2.32608 D28 -0.77766 0.00000 0.00000 0.00009 0.00009 -0.77758 D29 -0.02199 0.00000 0.00000 0.00003 0.00003 -0.02195 D30 3.13438 0.00000 0.00000 0.00004 0.00004 3.13442 D31 3.10904 0.00000 0.00000 0.00001 0.00001 3.10905 D32 -0.01778 0.00000 0.00000 0.00002 0.00002 -0.01776 D33 -3.13465 0.00000 0.00000 0.00003 0.00003 -3.13462 D34 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D35 -0.00736 0.00000 0.00000 0.00002 0.00002 -0.00735 D36 3.13463 0.00000 0.00000 -0.00001 -0.00001 3.13462 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000434 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-2.288042D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3797 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3779 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0801 -DE/DX = 0.0 ! ! R4 R(2,3) 1.394 -DE/DX = 0.0 ! ! R5 R(2,15) 1.4801 -DE/DX = 0.0 ! ! R6 R(3,4) 1.394 -DE/DX = 0.0 ! ! R7 R(3,14) 1.8674 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3797 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4801 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3779 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0801 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4774 -DE/DX = 0.0 ! ! R13 R(7,8) 1.2072 -DE/DX = 0.0 ! ! R14 R(7,9) 1.2072 -DE/DX = 0.0 ! ! R15 R(11,12) 1.2045 -DE/DX = 0.0 ! ! R16 R(11,13) 1.2076 -DE/DX = 0.0 ! ! R17 R(15,16) 1.2076 -DE/DX = 0.0 ! ! R18 R(15,17) 1.2045 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.02 -DE/DX = 0.0 ! ! A2 A(2,1,18) 120.7629 -DE/DX = 0.0 ! ! A3 A(6,1,18) 121.2143 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.8788 -DE/DX = 0.0 ! ! A5 A(1,2,15) 115.4819 -DE/DX = 0.0 ! ! A6 A(3,2,15) 121.6392 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.1157 -DE/DX = 0.0 ! ! A8 A(2,3,14) 121.8003 -DE/DX = 0.0 ! ! A9 A(4,3,14) 121.8026 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.8782 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6398 -DE/DX = 0.0 ! ! A12 A(5,4,11) 115.482 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.0204 -DE/DX = 0.0 ! ! A14 A(4,5,10) 120.7627 -DE/DX = 0.0 ! ! A15 A(6,5,10) 121.2141 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.0695 -DE/DX = 0.0 ! ! A17 A(1,6,7) 118.9626 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.9627 -DE/DX = 0.0 ! ! A19 A(6,7,8) 116.9176 -DE/DX = 0.0 ! ! A20 A(6,7,9) 116.9176 -DE/DX = 0.0 ! ! A21 A(8,7,9) 126.1648 -DE/DX = 0.0 ! ! A22 A(4,11,12) 117.2185 -DE/DX = 0.0 ! ! A23 A(4,11,13) 116.0909 -DE/DX = 0.0 ! ! A24 A(12,11,13) 126.6496 -DE/DX = 0.0 ! ! A25 A(2,15,16) 116.0906 -DE/DX = 0.0 ! ! A26 A(2,15,17) 117.218 -DE/DX = 0.0 ! ! A27 A(16,15,17) 126.6502 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.0591 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 178.9372 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 178.3373 -DE/DX = 0.0 ! ! D4 D(18,1,2,15) -1.6664 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.2594 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.587 -DE/DX = 0.0 ! ! D7 D(18,1,6,5) -178.1342 -DE/DX = 0.0 ! ! D8 D(18,1,6,7) 1.0195 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.8493 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -173.1593 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) -179.1469 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) 6.8445 -DE/DX = 0.0 ! ! D13 D(1,2,15,16) 44.549 -DE/DX = 0.0 ! ! D14 D(1,2,15,17) -133.2749 -DE/DX = 0.0 ! ! D15 D(3,2,15,16) -135.4546 -DE/DX = 0.0 ! ! D16 D(3,2,15,17) 46.7215 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.8496 -DE/DX = 0.0 ! ! D18 D(2,3,4,11) 179.1467 -DE/DX = 0.0 ! ! D19 D(14,3,4,5) 173.1589 -DE/DX = 0.0 ! ! D20 D(14,3,4,11) -6.8448 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.0598 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) -178.3376 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -178.9367 -DE/DX = 0.0 ! ! D24 D(11,4,5,10) 1.6659 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) -46.7241 -DE/DX = 0.0 ! ! D26 D(3,4,11,13) 135.4465 -DE/DX = 0.0 ! ! D27 D(5,4,11,12) 133.2725 -DE/DX = 0.0 ! ! D28 D(5,4,11,13) -44.5569 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -1.2597 -DE/DX = 0.0 ! ! D30 D(4,5,6,7) 179.5867 -DE/DX = 0.0 ! ! D31 D(10,5,6,1) 178.1348 -DE/DX = 0.0 ! ! D32 D(10,5,6,7) -1.0188 -DE/DX = 0.0 ! ! D33 D(1,6,7,8) -179.6021 -DE/DX = 0.0 ! ! D34 D(1,6,7,9) 0.4205 -DE/DX = 0.0 ! ! D35 D(5,6,7,8) -0.4218 -DE/DX = 0.0 ! ! D36 D(5,6,7,9) 179.6008 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002221 -0.003415 0.004000 2 6 0 0.005666 0.007629 1.383672 3 6 0 1.178214 0.006774 2.137514 4 6 0 2.371230 0.012522 1.416518 5 6 0 2.413010 0.001564 0.037470 6 6 0 1.216863 0.006704 -0.646430 7 7 0 1.237376 0.004501 -2.123651 8 8 0 2.321311 0.006134 -2.655187 9 8 0 0.168617 0.001664 -2.685073 10 1 0 3.357239 -0.020428 -0.486458 11 7 0 3.687377 0.031081 2.093333 12 8 0 3.833788 0.819863 2.991737 13 8 0 4.520591 -0.725317 1.655230 14 35 0 1.152723 -0.167207 3.996578 15 7 0 -1.328821 0.020702 2.023693 16 8 0 -2.146459 -0.739003 1.562573 17 8 0 -1.503349 0.808789 2.917674 18 1 0 -0.927002 -0.029287 -0.545935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379721 0.000000 3 C 2.436175 1.393969 0.000000 4 C 2.758199 2.365797 1.393971 0.000000 5 C 2.411026 2.758189 2.436172 1.379725 0.000000 6 C 1.377866 2.363961 2.784212 2.363969 1.377865 7 N 2.460197 3.717316 4.261577 3.717323 2.460197 8 O 3.528391 4.655599 4.927135 4.072016 2.694222 9 O 2.694220 4.072011 4.927135 4.655606 3.528390 10 H 3.390720 3.838127 3.410882 2.143506 1.080071 11 N 4.236375 3.749555 2.509669 1.480090 2.418978 12 O 4.928009 4.230854 2.905665 2.296126 3.378745 13 O 4.864501 4.582085 3.455436 2.284982 2.754524 14 Br 4.158264 2.858948 1.867361 2.858980 4.158286 15 N 2.418970 1.480085 2.509656 3.749547 4.236360 16 O 2.754463 2.284974 3.455458 4.582099 4.864477 17 O 3.378745 2.296115 2.905626 4.230824 4.927987 18 H 1.080071 2.143505 3.410885 3.838138 3.390722 6 7 8 9 10 6 C 0.000000 7 N 1.477366 0.000000 8 O 2.292360 1.207248 0.000000 9 O 2.292359 1.207248 2.152906 0.000000 10 H 2.146518 2.678590 2.403589 3.873204 0.000000 11 N 3.689218 4.877107 4.941174 5.934282 2.601339 12 O 4.554754 5.794254 5.902330 6.806549 3.609852 13 O 4.092445 5.058861 4.894032 6.189217 2.537140 14 Br 4.646706 6.123223 6.755858 6.755844 4.997904 15 N 3.689208 4.877099 5.934273 4.941170 5.316174 16 O 4.092395 5.058793 6.189159 4.893941 5.916550 17 O 4.554748 5.794257 6.806546 5.902347 5.991747 18 H 2.146521 2.678594 3.873208 2.403591 4.284664 11 12 13 14 15 11 N 0.000000 12 O 1.204468 0.000000 13 O 1.207609 2.155350 0.000000 14 Br 3.175867 3.028552 4.139557 0.000000 15 N 5.016692 5.313032 5.908293 3.175790 0.000000 16 O 5.908331 6.343180 6.667707 4.139557 1.207607 17 O 5.313004 5.337663 6.343115 3.028419 1.204468 18 H 5.316190 5.991770 5.916575 4.997869 2.601335 16 17 18 16 O 0.000000 17 O 2.155354 0.000000 18 H 2.537040 3.609866 0.000000 Stoichiometry C6H2BrN3O6 Framework group C1[X(C6H2BrN3O6)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.451764 -1.205512 0.032948 2 6 0 -0.072238 -1.182887 0.038126 3 6 0 0.665229 0.000012 0.031716 4 6 0 -0.072243 1.182910 0.038133 5 6 0 -1.451773 1.205514 0.032948 6 6 0 -2.118958 -0.000001 0.043392 7 7 0 -3.596319 -0.000008 0.047423 8 8 0 -4.142853 1.076443 0.049138 9 8 0 -4.142843 -1.076463 0.049114 10 1 0 -1.988858 2.142329 0.011286 11 7 0 0.586291 2.508364 0.051176 12 8 0 1.485894 2.668866 0.835840 13 8 0 0.133466 3.333850 -0.705025 14 35 0 2.523717 -0.000021 -0.150108 15 7 0 0.586313 -2.508328 0.051158 16 8 0 0.133397 -3.333857 -0.704940 17 8 0 1.485950 -2.668798 0.835789 18 1 0 -1.988838 -2.142334 0.011276 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5525178 0.3439387 0.2193968 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -485.43139 -63.41900 -57.23974 -57.23710 -57.23680 Alpha occ. eigenvalues -- -19.70390 -19.70390 -19.70230 -19.70230 -19.70121 Alpha occ. eigenvalues -- -19.70118 -15.04348 -15.04348 -15.04276 -10.69334 Alpha occ. eigenvalues -- -10.67554 -10.67552 -10.66666 -10.63852 -10.63850 Alpha occ. eigenvalues -- -9.08336 -6.90734 -6.89728 -6.89630 -2.94127 Alpha occ. eigenvalues -- -2.93778 -2.93683 -2.92757 -2.92756 -1.41876 Alpha occ. eigenvalues -- -1.41859 -1.41671 -1.23277 -1.23267 -1.23074 Alpha occ. eigenvalues -- -1.08738 -1.00124 -0.99037 -0.93344 -0.86858 Alpha occ. eigenvalues -- -0.85576 -0.83395 -0.73411 -0.72894 -0.70551 Alpha occ. eigenvalues -- -0.69178 -0.67818 -0.67323 -0.66589 -0.65526 Alpha occ. eigenvalues -- -0.65185 -0.63999 -0.63979 -0.61758 -0.60439 Alpha occ. eigenvalues -- -0.54619 -0.53669 -0.51579 -0.45452 -0.44810 Alpha occ. eigenvalues -- -0.44088 -0.43622 -0.43008 -0.42418 -0.42220 Alpha occ. eigenvalues -- -0.42187 -0.42117 -0.41904 -0.39086 -0.38273 Alpha occ. eigenvalues -- -0.36674 Alpha virt. eigenvalues -- -0.10504 -0.08998 -0.06332 -0.01818 -0.01728 Alpha virt. eigenvalues -- 0.00131 0.06815 0.09386 0.10420 0.12309 Alpha virt. eigenvalues -- 0.15096 0.15860 0.18686 0.19860 0.20011 Alpha virt. eigenvalues -- 0.20397 0.21197 0.24320 0.26509 0.27098 Alpha virt. eigenvalues -- 0.27662 0.28339 0.28514 0.28709 0.29423 Alpha virt. eigenvalues -- 0.30983 0.31655 0.32018 0.32542 0.33033 Alpha virt. eigenvalues -- 0.34657 0.35293 0.36638 0.37772 0.38121 Alpha virt. eigenvalues -- 0.38779 0.39407 0.40869 0.41537 0.42006 Alpha virt. eigenvalues -- 0.43735 0.44816 0.45796 0.48665 0.49188 Alpha virt. eigenvalues -- 0.50116 0.50915 0.51337 0.51951 0.53992 Alpha virt. eigenvalues -- 0.54596 0.54925 0.55591 0.56896 0.57445 Alpha virt. eigenvalues -- 0.57749 0.59921 0.61033 0.61347 0.61903 Alpha virt. eigenvalues -- 0.62381 0.63096 0.64617 0.66321 0.66595 Alpha virt. eigenvalues -- 0.66641 0.68192 0.69115 0.69371 0.69813 Alpha virt. eigenvalues -- 0.71036 0.73810 0.73946 0.74564 0.75637 Alpha virt. eigenvalues -- 0.76177 0.76214 0.77488 0.78676 0.79908 Alpha virt. eigenvalues -- 0.80200 0.80432 0.81679 0.82546 0.82887 Alpha virt. eigenvalues -- 0.83845 0.84076 0.84959 0.87994 0.88588 Alpha virt. eigenvalues -- 0.90632 0.91474 0.94621 0.95358 0.96174 Alpha virt. eigenvalues -- 0.97311 0.97825 1.00899 1.03120 1.03145 Alpha virt. eigenvalues -- 1.04729 1.07038 1.10110 1.10214 1.12354 Alpha virt. eigenvalues -- 1.13737 1.14920 1.18136 1.19075 1.22252 Alpha virt. eigenvalues -- 1.22737 1.25218 1.27469 1.27892 1.30167 Alpha virt. eigenvalues -- 1.30378 1.34784 1.35931 1.38132 1.38815 Alpha virt. eigenvalues -- 1.40699 1.40839 1.41544 1.43877 1.46327 Alpha virt. eigenvalues -- 1.46547 1.47899 1.48298 1.48801 1.50453 Alpha virt. eigenvalues -- 1.51363 1.52063 1.52887 1.53605 1.56044 Alpha virt. eigenvalues -- 1.56199 1.58210 1.58220 1.60289 1.60335 Alpha virt. eigenvalues -- 1.62290 1.62805 1.63013 1.64162 1.66246 Alpha virt. eigenvalues -- 1.67618 1.68998 1.70378 1.70527 1.71830 Alpha virt. eigenvalues -- 1.72508 1.74446 1.74661 1.76231 1.77555 Alpha virt. eigenvalues -- 1.79924 1.82700 1.82806 1.85206 1.87361 Alpha virt. eigenvalues -- 1.89148 1.89448 1.90601 1.90962 1.95067 Alpha virt. eigenvalues -- 1.96513 1.97400 1.97864 1.98625 2.04120 Alpha virt. eigenvalues -- 2.04728 2.06040 2.07669 2.11045 2.13678 Alpha virt. eigenvalues -- 2.14317 2.15931 2.16759 2.19254 2.20799 Alpha virt. eigenvalues -- 2.20818 2.22895 2.22987 2.24506 2.25110 Alpha virt. eigenvalues -- 2.26489 2.27104 2.28160 2.28514 2.31450 Alpha virt. eigenvalues -- 2.31470 2.34205 2.35224 2.36056 2.41226 Alpha virt. eigenvalues -- 2.41470 2.43255 2.44871 2.45539 2.47326 Alpha virt. eigenvalues -- 2.48455 2.49588 2.51239 2.51901 2.54778 Alpha virt. eigenvalues -- 2.59725 2.61204 2.62382 2.63788 2.67654 Alpha virt. eigenvalues -- 2.69743 2.72948 2.74688 2.76953 2.78121 Alpha virt. eigenvalues -- 2.78786 2.79338 2.81107 2.83381 2.85203 Alpha virt. eigenvalues -- 2.85849 2.88140 2.90180 2.92137 2.93160 Alpha virt. eigenvalues -- 2.93723 2.96717 2.97341 2.98599 2.99767 Alpha virt. eigenvalues -- 2.99946 3.02198 3.02922 3.05981 3.07088 Alpha virt. eigenvalues -- 3.08925 3.09622 3.09829 3.11630 3.13053 Alpha virt. eigenvalues -- 3.13461 3.14802 3.16712 3.17716 3.21311 Alpha virt. eigenvalues -- 3.25098 3.27004 3.29150 3.30046 3.31272 Alpha virt. eigenvalues -- 3.33513 3.34516 3.35690 3.37606 3.38212 Alpha virt. eigenvalues -- 3.40736 3.41993 3.42743 3.45881 3.47461 Alpha virt. eigenvalues -- 3.47961 3.54129 3.57040 3.59597 3.60522 Alpha virt. eigenvalues -- 3.62895 3.67154 3.68883 3.69823 3.69973 Alpha virt. eigenvalues -- 3.71911 3.72744 3.73180 3.75280 3.77519 Alpha virt. eigenvalues -- 3.78306 3.80586 3.81957 3.84256 3.85107 Alpha virt. eigenvalues -- 3.86746 3.90080 3.90717 3.91904 3.93598 Alpha virt. eigenvalues -- 3.94248 3.96026 3.97404 3.98539 3.99094 Alpha virt. eigenvalues -- 4.01452 4.04745 4.04963 4.07473 4.09440 Alpha virt. eigenvalues -- 4.09785 4.10948 4.11697 4.13157 4.13681 Alpha virt. eigenvalues -- 4.14366 4.15125 4.16524 4.18688 4.19204 Alpha virt. eigenvalues -- 4.20316 4.21509 4.23793 4.24209 4.24551 Alpha virt. eigenvalues -- 4.28065 4.31578 4.33042 4.36290 4.37755 Alpha virt. eigenvalues -- 4.41800 4.42918 4.44196 4.46949 4.48255 Alpha virt. eigenvalues -- 4.48434 4.52123 4.52714 4.53215 4.55791 Alpha virt. eigenvalues -- 4.58161 4.59858 4.61478 4.62930 4.65445 Alpha virt. eigenvalues -- 4.66892 4.69376 4.71987 4.72245 4.72849 Alpha virt. eigenvalues -- 4.73881 4.74697 4.75032 4.76692 4.80825 Alpha virt. eigenvalues -- 4.83209 4.87875 4.89536 4.91483 4.96022 Alpha virt. eigenvalues -- 4.97221 4.97570 5.01088 5.05669 5.05830 Alpha virt. eigenvalues -- 5.10681 5.11584 5.12492 5.12702 5.13111 Alpha virt. eigenvalues -- 5.13662 5.13864 5.14703 5.15224 5.16360 Alpha virt. eigenvalues -- 5.18082 5.18387 5.22418 5.23125 5.26019 Alpha virt. eigenvalues -- 5.28080 5.28387 5.31448 5.32362 5.34333 Alpha virt. eigenvalues -- 5.35672 5.36960 5.43337 5.48614 5.56086 Alpha virt. eigenvalues -- 5.58645 5.59480 5.60838 5.61160 5.61724 Alpha virt. eigenvalues -- 5.64936 5.71800 5.74986 5.80097 5.91053 Alpha virt. eigenvalues -- 5.92594 6.01680 6.02402 6.10907 6.21433 Alpha virt. eigenvalues -- 6.23881 6.24477 6.26538 6.28568 6.29129 Alpha virt. eigenvalues -- 6.30619 6.30749 6.32497 6.33460 6.34172 Alpha virt. eigenvalues -- 6.34412 6.34572 6.38195 6.38336 6.40998 Alpha virt. eigenvalues -- 6.46549 6.49703 6.50820 6.51455 6.57075 Alpha virt. eigenvalues -- 6.59262 6.61182 6.63499 6.64096 6.79406 Alpha virt. eigenvalues -- 6.79795 6.82576 6.83062 6.83425 6.85647 Alpha virt. eigenvalues -- 6.85960 6.87655 6.88101 6.99851 7.01929 Alpha virt. eigenvalues -- 7.04320 7.06371 7.06892 7.14455 7.16765 Alpha virt. eigenvalues -- 7.18280 7.18638 7.45095 7.45705 7.56319 Alpha virt. eigenvalues -- 7.61457 9.36164 9.43993 9.50509 11.88867 Alpha virt. eigenvalues -- 11.96022 12.40367 12.68430 12.90898 12.92918 Alpha virt. eigenvalues -- 13.89232 13.93828 13.97962 14.04477 15.30716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.130786 0.354550 -0.071320 -0.032347 -0.069984 0.413651 2 C 0.354550 5.594011 0.330227 -0.147190 -0.032345 -0.141910 3 C -0.071320 0.330227 5.189271 0.330245 -0.071322 -0.048037 4 C -0.032347 -0.147190 0.330245 5.593966 0.354554 -0.141907 5 C -0.069984 -0.032345 -0.071322 0.354554 5.130775 0.413652 6 C 0.413651 -0.141910 -0.048037 -0.141907 0.413652 5.449522 7 N -0.051090 0.004670 -0.000120 0.004670 -0.051091 0.303090 8 O 0.005444 0.000131 0.000074 0.005423 0.039671 -0.136593 9 O 0.039670 0.005423 0.000074 0.000131 0.005444 -0.136593 10 H 0.006499 -0.001838 0.006890 -0.044926 0.402764 -0.023476 11 N 0.000086 0.004656 -0.036915 0.203218 -0.026056 0.007934 12 O 0.000192 0.002643 0.004406 -0.053077 -0.000199 -0.000812 13 O 0.000265 0.000094 0.007853 -0.091374 0.017143 0.002650 14 Br 0.005180 -0.087110 0.394324 -0.087102 0.005180 -0.000934 15 N -0.026056 0.203212 -0.036913 0.004656 0.000086 0.007934 16 O 0.017145 -0.091384 0.007852 0.000094 0.000265 0.002650 17 O -0.000200 -0.053076 0.004406 0.002643 0.000192 -0.000812 18 H 0.402763 -0.044925 0.006890 -0.001838 0.006499 -0.023475 7 8 9 10 11 12 1 C -0.051090 0.005444 0.039670 0.006499 0.000086 0.000192 2 C 0.004670 0.000131 0.005423 -0.001838 0.004656 0.002643 3 C -0.000120 0.000074 0.000074 0.006890 -0.036915 0.004406 4 C 0.004670 0.005423 0.000131 -0.044926 0.203218 -0.053077 5 C -0.051091 0.039671 0.005444 0.402764 -0.026056 -0.000199 6 C 0.303090 -0.136593 -0.136593 -0.023476 0.007934 -0.000812 7 N 5.458281 0.492994 0.492994 -0.008627 -0.000049 0.000001 8 O 0.492994 7.948448 -0.110110 0.015904 -0.000002 0.000000 9 O 0.492994 -0.110110 7.948448 0.000597 0.000001 0.000000 10 H -0.008627 0.015904 0.000597 0.441753 -0.004322 0.000315 11 N -0.000049 -0.000002 0.000001 -0.004322 5.615066 0.444349 12 O 0.000001 0.000000 0.000000 0.000315 0.444349 7.962559 13 O -0.000012 0.000002 0.000000 0.010431 0.457271 -0.110346 14 Br 0.000010 0.000000 0.000000 -0.000082 0.001054 -0.014715 15 N -0.000049 0.000001 -0.000002 0.000008 -0.000051 0.000003 16 O -0.000012 0.000000 0.000002 -0.000001 0.000001 0.000000 17 O 0.000001 0.000000 0.000000 -0.000001 0.000003 -0.000002 18 H -0.008627 0.000597 0.015904 -0.000084 0.000008 -0.000001 13 14 15 16 17 18 1 C 0.000265 0.005180 -0.026056 0.017145 -0.000200 0.402763 2 C 0.000094 -0.087110 0.203212 -0.091384 -0.053076 -0.044925 3 C 0.007853 0.394324 -0.036913 0.007852 0.004406 0.006890 4 C -0.091374 -0.087102 0.004656 0.000094 0.002643 -0.001838 5 C 0.017143 0.005180 0.000086 0.000265 0.000192 0.006499 6 C 0.002650 -0.000934 0.007934 0.002650 -0.000812 -0.023475 7 N -0.000012 0.000010 -0.000049 -0.000012 0.000001 -0.008627 8 O 0.000002 0.000000 0.000001 0.000000 0.000000 0.000597 9 O 0.000000 0.000000 -0.000002 0.000002 0.000000 0.015904 10 H 0.010431 -0.000082 0.000008 -0.000001 -0.000001 -0.000084 11 N 0.457271 0.001054 -0.000051 0.000001 0.000003 0.000008 12 O -0.110346 -0.014715 0.000003 0.000000 -0.000002 -0.000001 13 O 7.955078 0.000264 0.000001 0.000000 0.000000 -0.000001 14 Br 0.000264 34.716480 0.001053 0.000264 -0.014723 -0.000082 15 N 0.000001 0.001053 5.615062 0.457277 0.444343 -0.004323 16 O 0.000000 0.000264 0.457277 7.955080 -0.110343 0.010433 17 O 0.000000 -0.014723 0.444343 -0.110343 7.962569 0.000315 18 H -0.000001 -0.000082 -0.004323 0.010433 0.000315 0.441749 Mulliken charges: 1 1 C -0.125235 2 C 0.100160 3 C -0.017885 4 C 0.100161 5 C -0.125230 6 C 0.053466 7 N 0.362964 8 O -0.261982 9 O -0.261982 10 H 0.198195 11 N 0.333750 12 O -0.235317 13 O -0.249319 14 Br 0.080940 15 N 0.333758 16 O -0.249325 17 O -0.235317 18 H 0.198197 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.072963 2 C 0.100160 3 C -0.017885 4 C 0.100161 5 C 0.072965 6 C 0.053466 7 N 0.362964 8 O -0.261982 9 O -0.261982 11 N 0.333750 12 O -0.235317 13 O -0.249319 14 Br 0.080940 15 N 0.333758 16 O -0.249325 17 O -0.235317 Electronic spatial extent (au): = 4365.7271 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4482 Y= 0.0000 Z= 0.0127 Tot= 0.4484 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.2729 YY= -118.2294 ZZ= -101.3107 XY= -0.0006 XZ= -3.6330 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3352 YY= -7.2917 ZZ= 9.6270 XY= -0.0006 XZ= -3.6330 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 165.3169 YYY= -0.0004 ZZZ= -3.5018 XYY= 1.3099 XXY= -0.0004 XXZ= -9.0462 XZZ= 15.0561 YZZ= -0.0014 YYZ= 8.4586 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3145.8574 YYYY= -2227.1424 ZZZZ= -174.9044 XXXY= -0.0025 XXXZ= -13.1599 YYYX= -0.0065 YYYZ= 0.0022 ZZZX= -7.7252 ZZZY= -0.0002 XXYY= -844.5974 XXZZ= -482.6505 YYZZ= -375.0863 XXYZ= -0.0005 YYXZ= -25.7000 ZZXY= -0.0011 N-N= 1.488782521948D+03 E-N=-1.110738768832D+04 KE= 3.412085273833D+03 B after Tr= -0.000123 -0.001568 0.008617 Rot= 0.999999 0.001408 0.000003 0.000014 Ang= 0.16 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,1,B5,2,A4,3,D3,0 N,6,B6,1,A5,2,D4,0 O,7,B7,6,A6,1,D5,0 O,7,B8,6,A7,1,D6,0 H,5,B9,4,A8,3,D7,0 N,4,B10,3,A9,2,D8,0 O,11,B11,4,A10,3,D9,0 O,11,B12,12,A11,4,D10,0 Br,3,B13,2,A12,1,D11,0 N,2,B14,1,A13,6,D12,0 O,15,B15,2,A14,1,D13,0 O,15,B16,2,A15,1,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.37972106 B2=1.39396861 B3=1.39397091 B4=1.37972457 B5=1.37786599 B6=1.47736599 B7=1.20724794 B8=1.20724781 B9=1.08007058 B10=1.48008984 B11=1.20446839 B12=1.2076085 B13=1.86736081 B14=1.48008543 B15=1.20760722 B16=1.20446786 B17=1.0800712 A1=122.87884559 A2=116.11569648 A3=122.87816966 A4=118.01997427 A5=118.96259209 A6=116.91761193 A7=116.91757889 A8=120.76268689 A9=121.63981608 A10=117.21853797 A11=126.64959799 A12=121.80029548 A13=115.48192721 A14=116.09063359 A15=117.21804677 A16=120.76288767 D1=0.84925608 D2=-0.84959281 D3=-1.05912015 D4=-179.58700441 D5=-179.60208291 D6=0.42054856 D7=-178.33755766 D8=179.14672121 D9=-46.72409747 D10=177.57007014 D11=-173.15934842 D12=178.93721883 D13=44.54902159 D14=-133.27486813 D15=178.33728193 1\1\GINC-COMPUTE-0-42\FOpt\RM062X\CC-pVTZ\C6H2Br1N3O6\ZDANOVSKAIA\25-M ay-2016\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\5. o,o,p-trini tro-bromobenzene (C6H2O6N3Br)\\0,1\C,0.002210664,0.0006965814,0.004079 8375\C,0.0056549941,0.0117412122,1.383752387\C,1.1782033998,0.01088556 19,2.1375945481\C,2.3712191421,0.0166339988,1.4165984993\C,2.412999370 4,0.0056759404,0.0375502005\C,1.2168523045,0.0108153638,-0.6463492383\ N,1.2373653782,0.008612964,-2.1235711705\O,2.3213002024,0.010245832,-2 .6551068979\O,0.168606551,0.0057757906,-2.6849923943\H,3.3572285412,-0 .0163165636,-0.4863773271\N,3.6873661305,0.0351923684,2.0934135526\O,3 .8337778061,0.8239748172,2.9918176712\O,4.5205801728,-0.7212056177,1.6 55309977\Br,1.1527121947,-0.1630953739,3.9966580802\N,-1.3288318146,0. 024814094,2.0237734344\O,-2.1464693355,-0.7348910572,1.5626528755\O,-1 .5033600098,0.8129007132,2.9177545376\H,-0.9270130901,-0.0251754121,-0 .5458543919\\Version=EM64L-G09RevD.01\State=1-A\HF=-3419.3529169\RMSD= 6.583e-09\RMSF=2.431e-05\Dipole=-0.0024796,0.0057437,0.1762894\Quadrup ole=-5.4206051,7.1344147,-1.7138097,0.0122204,-0.0462417,-2.7385298\PG =C01 [X(C6H2Br1N3O6)]\\@ THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 14 hours 40 minutes 18.7 seconds. File lengths (MBytes): RWF= 167 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 19:31:02 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-5066/567403/Gau-7859.chk" ------------------------------------------- 5. o,o,p-trinitro-bromobenzene (C6H2O6N3Br) ------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0022212915,-0.0034152665,0.003999524 C,0,0.0056656217,0.0076293643,1.3836720735 C,0,1.1782140273,0.006773714,2.1375142346 C,0,2.3712297697,0.0125221509,1.4165181857 C,0,2.413009998,0.0015640924,0.037469887 C,0,1.2168629321,0.0067035158,-0.6464295518 N,0,1.2373760058,0.004501116,-2.123651484 O,0,2.32131083,0.0061339841,-2.6551872114 O,0,0.1686171786,0.0016639427,-2.6850727079 H,0,3.3572391688,-0.0204284115,-0.4864576406 N,0,3.6873767581,0.0310805204,2.0933332391 O,0,3.8337884337,0.8198629693,2.9917373577 O,0,4.5205908004,-0.7253174657,1.6552296635 Br,0,1.1527228222,-0.1672072218,3.9965777667 N,0,-1.328821187,0.0207022461,2.0236931208 O,0,-2.146458708,-0.7390029051,1.562572562 O,0,-1.5033493822,0.8087888653,2.917674224 H,0,-0.9270024625,-0.02928726,-0.5459347054 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3797 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3779 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0801 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.394 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.4801 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.394 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.8674 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3797 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4801 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3779 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0801 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4774 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.2072 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.2072 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.2045 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.2076 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.2076 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.2045 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.02 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 120.7629 calculate D2E/DX2 analytically ! ! A3 A(6,1,18) 121.2143 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.8788 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 115.4819 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 121.6392 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 116.1157 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 121.8003 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 121.8026 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.8782 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6398 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 115.482 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.0204 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 120.7627 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 121.2141 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 122.0695 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 118.9626 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.9627 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 116.9176 calculate D2E/DX2 analytically ! ! A20 A(6,7,9) 116.9176 calculate D2E/DX2 analytically ! ! A21 A(8,7,9) 126.1648 calculate D2E/DX2 analytically ! ! A22 A(4,11,12) 117.2185 calculate D2E/DX2 analytically ! ! A23 A(4,11,13) 116.0909 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 126.6496 calculate D2E/DX2 analytically ! ! A25 A(2,15,16) 116.0906 calculate D2E/DX2 analytically ! ! A26 A(2,15,17) 117.218 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 126.6502 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.0591 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 178.9372 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 178.3373 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,15) -1.6664 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.2594 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -179.587 calculate D2E/DX2 analytically ! ! D7 D(18,1,6,5) -178.1342 calculate D2E/DX2 analytically ! ! D8 D(18,1,6,7) 1.0195 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.8493 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -173.1593 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,4) -179.1469 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,14) 6.8445 calculate D2E/DX2 analytically ! ! D13 D(1,2,15,16) 44.549 calculate D2E/DX2 analytically ! ! D14 D(1,2,15,17) -133.2749 calculate D2E/DX2 analytically ! ! D15 D(3,2,15,16) -135.4546 calculate D2E/DX2 analytically ! ! D16 D(3,2,15,17) 46.7215 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -0.8496 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,11) 179.1467 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,5) 173.1589 calculate D2E/DX2 analytically ! ! D20 D(14,3,4,11) -6.8448 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.0598 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,10) -178.3376 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -178.9367 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,10) 1.6659 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,12) -46.7241 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,13) 135.4465 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,12) 133.2725 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,13) -44.5569 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -1.2597 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,7) 179.5867 calculate D2E/DX2 analytically ! ! D31 D(10,5,6,1) 178.1348 calculate D2E/DX2 analytically ! ! D32 D(10,5,6,7) -1.0188 calculate D2E/DX2 analytically ! ! D33 D(1,6,7,8) -179.6021 calculate D2E/DX2 analytically ! ! D34 D(1,6,7,9) 0.4205 calculate D2E/DX2 analytically ! ! D35 D(5,6,7,8) -0.4218 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,9) 179.6008 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 0.002221 -0.003415 0.004000 2 6 0 0.005666 0.007629 1.383672 3 6 0 1.178214 0.006774 2.137514 4 6 0 2.371230 0.012522 1.416518 5 6 0 2.413010 0.001564 0.037470 6 6 0 1.216863 0.006704 -0.646430 7 7 0 1.237376 0.004501 -2.123651 8 8 0 2.321311 0.006134 -2.655187 9 8 0 0.168617 0.001664 -2.685073 10 1 0 3.357239 -0.020428 -0.486458 11 7 0 3.687377 0.031081 2.093333 12 8 0 3.833788 0.819863 2.991737 13 8 0 4.520591 -0.725317 1.655230 14 35 0 1.152723 -0.167207 3.996578 15 7 0 -1.328821 0.020702 2.023693 16 8 0 -2.146459 -0.739003 1.562573 17 8 0 -1.503349 0.808789 2.917674 18 1 0 -0.927002 -0.029287 -0.545935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379721 0.000000 3 C 2.436175 1.393969 0.000000 4 C 2.758199 2.365797 1.393971 0.000000 5 C 2.411026 2.758189 2.436172 1.379725 0.000000 6 C 1.377866 2.363961 2.784212 2.363969 1.377865 7 N 2.460197 3.717316 4.261577 3.717323 2.460197 8 O 3.528391 4.655599 4.927135 4.072016 2.694222 9 O 2.694220 4.072011 4.927135 4.655606 3.528390 10 H 3.390720 3.838127 3.410882 2.143506 1.080071 11 N 4.236375 3.749555 2.509669 1.480090 2.418978 12 O 4.928009 4.230854 2.905665 2.296126 3.378745 13 O 4.864501 4.582085 3.455436 2.284982 2.754524 14 Br 4.158264 2.858948 1.867361 2.858980 4.158286 15 N 2.418970 1.480085 2.509656 3.749547 4.236360 16 O 2.754463 2.284974 3.455458 4.582099 4.864477 17 O 3.378745 2.296115 2.905626 4.230824 4.927987 18 H 1.080071 2.143505 3.410885 3.838138 3.390722 6 7 8 9 10 6 C 0.000000 7 N 1.477366 0.000000 8 O 2.292360 1.207248 0.000000 9 O 2.292359 1.207248 2.152906 0.000000 10 H 2.146518 2.678590 2.403589 3.873204 0.000000 11 N 3.689218 4.877107 4.941174 5.934282 2.601339 12 O 4.554754 5.794254 5.902330 6.806549 3.609852 13 O 4.092445 5.058861 4.894032 6.189217 2.537140 14 Br 4.646706 6.123223 6.755858 6.755844 4.997904 15 N 3.689208 4.877099 5.934273 4.941170 5.316174 16 O 4.092395 5.058793 6.189159 4.893941 5.916550 17 O 4.554748 5.794257 6.806546 5.902347 5.991747 18 H 2.146521 2.678594 3.873208 2.403591 4.284664 11 12 13 14 15 11 N 0.000000 12 O 1.204468 0.000000 13 O 1.207609 2.155350 0.000000 14 Br 3.175867 3.028552 4.139557 0.000000 15 N 5.016692 5.313032 5.908293 3.175790 0.000000 16 O 5.908331 6.343180 6.667707 4.139557 1.207607 17 O 5.313004 5.337663 6.343115 3.028419 1.204468 18 H 5.316190 5.991770 5.916575 4.997869 2.601335 16 17 18 16 O 0.000000 17 O 2.155354 0.000000 18 H 2.537040 3.609866 0.000000 Stoichiometry C6H2BrN3O6 Framework group C1[X(C6H2BrN3O6)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.451764 -1.205512 0.032948 2 6 0 -0.072238 -1.182887 0.038126 3 6 0 0.665229 0.000012 0.031716 4 6 0 -0.072243 1.182910 0.038133 5 6 0 -1.451773 1.205514 0.032948 6 6 0 -2.118958 -0.000001 0.043392 7 7 0 -3.596319 -0.000008 0.047423 8 8 0 -4.142853 1.076443 0.049138 9 8 0 -4.142843 -1.076463 0.049114 10 1 0 -1.988858 2.142329 0.011286 11 7 0 0.586291 2.508364 0.051176 12 8 0 1.485894 2.668866 0.835840 13 8 0 0.133466 3.333850 -0.705025 14 35 0 2.523717 -0.000021 -0.150108 15 7 0 0.586313 -2.508328 0.051158 16 8 0 0.133397 -3.333857 -0.704940 17 8 0 1.485950 -2.668798 0.835789 18 1 0 -1.988838 -2.142334 0.011276 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5525178 0.3439387 0.2193968 Standard basis: CC-pVTZ (5D, 7F) There are 604 symmetry adapted cartesian basis functions of A symmetry. There are 521 symmetry adapted basis functions of A symmetry. 521 basis functions, 1011 primitive gaussians, 604 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1488.7825219482 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 521 RedAO= T EigKep= 3.04D-05 NBF= 521 NBsUse= 521 1.00D-06 EigRej= -1.00D+00 NBFU= 521 Initial guess from the checkpoint file: "/scratch/webmo-5066/567403/Gau-7859.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) = -3419.35291689 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 521 NBasis= 521 NAE= 71 NBE= 71 NFC= 0 NFV= 0 NROrb= 521 NOA= 71 NOB= 71 NVA= 450 NVB= 450 **** Warning!!: The largest alpha MO coefficient is 0.32475597D+02 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 4 passes. Estimated number of processors is: 2 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 2 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 2 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 2 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 2 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=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.61D-14 1.75D-09 XBig12= 1.30D+02 6.56D+00. AX will form 16 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.61D-14 1.75D-09 XBig12= 3.04D+01 1.20D+00. 54 vectors produced by pass 2 Test12= 5.61D-14 1.75D-09 XBig12= 7.15D-01 1.50D-01. 54 vectors produced by pass 3 Test12= 5.61D-14 1.75D-09 XBig12= 2.31D-02 1.96D-02. 54 vectors produced by pass 4 Test12= 5.61D-14 1.75D-09 XBig12= 4.13D-04 1.99D-03. 54 vectors produced by pass 5 Test12= 5.61D-14 1.75D-09 XBig12= 3.76D-06 2.01D-04. 54 vectors produced by pass 6 Test12= 5.61D-14 1.75D-09 XBig12= 2.41D-08 1.73D-05. 37 vectors produced by pass 7 Test12= 5.61D-14 1.75D-09 XBig12= 1.35D-10 1.18D-06. 13 vectors produced by pass 8 Test12= 5.61D-14 1.75D-09 XBig12= 7.46D-13 1.07D-07. 3 vectors produced by pass 9 Test12= 5.61D-14 1.75D-09 XBig12= 4.55D-15 7.21D-09. 2 vectors produced by pass 10 Test12= 5.61D-14 1.75D-09 XBig12= 9.40D-16 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 436 with 57 vectors. Isotropic polarizability for W= 0.000000 128.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -485.43139 -63.41900 -57.23974 -57.23710 -57.23680 Alpha occ. eigenvalues -- -19.70390 -19.70389 -19.70230 -19.70230 -19.70121 Alpha occ. eigenvalues -- -19.70118 -15.04348 -15.04348 -15.04276 -10.69334 Alpha occ. eigenvalues -- -10.67554 -10.67552 -10.66666 -10.63852 -10.63850 Alpha occ. eigenvalues -- -9.08336 -6.90734 -6.89728 -6.89630 -2.94127 Alpha occ. eigenvalues -- -2.93778 -2.93683 -2.92757 -2.92756 -1.41876 Alpha occ. eigenvalues -- -1.41859 -1.41671 -1.23277 -1.23267 -1.23074 Alpha occ. eigenvalues -- -1.08738 -1.00124 -0.99037 -0.93344 -0.86858 Alpha occ. eigenvalues -- -0.85576 -0.83395 -0.73411 -0.72894 -0.70551 Alpha occ. eigenvalues -- -0.69178 -0.67818 -0.67323 -0.66589 -0.65526 Alpha occ. eigenvalues -- -0.65185 -0.63999 -0.63979 -0.61758 -0.60439 Alpha occ. eigenvalues -- -0.54619 -0.53669 -0.51579 -0.45452 -0.44810 Alpha occ. eigenvalues -- -0.44088 -0.43622 -0.43008 -0.42418 -0.42220 Alpha occ. eigenvalues -- -0.42187 -0.42117 -0.41904 -0.39086 -0.38273 Alpha occ. eigenvalues -- -0.36674 Alpha virt. eigenvalues -- -0.10504 -0.08998 -0.06332 -0.01818 -0.01728 Alpha virt. eigenvalues -- 0.00131 0.06815 0.09386 0.10420 0.12309 Alpha virt. eigenvalues -- 0.15096 0.15860 0.18686 0.19860 0.20011 Alpha virt. eigenvalues -- 0.20397 0.21197 0.24320 0.26509 0.27098 Alpha virt. eigenvalues -- 0.27662 0.28339 0.28514 0.28709 0.29423 Alpha virt. eigenvalues -- 0.30983 0.31655 0.32018 0.32542 0.33033 Alpha virt. eigenvalues -- 0.34657 0.35293 0.36638 0.37772 0.38121 Alpha virt. eigenvalues -- 0.38779 0.39407 0.40869 0.41537 0.42006 Alpha virt. eigenvalues -- 0.43735 0.44816 0.45796 0.48665 0.49188 Alpha virt. eigenvalues -- 0.50116 0.50915 0.51337 0.51951 0.53992 Alpha virt. eigenvalues -- 0.54596 0.54925 0.55591 0.56896 0.57445 Alpha virt. eigenvalues -- 0.57749 0.59921 0.61033 0.61347 0.61903 Alpha virt. eigenvalues -- 0.62381 0.63096 0.64617 0.66321 0.66595 Alpha virt. eigenvalues -- 0.66641 0.68192 0.69115 0.69371 0.69813 Alpha virt. eigenvalues -- 0.71036 0.73810 0.73946 0.74564 0.75637 Alpha virt. eigenvalues -- 0.76177 0.76214 0.77488 0.78676 0.79908 Alpha virt. eigenvalues -- 0.80200 0.80432 0.81679 0.82546 0.82887 Alpha virt. eigenvalues -- 0.83845 0.84076 0.84959 0.87994 0.88588 Alpha virt. eigenvalues -- 0.90632 0.91474 0.94621 0.95358 0.96174 Alpha virt. eigenvalues -- 0.97311 0.97825 1.00899 1.03120 1.03145 Alpha virt. eigenvalues -- 1.04729 1.07038 1.10110 1.10214 1.12354 Alpha virt. eigenvalues -- 1.13737 1.14920 1.18136 1.19075 1.22252 Alpha virt. eigenvalues -- 1.22737 1.25218 1.27469 1.27892 1.30167 Alpha virt. eigenvalues -- 1.30378 1.34784 1.35931 1.38132 1.38815 Alpha virt. eigenvalues -- 1.40699 1.40839 1.41544 1.43877 1.46327 Alpha virt. eigenvalues -- 1.46547 1.47899 1.48298 1.48801 1.50453 Alpha virt. eigenvalues -- 1.51363 1.52063 1.52887 1.53605 1.56044 Alpha virt. eigenvalues -- 1.56199 1.58210 1.58220 1.60289 1.60335 Alpha virt. eigenvalues -- 1.62290 1.62805 1.63013 1.64162 1.66246 Alpha virt. eigenvalues -- 1.67618 1.68998 1.70378 1.70527 1.71830 Alpha virt. eigenvalues -- 1.72508 1.74446 1.74661 1.76231 1.77555 Alpha virt. eigenvalues -- 1.79924 1.82700 1.82806 1.85206 1.87361 Alpha virt. eigenvalues -- 1.89148 1.89448 1.90601 1.90962 1.95067 Alpha virt. eigenvalues -- 1.96513 1.97400 1.97864 1.98625 2.04120 Alpha virt. eigenvalues -- 2.04728 2.06040 2.07669 2.11045 2.13678 Alpha virt. eigenvalues -- 2.14317 2.15931 2.16759 2.19254 2.20799 Alpha virt. eigenvalues -- 2.20818 2.22895 2.22987 2.24506 2.25110 Alpha virt. eigenvalues -- 2.26489 2.27104 2.28160 2.28514 2.31450 Alpha virt. eigenvalues -- 2.31470 2.34205 2.35224 2.36056 2.41226 Alpha virt. eigenvalues -- 2.41470 2.43255 2.44871 2.45539 2.47326 Alpha virt. eigenvalues -- 2.48455 2.49588 2.51239 2.51901 2.54778 Alpha virt. eigenvalues -- 2.59725 2.61204 2.62382 2.63788 2.67654 Alpha virt. eigenvalues -- 2.69743 2.72948 2.74688 2.76953 2.78121 Alpha virt. eigenvalues -- 2.78786 2.79338 2.81107 2.83381 2.85203 Alpha virt. eigenvalues -- 2.85849 2.88140 2.90180 2.92137 2.93160 Alpha virt. eigenvalues -- 2.93723 2.96717 2.97341 2.98599 2.99767 Alpha virt. eigenvalues -- 2.99946 3.02198 3.02922 3.05981 3.07088 Alpha virt. eigenvalues -- 3.08925 3.09622 3.09829 3.11630 3.13053 Alpha virt. eigenvalues -- 3.13461 3.14802 3.16712 3.17716 3.21311 Alpha virt. eigenvalues -- 3.25098 3.27004 3.29150 3.30046 3.31272 Alpha virt. eigenvalues -- 3.33513 3.34516 3.35690 3.37606 3.38212 Alpha virt. eigenvalues -- 3.40736 3.41993 3.42743 3.45881 3.47461 Alpha virt. eigenvalues -- 3.47961 3.54129 3.57040 3.59597 3.60522 Alpha virt. eigenvalues -- 3.62895 3.67154 3.68883 3.69823 3.69973 Alpha virt. eigenvalues -- 3.71911 3.72744 3.73180 3.75280 3.77519 Alpha virt. eigenvalues -- 3.78306 3.80586 3.81957 3.84256 3.85107 Alpha virt. eigenvalues -- 3.86746 3.90080 3.90717 3.91904 3.93598 Alpha virt. eigenvalues -- 3.94248 3.96026 3.97404 3.98539 3.99094 Alpha virt. eigenvalues -- 4.01452 4.04745 4.04963 4.07473 4.09440 Alpha virt. eigenvalues -- 4.09785 4.10948 4.11697 4.13157 4.13681 Alpha virt. eigenvalues -- 4.14366 4.15125 4.16524 4.18688 4.19204 Alpha virt. eigenvalues -- 4.20315 4.21509 4.23793 4.24209 4.24551 Alpha virt. eigenvalues -- 4.28065 4.31578 4.33042 4.36290 4.37755 Alpha virt. eigenvalues -- 4.41800 4.42918 4.44196 4.46949 4.48255 Alpha virt. eigenvalues -- 4.48434 4.52123 4.52714 4.53215 4.55791 Alpha virt. eigenvalues -- 4.58161 4.59858 4.61478 4.62930 4.65445 Alpha virt. eigenvalues -- 4.66892 4.69376 4.71987 4.72245 4.72849 Alpha virt. eigenvalues -- 4.73881 4.74697 4.75032 4.76692 4.80825 Alpha virt. eigenvalues -- 4.83209 4.87875 4.89536 4.91483 4.96022 Alpha virt. eigenvalues -- 4.97221 4.97570 5.01088 5.05669 5.05830 Alpha virt. eigenvalues -- 5.10681 5.11584 5.12492 5.12702 5.13111 Alpha virt. eigenvalues -- 5.13662 5.13864 5.14703 5.15224 5.16360 Alpha virt. eigenvalues -- 5.18082 5.18387 5.22418 5.23125 5.26019 Alpha virt. eigenvalues -- 5.28080 5.28387 5.31448 5.32362 5.34333 Alpha virt. eigenvalues -- 5.35672 5.36960 5.43337 5.48614 5.56086 Alpha virt. eigenvalues -- 5.58645 5.59480 5.60838 5.61160 5.61724 Alpha virt. eigenvalues -- 5.64936 5.71800 5.74986 5.80097 5.91053 Alpha virt. eigenvalues -- 5.92594 6.01680 6.02402 6.10907 6.21433 Alpha virt. eigenvalues -- 6.23881 6.24477 6.26538 6.28568 6.29129 Alpha virt. eigenvalues -- 6.30619 6.30749 6.32497 6.33460 6.34172 Alpha virt. eigenvalues -- 6.34412 6.34572 6.38195 6.38336 6.40998 Alpha virt. eigenvalues -- 6.46549 6.49703 6.50820 6.51455 6.57075 Alpha virt. eigenvalues -- 6.59262 6.61182 6.63499 6.64096 6.79406 Alpha virt. eigenvalues -- 6.79795 6.82576 6.83062 6.83425 6.85647 Alpha virt. eigenvalues -- 6.85960 6.87655 6.88101 6.99851 7.01929 Alpha virt. eigenvalues -- 7.04320 7.06371 7.06892 7.14455 7.16765 Alpha virt. eigenvalues -- 7.18280 7.18638 7.45095 7.45705 7.56319 Alpha virt. eigenvalues -- 7.61457 9.36164 9.43993 9.50509 11.88867 Alpha virt. eigenvalues -- 11.96022 12.40367 12.68430 12.90898 12.92918 Alpha virt. eigenvalues -- 13.89232 13.93828 13.97962 14.04477 15.30716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.130784 0.354550 -0.071320 -0.032347 -0.069984 0.413651 2 C 0.354550 5.594011 0.330227 -0.147190 -0.032345 -0.141910 3 C -0.071320 0.330227 5.189273 0.330245 -0.071322 -0.048037 4 C -0.032347 -0.147190 0.330245 5.593967 0.354554 -0.141907 5 C -0.069984 -0.032345 -0.071322 0.354554 5.130775 0.413652 6 C 0.413651 -0.141910 -0.048037 -0.141907 0.413652 5.449522 7 N -0.051090 0.004670 -0.000120 0.004670 -0.051091 0.303090 8 O 0.005444 0.000131 0.000074 0.005423 0.039671 -0.136593 9 O 0.039670 0.005423 0.000074 0.000131 0.005444 -0.136593 10 H 0.006499 -0.001838 0.006890 -0.044926 0.402764 -0.023476 11 N 0.000086 0.004656 -0.036915 0.203218 -0.026056 0.007934 12 O 0.000192 0.002643 0.004406 -0.053077 -0.000199 -0.000812 13 O 0.000265 0.000094 0.007853 -0.091374 0.017143 0.002650 14 Br 0.005180 -0.087111 0.394324 -0.087102 0.005180 -0.000934 15 N -0.026056 0.203212 -0.036913 0.004656 0.000086 0.007934 16 O 0.017145 -0.091384 0.007852 0.000094 0.000265 0.002650 17 O -0.000200 -0.053076 0.004406 0.002643 0.000192 -0.000812 18 H 0.402763 -0.044925 0.006890 -0.001838 0.006499 -0.023475 7 8 9 10 11 12 1 C -0.051090 0.005444 0.039670 0.006499 0.000086 0.000192 2 C 0.004670 0.000131 0.005423 -0.001838 0.004656 0.002643 3 C -0.000120 0.000074 0.000074 0.006890 -0.036915 0.004406 4 C 0.004670 0.005423 0.000131 -0.044926 0.203218 -0.053077 5 C -0.051091 0.039671 0.005444 0.402764 -0.026056 -0.000199 6 C 0.303090 -0.136593 -0.136593 -0.023476 0.007934 -0.000812 7 N 5.458280 0.492994 0.492994 -0.008627 -0.000049 0.000001 8 O 0.492994 7.948449 -0.110110 0.015904 -0.000002 0.000000 9 O 0.492994 -0.110110 7.948447 0.000597 0.000001 0.000000 10 H -0.008627 0.015904 0.000597 0.441753 -0.004322 0.000315 11 N -0.000049 -0.000002 0.000001 -0.004322 5.615067 0.444349 12 O 0.000001 0.000000 0.000000 0.000315 0.444349 7.962557 13 O -0.000012 0.000002 0.000000 0.010431 0.457270 -0.110346 14 Br 0.000010 0.000000 0.000000 -0.000082 0.001054 -0.014715 15 N -0.000049 0.000001 -0.000002 0.000008 -0.000051 0.000003 16 O -0.000012 0.000000 0.000002 -0.000001 0.000001 0.000000 17 O 0.000001 0.000000 0.000000 -0.000001 0.000003 -0.000002 18 H -0.008627 0.000597 0.015904 -0.000084 0.000008 -0.000001 13 14 15 16 17 18 1 C 0.000265 0.005180 -0.026056 0.017145 -0.000200 0.402763 2 C 0.000094 -0.087111 0.203212 -0.091384 -0.053076 -0.044925 3 C 0.007853 0.394324 -0.036913 0.007852 0.004406 0.006890 4 C -0.091374 -0.087102 0.004656 0.000094 0.002643 -0.001838 5 C 0.017143 0.005180 0.000086 0.000265 0.000192 0.006499 6 C 0.002650 -0.000934 0.007934 0.002650 -0.000812 -0.023475 7 N -0.000012 0.000010 -0.000049 -0.000012 0.000001 -0.008627 8 O 0.000002 0.000000 0.000001 0.000000 0.000000 0.000597 9 O 0.000000 0.000000 -0.000002 0.000002 0.000000 0.015904 10 H 0.010431 -0.000082 0.000008 -0.000001 -0.000001 -0.000084 11 N 0.457270 0.001054 -0.000051 0.000001 0.000003 0.000008 12 O -0.110346 -0.014715 0.000003 0.000000 -0.000002 -0.000001 13 O 7.955080 0.000264 0.000001 0.000000 0.000000 -0.000001 14 Br 0.000264 34.716479 0.001053 0.000264 -0.014723 -0.000082 15 N 0.000001 0.001053 5.615062 0.457278 0.444342 -0.004323 16 O 0.000000 0.000264 0.457278 7.955078 -0.110343 0.010433 17 O 0.000000 -0.014723 0.444342 -0.110343 7.962573 0.000315 18 H -0.000001 -0.000082 -0.004323 0.010433 0.000315 0.441749 Mulliken charges: 1 1 C -0.125233 2 C 0.100160 3 C -0.017886 4 C 0.100160 5 C -0.125230 6 C 0.053466 7 N 0.362964 8 O -0.261983 9 O -0.261982 10 H 0.198195 11 N 0.333749 12 O -0.235315 13 O -0.249320 14 Br 0.080941 15 N 0.333759 16 O -0.249323 17 O -0.235319 18 H 0.198197 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.072964 2 C 0.100160 3 C -0.017886 4 C 0.100160 5 C 0.072966 6 C 0.053466 7 N 0.362964 8 O -0.261983 9 O -0.261982 11 N 0.333749 12 O -0.235315 13 O -0.249320 14 Br 0.080941 15 N 0.333759 16 O -0.249323 17 O -0.235319 APT charges: 1 1 C 0.006907 2 C -0.101579 3 C 0.366452 4 C -0.101568 5 C 0.006900 6 C -0.086875 7 N 1.284768 8 O -0.685096 9 O -0.685093 10 H 0.157189 11 N 1.139464 12 O -0.625515 13 O -0.644901 14 Br -0.057293 15 N 1.139467 16 O -0.644895 17 O -0.625521 18 H 0.157189 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.164095 2 C -0.101579 3 C 0.366452 4 C -0.101568 5 C 0.164089 6 C -0.086875 7 N 1.284768 8 O -0.685096 9 O -0.685093 11 N 1.139464 12 O -0.625515 13 O -0.644901 14 Br -0.057293 15 N 1.139467 16 O -0.644895 17 O -0.625521 Electronic spatial extent (au): = 4365.7270 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4482 Y= -0.0001 Z= 0.0127 Tot= 0.4484 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.2729 YY= -118.2294 ZZ= -101.3107 XY= -0.0005 XZ= -3.6330 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3352 YY= -7.2917 ZZ= 9.6270 XY= -0.0005 XZ= -3.6330 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 165.3170 YYY= -0.0005 ZZZ= -3.5018 XYY= 1.3099 XXY= -0.0003 XXZ= -9.0462 XZZ= 15.0561 YZZ= -0.0014 YYZ= 8.4585 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3145.8574 YYYY= -2227.1419 ZZZZ= -174.9044 XXXY= -0.0021 XXXZ= -13.1599 YYYX= -0.0061 YYYZ= 0.0027 ZZZX= -7.7252 ZZZY= -0.0001 XXYY= -844.5975 XXZZ= -482.6505 YYZZ= -375.0863 XXYZ= -0.0004 YYXZ= -25.7000 ZZXY= -0.0010 N-N= 1.488782521948D+03 E-N=-1.110738768865D+04 KE= 3.412085270638D+03 Exact polarizability: 170.939 0.000 143.822 7.381 0.000 72.156 Approx polarizability: 220.867 0.001 197.384 22.073 0.000 117.120 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 --- -2.0324 -0.0118 -0.0039 0.0066 8.1368 13.0020 Low frequencies --- 49.2969 49.6334 58.9161 Diagonal vibrational polarizability: 18.3906486 17.8905129 30.4181313 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 -- 49.0006 49.6180 58.7976 Red. masses -- 16.7128 19.4619 15.8675 Frc consts -- 0.0236 0.0282 0.0323 IR Inten -- 0.1611 0.2776 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.00 -0.05 0.00 0.00 -0.03 2 6 0.00 0.04 0.01 -0.01 0.00 -0.09 0.00 0.00 0.01 3 6 0.00 0.04 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 4 6 0.00 0.04 -0.01 -0.01 0.00 -0.09 0.00 0.00 -0.01 5 6 -0.01 0.01 0.00 -0.01 0.00 -0.05 0.00 0.00 0.03 6 6 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 7 7 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 0.00 0.00 8 8 -0.01 0.00 0.06 -0.01 0.00 0.25 0.01 0.00 0.68 9 8 0.01 0.00 -0.07 -0.01 0.00 0.25 -0.01 0.00 -0.68 10 1 -0.01 0.01 0.01 -0.01 0.00 -0.06 0.00 0.00 0.06 11 7 -0.04 0.07 -0.04 -0.01 0.00 -0.24 0.00 -0.01 -0.06 12 8 0.27 -0.02 -0.38 -0.10 0.14 -0.17 -0.02 0.04 -0.05 13 8 -0.39 0.18 0.29 0.09 -0.15 -0.47 0.03 -0.05 -0.13 14 35 0.00 -0.11 0.00 0.02 0.00 0.25 0.00 0.01 0.00 15 7 0.04 0.07 0.04 -0.01 0.01 -0.24 0.00 -0.01 0.06 16 8 0.38 0.18 -0.28 0.10 0.16 -0.48 -0.03 -0.05 0.13 17 8 -0.27 -0.02 0.38 -0.11 -0.14 -0.16 0.02 0.04 0.05 18 1 0.01 0.01 -0.01 -0.01 0.00 -0.06 0.00 0.00 -0.06 4 5 6 A A A Frequencies -- 69.1499 107.1259 155.7607 Red. masses -- 17.3889 12.2280 14.3434 Frc consts -- 0.0490 0.0827 0.2050 IR Inten -- 0.5805 8.2607 2.5043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 0.00 0.00 0.33 -0.02 -0.15 -0.06 2 6 -0.03 0.00 0.01 0.00 0.00 0.29 0.00 -0.14 -0.03 3 6 -0.04 0.00 -0.02 -0.01 0.00 0.25 0.00 -0.13 0.00 4 6 -0.03 0.00 0.01 0.00 0.00 0.29 0.00 -0.14 0.03 5 6 -0.02 0.01 0.02 0.00 0.00 0.33 0.02 -0.15 0.06 6 6 -0.02 0.00 0.01 0.00 0.00 0.30 0.00 -0.12 0.00 7 7 -0.02 0.00 0.02 0.00 0.00 -0.08 0.00 0.21 0.00 8 8 -0.02 0.00 0.03 0.00 0.00 -0.25 0.28 0.36 -0.01 9 8 -0.02 0.00 0.03 0.00 0.00 -0.25 -0.28 0.36 0.01 10 1 -0.03 0.01 0.04 0.00 0.00 0.25 0.03 -0.15 0.09 11 7 0.05 -0.06 0.09 0.02 -0.01 0.00 -0.15 -0.08 0.02 12 8 -0.24 -0.05 0.42 0.09 0.14 -0.11 -0.19 0.07 0.03 13 8 0.42 -0.12 -0.20 0.00 -0.18 -0.17 -0.28 -0.17 0.00 14 35 -0.06 0.00 -0.15 -0.04 0.00 -0.05 0.00 0.02 0.00 15 7 0.05 0.06 0.09 0.02 0.01 0.00 0.15 -0.08 -0.02 16 8 0.42 0.12 -0.20 0.00 0.18 -0.17 0.28 -0.17 0.00 17 8 -0.24 0.05 0.42 0.09 -0.14 -0.11 0.19 0.07 -0.03 18 1 -0.03 -0.01 0.04 0.00 0.00 0.25 -0.03 -0.15 -0.09 7 8 9 A A A Frequencies -- 175.8261 176.3363 190.4184 Red. masses -- 17.3269 8.3545 12.2871 Frc consts -- 0.3156 0.1531 0.2625 IR Inten -- 3.2933 0.9311 0.0728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 -0.03 -0.01 -0.02 -0.30 0.00 -0.07 0.26 2 6 -0.09 -0.01 0.01 -0.01 -0.04 -0.21 0.01 -0.10 0.17 3 6 -0.13 0.00 0.03 0.00 -0.04 0.00 0.00 -0.09 0.00 4 6 -0.09 0.01 0.01 0.02 -0.04 0.21 -0.01 -0.10 -0.17 5 6 -0.09 0.02 -0.02 0.01 -0.02 0.30 0.00 -0.07 -0.26 6 6 -0.09 0.00 -0.03 0.00 -0.01 0.00 0.00 -0.07 0.00 7 7 -0.10 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 8 8 -0.11 0.00 0.02 -0.01 -0.02 -0.04 0.08 0.06 0.03 9 8 -0.11 0.00 0.02 0.01 -0.02 0.04 -0.08 0.06 -0.03 10 1 -0.09 0.02 -0.03 0.02 -0.01 0.50 0.02 -0.07 -0.43 11 7 0.17 -0.13 -0.03 0.08 -0.07 0.04 0.05 -0.14 -0.06 12 8 0.35 -0.38 -0.18 0.20 0.01 -0.12 0.10 -0.32 -0.07 13 8 0.30 0.00 0.03 0.03 -0.17 -0.05 0.06 0.02 0.11 14 35 -0.17 0.00 0.07 0.00 0.12 0.00 0.00 0.22 0.00 15 7 0.17 0.12 -0.03 -0.08 -0.07 -0.04 -0.05 -0.14 0.06 16 8 0.30 0.00 0.03 -0.03 -0.17 0.05 -0.07 0.02 -0.11 17 8 0.34 0.37 -0.18 -0.21 0.01 0.13 -0.10 -0.32 0.08 18 1 -0.09 -0.02 -0.04 -0.02 -0.01 -0.50 -0.02 -0.07 0.43 10 11 12 A A A Frequencies -- 246.3873 276.6811 330.5299 Red. masses -- 18.5190 10.5055 15.3779 Frc consts -- 0.6624 0.4738 0.9898 IR Inten -- 0.8062 1.6894 0.1516 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.05 -0.18 0.02 -0.03 0.22 -0.03 -0.02 0.01 2 6 0.06 -0.09 0.09 0.01 -0.04 -0.23 0.02 -0.10 0.00 3 6 -0.09 0.00 0.19 -0.05 0.00 -0.38 -0.02 0.00 -0.02 4 6 0.06 0.09 0.09 0.01 0.04 -0.23 0.02 0.10 0.00 5 6 0.10 0.05 -0.18 0.02 0.03 0.22 -0.03 0.02 0.01 6 6 0.20 0.00 -0.26 0.08 0.00 0.39 -0.11 0.00 0.00 7 7 0.28 0.00 -0.05 0.12 0.00 0.10 -0.28 0.00 0.00 8 8 0.30 0.01 0.09 0.13 0.00 -0.12 -0.33 -0.02 0.00 9 8 0.30 -0.01 0.09 0.13 0.00 -0.12 -0.33 0.02 0.00 10 1 0.02 0.00 -0.25 -0.02 0.00 0.36 -0.05 0.02 0.01 11 7 0.08 0.14 0.04 0.00 0.07 -0.10 0.12 0.26 0.01 12 8 0.08 0.28 0.02 -0.07 -0.04 0.01 0.12 0.33 0.00 13 8 0.02 0.07 0.00 0.05 0.20 0.02 0.19 0.30 0.01 14 35 -0.30 0.00 -0.01 -0.08 0.00 0.05 0.04 0.00 -0.01 15 7 0.08 -0.14 0.04 0.00 -0.07 -0.10 0.12 -0.26 0.01 16 8 0.02 -0.07 0.00 0.05 -0.20 0.02 0.19 -0.30 0.01 17 8 0.08 -0.28 0.02 -0.07 0.04 0.01 0.12 -0.33 0.00 18 1 0.02 0.00 -0.25 -0.02 0.00 0.36 -0.05 -0.02 0.01 13 14 15 A A A Frequencies -- 341.1795 369.0927 447.2960 Red. masses -- 8.3304 8.4687 10.8783 Frc consts -- 0.5713 0.6797 1.2823 IR Inten -- 0.3156 1.1324 3.2027 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.12 -0.19 0.05 0.18 -0.20 -0.09 -0.03 -0.04 2 6 0.11 0.09 0.01 0.07 0.01 0.08 -0.11 -0.05 0.13 3 6 0.00 0.13 0.00 0.00 0.04 0.00 -0.05 0.00 0.51 4 6 -0.11 0.09 -0.01 -0.07 0.01 -0.08 -0.11 0.05 0.13 5 6 -0.10 -0.12 0.19 -0.05 0.18 0.20 -0.09 0.03 -0.04 6 6 0.00 -0.21 0.00 0.00 0.19 0.00 -0.02 0.00 0.10 7 7 0.00 -0.12 0.00 0.00 0.13 0.00 0.09 0.00 0.02 8 8 0.25 0.00 -0.01 -0.18 0.05 -0.01 0.12 0.02 -0.01 9 8 -0.25 0.00 0.01 0.18 0.05 0.01 0.12 -0.02 -0.01 10 1 -0.23 -0.19 0.36 0.01 0.22 0.41 -0.13 0.00 -0.33 11 7 -0.06 0.09 -0.05 -0.12 -0.08 -0.10 -0.13 0.10 -0.10 12 8 -0.03 -0.12 -0.05 -0.16 -0.27 -0.02 -0.12 -0.15 -0.07 13 8 0.14 0.20 -0.05 -0.07 0.01 -0.03 0.09 0.28 -0.06 14 35 0.00 -0.02 0.00 0.00 0.00 0.00 0.07 0.00 -0.02 15 7 0.06 0.09 0.05 0.12 -0.08 0.10 -0.13 -0.10 -0.10 16 8 -0.14 0.20 0.05 0.07 0.01 0.03 0.09 -0.28 -0.06 17 8 0.03 -0.12 0.05 0.16 -0.27 0.02 -0.12 0.15 -0.07 18 1 0.23 -0.19 -0.36 -0.01 0.22 -0.41 -0.13 0.00 -0.33 16 17 18 A A A Frequencies -- 457.3165 516.6569 555.8855 Red. masses -- 7.1481 6.5094 8.3115 Frc consts -- 0.8808 1.0237 1.5132 IR Inten -- 1.7175 11.4824 2.7237 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.11 0.17 0.15 0.05 -0.15 -0.01 0.30 -0.03 2 6 0.17 0.13 -0.24 0.15 0.04 -0.10 -0.03 0.01 0.13 3 6 0.00 0.21 0.00 0.15 0.00 0.26 0.00 -0.03 0.00 4 6 -0.17 0.13 0.24 0.15 -0.04 -0.10 0.03 0.01 -0.13 5 6 -0.17 0.11 -0.17 0.15 -0.05 -0.15 0.01 0.30 0.03 6 6 0.00 0.04 0.00 0.05 0.00 0.32 0.00 0.23 0.00 7 7 0.00 -0.02 0.00 -0.07 0.00 0.15 0.00 -0.23 0.00 8 8 0.05 0.01 0.01 -0.11 -0.02 -0.06 0.29 -0.12 0.00 9 8 -0.05 0.01 -0.01 -0.11 0.02 -0.06 -0.29 -0.12 0.00 10 1 -0.22 0.08 -0.43 0.22 -0.01 -0.47 0.19 0.40 0.14 11 7 -0.11 -0.01 0.13 0.06 -0.04 -0.07 0.08 -0.06 -0.04 12 8 0.04 -0.09 -0.03 -0.04 -0.02 0.04 -0.01 0.02 0.04 13 8 -0.01 -0.13 -0.05 -0.05 -0.01 0.03 -0.07 -0.08 0.03 14 35 0.00 -0.02 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 15 7 0.11 -0.01 -0.13 0.06 0.04 -0.07 -0.08 -0.06 0.04 16 8 0.01 -0.13 0.05 -0.05 0.01 0.03 0.07 -0.08 -0.03 17 8 -0.04 -0.09 0.03 -0.04 0.02 0.04 0.01 0.02 -0.04 18 1 0.22 0.08 0.43 0.22 0.01 -0.47 -0.19 0.40 -0.14 19 20 21 A A A Frequencies -- 585.9382 680.7513 724.9727 Red. masses -- 6.9084 5.7309 6.8237 Frc consts -- 1.3974 1.5648 2.1131 IR Inten -- 12.1350 0.1113 7.6419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.06 -0.21 0.15 -0.04 -0.01 -0.10 -0.08 0.11 2 6 -0.15 -0.03 -0.04 0.10 0.09 0.30 -0.06 -0.02 -0.26 3 6 -0.17 0.00 -0.08 0.00 0.18 0.00 -0.12 0.00 0.35 4 6 -0.15 0.03 -0.04 -0.10 0.09 -0.30 -0.06 0.02 -0.26 5 6 -0.18 0.06 -0.21 -0.15 -0.04 0.01 -0.10 0.08 0.11 6 6 -0.07 0.00 0.31 0.00 -0.10 0.00 -0.03 0.00 -0.11 7 7 0.04 0.00 0.18 0.00 0.04 0.00 0.00 0.00 -0.02 8 8 0.09 0.03 -0.06 -0.05 0.04 0.00 0.02 0.01 0.00 9 8 0.09 -0.03 -0.06 0.05 0.04 0.00 0.02 -0.01 0.00 10 1 -0.24 0.01 -0.45 -0.36 -0.15 0.39 -0.18 0.04 0.47 11 7 0.02 -0.01 0.10 0.07 -0.03 0.06 0.17 -0.08 -0.12 12 8 0.09 0.10 0.01 0.09 0.07 0.05 0.00 0.07 0.06 13 8 0.02 -0.09 0.03 -0.02 -0.13 0.03 -0.04 -0.04 0.07 14 35 0.05 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.01 15 7 0.02 0.01 0.10 -0.07 -0.03 -0.06 0.17 0.08 -0.12 16 8 0.02 0.09 0.03 0.02 -0.13 -0.03 -0.04 0.04 0.07 17 8 0.09 -0.10 0.01 -0.09 0.07 -0.05 0.00 -0.07 0.06 18 1 -0.24 -0.01 -0.45 0.36 -0.15 -0.39 -0.18 -0.04 0.47 22 23 24 A A A Frequencies -- 750.7705 776.7302 780.9196 Red. masses -- 11.7021 7.6761 6.1085 Frc consts -- 3.8862 2.7285 2.1948 IR Inten -- 61.9737 23.4484 32.8649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 -0.13 0.00 0.00 -0.20 0.00 0.04 -0.09 -0.04 2 6 -0.25 0.31 0.01 -0.01 -0.15 0.12 0.02 -0.10 -0.04 3 6 0.00 0.27 0.00 -0.21 0.00 -0.10 -0.06 0.00 0.07 4 6 0.25 0.31 -0.01 -0.01 0.15 0.12 0.02 0.10 -0.04 5 6 0.27 -0.13 0.00 0.00 0.20 0.00 0.04 0.09 -0.04 6 6 0.00 -0.03 0.00 0.26 0.00 0.12 0.18 0.00 -0.18 7 7 0.00 -0.02 0.00 0.12 0.00 -0.22 0.09 0.00 0.37 8 8 0.02 -0.03 0.00 -0.11 -0.15 0.07 -0.08 -0.10 -0.11 9 8 -0.02 -0.03 0.00 -0.11 0.15 0.07 -0.08 0.10 -0.11 10 1 0.17 -0.19 0.02 -0.22 0.07 -0.42 -0.12 0.01 0.54 11 7 0.06 0.14 0.01 0.13 0.02 -0.11 -0.07 0.09 0.10 12 8 0.06 -0.21 0.13 -0.01 -0.07 0.08 0.04 -0.07 0.01 13 8 -0.19 -0.09 -0.14 -0.11 -0.01 -0.03 -0.04 -0.02 -0.08 14 35 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 15 7 -0.06 0.14 -0.01 0.13 -0.02 -0.11 -0.07 -0.09 0.10 16 8 0.19 -0.09 0.14 -0.11 0.01 -0.03 -0.04 0.02 -0.08 17 8 -0.06 -0.21 -0.13 -0.01 0.07 0.08 0.04 0.07 0.01 18 1 -0.17 -0.19 -0.02 -0.22 -0.07 -0.42 -0.12 -0.01 0.54 25 26 27 A A A Frequencies -- 816.5294 819.5964 868.5125 Red. masses -- 7.8938 13.3422 14.8997 Frc consts -- 3.1008 5.2805 6.6219 IR Inten -- 0.0509 0.4852 7.1056 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.02 0.03 -0.04 -0.01 -0.04 0.02 0.05 0.00 2 6 -0.04 -0.06 0.17 -0.01 0.05 0.34 0.08 -0.14 0.01 3 6 0.00 -0.12 0.00 -0.04 0.00 -0.22 -0.05 0.00 -0.01 4 6 0.04 -0.06 -0.17 -0.01 -0.05 0.34 0.08 0.14 0.01 5 6 0.12 0.02 -0.03 -0.04 0.01 -0.04 0.02 -0.05 0.00 6 6 0.00 0.07 0.00 -0.08 0.00 -0.25 -0.20 0.00 0.00 7 7 0.00 -0.01 0.00 -0.06 0.00 0.45 -0.32 0.00 0.01 8 8 0.02 -0.02 0.00 0.04 0.06 -0.13 0.12 0.32 0.00 9 8 -0.02 -0.02 0.00 0.04 -0.06 -0.13 0.12 -0.32 0.00 10 1 0.28 0.12 0.37 0.03 0.04 -0.06 0.06 -0.02 -0.02 11 7 -0.28 0.11 0.30 0.22 -0.15 -0.30 0.15 0.26 -0.01 12 8 0.06 -0.02 -0.10 -0.11 0.04 0.03 0.14 -0.18 0.21 13 8 0.08 -0.02 -0.08 -0.02 0.07 0.10 -0.23 0.00 -0.20 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 7 0.28 0.11 -0.30 0.22 0.15 -0.30 0.15 -0.26 -0.01 16 8 -0.08 -0.02 0.08 -0.02 -0.07 0.10 -0.23 0.00 -0.20 17 8 -0.06 -0.02 0.10 -0.11 -0.04 0.03 0.14 0.18 0.21 18 1 -0.28 0.12 -0.37 0.03 -0.04 -0.06 0.06 0.02 -0.02 28 29 30 A A A Frequencies -- 960.3336 963.5849 965.2535 Red. masses -- 7.8478 1.6736 1.5347 Frc consts -- 4.2642 0.9156 0.8425 IR Inten -- 40.2655 25.3078 0.9618 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.05 -0.08 0.01 -0.01 -0.12 0.02 0.01 0.12 2 6 0.09 -0.18 0.04 0.01 -0.01 0.05 0.01 -0.02 -0.06 3 6 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 6 -0.09 -0.18 -0.04 0.01 0.01 0.05 -0.01 -0.02 0.06 5 6 -0.14 0.05 0.08 0.01 0.01 -0.12 -0.02 0.01 -0.12 6 6 0.00 -0.02 0.00 0.02 0.00 0.11 0.00 0.00 0.00 7 7 0.00 0.01 0.00 -0.03 0.00 -0.07 0.00 0.00 0.00 8 8 -0.01 0.01 0.00 0.00 0.03 0.02 0.00 0.00 0.00 9 8 0.01 0.01 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 10 1 -0.12 0.06 -0.47 -0.05 0.00 0.69 -0.07 0.00 0.69 11 7 0.08 0.23 0.03 0.00 -0.02 -0.02 0.02 0.02 -0.02 12 8 0.14 -0.08 0.15 -0.02 0.00 -0.01 0.01 -0.01 0.02 13 8 -0.14 0.06 -0.17 0.01 0.01 0.01 -0.02 0.02 -0.02 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 7 -0.08 0.23 -0.03 0.00 0.02 -0.02 -0.02 0.02 0.02 16 8 0.14 0.06 0.17 0.01 -0.01 0.01 0.02 0.02 0.02 17 8 -0.14 -0.08 -0.15 -0.02 0.00 -0.01 -0.01 -0.01 -0.02 18 1 0.12 0.06 0.47 -0.05 0.00 0.68 0.07 0.00 -0.69 31 32 33 A A A Frequencies -- 975.3602 1077.9593 1145.0797 Red. masses -- 8.9214 6.0805 1.4476 Frc consts -- 5.0005 4.1629 1.1183 IR Inten -- 40.8154 50.8999 14.1873 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.28 0.05 -0.15 -0.28 -0.01 -0.04 0.03 0.01 2 6 0.06 -0.11 -0.03 -0.02 0.15 0.01 0.01 -0.01 0.00 3 6 -0.11 0.00 0.00 0.42 0.00 -0.02 0.14 0.00 -0.01 4 6 0.06 0.11 -0.03 -0.02 -0.15 0.01 0.01 0.01 0.00 5 6 0.10 0.28 0.05 -0.15 0.28 -0.01 -0.04 -0.03 0.01 6 6 0.29 0.00 -0.04 -0.03 0.00 0.01 0.11 0.00 -0.01 7 7 -0.27 0.00 0.02 0.02 0.00 -0.01 -0.02 0.00 0.00 8 8 0.00 0.26 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 9 8 0.00 -0.26 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 10 1 0.12 0.29 -0.30 0.17 0.49 0.05 -0.60 -0.35 -0.06 11 7 -0.11 -0.10 0.05 0.01 0.03 0.00 0.00 0.00 -0.01 12 8 -0.08 0.03 -0.11 0.04 -0.01 0.04 0.00 0.00 0.00 13 8 0.08 -0.04 0.07 -0.03 0.03 -0.04 0.00 0.00 0.00 14 35 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 15 7 -0.11 0.10 0.05 0.01 -0.03 0.00 0.00 0.00 -0.01 16 8 0.08 0.04 0.07 -0.03 -0.03 -0.04 0.00 0.00 0.00 17 8 -0.08 -0.03 -0.11 0.04 0.01 0.04 0.00 0.00 0.00 18 1 0.12 -0.29 -0.30 0.17 -0.49 0.05 -0.60 0.35 -0.06 34 35 36 A A A Frequencies -- 1217.7570 1245.1328 1341.9270 Red. masses -- 1.3679 11.4794 12.0431 Frc consts -- 1.1951 10.4858 12.7775 IR Inten -- 7.1582 4.8857 1.0840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.01 0.07 0.09 -0.01 0.28 -0.16 0.00 2 6 0.09 -0.03 0.00 -0.25 0.45 0.00 -0.33 -0.30 0.00 3 6 0.00 0.10 0.00 -0.21 0.00 0.01 0.00 0.48 0.00 4 6 -0.09 -0.03 0.00 -0.25 -0.45 0.00 0.33 -0.30 0.00 5 6 0.01 -0.04 -0.01 0.07 -0.09 -0.01 -0.28 -0.16 0.00 6 6 0.00 -0.04 0.00 0.49 0.00 0.00 0.00 0.39 0.00 7 7 0.00 0.01 0.00 -0.05 0.00 0.00 0.00 0.01 0.00 8 8 -0.01 0.00 0.00 -0.05 0.09 0.00 0.03 -0.02 0.00 9 8 0.01 0.00 0.00 -0.05 -0.09 0.00 -0.03 -0.02 0.00 10 1 0.62 0.31 0.05 0.18 -0.06 0.04 0.00 0.00 0.01 11 7 0.02 0.00 -0.01 0.02 0.04 0.00 -0.02 0.01 0.03 12 8 0.01 0.01 0.02 0.08 0.01 0.07 0.01 -0.01 0.00 13 8 -0.01 0.00 -0.01 -0.04 0.08 -0.07 0.00 0.04 -0.03 14 35 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 7 -0.02 0.00 0.01 0.03 -0.04 0.00 0.02 0.01 -0.03 16 8 0.01 0.00 0.01 -0.04 -0.08 -0.07 0.00 0.04 0.03 17 8 -0.01 0.01 -0.02 0.08 -0.01 0.07 -0.01 -0.01 0.00 18 1 -0.62 0.31 -0.05 0.18 0.06 0.04 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1452.5305 1464.2884 1470.8669 Red. masses -- 5.2581 13.5330 11.4995 Frc consts -- 6.5363 17.0962 14.6580 IR Inten -- 61.0973 353.1403 255.0497 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.03 0.00 -0.01 0.05 0.00 -0.13 -0.03 0.00 2 6 -0.21 0.11 0.00 -0.09 -0.04 0.00 0.17 -0.15 0.00 3 6 0.00 -0.17 0.00 0.09 0.00 0.00 0.00 0.13 0.00 4 6 0.21 0.11 0.00 -0.09 0.04 0.00 -0.17 -0.15 0.00 5 6 -0.22 0.03 0.00 -0.01 -0.05 0.00 0.13 -0.03 0.00 6 6 0.00 -0.22 0.00 -0.04 0.00 0.00 0.00 0.16 0.00 7 7 0.00 -0.01 0.00 0.61 0.00 0.00 0.00 0.00 0.00 8 8 -0.02 0.02 0.00 -0.24 0.34 0.00 0.01 -0.01 0.00 9 8 0.02 0.02 0.00 -0.24 -0.34 0.00 -0.01 -0.01 0.00 10 1 0.39 0.41 0.01 0.21 0.07 0.02 -0.21 -0.24 0.02 11 7 0.04 0.11 0.02 0.08 0.18 -0.02 0.16 0.38 -0.02 12 8 -0.09 -0.03 -0.07 -0.09 -0.03 -0.07 -0.18 -0.07 -0.14 13 8 0.03 -0.07 0.05 0.04 -0.11 0.09 0.07 -0.21 0.16 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 7 -0.04 0.11 -0.02 0.08 -0.18 -0.02 -0.16 0.38 0.02 16 8 -0.03 -0.07 -0.05 0.04 0.11 0.09 -0.07 -0.21 -0.16 17 8 0.09 -0.03 0.07 -0.09 0.03 -0.07 0.18 -0.07 0.14 18 1 -0.39 0.41 -0.01 0.21 -0.07 0.02 0.21 -0.24 -0.02 40 41 42 A A A Frequencies -- 1475.4873 1492.3746 1663.9126 Red. masses -- 11.2812 4.6885 10.3444 Frc consts -- 14.4703 6.1523 16.8740 IR Inten -- 4.0704 4.1668 53.3465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.00 -0.07 0.14 0.00 0.13 -0.28 0.00 2 6 -0.07 -0.21 -0.01 -0.18 -0.17 -0.01 0.10 0.23 0.00 3 6 0.11 0.00 0.00 0.21 0.00 0.00 0.00 -0.35 0.00 4 6 -0.07 0.21 -0.01 -0.18 0.17 -0.01 -0.10 0.23 0.00 5 6 -0.02 -0.08 0.00 -0.07 -0.14 0.00 -0.13 -0.28 0.00 6 6 0.05 0.00 0.00 0.23 0.00 0.00 0.00 0.52 0.00 7 7 0.19 0.00 0.00 -0.14 0.00 0.00 0.00 0.25 0.00 8 8 -0.08 0.11 0.00 0.04 -0.05 0.00 0.07 -0.12 0.00 9 8 -0.08 -0.11 0.00 0.04 0.05 0.00 -0.07 -0.12 0.00 10 1 0.33 0.10 -0.01 0.55 0.19 0.02 0.29 -0.08 0.01 11 7 -0.15 -0.37 -0.01 0.04 0.06 -0.03 -0.02 0.02 -0.05 12 8 0.19 0.08 0.15 -0.03 -0.01 -0.01 0.02 0.01 0.02 13 8 -0.07 0.19 -0.14 0.02 -0.06 0.05 0.01 -0.03 0.03 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 7 -0.15 0.37 -0.01 0.04 -0.06 -0.03 0.02 0.02 0.05 16 8 -0.07 -0.19 -0.14 0.02 0.06 0.05 -0.01 -0.03 -0.03 17 8 0.19 -0.08 0.15 -0.03 0.01 -0.01 -0.02 0.01 -0.02 18 1 0.33 -0.10 -0.01 0.55 -0.19 0.02 -0.29 -0.08 -0.01 43 44 45 A A A Frequencies -- 1672.2703 1715.7579 1728.9722 Red. masses -- 8.0280 14.5153 13.4485 Frc consts -- 13.2273 25.1760 23.6865 IR Inten -- 47.2861 8.7937 565.4896 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.13 0.00 0.01 0.01 0.00 0.14 -0.03 0.00 2 6 -0.31 -0.04 0.00 -0.05 -0.02 -0.01 -0.17 -0.05 -0.01 3 6 0.13 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 4 6 -0.31 0.04 0.00 0.05 -0.02 0.01 -0.17 0.05 -0.01 5 6 0.36 0.13 0.00 -0.01 0.01 0.00 0.14 0.03 0.00 6 6 -0.22 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 0.00 7 7 -0.02 0.00 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 8 8 0.01 -0.02 0.00 -0.05 0.10 0.00 0.00 0.00 0.00 9 8 0.01 0.02 0.00 0.05 0.10 0.00 0.00 0.00 0.00 10 1 -0.34 -0.28 0.00 0.04 0.04 0.01 -0.11 -0.13 -0.01 11 7 -0.08 0.03 -0.11 -0.37 0.16 -0.39 0.36 -0.15 0.37 12 8 0.06 0.02 0.05 0.21 0.03 0.18 -0.20 -0.03 -0.17 13 8 0.02 -0.05 0.04 0.10 -0.17 0.16 -0.10 0.15 -0.14 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 7 -0.08 -0.03 -0.11 0.37 0.16 0.39 0.36 0.15 0.37 16 8 0.02 0.05 0.04 -0.10 -0.17 -0.16 -0.10 -0.15 -0.14 17 8 0.06 -0.02 0.05 -0.21 0.03 -0.18 -0.20 0.03 -0.17 18 1 -0.34 0.28 0.00 -0.04 0.04 -0.01 -0.11 0.13 -0.01 46 47 48 A A A Frequencies -- 1741.0931 3233.5587 3233.6034 Red. masses -- 13.3103 1.0939 1.0929 Frc consts -- 23.7730 6.7392 6.7330 IR Inten -- 305.5453 22.6009 39.9855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.14 0.00 0.03 0.06 0.00 -0.03 -0.05 0.00 2 6 -0.06 -0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.06 -0.09 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.14 0.00 0.03 -0.05 0.00 0.03 -0.06 0.00 6 6 0.00 -0.31 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 7 0.00 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.13 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.13 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.15 0.08 0.00 -0.34 0.60 -0.01 -0.36 0.63 -0.01 11 7 -0.10 0.04 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.05 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.02 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 7 0.10 0.04 0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.05 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.15 0.08 0.00 -0.36 -0.63 -0.01 0.34 0.60 0.01 ------------------- - 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 7 and mass 14.00307 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 35 and mass 78.91834 Atom 15 has atomic number 7 and mass 14.00307 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 290.91270 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3266.394825247.275568225.92219 X 1.00000 0.00000 0.00232 Y 0.00000 1.00000 0.00000 Z -0.00232 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02652 0.01651 0.01053 Rotational constants (GHZ): 0.55252 0.34394 0.21940 Zero-point vibrational energy 260874.9 (Joules/Mol) 62.35061 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.50 71.39 84.60 99.49 154.13 (Kelvin) 224.10 252.97 253.71 273.97 354.50 398.08 475.56 490.88 531.04 643.56 657.98 743.35 799.79 843.03 979.45 1043.07 1080.19 1117.54 1123.57 1174.80 1179.21 1249.59 1381.70 1386.38 1388.78 1403.32 1550.94 1647.51 1752.08 1791.47 1930.73 2089.86 2106.78 2116.25 2122.89 2147.19 2394.00 2406.02 2468.59 2487.60 2505.04 4652.36 4652.43 Zero-point correction= 0.099362 (Hartree/Particle) Thermal correction to Energy= 0.112722 Thermal correction to Enthalpy= 0.113666 Thermal correction to Gibbs Free Energy= 0.056598 Sum of electronic and zero-point Energies= -3419.253555 Sum of electronic and thermal Energies= -3419.240195 Sum of electronic and thermal Enthalpies= -3419.239251 Sum of electronic and thermal Free Energies= -3419.296319 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 70.734 46.485 120.110 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.901 Rotational 0.889 2.981 33.311 Vibrational 68.957 40.523 43.899 Vibration 1 0.595 1.978 4.857 Vibration 2 0.595 1.978 4.833 Vibration 3 0.596 1.974 4.497 Vibration 4 0.598 1.969 4.177 Vibration 5 0.606 1.944 3.320 Vibration 6 0.620 1.896 2.601 Vibration 7 0.628 1.872 2.372 Vibration 8 0.628 1.872 2.367 Vibration 9 0.634 1.853 2.224 Vibration 10 0.661 1.769 1.756 Vibration 11 0.678 1.717 1.554 Vibration 12 0.713 1.615 1.257 Vibration 13 0.721 1.593 1.207 Vibration 14 0.741 1.536 1.084 Vibration 15 0.806 1.367 0.804 Vibration 16 0.815 1.345 0.774 Vibration 17 0.872 1.213 0.618 Vibration 18 0.911 1.127 0.532 Vibration 19 0.943 1.062 0.474 Q Log10(Q) Ln(Q) Total Bot 0.926383D-26 -26.033209 -59.943679 Total V=0 0.467787D+20 19.670048 45.291959 Vib (Bot) 0.111751D-40 -40.951748 -94.294885 Vib (Bot) 1 0.421919D+01 0.625229 1.439643 Vib (Bot) 2 0.416645D+01 0.619766 1.427064 Vib (Bot) 3 0.351258D+01 0.545626 1.256351 Vib (Bot) 4 0.298289D+01 0.474638 1.092893 Vib (Bot) 5 0.191303D+01 0.281722 0.648690 Vib (Bot) 6 0.129960D+01 0.113808 0.262053 Vib (Bot) 7 0.114395D+01 0.058408 0.134490 Vib (Bot) 8 0.114045D+01 0.057075 0.131421 Vib (Bot) 9 0.105090D+01 0.021560 0.049643 Vib (Bot) 10 0.793482D+00 -0.100463 -0.231325 Vib (Bot) 11 0.696097D+00 -0.157330 -0.362266 Vib (Bot) 12 0.565109D+00 -0.247868 -0.570737 Vib (Bot) 13 0.543838D+00 -0.264530 -0.609103 Vib (Bot) 14 0.493566D+00 -0.306655 -0.706098 Vib (Bot) 15 0.384227D+00 -0.415412 -0.956522 Vib (Bot) 16 0.372751D+00 -0.428582 -0.986846 Vib (Bot) 17 0.313376D+00 -0.503934 -1.160350 Vib (Bot) 18 0.280714D+00 -0.551736 -1.270420 Vib (Bot) 19 0.258517D+00 -0.587511 -1.352794 Vib (V=0) 0.564298D+05 4.751508 10.940753 Vib (V=0) 1 0.474871D+01 0.676576 1.557874 Vib (V=0) 2 0.469634D+01 0.671760 1.546784 Vib (V=0) 3 0.404799D+01 0.607239 1.398220 Vib (V=0) 4 0.352451D+01 0.547098 1.259741 Vib (V=0) 5 0.247729D+01 0.393978 0.907167 Vib (V=0) 6 0.189246D+01 0.277027 0.637878 Vib (V=0) 7 0.174845D+01 0.242653 0.558730 Vib (V=0) 8 0.174524D+01 0.241855 0.556892 Vib (V=0) 9 0.166378D+01 0.221096 0.509092 Vib (V=0) 10 0.143788D+01 0.157722 0.363168 Vib (V=0) 11 0.135706D+01 0.132599 0.305320 Vib (V=0) 12 0.125455D+01 0.098489 0.226778 Vib (V=0) 13 0.123876D+01 0.092986 0.214107 Vib (V=0) 14 0.120257D+01 0.080111 0.184463 Vib (V=0) 15 0.113058D+01 0.053301 0.122730 Vib (V=0) 16 0.112365D+01 0.050632 0.116585 Vib (V=0) 17 0.109009D+01 0.037462 0.086259 Vib (V=0) 18 0.107341D+01 0.030766 0.070841 Vib (V=0) 19 0.106288D+01 0.026483 0.060980 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.195029D+09 8.290099 19.088659 Rotational 0.425050D+07 6.628440 15.262547 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008852 0.000002473 0.000020947 2 6 -0.000079672 -0.000000651 0.000021068 3 6 0.000000374 -0.000005136 -0.000003723 4 6 0.000080157 0.000002565 0.000020970 5 6 -0.000008089 0.000003748 0.000023684 6 6 0.000000858 0.000006225 -0.000094840 7 7 -0.000000914 0.000019174 0.000055815 8 8 0.000011807 0.000014565 -0.000019597 9 8 -0.000011096 0.000014631 -0.000019922 10 1 -0.000002682 0.000006296 0.000003684 11 7 -0.000017281 -0.000010166 0.000013916 12 8 -0.000021216 -0.000007123 -0.000003211 13 8 -0.000000649 -0.000011863 -0.000017877 14 35 0.000005613 -0.000016870 0.000004434 15 7 0.000013865 0.000000818 0.000000596 16 8 -0.000000297 -0.000015643 -0.000011595 17 8 0.000016962 -0.000009768 0.000001486 18 1 0.000003408 0.000006726 0.000004168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094840 RMS 0.000024286 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038443 RMS 0.000013205 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 --- 0.00339 0.00454 0.00507 0.01688 0.01739 Eigenvalues --- 0.01777 0.01979 0.02010 0.02025 0.02580 Eigenvalues --- 0.02797 0.03489 0.10763 0.11275 0.12115 Eigenvalues --- 0.12363 0.12515 0.16376 0.17346 0.17490 Eigenvalues --- 0.18525 0.22412 0.22440 0.22873 0.23182 Eigenvalues --- 0.24510 0.25014 0.25071 0.26050 0.30407 Eigenvalues --- 0.34866 0.36685 0.37964 0.37992 0.38968 Eigenvalues --- 0.42116 0.42313 0.49107 0.49995 0.51944 Eigenvalues --- 0.54576 0.58058 0.66625 0.67045 0.67168 Eigenvalues --- 0.87513 0.87566 0.87824 Angle between quadratic step and forces= 40.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60729 0.00001 0.00000 0.00002 0.00002 2.60731 R2 2.60379 0.00003 0.00000 0.00006 0.00006 2.60385 R3 2.04104 -0.00001 0.00000 -0.00001 -0.00001 2.04103 R4 2.63422 0.00002 0.00000 0.00005 0.00005 2.63427 R5 2.79696 -0.00003 0.00000 -0.00015 -0.00015 2.79681 R6 2.63422 0.00001 0.00000 0.00005 0.00005 2.63427 R7 3.52880 0.00001 0.00000 0.00003 0.00003 3.52883 R8 2.60730 0.00001 0.00000 0.00001 0.00001 2.60731 R9 2.79696 -0.00004 0.00000 -0.00016 -0.00016 2.79681 R10 2.60379 0.00003 0.00000 0.00006 0.00006 2.60385 R11 2.04104 0.00000 0.00000 0.00000 0.00000 2.04103 R12 2.79182 -0.00002 0.00000 -0.00014 -0.00014 2.79168 R13 2.28137 0.00002 0.00000 0.00003 0.00003 2.28140 R14 2.28137 0.00002 0.00000 0.00003 0.00003 2.28140 R15 2.27612 -0.00001 0.00000 0.00000 0.00000 2.27611 R16 2.28205 0.00001 0.00000 0.00001 0.00001 2.28206 R17 2.28205 0.00001 0.00000 0.00002 0.00002 2.28206 R18 2.27611 0.00000 0.00000 0.00000 0.00000 2.27611 A1 2.05984 0.00002 0.00000 0.00013 0.00013 2.05997 A2 2.10771 -0.00001 0.00000 -0.00008 -0.00008 2.10763 A3 2.11559 -0.00001 0.00000 -0.00005 -0.00005 2.11554 A4 2.14464 -0.00002 0.00000 -0.00009 -0.00009 2.14455 A5 2.01554 0.00002 0.00000 0.00011 0.00011 2.01565 A6 2.12301 -0.00001 0.00000 -0.00002 -0.00002 2.12299 A7 2.02660 0.00001 0.00000 0.00008 0.00008 2.02668 A8 2.12582 0.00000 0.00000 -0.00002 -0.00002 2.12580 A9 2.12586 -0.00002 0.00000 -0.00006 -0.00006 2.12580 A10 2.14463 -0.00001 0.00000 -0.00008 -0.00008 2.14455 A11 2.12302 -0.00002 0.00000 -0.00003 -0.00003 2.12299 A12 2.01554 0.00003 0.00000 0.00011 0.00011 2.01565 A13 2.05984 0.00002 0.00000 0.00012 0.00012 2.05997 A14 2.10771 -0.00001 0.00000 -0.00008 -0.00008 2.10763 A15 2.11558 -0.00001 0.00000 -0.00004 -0.00004 2.11554 A16 2.13051 -0.00003 0.00000 -0.00015 -0.00015 2.13036 A17 2.07629 0.00001 0.00000 0.00007 0.00007 2.07636 A18 2.07629 0.00001 0.00000 0.00007 0.00007 2.07636 A19 2.04060 0.00001 0.00000 0.00003 0.00003 2.04063 A20 2.04060 0.00001 0.00000 0.00003 0.00003 2.04063 A21 2.20199 -0.00002 0.00000 -0.00006 -0.00006 2.20193 A22 2.04585 -0.00002 0.00000 -0.00007 -0.00007 2.04578 A23 2.02617 0.00000 0.00000 0.00001 0.00001 2.02618 A24 2.21045 0.00003 0.00000 0.00006 0.00006 2.21051 A25 2.02616 0.00000 0.00000 0.00002 0.00002 2.02618 A26 2.04584 -0.00002 0.00000 -0.00006 -0.00006 2.04578 A27 2.21046 0.00002 0.00000 0.00005 0.00005 2.21051 D1 -0.01849 0.00000 0.00000 -0.00002 -0.00002 -0.01851 D2 3.12304 0.00000 0.00000 -0.00002 -0.00002 3.12302 D3 3.11257 0.00000 0.00000 -0.00001 -0.00001 3.11256 D4 -0.02908 0.00000 0.00000 -0.00001 -0.00001 -0.02909 D5 0.02198 0.00000 0.00000 -0.00002 -0.00002 0.02196 D6 -3.13438 0.00000 0.00000 -0.00003 -0.00003 -3.13442 D7 -3.10903 0.00000 0.00000 -0.00003 -0.00003 -3.10906 D8 0.01779 0.00000 0.00000 -0.00005 -0.00005 0.01775 D9 0.01482 0.00000 0.00000 0.00005 0.00005 0.01487 D10 -3.02220 0.00000 0.00000 0.00009 0.00009 -3.02211 D11 -3.12670 0.00000 0.00000 0.00005 0.00005 -3.12665 D12 0.11946 0.00000 0.00000 0.00009 0.00009 0.11955 D13 0.77753 0.00000 0.00000 0.00013 0.00013 0.77765 D14 -2.32609 0.00000 0.00000 0.00008 0.00008 -2.32600 D15 -2.36413 0.00000 0.00000 0.00013 0.00013 -2.36400 D16 0.81544 0.00000 0.00000 0.00009 0.00009 0.81553 D17 -0.01483 0.00000 0.00000 -0.00004 -0.00004 -0.01487 D18 3.12670 0.00000 0.00000 -0.00004 -0.00004 3.12666 D19 3.02219 0.00000 0.00000 -0.00009 -0.00009 3.02211 D20 -0.11946 0.00000 0.00000 -0.00008 -0.00008 -0.11955 D21 0.01850 0.00000 0.00000 0.00001 0.00001 0.01851 D22 -3.11258 0.00000 0.00000 0.00001 0.00001 -3.11256 D23 -3.12304 0.00000 0.00000 0.00001 0.00001 -3.12303 D24 0.02908 0.00000 0.00000 0.00001 0.00001 0.02909 D25 -0.81549 0.00000 0.00000 -0.00004 -0.00004 -0.81553 D26 2.36399 0.00000 0.00000 0.00001 0.00001 2.36400 D27 2.32604 0.00000 0.00000 -0.00004 -0.00004 2.32600 D28 -0.77766 0.00000 0.00000 0.00001 0.00001 -0.77766 D29 -0.02199 0.00000 0.00000 0.00002 0.00002 -0.02196 D30 3.13438 0.00000 0.00000 0.00004 0.00004 3.13442 D31 3.10904 0.00000 0.00000 0.00002 0.00002 3.10906 D32 -0.01778 0.00000 0.00000 0.00004 0.00004 -0.01775 D33 -3.13465 0.00000 0.00000 0.00004 0.00004 -3.13461 D34 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D35 -0.00736 0.00000 0.00000 0.00002 0.00002 -0.00734 D36 3.13463 0.00000 0.00000 -0.00002 -0.00002 3.13461 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000410 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-2.665864D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3797 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3779 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0801 -DE/DX = 0.0 ! ! R4 R(2,3) 1.394 -DE/DX = 0.0 ! ! R5 R(2,15) 1.4801 -DE/DX = 0.0 ! ! R6 R(3,4) 1.394 -DE/DX = 0.0 ! ! R7 R(3,14) 1.8674 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3797 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4801 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3779 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0801 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4774 -DE/DX = 0.0 ! ! R13 R(7,8) 1.2072 -DE/DX = 0.0 ! ! R14 R(7,9) 1.2072 -DE/DX = 0.0 ! ! R15 R(11,12) 1.2045 -DE/DX = 0.0 ! ! R16 R(11,13) 1.2076 -DE/DX = 0.0 ! ! R17 R(15,16) 1.2076 -DE/DX = 0.0 ! ! R18 R(15,17) 1.2045 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.02 -DE/DX = 0.0 ! ! A2 A(2,1,18) 120.7629 -DE/DX = 0.0 ! ! A3 A(6,1,18) 121.2143 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.8788 -DE/DX = 0.0 ! ! A5 A(1,2,15) 115.4819 -DE/DX = 0.0 ! ! A6 A(3,2,15) 121.6392 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.1157 -DE/DX = 0.0 ! ! A8 A(2,3,14) 121.8003 -DE/DX = 0.0 ! ! A9 A(4,3,14) 121.8026 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.8782 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6398 -DE/DX = 0.0 ! ! A12 A(5,4,11) 115.482 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.0204 -DE/DX = 0.0 ! ! A14 A(4,5,10) 120.7627 -DE/DX = 0.0 ! ! A15 A(6,5,10) 121.2141 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.0695 -DE/DX = 0.0 ! ! A17 A(1,6,7) 118.9626 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.9627 -DE/DX = 0.0 ! ! A19 A(6,7,8) 116.9176 -DE/DX = 0.0 ! ! A20 A(6,7,9) 116.9176 -DE/DX = 0.0 ! ! A21 A(8,7,9) 126.1648 -DE/DX = 0.0 ! ! A22 A(4,11,12) 117.2185 -DE/DX = 0.0 ! ! A23 A(4,11,13) 116.0909 -DE/DX = 0.0 ! ! A24 A(12,11,13) 126.6496 -DE/DX = 0.0 ! ! A25 A(2,15,16) 116.0906 -DE/DX = 0.0 ! ! A26 A(2,15,17) 117.218 -DE/DX = 0.0 ! ! A27 A(16,15,17) 126.6502 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.0591 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 178.9372 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 178.3373 -DE/DX = 0.0 ! ! D4 D(18,1,2,15) -1.6664 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.2594 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.587 -DE/DX = 0.0 ! ! D7 D(18,1,6,5) -178.1342 -DE/DX = 0.0 ! ! D8 D(18,1,6,7) 1.0195 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.8493 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -173.1593 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) -179.1469 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) 6.8445 -DE/DX = 0.0 ! ! D13 D(1,2,15,16) 44.549 -DE/DX = 0.0 ! ! D14 D(1,2,15,17) -133.2749 -DE/DX = 0.0 ! ! D15 D(3,2,15,16) -135.4546 -DE/DX = 0.0 ! ! D16 D(3,2,15,17) 46.7215 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.8496 -DE/DX = 0.0 ! ! D18 D(2,3,4,11) 179.1467 -DE/DX = 0.0 ! ! D19 D(14,3,4,5) 173.1589 -DE/DX = 0.0 ! ! D20 D(14,3,4,11) -6.8448 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.0598 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) -178.3376 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -178.9367 -DE/DX = 0.0 ! ! D24 D(11,4,5,10) 1.6659 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) -46.7241 -DE/DX = 0.0 ! ! D26 D(3,4,11,13) 135.4465 -DE/DX = 0.0 ! ! D27 D(5,4,11,12) 133.2725 -DE/DX = 0.0 ! ! D28 D(5,4,11,13) -44.5569 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -1.2597 -DE/DX = 0.0 ! ! D30 D(4,5,6,7) 179.5867 -DE/DX = 0.0 ! ! D31 D(10,5,6,1) 178.1348 -DE/DX = 0.0 ! ! D32 D(10,5,6,7) -1.0188 -DE/DX = 0.0 ! ! D33 D(1,6,7,8) -179.6021 -DE/DX = 0.0 ! ! D34 D(1,6,7,9) 0.4205 -DE/DX = 0.0 ! ! D35 D(5,6,7,8) -0.4218 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 434 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 23:09:54 2016.