Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/rzepa/run/62744/Gau-16726.inp -scrdir=/home/rzepa/run/62744/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 16727. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 27-Sep-2012 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2304109.cx1b/rwf ---------------------------------------------------------------------- # opt(calcfc,ts,noeigentest) freq wb97xd/6-311g(d,p) scrf=(cpcm,solven t=dichloromethane) # integral=grid=ultrafine scf=(fermi,maxcycles=512, vshift=400) ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=2,72=9,74=-58,75=-5/1,2,3; 4//1; 5/5=2,7=512,10=400,22=13,38=5,53=9/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=9,74=-58,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,7=512,10=400,22=13,38=5,53=9/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Mn 0.58399 -0.07471 -0.0119 C -0.84352 -0.55854 1.07562 C 0.17972 1.68424 0.28582 C 0.47766 -1.67766 -0.95122 C 2.0668 0.4657 -0.99906 C 1.69932 -0.56971 1.30885 O -1.69571 -0.85 1.76667 O 0.12318 2.76519 0.74573 O 2.40291 -0.81892 2.17279 O 2.98562 0.80034 -1.57461 O 0.40094 -2.64862 -1.539 C -0.74025 1.39601 -1.1715 H -1.73452 1.68161 -0.83581 H -0.31361 2.14919 -1.83134 H -0.83865 0.47041 -1.74499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8587 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.8292 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.8609 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.8615 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.7982 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.2938 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.1352 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.1761 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.7473 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.1376 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.1347 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.1417 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0876 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0884 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0933 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 89.1601 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 91.5603 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 88.565 calculate D2E/DX2 analytically ! ! A4 A(2,1,12) 91.1061 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 153.872 calculate D2E/DX2 analytically ! ! A6 A(3,1,5) 89.0374 calculate D2E/DX2 analytically ! ! A7 A(3,1,6) 106.3943 calculate D2E/DX2 analytically ! ! A8 A(4,1,5) 91.5991 calculate D2E/DX2 analytically ! ! A9 A(4,1,6) 99.7337 calculate D2E/DX2 analytically ! ! A10 A(4,1,12) 105.3153 calculate D2E/DX2 analytically ! ! A11 A(5,1,6) 88.5871 calculate D2E/DX2 analytically ! ! A12 A(5,1,12) 90.3235 calculate D2E/DX2 analytically ! ! A13 A(6,1,12) 154.9482 calculate D2E/DX2 analytically ! ! A14 A(1,3,8) 163.3524 calculate D2E/DX2 analytically ! ! A15 A(8,3,12) 116.9006 calculate D2E/DX2 analytically ! ! A16 A(1,12,13) 122.6924 calculate D2E/DX2 analytically ! ! A17 A(1,12,14) 121.5919 calculate D2E/DX2 analytically ! ! A18 A(1,12,15) 76.9565 calculate D2E/DX2 analytically ! ! A19 A(3,12,13) 100.4039 calculate D2E/DX2 analytically ! ! A20 A(3,12,14) 100.6662 calculate D2E/DX2 analytically ! ! A21 A(3,12,15) 128.6469 calculate D2E/DX2 analytically ! ! A22 A(13,12,14) 111.3308 calculate D2E/DX2 analytically ! ! A23 A(13,12,15) 107.5749 calculate D2E/DX2 analytically ! ! A24 A(14,12,15) 107.6448 calculate D2E/DX2 analytically ! ! A25 L(2,1,5,3,-1) 178.1975 calculate D2E/DX2 analytically ! ! A26 L(1,2,7,13,-1) 181.0415 calculate D2E/DX2 analytically ! ! A27 L(1,4,11,15,-1) 178.9924 calculate D2E/DX2 analytically ! ! A28 L(1,5,10,14,-1) 180.8568 calculate D2E/DX2 analytically ! ! A29 L(1,6,9,7,-1) 179.8505 calculate D2E/DX2 analytically ! ! A30 L(2,1,5,3,-2) 176.5004 calculate D2E/DX2 analytically ! ! A31 L(1,2,7,13,-2) 181.4175 calculate D2E/DX2 analytically ! ! A32 L(1,4,11,15,-2) 179.9517 calculate D2E/DX2 analytically ! ! A33 L(1,5,10,14,-2) 178.64 calculate D2E/DX2 analytically ! ! A34 L(1,6,9,7,-2) 184.0297 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,8) 87.5126 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,8) 179.3434 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,8) -88.9878 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,8) -0.7442 calculate D2E/DX2 analytically ! ! D5 D(2,1,12,13) 11.405 calculate D2E/DX2 analytically ! ! D6 D(2,1,12,14) 165.8456 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,15) -91.281 calculate D2E/DX2 analytically ! ! D8 D(4,1,12,13) 103.3261 calculate D2E/DX2 analytically ! ! D9 D(4,1,12,14) -102.2333 calculate D2E/DX2 analytically ! ! D10 D(4,1,12,15) 0.6401 calculate D2E/DX2 analytically ! ! D11 D(5,1,12,13) -164.9272 calculate D2E/DX2 analytically ! ! D12 D(5,1,12,14) -10.4866 calculate D2E/DX2 analytically ! ! D13 D(5,1,12,15) 92.3868 calculate D2E/DX2 analytically ! ! D14 D(6,1,12,13) -77.5725 calculate D2E/DX2 analytically ! ! D15 D(6,1,12,14) 76.868 calculate D2E/DX2 analytically ! ! D16 D(6,1,12,15) 179.7415 calculate D2E/DX2 analytically ! ! D17 D(8,3,12,13) -56.218 calculate D2E/DX2 analytically ! ! D18 D(8,3,12,14) 58.0444 calculate D2E/DX2 analytically ! ! D19 D(8,3,12,15) -178.8945 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.583991 -0.074706 -0.011902 2 6 0 -0.843524 -0.558541 1.075623 3 6 0 0.179721 1.684240 0.285815 4 6 0 0.477658 -1.677655 -0.951221 5 6 0 2.066799 0.465704 -0.999055 6 6 0 1.699324 -0.569705 1.308851 7 8 0 -1.695710 -0.849997 1.766671 8 8 0 0.123181 2.765189 0.745725 9 8 0 2.402914 -0.818918 2.172794 10 8 0 2.985619 0.800339 -1.574607 11 8 0 0.400943 -2.648621 -1.538999 12 6 0 -0.740253 1.396012 -1.171499 13 1 0 -1.734518 1.681608 -0.835811 14 1 0 -0.313611 2.149187 -1.831340 15 1 0 -0.838645 0.470412 -1.744993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.858657 0.000000 3 C 1.829197 2.588608 0.000000 4 C 1.860933 2.665715 3.594630 0.000000 5 C 1.861514 3.717976 2.587815 2.668641 0.000000 6 C 1.798160 2.553546 2.904490 2.797847 2.556079 7 O 2.993566 1.135216 3.483179 3.577077 4.851472 8 O 2.975122 3.477144 1.176080 4.769082 3.479876 9 O 2.938576 3.436705 3.843056 3.768754 3.438583 10 O 2.995925 4.851042 3.480735 3.580354 1.134668 11 O 2.998428 3.571188 4.706652 1.137604 3.572903 12 C 2.293752 2.980017 1.747338 3.313496 2.962221 13 H 3.023069 3.076641 2.218640 4.023890 3.994381 14 H 3.010273 4.007871 2.223038 4.005675 3.032023 15 H 2.307521 3.002439 2.575777 2.641386 2.999675 6 7 8 9 10 6 C 0.000000 7 O 3.437211 0.000000 8 O 3.731334 4.173759 0.000000 9 O 1.141728 4.118813 4.481019 0.000000 10 O 3.441788 5.983526 4.175898 4.123658 0.000000 11 O 3.757384 4.307953 5.882725 4.597076 4.310121 12 C 3.995962 3.819725 2.509166 5.096048 3.794660 13 H 4.632414 3.630901 2.669541 5.694091 4.858204 14 H 4.615743 4.883747 2.685425 5.676464 3.573545 15 H 4.104765 3.848353 3.520623 5.245868 3.842249 11 12 13 14 15 11 O 0.000000 12 C 4.218583 0.000000 13 H 4.879093 1.087573 0.000000 14 H 4.859528 1.088433 1.796854 0.000000 15 H 3.362645 1.093303 1.759601 1.761080 0.000000 Stoichiometry C6H3MnO5 Framework group C1[X(C6H3MnO5)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.082686 0.002534 -0.064025 2 6 0 0.143399 -1.854551 -0.017612 3 6 0 -1.741913 -0.081486 0.034673 4 6 0 1.704793 0.083573 -0.972471 5 6 0 -0.030371 1.859286 0.006149 6 6 0 0.682404 0.019438 1.631095 7 8 0 0.178309 -2.987547 0.044165 8 8 0 -2.847411 -0.138865 0.431846 9 8 0 0.996593 0.027120 2.728715 10 8 0 -0.103556 2.989234 0.079167 11 8 0 2.686447 0.133620 -1.545178 12 6 0 -1.525483 -0.046585 -1.698859 13 1 0 -2.049176 -0.957197 -1.980540 14 1 0 -2.104053 0.838656 -1.956330 15 1 0 -0.593933 -0.011347 -2.270073 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8131281 0.8054616 0.6759554 Standard basis: 6-311G(d,p) (5D, 7F) There are 262 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 262 basis functions, 457 primitive gaussians, 279 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 939.9578721036 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 939.9479293335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Mn 1 1.481 1.100 0.082686 0.002534 -0.064025 2 C 2 1.926 1.100 0.143399 -1.854551 -0.017612 3 C 3 1.926 1.100 -1.741913 -0.081486 0.034673 4 C 4 1.926 1.100 1.704793 0.083573 -0.972471 5 C 5 1.926 1.100 -0.030371 1.859286 0.006149 6 C 6 1.926 1.100 0.682404 0.019438 1.631095 7 O 7 1.750 1.100 0.178309 -2.987547 0.044165 8 O 8 1.750 1.100 -2.847411 -0.138865 0.431846 9 O 9 1.750 1.100 0.996593 0.027120 2.728715 10 O 10 1.750 1.100 -0.103556 2.989234 0.079167 11 O 11 1.750 1.100 2.686447 0.133620 -1.545178 12 C 12 1.926 1.100 -1.525483 -0.046585 -1.698859 13 H 13 1.443 1.100 -2.049176 -0.957197 -1.980540 14 H 14 1.443 1.100 -2.104053 0.838656 -1.956330 15 H 15 1.443 1.100 -0.593933 -0.011347 -2.270073 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 262 RedAO= T NBF= 262 NBsUse= 262 1.00D-06 NBFU= 262 Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Restarting incremental Fock formation. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00451 SCF Done: E(RwB97XD) = -1757.51991217 A.U. after 28 cycles Convg = 0.5870D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 262 NBasis= 262 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 262 NOA= 52 NOB= 52 NVA= 210 NVB= 210 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5. 42 vectors produced by pass 0 Test12= 2.27D-10 2.08D-07 XBig12= 1.63D-01 1.39D-01. AX will form 42 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 42 vectors produced by pass 1 Test12= 2.27D-10 2.08D-07 XBig12= 2.26D-01 1.39D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 42 vectors produced by pass 2 Test12= 2.27D-10 2.08D-07 XBig12= 9.05D-03 1.79D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 42 vectors produced by pass 3 Test12= 2.27D-10 2.08D-07 XBig12= 2.73D-04 3.41D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 42 vectors produced by pass 4 Test12= 2.27D-10 2.08D-07 XBig12= 6.74D-06 4.69D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 38 vectors produced by pass 5 Test12= 2.27D-10 2.08D-07 XBig12= 9.08D-08 7.22D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 17 vectors produced by pass 6 Test12= 2.27D-10 2.08D-07 XBig12= 1.06D-09 6.46D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 2.27D-10 2.08D-07 XBig12= 1.30D-11 4.82D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 269 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -235.68505 -27.46220 -23.53329 -23.53059 -23.52715 Alpha occ. eigenvalues -- -19.34547 -19.34479 -19.33740 -19.32503 -19.26622 Alpha occ. eigenvalues -- -10.42292 -10.42254 -10.41492 -10.40956 -10.39360 Alpha occ. eigenvalues -- -10.30044 -3.27676 -2.13708 -2.13369 -2.12438 Alpha occ. eigenvalues -- -1.26670 -1.26581 -1.25781 -1.24629 -1.18655 Alpha occ. eigenvalues -- -0.83215 -0.70778 -0.67609 -0.66888 -0.66219 Alpha occ. eigenvalues -- -0.64663 -0.59737 -0.58351 -0.58007 -0.57342 Alpha occ. eigenvalues -- -0.57241 -0.57032 -0.56529 -0.55063 -0.55046 Alpha occ. eigenvalues -- -0.54644 -0.53940 -0.53816 -0.52691 -0.51354 Alpha occ. eigenvalues -- -0.49909 -0.48169 -0.47881 -0.34868 -0.34227 Alpha occ. eigenvalues -- -0.32740 -0.31205 Alpha virt. eigenvalues -- 0.00534 0.03911 0.04602 0.05516 0.05722 Alpha virt. eigenvalues -- 0.05922 0.07159 0.08297 0.09885 0.10350 Alpha virt. eigenvalues -- 0.10714 0.11412 0.16749 0.17822 0.19524 Alpha virt. eigenvalues -- 0.24168 0.28376 0.29121 0.32230 0.36602 Alpha virt. eigenvalues -- 0.37465 0.40676 0.42613 0.44339 0.47759 Alpha virt. eigenvalues -- 0.48155 0.52064 0.54398 0.55259 0.55495 Alpha virt. eigenvalues -- 0.57428 0.59053 0.62635 0.63356 0.65521 Alpha virt. eigenvalues -- 0.66417 0.66691 0.68805 0.71022 0.71900 Alpha virt. eigenvalues -- 0.73361 0.74098 0.74387 0.74442 0.76424 Alpha virt. eigenvalues -- 0.77024 0.77872 0.77969 0.78164 0.80675 Alpha virt. eigenvalues -- 0.81675 0.86676 0.90589 0.90886 0.93433 Alpha virt. eigenvalues -- 0.94546 0.94948 0.97492 0.99437 0.99543 Alpha virt. eigenvalues -- 1.02091 1.04807 1.06713 1.09112 1.10451 Alpha virt. eigenvalues -- 1.12365 1.14087 1.14801 1.24054 1.30223 Alpha virt. eigenvalues -- 1.31456 1.33489 1.33615 1.35183 1.35988 Alpha virt. eigenvalues -- 1.37443 1.39037 1.41939 1.46575 1.47800 Alpha virt. eigenvalues -- 1.47818 1.47981 1.50383 1.52990 1.53107 Alpha virt. eigenvalues -- 1.54729 1.55488 1.56104 1.56566 1.59108 Alpha virt. eigenvalues -- 1.61799 1.63727 1.65718 1.66347 1.67667 Alpha virt. eigenvalues -- 1.68881 1.69230 1.80574 1.83552 1.83727 Alpha virt. eigenvalues -- 1.86026 1.89291 1.92918 1.95876 1.96043 Alpha virt. eigenvalues -- 2.14975 2.20419 2.25530 2.33747 2.42553 Alpha virt. eigenvalues -- 2.43678 2.48086 2.52792 2.53136 2.59364 Alpha virt. eigenvalues -- 2.60061 2.62331 2.63047 2.65489 2.69187 Alpha virt. eigenvalues -- 2.72163 2.73218 2.74946 2.76213 2.77019 Alpha virt. eigenvalues -- 2.80619 2.81157 2.84213 2.86616 2.86760 Alpha virt. eigenvalues -- 2.86907 2.87550 2.87726 2.87903 2.88845 Alpha virt. eigenvalues -- 2.88899 2.91154 2.93339 2.93795 2.98313 Alpha virt. eigenvalues -- 3.01568 3.03501 3.07617 3.11172 3.12523 Alpha virt. eigenvalues -- 3.15015 3.26643 3.41698 3.42025 3.42486 Alpha virt. eigenvalues -- 3.43601 3.43858 3.45033 3.45862 3.46985 Alpha virt. eigenvalues -- 3.48462 3.48542 3.50232 3.52764 3.55861 Alpha virt. eigenvalues -- 3.61431 3.69747 3.70299 3.73750 3.76287 Alpha virt. eigenvalues -- 3.76801 3.78084 3.85140 3.88898 3.98413 Alpha virt. eigenvalues -- 4.93502 4.95319 4.95538 4.98089 4.98760 Alpha virt. eigenvalues -- 5.00133 5.01209 5.03694 5.06488 5.08647 Alpha virt. eigenvalues -- 5.51417 5.55898 5.56484 5.60785 5.62011 Alpha virt. eigenvalues -- 5.63557 5.64054 5.65084 5.93065 6.13956 Alpha virt. eigenvalues -- 7.82053 7.83662 7.88030 23.82498 23.88040 Alpha virt. eigenvalues -- 23.91714 23.99592 24.03787 24.07549 24.14861 Alpha virt. eigenvalues -- 31.19940 31.21337 31.25046 50.04984 50.07275 Alpha virt. eigenvalues -- 50.07949 50.10068 50.13500 134.71915 714.10910 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mn 23.427053 0.168007 0.137778 0.180464 0.167638 0.127352 2 C 0.168007 5.207140 -0.004518 -0.008488 -0.024760 -0.007888 3 C 0.137778 -0.004518 5.371722 -0.032806 -0.004491 0.029457 4 C 0.180464 -0.008488 -0.032806 5.230362 -0.008486 -0.002261 5 C 0.167638 -0.024760 -0.004491 -0.008486 5.206819 -0.007937 6 C 0.127352 -0.007888 0.029457 -0.002261 -0.007937 5.263424 7 O -0.009341 0.607268 -0.002451 -0.002169 0.000162 -0.002492 8 O -0.010264 -0.003504 0.568483 0.000214 -0.003446 -0.002887 9 O -0.007992 -0.002974 -0.001959 -0.001479 -0.002958 0.592650 10 O -0.009277 0.000163 -0.002451 -0.002145 0.607859 -0.002434 11 O -0.011531 -0.002138 0.000344 0.595209 -0.002145 -0.001367 12 C 0.101342 -0.015277 -0.045262 0.008166 -0.016086 -0.015761 13 H -0.007374 -0.006001 -0.008654 -0.000327 0.002139 0.000445 14 H -0.007719 0.002088 -0.009024 -0.000315 -0.006390 0.000462 15 H 0.012613 -0.003865 -0.004981 -0.006695 -0.003992 -0.000913 7 8 9 10 11 12 1 Mn -0.009341 -0.010264 -0.007992 -0.009277 -0.011531 0.101342 2 C 0.607268 -0.003504 -0.002974 0.000163 -0.002138 -0.015277 3 C -0.002451 0.568483 -0.001959 -0.002451 0.000344 -0.045262 4 C -0.002169 0.000214 -0.001479 -0.002145 0.595209 0.008166 5 C 0.000162 -0.003446 -0.002958 0.607859 -0.002145 -0.016086 6 C -0.002492 -0.002887 0.592650 -0.002434 -0.001367 -0.015761 7 O 7.572917 0.000101 0.000097 0.000000 0.000058 -0.001032 8 O 0.000101 7.802236 0.000052 0.000099 0.000000 -0.056953 9 O 0.000097 0.000052 7.624118 0.000094 0.000018 0.000044 10 O 0.000000 0.000099 0.000094 7.570608 0.000057 -0.001110 11 O 0.000058 0.000000 0.000018 0.000057 7.596160 -0.000418 12 C -0.001032 -0.056953 0.000044 -0.001110 -0.000418 5.486343 13 H 0.001283 0.001755 -0.000002 -0.000053 0.000014 0.377722 14 H -0.000051 0.001700 -0.000002 0.001454 0.000014 0.377185 15 H -0.000036 0.002532 -0.000003 -0.000028 -0.000068 0.339822 13 14 15 1 Mn -0.007374 -0.007719 0.012613 2 C -0.006001 0.002088 -0.003865 3 C -0.008654 -0.009024 -0.004981 4 C -0.000327 -0.000315 -0.006695 5 C 0.002139 -0.006390 -0.003992 6 C 0.000445 0.000462 -0.000913 7 O 0.001283 -0.000051 -0.000036 8 O 0.001755 0.001700 0.002532 9 O -0.000002 -0.000002 -0.000003 10 O -0.000053 0.001454 -0.000028 11 O 0.000014 0.000014 -0.000068 12 C 0.377722 0.377185 0.339822 13 H 0.499768 -0.023563 -0.014376 14 H -0.023563 0.501646 -0.014506 15 H -0.014376 -0.014506 0.530620 Mulliken atomic charges: 1 1 Mn 0.741251 2 C 0.094748 3 C 0.008811 4 C 0.050756 5 C 0.096073 6 C 0.030150 7 O -0.164313 8 O -0.300118 9 O -0.199705 10 O -0.162837 11 O -0.174208 12 C -0.538725 13 H 0.177223 14 H 0.177020 15 H 0.163875 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn 0.741251 2 C 0.094748 3 C 0.008811 4 C 0.050756 5 C 0.096073 6 C 0.030150 7 O -0.164313 8 O -0.300118 9 O -0.199705 10 O -0.162837 11 O -0.174208 12 C -0.020608 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Mn -0.140804 2 C -0.832592 3 C -0.685275 4 C -0.926584 5 C -0.832299 6 C -0.818935 7 O 0.949334 8 O 0.551286 9 O 0.829303 10 O 0.951645 11 O 0.976253 12 C -1.233911 13 H 0.491785 14 H 0.483065 15 H 0.237730 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mn -0.140804 2 C -0.832592 3 C -0.685275 4 C -0.926584 5 C -0.832299 6 C -0.818935 7 O 0.949334 8 O 0.551286 9 O 0.829303 10 O 0.951645 11 O 0.976253 12 C -0.021332 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2003.0928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5749 Y= 0.1334 Z= -2.8287 Tot= 3.2403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.5293 YY= -77.4002 ZZ= -76.6605 XY= -0.4211 XZ= 4.2299 YZ= 0.2088 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6660 YY= 2.4632 ZZ= 3.2028 XY= -0.4211 XZ= 4.2299 YZ= 0.2088 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.1501 YYY= 0.3934 ZZZ= -12.4547 XYY= 0.8045 XXY= 1.2356 XXZ= -2.8706 XZZ= -7.4008 YZZ= -0.2859 YYZ= -0.2358 XYZ= -0.0915 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.1654 YYYY= -941.5895 ZZZZ= -691.0935 XXXY= -9.3094 XXXZ= 38.4071 YYYX= 5.8696 YYYZ= -0.6723 ZZZX= -22.3208 ZZZY= -0.2130 XXYY= -277.1024 XXZZ= -274.8305 YYZZ= -237.0071 XXYZ= 2.1841 YYXZ= 0.2024 ZZXY= -1.2995 N-N= 9.399479293335D+02 E-N=-6.039168192905D+03 KE= 1.755096500669D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 135.942 0.097 133.950 -8.601 -0.421 116.797 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000628829 -0.000111183 -0.000332437 2 6 -0.000964980 -0.000030702 0.000508329 3 6 -0.000078067 0.000102248 0.000052715 4 6 0.000019476 -0.000439290 -0.000257105 5 6 -0.000159869 0.000040643 -0.000010131 6 6 0.000013296 -0.000063425 0.000220089 7 8 0.000584144 0.000173040 -0.000447016 8 8 0.000092204 -0.000016379 -0.000031891 9 8 -0.000132518 0.000068684 -0.000218000 10 8 0.000050349 -0.000022661 0.000036099 11 8 -0.000040450 0.000596111 0.000301006 12 6 0.000185427 0.000135697 -0.000293670 13 1 0.000010731 -0.000272425 0.000076360 14 1 -0.000242732 -0.000459814 0.000275879 15 1 0.000034160 0.000299456 0.000119774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000964980 RMS 0.000292154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000754757 RMS 0.000185370 Search for a saddle point. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01423 0.00132 0.00219 0.01115 0.02221 Eigenvalues --- 0.02777 0.02873 0.03363 0.03898 0.04196 Eigenvalues --- 0.04877 0.05406 0.05454 0.06567 0.06691 Eigenvalues --- 0.07902 0.07982 0.08676 0.09530 0.09717 Eigenvalues --- 0.10796 0.11407 0.11628 0.12043 0.13168 Eigenvalues --- 0.14131 0.14650 0.16316 0.17173 0.20824 Eigenvalues --- 0.21944 0.34263 0.35125 0.35417 0.95265 Eigenvalues --- 1.15296 1.18328 1.19925 1.24442 Eigenvectors required to have negative eigenvalues: R9 A18 A14 A21 D5 1 -0.58019 -0.31373 -0.29182 -0.28240 -0.20042 A10 D12 A13 D15 D8 1 0.19724 0.19395 -0.19318 0.16405 -0.16396 RFO step: Lambda0=7.707004094D-07 Lambda=-2.47433441D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00898255 RMS(Int)= 0.00006031 Iteration 2 RMS(Cart)= 0.00006034 RMS(Int)= 0.00001641 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.51235 0.00029 0.00000 0.00313 0.00313 3.51548 R2 3.45668 0.00002 0.00000 0.00058 0.00061 3.45729 R3 3.51665 -0.00016 0.00000 -0.00111 -0.00111 3.51554 R4 3.51775 -0.00010 0.00000 -0.00184 -0.00184 3.51591 R5 3.39803 -0.00007 0.00000 -0.00012 -0.00012 3.39791 R6 4.33456 -0.00027 0.00000 -0.00300 -0.00302 4.33154 R7 2.14525 -0.00075 0.00000 -0.00082 -0.00082 2.14442 R8 2.22247 -0.00003 0.00000 0.00022 0.00022 2.22269 R9 3.30199 0.00006 0.00000 -0.00318 -0.00318 3.29881 R10 2.14976 -0.00066 0.00000 -0.00048 -0.00048 2.14928 R11 2.14421 0.00002 0.00000 0.00018 0.00018 2.14439 R12 2.15755 -0.00026 0.00000 -0.00020 -0.00020 2.15736 R13 2.05521 -0.00006 0.00000 -0.00012 -0.00012 2.05509 R14 2.05684 -0.00058 0.00000 -0.00175 -0.00175 2.05509 R15 2.06604 -0.00032 0.00000 -0.00074 -0.00074 2.06531 A1 1.55614 -0.00013 0.00000 -0.00284 -0.00284 1.55329 A2 1.59803 0.00008 0.00000 0.00143 0.00142 1.59945 A3 1.54575 0.00025 0.00000 0.00078 0.00079 1.54654 A4 1.59010 -0.00034 0.00000 -0.00753 -0.00752 1.58258 A5 2.68557 -0.00011 0.00000 -0.00262 -0.00263 2.68294 A6 1.55400 -0.00004 0.00000 -0.00035 -0.00034 1.55365 A7 1.85693 0.00001 0.00000 0.00146 0.00148 1.85841 A8 1.59871 0.00001 0.00000 0.00132 0.00132 1.60003 A9 1.74068 0.00010 0.00000 0.00116 0.00115 1.74183 A10 1.83810 -0.00017 0.00000 -0.00221 -0.00222 1.83588 A11 1.54614 -0.00008 0.00000 0.00067 0.00066 1.54680 A12 1.57644 0.00014 0.00000 0.00502 0.00501 1.58145 A13 2.70436 0.00007 0.00000 0.00115 0.00112 2.70548 A14 2.85104 0.00002 0.00000 -0.00072 -0.00071 2.85032 A15 2.04030 0.00010 0.00000 0.00127 0.00128 2.04158 A16 2.14139 -0.00020 0.00000 -0.00967 -0.00969 2.13170 A17 2.12218 0.00010 0.00000 0.00981 0.00981 2.13199 A18 1.34314 0.00000 0.00000 -0.00253 -0.00249 1.34066 A19 1.75238 -0.00002 0.00000 0.00440 0.00446 1.75684 A20 1.75696 -0.00005 0.00000 -0.00130 -0.00127 1.75568 A21 2.24531 0.00006 0.00000 -0.00135 -0.00141 2.24390 A22 1.94309 0.00011 0.00000 0.00202 0.00202 1.94511 A23 1.87754 -0.00005 0.00000 -0.00063 -0.00067 1.87687 A24 1.87876 -0.00002 0.00000 -0.00231 -0.00230 1.87645 A25 3.11013 -0.00017 0.00000 -0.00319 -0.00319 3.10695 A26 3.15977 0.00006 0.00000 -0.00168 -0.00168 3.15809 A27 3.12401 -0.00020 0.00000 -0.00404 -0.00404 3.11997 A28 3.15655 0.00013 0.00000 0.00120 0.00120 3.15775 A29 3.13898 0.00007 0.00000 -0.00030 -0.00030 3.13868 A30 3.08051 0.00013 0.00000 0.00050 0.00050 3.08101 A31 3.16633 -0.00001 0.00000 0.00016 0.00016 3.16649 A32 3.14075 0.00006 0.00000 0.00090 0.00090 3.14165 A33 3.11786 -0.00005 0.00000 -0.00133 -0.00133 3.11652 A34 3.21192 0.00000 0.00000 -0.00025 -0.00025 3.21168 D1 1.52738 0.00010 0.00000 0.01054 0.01054 1.53792 D2 3.13013 0.00001 0.00000 0.00786 0.00786 3.13799 D3 -1.55313 -0.00004 0.00000 0.01004 0.01004 -1.54309 D4 -0.01299 -0.00013 0.00000 0.01059 0.01059 -0.00240 D5 0.19906 -0.00007 0.00000 -0.01407 -0.01405 0.18501 D6 2.89455 0.00001 0.00000 -0.00755 -0.00756 2.88700 D7 -1.59315 -0.00003 0.00000 -0.01268 -0.01270 -1.60585 D8 1.80338 -0.00008 0.00000 -0.01471 -0.01468 1.78870 D9 -1.78431 -0.00001 0.00000 -0.00819 -0.00819 -1.79250 D10 0.01117 -0.00004 0.00000 -0.01333 -0.01333 -0.00216 D11 -2.87852 -0.00004 0.00000 -0.01200 -0.01198 -2.89051 D12 -0.18303 0.00004 0.00000 -0.00548 -0.00549 -0.18852 D13 1.61245 0.00001 0.00000 -0.01062 -0.01063 1.60182 D14 -1.35390 0.00006 0.00000 0.00022 0.00024 -1.35366 D15 1.34160 0.00014 0.00000 0.00673 0.00673 1.34833 D16 3.13708 0.00011 0.00000 0.00160 0.00159 3.13867 D17 -0.98119 -0.00017 0.00000 -0.01758 -0.01760 -0.99878 D18 1.01307 -0.00007 0.00000 -0.01454 -0.01453 0.99854 D19 -3.12230 -0.00012 0.00000 -0.02036 -0.02034 3.14054 Item Value Threshold Converged? Maximum Force 0.000755 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.041254 0.001800 NO RMS Displacement 0.008980 0.001200 NO Predicted change in Energy=-1.202219D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.587668 -0.074238 -0.013126 2 6 0 -0.844716 -0.552119 1.073460 3 6 0 0.183295 1.685370 0.282512 4 6 0 0.478082 -1.675829 -0.953220 5 6 0 2.071330 0.465290 -0.997638 6 6 0 1.700015 -0.571131 1.309345 7 8 0 -1.699893 -0.837988 1.762427 8 8 0 0.129456 2.767513 0.740231 9 8 0 2.401617 -0.821820 2.174340 10 8 0 2.992232 0.799514 -1.570284 11 8 0 0.395891 -2.644208 -1.544024 12 6 0 -0.742599 1.392228 -1.168041 13 1 0 -1.740143 1.659778 -0.827460 14 1 0 -0.329638 2.153270 -1.826028 15 1 0 -0.828707 0.468919 -1.746442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.860313 0.000000 3 C 1.829520 2.586265 0.000000 4 C 1.860343 2.668323 3.593270 0.000000 5 C 1.860540 3.718588 2.586901 2.669233 0.000000 6 C 1.798096 2.555711 2.906308 2.798692 2.556211 7 O 2.994802 1.134780 3.479064 3.580543 4.851662 8 O 2.975409 3.475631 1.176197 4.767872 3.477254 9 O 2.938418 3.438511 3.845253 3.769742 3.439068 10 O 2.995014 4.851645 3.479615 3.581765 1.134763 11 O 2.997528 3.573117 4.703901 1.137349 3.574159 12 C 2.292152 2.969047 1.745656 3.308955 2.967566 13 H 3.014740 3.050864 2.220879 4.007818 3.997885 14 H 3.014939 3.998933 2.219903 4.009514 3.049615 15 H 2.303372 2.999103 2.573043 2.633789 2.995152 6 7 8 9 10 6 C 0.000000 7 O 3.440330 0.000000 8 O 3.733242 4.170257 0.000000 9 O 1.141625 4.122174 4.483603 0.000000 10 O 3.441040 5.983679 4.172168 4.123076 0.000000 11 O 3.760333 4.311306 5.880097 4.601116 4.312875 12 C 3.994820 3.804986 2.508663 5.095058 3.802903 13 H 4.623589 3.598328 2.679577 5.685359 4.866951 14 H 4.623031 4.868494 2.678385 5.684528 3.596231 15 H 4.100484 3.844364 3.519254 5.241520 3.839257 11 12 13 14 15 11 O 0.000000 12 C 4.210741 0.000000 13 H 4.858024 1.087507 0.000000 14 H 4.860217 1.087506 1.797275 0.000000 15 H 3.351444 1.092913 1.758802 1.758533 0.000000 Stoichiometry C6H3MnO5 Framework group C1[X(C6H3MnO5)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.084210 0.000463 -0.062805 2 6 0 0.062007 -1.858844 -0.005816 3 6 0 -1.742822 -0.006844 0.032285 4 6 0 1.707215 0.006542 -0.972033 5 6 0 0.047903 1.859717 -0.003926 6 6 0 0.683200 0.001643 1.632587 7 8 0 0.044589 -2.991506 0.061250 8 8 0 -2.850386 -0.012321 0.428152 9 8 0 0.997080 0.002105 2.730215 10 8 0 0.021511 2.992128 0.064172 11 8 0 2.687211 0.010204 -1.549231 12 6 0 -1.520836 -0.003498 -1.699196 13 1 0 -2.065082 -0.904172 -1.973520 14 1 0 -2.073597 0.893079 -1.969888 15 1 0 -0.586607 0.002337 -2.266330 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8126007 0.8057469 0.6763921 Standard basis: 6-311G(d,p) (5D, 7F) There are 262 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 262 basis functions, 457 primitive gaussians, 279 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 940.0574840584 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 940.0475391916 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Mn 1 1.481 1.100 0.084210 0.000463 -0.062805 2 C 2 1.926 1.100 0.062007 -1.858844 -0.005816 3 C 3 1.926 1.100 -1.742822 -0.006844 0.032285 4 C 4 1.926 1.100 1.707215 0.006542 -0.972033 5 C 5 1.926 1.100 0.047903 1.859717 -0.003926 6 C 6 1.926 1.100 0.683200 0.001643 1.632587 7 O 7 1.750 1.100 0.044589 -2.991506 0.061250 8 O 8 1.750 1.100 -2.850386 -0.012321 0.428152 9 O 9 1.750 1.100 0.997080 0.002105 2.730215 10 O 10 1.750 1.100 0.021511 2.992128 0.064172 11 O 11 1.750 1.100 2.687211 0.010204 -1.549231 12 C 12 1.926 1.100 -1.520836 -0.003498 -1.699196 13 H 13 1.443 1.100 -2.065082 -0.904172 -1.973520 14 H 14 1.443 1.100 -2.073597 0.893079 -1.969888 15 H 15 1.443 1.100 -0.586607 0.002337 -2.266330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 262 RedAO= T NBF= 262 NBsUse= 262 1.00D-06 NBFU= 262 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Restarting incremental Fock formation. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00451 SCF Done: E(RwB97XD) = -1757.51992560 A.U. after 21 cycles Convg = 0.8919D-08 -V/T = 2.0014 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000014897 0.000015773 0.000005265 2 6 -0.000025018 -0.000013402 -0.000013927 3 6 -0.000000580 -0.000015793 -0.000000377 4 6 0.000027929 0.000016748 -0.000006025 5 6 -0.000004601 -0.000020008 0.000011784 6 6 0.000002510 -0.000000784 -0.000007825 7 8 0.000000655 0.000007110 0.000002716 8 8 0.000003932 0.000012081 -0.000001382 9 8 0.000002040 0.000000958 0.000001136 10 8 0.000002946 0.000000586 -0.000003404 11 8 -0.000006927 -0.000001164 0.000005738 12 6 -0.000009142 0.000004366 -0.000004665 13 1 0.000009271 0.000000030 0.000009460 14 1 -0.000005470 0.000004065 -0.000004041 15 1 -0.000012441 -0.000010565 0.000005546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027929 RMS 0.000009960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028647 RMS 0.000009473 Search for a saddle point. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01421 0.00131 0.00241 0.01102 0.02224 Eigenvalues --- 0.02775 0.02877 0.03360 0.03898 0.04193 Eigenvalues --- 0.04876 0.05407 0.05454 0.06558 0.06689 Eigenvalues --- 0.07902 0.07982 0.08676 0.09524 0.09712 Eigenvalues --- 0.10796 0.11408 0.11627 0.12042 0.13168 Eigenvalues --- 0.14126 0.14651 0.16316 0.17173 0.20824 Eigenvalues --- 0.21943 0.34263 0.35126 0.35417 0.95265 Eigenvalues --- 1.15296 1.18328 1.19925 1.24443 Eigenvectors required to have negative eigenvalues: R9 A18 A14 A21 A10 1 -0.58030 -0.31381 -0.29186 -0.28245 0.19765 D5 D12 A13 D15 D8 1 -0.19757 0.19591 -0.19345 0.16505 -0.16238 RFO step: Lambda0=7.520012443D-10 Lambda=-1.81424181D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092720 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.51548 0.00001 0.00000 0.00021 0.00021 3.51569 R2 3.45729 0.00000 0.00000 0.00003 0.00003 3.45732 R3 3.51554 -0.00001 0.00000 -0.00010 -0.00010 3.51543 R4 3.51591 -0.00001 0.00000 -0.00016 -0.00016 3.51575 R5 3.39791 0.00000 0.00000 -0.00002 -0.00002 3.39789 R6 4.33154 0.00001 0.00000 0.00010 0.00010 4.33164 R7 2.14442 0.00000 0.00000 -0.00002 -0.00002 2.14441 R8 2.22269 0.00001 0.00000 0.00003 0.00003 2.22272 R9 3.29881 0.00000 0.00000 -0.00014 -0.00014 3.29867 R10 2.14928 0.00000 0.00000 0.00001 0.00001 2.14928 R11 2.14439 0.00000 0.00000 0.00001 0.00001 2.14440 R12 2.15736 0.00000 0.00000 0.00000 0.00000 2.15736 R13 2.05509 -0.00001 0.00000 -0.00001 -0.00001 2.05508 R14 2.05509 0.00000 0.00000 0.00000 0.00000 2.05508 R15 2.06531 0.00001 0.00000 0.00003 0.00003 2.06533 A1 1.55329 0.00000 0.00000 0.00025 0.00025 1.55354 A2 1.59945 0.00000 0.00000 0.00010 0.00010 1.59955 A3 1.54654 0.00003 0.00000 0.00022 0.00022 1.54676 A4 1.58258 -0.00003 0.00000 -0.00061 -0.00061 1.58198 A5 2.68294 0.00001 0.00000 0.00017 0.00017 2.68312 A6 1.55365 0.00001 0.00000 -0.00007 -0.00007 1.55359 A7 1.85841 0.00000 0.00000 -0.00011 -0.00011 1.85830 A8 1.60003 -0.00001 0.00000 -0.00040 -0.00040 1.59963 A9 1.74183 -0.00001 0.00000 -0.00006 -0.00006 1.74176 A10 1.83588 0.00001 0.00000 0.00023 0.00023 1.83611 A11 1.54680 -0.00002 0.00000 0.00000 0.00000 1.54680 A12 1.58145 0.00003 0.00000 0.00051 0.00051 1.58196 A13 2.70548 0.00000 0.00000 -0.00017 -0.00017 2.70531 A14 2.85032 0.00000 0.00000 -0.00008 -0.00008 2.85025 A15 2.04158 0.00000 0.00000 0.00001 0.00001 2.04159 A16 2.13170 -0.00001 0.00000 0.00001 0.00001 2.13171 A17 2.13199 0.00001 0.00000 0.00000 0.00000 2.13198 A18 1.34066 0.00000 0.00000 -0.00010 -0.00010 1.34055 A19 1.75684 0.00000 0.00000 -0.00043 -0.00043 1.75641 A20 1.75568 0.00000 0.00000 0.00047 0.00047 1.75615 A21 2.24390 0.00000 0.00000 -0.00011 -0.00011 2.24379 A22 1.94511 0.00000 0.00000 0.00000 0.00000 1.94512 A23 1.87687 0.00000 0.00000 -0.00013 -0.00013 1.87674 A24 1.87645 0.00000 0.00000 0.00020 0.00020 1.87665 A25 3.10695 0.00001 0.00000 0.00018 0.00018 3.10713 A26 3.15809 -0.00001 0.00000 -0.00023 -0.00023 3.15787 A27 3.11997 0.00000 0.00000 0.00007 0.00007 3.12004 A28 3.15775 0.00000 0.00000 0.00009 0.00009 3.15784 A29 3.13868 0.00000 0.00000 0.00001 0.00001 3.13869 A30 3.08101 0.00001 0.00000 0.00029 0.00029 3.08130 A31 3.16649 0.00001 0.00000 -0.00002 -0.00002 3.16647 A32 3.14165 0.00002 0.00000 -0.00003 -0.00003 3.14162 A33 3.11652 0.00000 0.00000 0.00016 0.00016 3.11668 A34 3.21168 0.00000 0.00000 0.00002 0.00002 3.21169 D1 1.53792 0.00001 0.00000 0.00282 0.00282 1.54074 D2 3.13799 0.00001 0.00000 0.00356 0.00356 3.14155 D3 -1.54309 0.00000 0.00000 0.00253 0.00253 -1.54056 D4 -0.00240 -0.00002 0.00000 0.00252 0.00252 0.00012 D5 0.18501 0.00001 0.00000 0.00153 0.00153 0.18654 D6 2.88700 0.00001 0.00000 0.00157 0.00157 2.88857 D7 -1.60585 0.00001 0.00000 0.00175 0.00175 -1.60410 D8 1.78870 0.00001 0.00000 0.00148 0.00148 1.79018 D9 -1.79250 0.00000 0.00000 0.00152 0.00152 -1.79098 D10 -0.00216 0.00001 0.00000 0.00170 0.00170 -0.00047 D11 -2.89051 0.00000 0.00000 0.00121 0.00121 -2.88930 D12 -0.18852 0.00000 0.00000 0.00125 0.00125 -0.18727 D13 1.60182 0.00000 0.00000 0.00143 0.00143 1.60325 D14 -1.35366 0.00001 0.00000 0.00231 0.00231 -1.35135 D15 1.34833 0.00000 0.00000 0.00235 0.00235 1.35068 D16 3.13867 0.00001 0.00000 0.00253 0.00253 3.14120 D17 -0.99878 -0.00001 0.00000 -0.00021 -0.00021 -0.99899 D18 0.99854 -0.00001 0.00000 -0.00019 -0.00019 0.99835 D19 3.14054 0.00000 0.00000 0.00053 0.00053 3.14107 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003025 0.001800 NO RMS Displacement 0.000927 0.001200 YES Predicted change in Energy=-9.033613D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.587789 -0.074199 -0.013204 2 6 0 -0.845116 -0.552213 1.072827 3 6 0 0.183721 1.685519 0.282284 4 6 0 0.478859 -1.675685 -0.953442 5 6 0 2.071562 0.465080 -0.997524 6 6 0 1.699905 -0.571032 1.309471 7 8 0 -1.700710 -0.837998 1.761297 8 8 0 0.130769 2.767924 0.739527 9 8 0 2.401363 -0.821675 2.174597 10 8 0 2.992595 0.798992 -1.570154 11 8 0 0.397122 -2.644070 -1.544307 12 6 0 -0.743070 1.392243 -1.167579 13 1 0 -1.740135 1.660438 -0.826116 14 1 0 -0.330459 2.152704 -1.826453 15 1 0 -0.830308 0.468519 -1.745173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.860424 0.000000 3 C 1.829533 2.586679 0.000000 4 C 1.860288 2.668495 3.593302 0.000000 5 C 1.860454 3.718636 2.586760 2.668619 0.000000 6 C 1.798087 2.556069 2.906192 2.798569 2.556147 7 O 2.994907 1.134771 3.479468 3.580789 4.851716 8 O 2.975421 3.476599 1.176212 4.767911 3.476653 9 O 2.938409 3.438915 3.845102 3.769613 3.439020 10 O 2.994937 4.851714 3.479544 3.580954 1.134770 11 O 2.997476 3.573291 4.703968 1.137352 3.573449 12 C 2.292208 2.968289 1.745581 3.309252 2.968283 13 H 3.014800 3.050060 2.220450 4.008723 3.998411 14 H 3.014987 3.998409 2.220228 4.009203 3.050394 15 H 2.303314 2.997205 2.572921 2.634078 2.996638 6 7 8 9 10 6 C 0.000000 7 O 3.440872 0.000000 8 O 3.733048 4.171450 0.000000 9 O 1.141625 4.122874 4.483329 0.000000 10 O 3.440967 5.983762 4.171495 4.123017 0.000000 11 O 3.760157 4.311590 5.880180 4.600908 4.311823 12 C 3.994791 3.803861 2.508614 5.095001 3.803841 13 H 4.623209 3.597004 2.679187 5.684819 4.867691 14 H 4.623325 4.867631 2.678709 5.684908 3.597348 15 H 4.100426 3.841864 3.519185 5.241459 3.841149 11 12 13 14 15 11 O 0.000000 12 C 4.211149 0.000000 13 H 4.859264 1.087504 0.000000 14 H 4.859837 1.087504 1.797272 0.000000 15 H 3.351886 1.092928 1.758728 1.758674 0.000000 Stoichiometry C6H3MnO5 Framework group C1[X(C6H3MnO5)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.084175 0.000087 -0.062774 2 6 0 0.056514 -1.859238 -0.005132 3 6 0 -1.742882 -0.001371 0.032386 4 6 0 1.707265 0.001280 -0.971755 5 6 0 0.053634 1.859396 -0.005095 6 6 0 0.683039 0.000495 1.632655 7 8 0 0.035607 -2.991820 0.062150 8 8 0 -2.850427 -0.002226 0.428388 9 8 0 0.996831 0.000683 2.730308 10 8 0 0.030936 2.991940 0.062218 11 8 0 2.687389 0.001983 -1.548754 12 6 0 -1.521077 -0.001120 -1.699045 13 1 0 -2.068602 -0.900321 -1.971657 14 1 0 -2.070599 0.896950 -1.971369 15 1 0 -0.586817 0.000061 -2.266186 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8126222 0.8057565 0.6763655 Standard basis: 6-311G(d,p) (5D, 7F) There are 262 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 262 basis functions, 457 primitive gaussians, 279 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 940.0568387199 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 940.0468938678 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Mn 1 1.480 1.100 0.084175 0.000087 -0.062774 2 C 2 1.926 1.100 0.056514 -1.859238 -0.005132 3 C 3 1.926 1.100 -1.742882 -0.001371 0.032386 4 C 4 1.926 1.100 1.707265 0.001280 -0.971755 5 C 5 1.926 1.100 0.053634 1.859396 -0.005095 6 C 6 1.926 1.100 0.683039 0.000495 1.632655 7 O 7 1.750 1.100 0.035607 -2.991820 0.062150 8 O 8 1.750 1.100 -2.850427 -0.002226 0.428388 9 O 9 1.750 1.100 0.996831 0.000683 2.730308 10 O 10 1.750 1.100 0.030936 2.991940 0.062218 11 O 11 1.750 1.100 2.687389 0.001983 -1.548754 12 C 12 1.926 1.100 -1.521077 -0.001120 -1.699045 13 H 13 1.443 1.100 -2.068602 -0.900321 -1.971657 14 H 14 1.443 1.100 -2.070599 0.896950 -1.971369 15 H 15 1.443 1.100 -0.586817 0.000061 -2.266186 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 262 RedAO= T NBF= 262 NBsUse= 262 1.00D-06 NBFU= 262 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00451 SCF Done: E(RwB97XD) = -1757.51992571 A.U. after 17 cycles Convg = 0.6034D-08 -V/T = 2.0014 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 -0.000001545 -0.000000421 0.000001871 2 6 -0.000001380 -0.000001489 0.000000137 3 6 0.000005041 0.000002901 -0.000004347 4 6 0.000003170 0.000000993 -0.000001782 5 6 -0.000000736 -0.000000917 0.000002341 6 6 0.000001130 0.000000788 -0.000001079 7 8 -0.000000398 0.000000519 0.000000602 8 8 -0.000003837 -0.000001012 0.000002418 9 8 0.000000255 0.000000414 0.000000119 10 8 -0.000000352 -0.000000452 -0.000000258 11 8 -0.000000332 -0.000000436 0.000000960 12 6 0.000000953 -0.000000487 -0.000001830 13 1 0.000000430 0.000001250 0.000000965 14 1 0.000000129 -0.000000403 -0.000001291 15 1 -0.000002526 -0.000001250 0.000001174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005041 RMS 0.000001697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002385 RMS 0.000000867 Search for a saddle point. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01421 0.00128 0.00241 0.01109 0.02224 Eigenvalues --- 0.02774 0.02877 0.03358 0.03898 0.04193 Eigenvalues --- 0.04876 0.05407 0.05454 0.06555 0.06687 Eigenvalues --- 0.07902 0.07982 0.08676 0.09520 0.09711 Eigenvalues --- 0.10796 0.11408 0.11627 0.12042 0.13168 Eigenvalues --- 0.14124 0.14651 0.16316 0.17173 0.20824 Eigenvalues --- 0.21944 0.34263 0.35126 0.35417 0.95265 Eigenvalues --- 1.15296 1.18328 1.19925 1.24443 Eigenvectors required to have negative eigenvalues: R9 A18 A14 A21 A10 1 -0.58032 -0.31378 -0.29189 -0.28244 0.19766 D5 D12 A13 D15 D8 1 -0.19753 0.19588 -0.19345 0.16455 -0.16227 RFO step: Lambda0=1.875927365D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015260 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.51569 0.00000 0.00000 0.00002 0.00002 3.51571 R2 3.45732 0.00000 0.00000 0.00001 0.00001 3.45732 R3 3.51543 0.00000 0.00000 0.00000 0.00000 3.51544 R4 3.51575 0.00000 0.00000 -0.00002 -0.00002 3.51573 R5 3.39789 0.00000 0.00000 0.00000 0.00000 3.39789 R6 4.33164 0.00000 0.00000 0.00002 0.00002 4.33166 R7 2.14441 0.00000 0.00000 0.00000 0.00000 2.14441 R8 2.22272 0.00000 0.00000 0.00000 0.00000 2.22272 R9 3.29867 0.00000 0.00000 -0.00001 -0.00001 3.29866 R10 2.14928 0.00000 0.00000 0.00000 0.00000 2.14928 R11 2.14440 0.00000 0.00000 0.00000 0.00000 2.14441 R12 2.15736 0.00000 0.00000 0.00000 0.00000 2.15736 R13 2.05508 0.00000 0.00000 0.00000 0.00000 2.05509 R14 2.05508 0.00000 0.00000 0.00000 0.00000 2.05509 R15 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 A1 1.55354 0.00000 0.00000 0.00003 0.00003 1.55357 A2 1.59955 0.00000 0.00000 0.00003 0.00003 1.59958 A3 1.54676 0.00000 0.00000 0.00001 0.00001 1.54677 A4 1.58198 0.00000 0.00000 0.00001 0.00001 1.58198 A5 2.68312 0.00000 0.00000 0.00000 0.00000 2.68312 A6 1.55359 0.00000 0.00000 -0.00002 -0.00002 1.55356 A7 1.85830 0.00000 0.00000 0.00000 0.00000 1.85831 A8 1.59963 0.00000 0.00000 -0.00004 -0.00004 1.59960 A9 1.74176 0.00000 0.00000 0.00000 0.00000 1.74176 A10 1.83611 0.00000 0.00000 0.00001 0.00001 1.83612 A11 1.54680 0.00000 0.00000 -0.00002 -0.00002 1.54678 A12 1.58196 0.00000 0.00000 0.00000 0.00000 1.58196 A13 2.70531 0.00000 0.00000 0.00000 0.00000 2.70530 A14 2.85025 0.00000 0.00000 -0.00001 -0.00001 2.85024 A15 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 A16 2.13171 0.00000 0.00000 0.00014 0.00014 2.13185 A17 2.13198 0.00000 0.00000 -0.00014 -0.00014 2.13184 A18 1.34055 0.00000 0.00000 0.00000 0.00000 1.34055 A19 1.75641 0.00000 0.00000 -0.00013 -0.00013 1.75629 A20 1.75615 0.00000 0.00000 0.00012 0.00012 1.75627 A21 2.24379 0.00000 0.00000 0.00000 0.00000 2.24379 A22 1.94512 0.00000 0.00000 0.00000 0.00000 1.94511 A23 1.87674 0.00000 0.00000 -0.00003 -0.00003 1.87670 A24 1.87665 0.00000 0.00000 0.00004 0.00004 1.87669 A25 3.10713 0.00000 0.00000 0.00001 0.00001 3.10714 A26 3.15787 0.00000 0.00000 0.00000 0.00000 3.15786 A27 3.12004 0.00000 0.00000 0.00000 0.00000 3.12004 A28 3.15784 0.00000 0.00000 0.00001 0.00001 3.15785 A29 3.13869 0.00000 0.00000 0.00001 0.00001 3.13871 A30 3.08130 0.00000 0.00000 -0.00001 -0.00001 3.08129 A31 3.16647 0.00000 0.00000 0.00001 0.00001 3.16648 A32 3.14162 0.00000 0.00000 -0.00003 -0.00003 3.14159 A33 3.11668 0.00000 0.00000 0.00002 0.00002 3.11669 A34 3.21169 0.00000 0.00000 0.00000 0.00000 3.21169 D1 1.54074 0.00000 0.00000 -0.00006 -0.00006 1.54069 D2 3.14155 0.00000 0.00000 0.00007 0.00007 -3.14156 D3 -1.54056 0.00000 0.00000 -0.00005 -0.00005 -1.54061 D4 0.00012 0.00000 0.00000 -0.00008 -0.00008 0.00005 D5 0.18654 0.00000 0.00000 0.00035 0.00035 0.18689 D6 2.88857 0.00000 0.00000 0.00034 0.00034 2.88891 D7 -1.60410 0.00000 0.00000 0.00041 0.00041 -1.60370 D8 1.79018 0.00000 0.00000 0.00039 0.00039 1.79056 D9 -1.79098 0.00000 0.00000 0.00038 0.00038 -1.79061 D10 -0.00047 0.00000 0.00000 0.00044 0.00044 -0.00003 D11 -2.88930 0.00000 0.00000 0.00035 0.00035 -2.88894 D12 -0.18727 0.00000 0.00000 0.00034 0.00034 -0.18693 D13 1.60325 0.00000 0.00000 0.00040 0.00040 1.60365 D14 -1.35135 0.00000 0.00000 0.00032 0.00032 -1.35103 D15 1.35068 0.00000 0.00000 0.00031 0.00031 1.35099 D16 3.14120 0.00000 0.00000 0.00037 0.00037 3.14157 D17 -0.99899 0.00000 0.00000 0.00030 0.00030 -0.99869 D18 0.99835 0.00000 0.00000 0.00030 0.00030 0.99864 D19 3.14107 0.00000 0.00000 0.00049 0.00049 3.14155 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000634 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-2.358061D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8604 -DE/DX = 0.0 ! ! R2 R(1,3) 1.8295 -DE/DX = 0.0 ! ! R3 R(1,4) 1.8603 -DE/DX = 0.0 ! ! R4 R(1,5) 1.8605 -DE/DX = 0.0 ! ! R5 R(1,6) 1.7981 -DE/DX = 0.0 ! ! R6 R(1,12) 2.2922 -DE/DX = 0.0 ! ! R7 R(2,7) 1.1348 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1762 -DE/DX = 0.0 ! ! R9 R(3,12) 1.7456 -DE/DX = 0.0 ! ! R10 R(4,11) 1.1374 -DE/DX = 0.0 ! ! R11 R(5,10) 1.1348 -DE/DX = 0.0 ! ! R12 R(6,9) 1.1416 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0875 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0875 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,3) 89.0113 -DE/DX = 0.0 ! ! A2 A(2,1,4) 91.6476 -DE/DX = 0.0 ! ! A3 A(2,1,6) 88.6227 -DE/DX = 0.0 ! ! A4 A(2,1,12) 90.6405 -DE/DX = 0.0 ! ! A5 A(3,1,4) 153.7313 -DE/DX = 0.0 ! ! A6 A(3,1,5) 89.0139 -DE/DX = 0.0 ! ! A7 A(3,1,6) 106.4729 -DE/DX = 0.0 ! ! A8 A(4,1,5) 91.6521 -DE/DX = 0.0 ! ! A9 A(4,1,6) 99.7958 -DE/DX = 0.0 ! ! A10 A(4,1,12) 105.2016 -DE/DX = 0.0 ! ! A11 A(5,1,6) 88.6252 -DE/DX = 0.0 ! ! A12 A(5,1,12) 90.6395 -DE/DX = 0.0 ! ! A13 A(6,1,12) 155.0027 -DE/DX = 0.0 ! ! A14 A(1,3,8) 163.307 -DE/DX = 0.0 ! ! A15 A(8,3,12) 116.9746 -DE/DX = 0.0 ! ! A16 A(1,12,13) 122.1381 -DE/DX = 0.0 ! ! A17 A(1,12,14) 122.1535 -DE/DX = 0.0 ! ! A18 A(1,12,15) 76.808 -DE/DX = 0.0 ! ! A19 A(3,12,13) 100.635 -DE/DX = 0.0 ! ! A20 A(3,12,14) 100.6199 -DE/DX = 0.0 ! ! A21 A(3,12,15) 128.5599 -DE/DX = 0.0 ! ! A22 A(13,12,14) 111.447 -DE/DX = 0.0 ! ! A23 A(13,12,15) 107.5291 -DE/DX = 0.0 ! ! A24 A(14,12,15) 107.5244 -DE/DX = 0.0 ! ! A25 L(2,1,5,3,-1) 178.0252 -DE/DX = 0.0 ! ! A26 L(1,2,7,13,-1) 180.9324 -DE/DX = 0.0 ! ! A27 L(1,4,11,15,-1) 178.7649 -DE/DX = 0.0 ! ! A28 L(1,5,10,14,-1) 180.931 -DE/DX = 0.0 ! ! A29 L(1,6,9,7,-1) 179.8338 -DE/DX = 0.0 ! ! A30 L(2,1,5,3,-2) 176.5454 -DE/DX = 0.0 ! ! A31 L(1,2,7,13,-2) 181.4256 -DE/DX = 0.0 ! ! A32 L(1,4,11,15,-2) 180.0013 -DE/DX = 0.0 ! ! A33 L(1,5,10,14,-2) 178.5725 -DE/DX = 0.0 ! ! A34 L(1,6,9,7,-2) 184.0163 -DE/DX = 0.0 ! ! D1 D(2,1,3,8) 88.2781 -DE/DX = 0.0 ! ! D2 D(4,1,3,8) -180.0023 -DE/DX = 0.0 ! ! D3 D(5,1,3,8) -88.2674 -DE/DX = 0.0 ! ! D4 D(6,1,3,8) 0.007 -DE/DX = 0.0 ! ! D5 D(2,1,12,13) 10.6879 -DE/DX = 0.0 ! ! D6 D(2,1,12,14) 165.5027 -DE/DX = 0.0 ! ! D7 D(2,1,12,15) -91.9083 -DE/DX = 0.0 ! ! D8 D(4,1,12,13) 102.5696 -DE/DX = 0.0 ! ! D9 D(4,1,12,14) -102.6157 -DE/DX = 0.0 ! ! D10 D(4,1,12,15) -0.0266 -DE/DX = 0.0 ! ! D11 D(5,1,12,13) -165.5445 -DE/DX = 0.0 ! ! D12 D(5,1,12,14) -10.7297 -DE/DX = 0.0 ! ! D13 D(5,1,12,15) 91.8593 -DE/DX = 0.0 ! ! D14 D(6,1,12,13) -77.4264 -DE/DX = 0.0 ! ! D15 D(6,1,12,14) 77.3883 -DE/DX = 0.0 ! ! D16 D(6,1,12,15) 179.9774 -DE/DX = 0.0 ! ! D17 D(8,3,12,13) -57.238 -DE/DX = 0.0 ! ! D18 D(8,3,12,14) 57.201 -DE/DX = 0.0 ! ! D19 D(8,3,12,15) 179.9699 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.587789 -0.074199 -0.013204 2 6 0 -0.845116 -0.552213 1.072827 3 6 0 0.183721 1.685519 0.282284 4 6 0 0.478859 -1.675685 -0.953442 5 6 0 2.071562 0.465080 -0.997524 6 6 0 1.699905 -0.571032 1.309471 7 8 0 -1.700710 -0.837998 1.761297 8 8 0 0.130769 2.767924 0.739527 9 8 0 2.401363 -0.821675 2.174597 10 8 0 2.992595 0.798992 -1.570154 11 8 0 0.397122 -2.644070 -1.544307 12 6 0 -0.743070 1.392243 -1.167579 13 1 0 -1.740135 1.660438 -0.826116 14 1 0 -0.330459 2.152704 -1.826453 15 1 0 -0.830308 0.468519 -1.745173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.860424 0.000000 3 C 1.829533 2.586679 0.000000 4 C 1.860288 2.668495 3.593302 0.000000 5 C 1.860454 3.718636 2.586760 2.668619 0.000000 6 C 1.798087 2.556069 2.906192 2.798569 2.556147 7 O 2.994907 1.134771 3.479468 3.580789 4.851716 8 O 2.975421 3.476599 1.176212 4.767911 3.476653 9 O 2.938409 3.438915 3.845102 3.769613 3.439020 10 O 2.994937 4.851714 3.479544 3.580954 1.134770 11 O 2.997476 3.573291 4.703968 1.137352 3.573449 12 C 2.292208 2.968289 1.745581 3.309252 2.968283 13 H 3.014800 3.050060 2.220450 4.008723 3.998411 14 H 3.014987 3.998409 2.220228 4.009203 3.050394 15 H 2.303314 2.997205 2.572921 2.634078 2.996638 6 7 8 9 10 6 C 0.000000 7 O 3.440872 0.000000 8 O 3.733048 4.171450 0.000000 9 O 1.141625 4.122874 4.483329 0.000000 10 O 3.440967 5.983762 4.171495 4.123017 0.000000 11 O 3.760157 4.311590 5.880180 4.600908 4.311823 12 C 3.994791 3.803861 2.508614 5.095001 3.803841 13 H 4.623209 3.597004 2.679187 5.684819 4.867691 14 H 4.623325 4.867631 2.678709 5.684908 3.597348 15 H 4.100426 3.841864 3.519185 5.241459 3.841149 11 12 13 14 15 11 O 0.000000 12 C 4.211149 0.000000 13 H 4.859264 1.087504 0.000000 14 H 4.859837 1.087504 1.797272 0.000000 15 H 3.351886 1.092928 1.758728 1.758674 0.000000 Stoichiometry C6H3MnO5 Framework group C1[X(C6H3MnO5)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.084175 0.000087 -0.062774 2 6 0 0.056514 -1.859238 -0.005132 3 6 0 -1.742882 -0.001371 0.032386 4 6 0 1.707265 0.001280 -0.971755 5 6 0 0.053634 1.859396 -0.005095 6 6 0 0.683039 0.000495 1.632655 7 8 0 0.035607 -2.991820 0.062150 8 8 0 -2.850427 -0.002226 0.428388 9 8 0 0.996831 0.000683 2.730308 10 8 0 0.030936 2.991940 0.062218 11 8 0 2.687389 0.001983 -1.548754 12 6 0 -1.521077 -0.001120 -1.699045 13 1 0 -2.068602 -0.900321 -1.971657 14 1 0 -2.070599 0.896950 -1.971369 15 1 0 -0.586817 0.000061 -2.266186 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8126222 0.8057565 0.6763655 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -235.68496 -27.46210 -23.53320 -23.53051 -23.52705 Alpha occ. eigenvalues -- -19.34517 -19.34516 -19.33730 -19.32495 -19.26607 Alpha occ. eigenvalues -- -10.42271 -10.42270 -10.41473 -10.40941 -10.39354 Alpha occ. eigenvalues -- -10.30038 -3.27668 -2.13699 -2.13364 -2.12430 Alpha occ. eigenvalues -- -1.26647 -1.26630 -1.25788 -1.24629 -1.18637 Alpha occ. eigenvalues -- -0.83263 -0.70765 -0.67611 -0.66885 -0.66215 Alpha occ. eigenvalues -- -0.64672 -0.59736 -0.58356 -0.58009 -0.57347 Alpha occ. eigenvalues -- -0.57243 -0.57043 -0.56537 -0.55066 -0.55051 Alpha occ. eigenvalues -- -0.54646 -0.53935 -0.53829 -0.52691 -0.51360 Alpha occ. eigenvalues -- -0.49914 -0.48169 -0.47888 -0.34863 -0.34219 Alpha occ. eigenvalues -- -0.32726 -0.31202 Alpha virt. eigenvalues -- 0.00536 0.03914 0.04620 0.05528 0.05747 Alpha virt. eigenvalues -- 0.05914 0.07169 0.08305 0.09879 0.10351 Alpha virt. eigenvalues -- 0.10712 0.11422 0.16771 0.17840 0.19522 Alpha virt. eigenvalues -- 0.24217 0.28388 0.29122 0.32239 0.36593 Alpha virt. eigenvalues -- 0.37506 0.40725 0.42595 0.44341 0.47755 Alpha virt. eigenvalues -- 0.48151 0.52055 0.54415 0.55260 0.55500 Alpha virt. eigenvalues -- 0.57441 0.59081 0.62643 0.63391 0.65510 Alpha virt. eigenvalues -- 0.66407 0.66680 0.68813 0.70992 0.71898 Alpha virt. eigenvalues -- 0.73372 0.74117 0.74390 0.74480 0.76419 Alpha virt. eigenvalues -- 0.77043 0.77876 0.77968 0.78163 0.80665 Alpha virt. eigenvalues -- 0.81688 0.86706 0.90586 0.90893 0.93446 Alpha virt. eigenvalues -- 0.94586 0.94948 0.97452 0.99450 0.99578 Alpha virt. eigenvalues -- 1.02096 1.04832 1.06710 1.09110 1.10453 Alpha virt. eigenvalues -- 1.12386 1.14063 1.14863 1.24029 1.30364 Alpha virt. eigenvalues -- 1.31449 1.33509 1.33605 1.35167 1.35975 Alpha virt. eigenvalues -- 1.37442 1.39108 1.41899 1.46546 1.47777 Alpha virt. eigenvalues -- 1.47787 1.47983 1.50374 1.52990 1.53090 Alpha virt. eigenvalues -- 1.54726 1.55489 1.56136 1.56587 1.59135 Alpha virt. eigenvalues -- 1.61855 1.63781 1.65731 1.66407 1.67696 Alpha virt. eigenvalues -- 1.68937 1.69255 1.80578 1.83649 1.83742 Alpha virt. eigenvalues -- 1.86092 1.89326 1.92953 1.95920 1.96009 Alpha virt. eigenvalues -- 2.15083 2.20454 2.25636 2.33734 2.42633 Alpha virt. eigenvalues -- 2.43654 2.48110 2.52794 2.53158 2.59367 Alpha virt. eigenvalues -- 2.60076 2.62520 2.63021 2.65551 2.69196 Alpha virt. eigenvalues -- 2.72196 2.73263 2.74947 2.76256 2.77018 Alpha virt. eigenvalues -- 2.80636 2.81166 2.84218 2.86619 2.86754 Alpha virt. eigenvalues -- 2.86906 2.87548 2.87733 2.87896 2.88846 Alpha virt. eigenvalues -- 2.88905 2.91211 2.93350 2.93817 2.98364 Alpha virt. eigenvalues -- 3.01594 3.03433 3.07669 3.11162 3.12600 Alpha virt. eigenvalues -- 3.15010 3.26667 3.41714 3.42027 3.42510 Alpha virt. eigenvalues -- 3.43610 3.43897 3.44999 3.45897 3.46957 Alpha virt. eigenvalues -- 3.48486 3.48610 3.50236 3.52739 3.55846 Alpha virt. eigenvalues -- 3.61511 3.69781 3.70486 3.73777 3.76278 Alpha virt. eigenvalues -- 3.76800 3.78149 3.85226 3.89129 3.98631 Alpha virt. eigenvalues -- 4.93505 4.95368 4.95540 4.98098 4.98772 Alpha virt. eigenvalues -- 5.00144 5.01239 5.03707 5.06484 5.08660 Alpha virt. eigenvalues -- 5.51477 5.55920 5.56517 5.60850 5.62013 Alpha virt. eigenvalues -- 5.63573 5.64044 5.65132 5.93024 6.13931 Alpha virt. eigenvalues -- 7.82134 7.83617 7.88040 23.82559 23.88046 Alpha virt. eigenvalues -- 23.91735 23.99711 24.03869 24.07576 24.15019 Alpha virt. eigenvalues -- 31.20003 31.21305 31.25052 50.04997 50.07321 Alpha virt. eigenvalues -- 50.07963 50.10079 50.13503 134.72076 714.11075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mn 23.427125 0.167999 0.137985 0.180458 0.168018 0.128072 2 C 0.167999 5.206734 -0.004598 -0.008426 -0.024738 -0.007971 3 C 0.137985 -0.004598 5.372789 -0.032879 -0.004596 0.029364 4 C 0.180458 -0.008426 -0.032879 5.230698 -0.008421 -0.002282 5 C 0.168018 -0.024738 -0.004596 -0.008421 5.206704 -0.007967 6 C 0.128072 -0.007971 0.029364 -0.002282 -0.007967 5.262849 7 O -0.009319 0.607687 -0.002462 -0.002146 0.000162 -0.002457 8 O -0.010268 -0.003494 0.568376 0.000215 -0.003494 -0.002876 9 O -0.008041 -0.002957 -0.001949 -0.001476 -0.002956 0.592544 10 O -0.009319 0.000162 -0.002462 -0.002146 0.607685 -0.002457 11 O -0.011606 -0.002134 0.000348 0.595160 -0.002134 -0.001333 12 C 0.100842 -0.015743 -0.045571 0.008177 -0.015749 -0.015776 13 H -0.007543 -0.006226 -0.008788 -0.000325 0.002124 0.000454 14 H -0.007540 0.002124 -0.008789 -0.000324 -0.006222 0.000454 15 H 0.012807 -0.003965 -0.005015 -0.006801 -0.003966 -0.000916 7 8 9 10 11 12 1 Mn -0.009319 -0.010268 -0.008041 -0.009319 -0.011606 0.100842 2 C 0.607687 -0.003494 -0.002957 0.000162 -0.002134 -0.015743 3 C -0.002462 0.568376 -0.001949 -0.002462 0.000348 -0.045571 4 C -0.002146 0.000215 -0.001476 -0.002146 0.595160 0.008177 5 C 0.000162 -0.003494 -0.002956 0.607685 -0.002134 -0.015749 6 C -0.002457 -0.002876 0.592544 -0.002457 -0.001333 -0.015776 7 O 7.571452 0.000101 0.000095 0.000000 0.000057 -0.001075 8 O 0.000101 7.802661 0.000052 0.000101 0.000000 -0.057027 9 O 0.000095 0.000052 7.624298 0.000095 0.000018 0.000045 10 O 0.000000 0.000101 0.000095 7.571447 0.000057 -0.001074 11 O 0.000057 0.000000 0.000018 0.000057 7.596207 -0.000430 12 C -0.001075 -0.057027 0.000045 -0.001074 -0.000430 5.487090 13 H 0.001381 0.001712 -0.000002 -0.000052 0.000014 0.377393 14 H -0.000052 0.001713 -0.000002 0.001380 0.000014 0.377399 15 H -0.000031 0.002541 -0.000003 -0.000031 -0.000047 0.339593 13 14 15 1 Mn -0.007543 -0.007540 0.012807 2 C -0.006226 0.002124 -0.003965 3 C -0.008788 -0.008789 -0.005015 4 C -0.000325 -0.000324 -0.006801 5 C 0.002124 -0.006222 -0.003966 6 C 0.000454 0.000454 -0.000916 7 O 0.001381 -0.000052 -0.000031 8 O 0.001712 0.001713 0.002541 9 O -0.000002 -0.000002 -0.000003 10 O -0.000052 0.001380 -0.000031 11 O 0.000014 0.000014 -0.000047 12 C 0.377393 0.377399 0.339593 13 H 0.500421 -0.023448 -0.014446 14 H -0.023448 0.500412 -0.014449 15 H -0.014446 -0.014449 0.530739 Mulliken atomic charges: 1 1 Mn 0.740330 2 C 0.095546 3 C 0.008247 4 C 0.050519 5 C 0.095550 6 C 0.030297 7 O -0.163393 8 O -0.300314 9 O -0.199762 10 O -0.163387 11 O -0.174191 12 C -0.538092 13 H 0.177329 14 H 0.177330 15 H 0.163991 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn 0.740330 2 C 0.095546 3 C 0.008247 4 C 0.050519 5 C 0.095550 6 C 0.030297 7 O -0.163393 8 O -0.300314 9 O -0.199762 10 O -0.163387 11 O -0.174191 12 C -0.019442 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2002.7010 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5878 Y= 0.0016 Z= -2.8348 Tot= 3.2491 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.5705 YY= -77.3539 ZZ= -76.6536 XY= -0.0064 XZ= 4.2393 YZ= 0.0030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7112 YY= 2.5054 ZZ= 3.2057 XY= -0.0064 XZ= 4.2393 YZ= 0.0030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.3581 YYY= 0.0015 ZZZ= -12.5013 XYY= 0.8043 XXY= 0.0219 XXZ= -2.8269 XZZ= -7.4907 YZZ= -0.0046 YYZ= -0.2574 XYZ= -0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.7705 YYYY= -942.1097 ZZZZ= -691.8009 XXXY= -0.1573 XXXZ= 38.4425 YYYX= 0.0989 YYYZ= 0.0006 ZZZX= -22.1603 ZZZY= -0.0154 XXYY= -276.1873 XXZZ= -274.7620 YYZZ= -237.0084 XXYZ= 0.0276 YYXZ= 0.0945 ZZXY= -0.0239 N-N= 9.400468938678D+02 E-N=-6.039373159701D+03 KE= 1.755102844595D+03 1\1\GINC-CX1-1-10-3\FTS\RwB97XD\6-311G(d,p)\C6H3Mn1O5\RZEPA\27-Sep-201 2\0\\# opt(calcfc,ts,noeigentest) freq wb97xd/6-311g(d,p) scrf=(cpcm,s olvent=dichloromethane) # integral=grid=ultrafine scf=(fermi,maxcycles =512,vshift=400)\\Title Card Required\\0,1\Mn,0.587788868,-0.074198838 7,-0.0132044834\C,-0.8451158725,-0.5522125,1.0728271632\C,0.1837205475 ,1.6855191404,0.2822835859\C,0.4788589083,-1.6756852567,-0.953441912\C ,2.0715623126,0.4650803949,-0.997524078\C,1.6999053172,-0.5710317405,1 .3094714673\O,-1.700710035,-0.8379978072,1.7612967951\O,0.1307688442,2 .7679235398,0.739527317\O,2.4013633517,-0.8216748163,2.1745970834\O,2. 9925949764,0.7989918512,-1.5701535719\O,0.397122149,-2.6440695813,-1.5 443067987\C,-0.7430697229,1.3922428959,-1.1675790529\H,-1.7401345964,1 .6604378656,-0.82611552\H,-0.3304585332,2.1527039734,-1.8264530335\H,- 0.830307515,0.4685188795,-1.7451729617\\Version=EM64L-G09RevC.01\State =1-A\HF=-1757.5199257\RMSD=6.034e-09\RMSF=1.697e-06\Dipole=-0.4761279, -0.6517747,-0.9912396\Quadrupole=2.5429605,-4.0552455,1.512285,-0.1965 927,0.8618636,-3.1848001\PG=C01 [X(C6H3Mn1O5)]\\@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 2 hours 26 minutes 12.5 seconds. File lengths (MBytes): RWF= 162 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Thu Sep 27 07:15:25 2012. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311G(d,p) Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=9,74=-58,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,7=512,10=400,22=13,53=9,98=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Mn,0,0.587788868,-0.0741988387,-0.0132044834 C,0,-0.8451158725,-0.5522125,1.0728271632 C,0,0.1837205475,1.6855191404,0.2822835859 C,0,0.4788589083,-1.6756852567,-0.953441912 C,0,2.0715623126,0.4650803949,-0.997524078 C,0,1.6999053172,-0.5710317405,1.3094714673 O,0,-1.700710035,-0.8379978072,1.7612967951 O,0,0.1307688442,2.7679235398,0.739527317 O,0,2.4013633517,-0.8216748163,2.1745970834 O,0,2.9925949764,0.7989918512,-1.5701535719 O,0,0.397122149,-2.6440695813,-1.5443067987 C,0,-0.7430697229,1.3922428959,-1.1675790529 H,0,-1.7401345964,1.6604378656,-0.82611552 H,0,-0.3304585332,2.1527039734,-1.8264530335 H,0,-0.830307515,0.4685188795,-1.7451729617 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8604 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.8295 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.8603 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.8605 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.7981 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.2922 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.1348 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.1762 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.7456 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.1374 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.1348 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.1416 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0875 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0875 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0929 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 89.0113 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 91.6476 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 88.6227 calculate D2E/DX2 analytically ! ! A4 A(2,1,12) 90.6405 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 153.7313 calculate D2E/DX2 analytically ! ! A6 A(3,1,5) 89.0139 calculate D2E/DX2 analytically ! ! A7 A(3,1,6) 106.4729 calculate D2E/DX2 analytically ! ! A8 A(4,1,5) 91.6521 calculate D2E/DX2 analytically ! ! A9 A(4,1,6) 99.7958 calculate D2E/DX2 analytically ! ! A10 A(4,1,12) 105.2016 calculate D2E/DX2 analytically ! ! A11 A(5,1,6) 88.6252 calculate D2E/DX2 analytically ! ! A12 A(5,1,12) 90.6395 calculate D2E/DX2 analytically ! ! A13 A(6,1,12) 155.0027 calculate D2E/DX2 analytically ! ! A14 A(1,3,8) 163.307 calculate D2E/DX2 analytically ! ! A15 A(8,3,12) 116.9746 calculate D2E/DX2 analytically ! ! A16 A(1,12,13) 122.1381 calculate D2E/DX2 analytically ! ! A17 A(1,12,14) 122.1535 calculate D2E/DX2 analytically ! ! A18 A(1,12,15) 76.808 calculate D2E/DX2 analytically ! ! A19 A(3,12,13) 100.635 calculate D2E/DX2 analytically ! ! A20 A(3,12,14) 100.6199 calculate D2E/DX2 analytically ! ! A21 A(3,12,15) 128.5599 calculate D2E/DX2 analytically ! ! A22 A(13,12,14) 111.447 calculate D2E/DX2 analytically ! ! A23 A(13,12,15) 107.5291 calculate D2E/DX2 analytically ! ! A24 A(14,12,15) 107.5244 calculate D2E/DX2 analytically ! ! A25 L(2,1,5,3,-1) 178.0252 calculate D2E/DX2 analytically ! ! A26 L(1,2,7,13,-1) 180.9324 calculate D2E/DX2 analytically ! ! A27 L(1,4,11,15,-1) 178.7649 calculate D2E/DX2 analytically ! ! A28 L(1,5,10,14,-1) 180.931 calculate D2E/DX2 analytically ! ! A29 L(1,6,9,7,-1) 179.8338 calculate D2E/DX2 analytically ! ! A30 L(2,1,5,3,-2) 176.5454 calculate D2E/DX2 analytically ! ! A31 L(1,2,7,13,-2) 181.4256 calculate D2E/DX2 analytically ! ! A32 L(1,4,11,15,-2) 180.0013 calculate D2E/DX2 analytically ! ! A33 L(1,5,10,14,-2) 178.5725 calculate D2E/DX2 analytically ! ! A34 L(1,6,9,7,-2) 184.0163 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,8) 88.2781 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,8) 179.9977 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,8) -88.2674 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,8) 0.007 calculate D2E/DX2 analytically ! ! D5 D(2,1,12,13) 10.6879 calculate D2E/DX2 analytically ! ! D6 D(2,1,12,14) 165.5027 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,15) -91.9083 calculate D2E/DX2 analytically ! ! D8 D(4,1,12,13) 102.5696 calculate D2E/DX2 analytically ! ! D9 D(4,1,12,14) -102.6157 calculate D2E/DX2 analytically ! ! D10 D(4,1,12,15) -0.0266 calculate D2E/DX2 analytically ! ! D11 D(5,1,12,13) -165.5445 calculate D2E/DX2 analytically ! ! D12 D(5,1,12,14) -10.7297 calculate D2E/DX2 analytically ! ! D13 D(5,1,12,15) 91.8593 calculate D2E/DX2 analytically ! ! D14 D(6,1,12,13) -77.4264 calculate D2E/DX2 analytically ! ! D15 D(6,1,12,14) 77.3883 calculate D2E/DX2 analytically ! ! D16 D(6,1,12,15) 179.9774 calculate D2E/DX2 analytically ! ! D17 D(8,3,12,13) -57.238 calculate D2E/DX2 analytically ! ! D18 D(8,3,12,14) 57.201 calculate D2E/DX2 analytically ! ! D19 D(8,3,12,15) 179.9699 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.587789 -0.074199 -0.013204 2 6 0 -0.845116 -0.552213 1.072827 3 6 0 0.183721 1.685519 0.282284 4 6 0 0.478859 -1.675685 -0.953442 5 6 0 2.071562 0.465080 -0.997524 6 6 0 1.699905 -0.571032 1.309471 7 8 0 -1.700710 -0.837998 1.761297 8 8 0 0.130769 2.767924 0.739527 9 8 0 2.401363 -0.821675 2.174597 10 8 0 2.992595 0.798992 -1.570154 11 8 0 0.397122 -2.644070 -1.544307 12 6 0 -0.743070 1.392243 -1.167579 13 1 0 -1.740135 1.660438 -0.826116 14 1 0 -0.330459 2.152704 -1.826453 15 1 0 -0.830308 0.468519 -1.745173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.860424 0.000000 3 C 1.829533 2.586679 0.000000 4 C 1.860288 2.668495 3.593302 0.000000 5 C 1.860454 3.718636 2.586760 2.668619 0.000000 6 C 1.798087 2.556069 2.906192 2.798569 2.556147 7 O 2.994907 1.134771 3.479468 3.580789 4.851716 8 O 2.975421 3.476599 1.176212 4.767911 3.476653 9 O 2.938409 3.438915 3.845102 3.769613 3.439020 10 O 2.994937 4.851714 3.479544 3.580954 1.134770 11 O 2.997476 3.573291 4.703968 1.137352 3.573449 12 C 2.292208 2.968289 1.745581 3.309252 2.968283 13 H 3.014800 3.050060 2.220450 4.008723 3.998411 14 H 3.014987 3.998409 2.220228 4.009203 3.050394 15 H 2.303314 2.997205 2.572921 2.634078 2.996638 6 7 8 9 10 6 C 0.000000 7 O 3.440872 0.000000 8 O 3.733048 4.171450 0.000000 9 O 1.141625 4.122874 4.483329 0.000000 10 O 3.440967 5.983762 4.171495 4.123017 0.000000 11 O 3.760157 4.311590 5.880180 4.600908 4.311823 12 C 3.994791 3.803861 2.508614 5.095001 3.803841 13 H 4.623209 3.597004 2.679187 5.684819 4.867691 14 H 4.623325 4.867631 2.678709 5.684908 3.597348 15 H 4.100426 3.841864 3.519185 5.241459 3.841149 11 12 13 14 15 11 O 0.000000 12 C 4.211149 0.000000 13 H 4.859264 1.087504 0.000000 14 H 4.859837 1.087504 1.797272 0.000000 15 H 3.351886 1.092928 1.758728 1.758674 0.000000 Stoichiometry C6H3MnO5 Framework group C1[X(C6H3MnO5)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.084175 0.000087 -0.062774 2 6 0 0.056514 -1.859238 -0.005132 3 6 0 -1.742882 -0.001371 0.032386 4 6 0 1.707265 0.001280 -0.971755 5 6 0 0.053634 1.859396 -0.005095 6 6 0 0.683039 0.000495 1.632655 7 8 0 0.035607 -2.991820 0.062150 8 8 0 -2.850427 -0.002226 0.428388 9 8 0 0.996831 0.000683 2.730308 10 8 0 0.030936 2.991940 0.062218 11 8 0 2.687389 0.001983 -1.548754 12 6 0 -1.521077 -0.001120 -1.699045 13 1 0 -2.068602 -0.900321 -1.971657 14 1 0 -2.070599 0.896950 -1.971369 15 1 0 -0.586817 0.000061 -2.266186 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8126222 0.8057565 0.6763655 Standard basis: 6-311G(d,p) (5D, 7F) There are 262 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 262 basis functions, 457 primitive gaussians, 279 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 940.0568387199 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 940.0468938678 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Mn 1 1.480 1.100 0.084175 0.000087 -0.062774 2 C 2 1.925 1.100 0.056514 -1.859238 -0.005132 3 C 3 1.925 1.100 -1.742882 -0.001371 0.032386 4 C 4 1.925 1.100 1.707265 0.001280 -0.971755 5 C 5 1.925 1.100 0.053634 1.859396 -0.005095 6 C 6 1.925 1.100 0.683039 0.000495 1.632655 7 O 7 1.750 1.100 0.035607 -2.991820 0.062150 8 O 8 1.750 1.100 -2.850427 -0.002226 0.428388 9 O 9 1.750 1.100 0.996831 0.000683 2.730308 10 O 10 1.750 1.100 0.030936 2.991940 0.062218 11 O 11 1.750 1.100 2.687389 0.001983 -1.548754 12 C 12 1.925 1.100 -1.521077 -0.001120 -1.699045 13 H 13 1.443 1.100 -2.068602 -0.900321 -1.971657 14 H 14 1.443 1.100 -2.070599 0.896950 -1.971369 15 H 15 1.443 1.100 -0.586817 0.000061 -2.266186 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 262 RedAO= T NBF= 262 NBsUse= 262 1.00D-06 NBFU= 262 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00451 SCF Done: E(RwB97XD) = -1757.51992571 A.U. after 1 cycles Convg = 0.1568D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 262 NBasis= 262 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 262 NOA= 52 NOB= 52 NVA= 210 NVB= 210 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.27D-14 2.08D-09 XBig12= 6.67D+01 3.22D+00. AX will form 45 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 45 vectors produced by pass 1 Test12= 2.27D-14 2.08D-09 XBig12= 1.13D+01 7.18D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 45 vectors produced by pass 2 Test12= 2.27D-14 2.08D-09 XBig12= 4.80D-01 1.21D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 45 vectors produced by pass 3 Test12= 2.27D-14 2.08D-09 XBig12= 1.27D-02 4.46D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 45 vectors produced by pass 4 Test12= 2.27D-14 2.08D-09 XBig12= 2.23D-04 3.24D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 45 vectors produced by pass 5 Test12= 2.27D-14 2.08D-09 XBig12= 2.28D-06 2.69D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 45 vectors produced by pass 6 Test12= 2.27D-14 2.08D-09 XBig12= 2.15D-08 2.85D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 40 vectors produced by pass 7 Test12= 2.27D-14 2.08D-09 XBig12= 1.77D-10 2.26D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 15 vectors produced by pass 8 Test12= 2.27D-14 2.08D-09 XBig12= 1.45D-12 2.02D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 2.27D-14 2.08D-09 XBig12= 1.11D-14 1.64D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 373 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 137.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -235.68496 -27.46210 -23.53320 -23.53051 -23.52705 Alpha occ. eigenvalues -- -19.34517 -19.34516 -19.33730 -19.32495 -19.26607 Alpha occ. eigenvalues -- -10.42271 -10.42270 -10.41473 -10.40941 -10.39354 Alpha occ. eigenvalues -- -10.30038 -3.27668 -2.13699 -2.13364 -2.12430 Alpha occ. eigenvalues -- -1.26647 -1.26630 -1.25788 -1.24629 -1.18637 Alpha occ. eigenvalues -- -0.83263 -0.70765 -0.67611 -0.66885 -0.66215 Alpha occ. eigenvalues -- -0.64672 -0.59736 -0.58356 -0.58009 -0.57347 Alpha occ. eigenvalues -- -0.57243 -0.57043 -0.56537 -0.55066 -0.55051 Alpha occ. eigenvalues -- -0.54646 -0.53935 -0.53829 -0.52691 -0.51360 Alpha occ. eigenvalues -- -0.49914 -0.48169 -0.47888 -0.34863 -0.34219 Alpha occ. eigenvalues -- -0.32726 -0.31202 Alpha virt. eigenvalues -- 0.00536 0.03914 0.04620 0.05528 0.05747 Alpha virt. eigenvalues -- 0.05914 0.07169 0.08305 0.09879 0.10351 Alpha virt. eigenvalues -- 0.10712 0.11422 0.16771 0.17840 0.19522 Alpha virt. eigenvalues -- 0.24217 0.28388 0.29122 0.32239 0.36593 Alpha virt. eigenvalues -- 0.37506 0.40725 0.42595 0.44341 0.47755 Alpha virt. eigenvalues -- 0.48151 0.52055 0.54415 0.55260 0.55500 Alpha virt. eigenvalues -- 0.57441 0.59081 0.62643 0.63391 0.65510 Alpha virt. eigenvalues -- 0.66407 0.66680 0.68813 0.70992 0.71898 Alpha virt. eigenvalues -- 0.73372 0.74117 0.74390 0.74480 0.76419 Alpha virt. eigenvalues -- 0.77043 0.77876 0.77968 0.78163 0.80665 Alpha virt. eigenvalues -- 0.81688 0.86706 0.90586 0.90893 0.93446 Alpha virt. eigenvalues -- 0.94586 0.94948 0.97452 0.99450 0.99578 Alpha virt. eigenvalues -- 1.02096 1.04832 1.06710 1.09110 1.10453 Alpha virt. eigenvalues -- 1.12386 1.14063 1.14863 1.24029 1.30364 Alpha virt. eigenvalues -- 1.31449 1.33509 1.33605 1.35167 1.35975 Alpha virt. eigenvalues -- 1.37442 1.39108 1.41899 1.46546 1.47777 Alpha virt. eigenvalues -- 1.47787 1.47983 1.50374 1.52990 1.53090 Alpha virt. eigenvalues -- 1.54726 1.55489 1.56136 1.56587 1.59135 Alpha virt. eigenvalues -- 1.61855 1.63781 1.65731 1.66407 1.67696 Alpha virt. eigenvalues -- 1.68937 1.69255 1.80578 1.83649 1.83742 Alpha virt. eigenvalues -- 1.86092 1.89326 1.92953 1.95920 1.96009 Alpha virt. eigenvalues -- 2.15083 2.20454 2.25636 2.33734 2.42633 Alpha virt. eigenvalues -- 2.43654 2.48110 2.52794 2.53158 2.59367 Alpha virt. eigenvalues -- 2.60076 2.62520 2.63021 2.65551 2.69196 Alpha virt. eigenvalues -- 2.72196 2.73263 2.74947 2.76256 2.77018 Alpha virt. eigenvalues -- 2.80636 2.81166 2.84218 2.86619 2.86754 Alpha virt. eigenvalues -- 2.86906 2.87548 2.87733 2.87896 2.88846 Alpha virt. eigenvalues -- 2.88905 2.91211 2.93350 2.93817 2.98364 Alpha virt. eigenvalues -- 3.01594 3.03433 3.07669 3.11162 3.12600 Alpha virt. eigenvalues -- 3.15010 3.26667 3.41714 3.42027 3.42510 Alpha virt. eigenvalues -- 3.43610 3.43897 3.44999 3.45897 3.46957 Alpha virt. eigenvalues -- 3.48486 3.48610 3.50236 3.52739 3.55846 Alpha virt. eigenvalues -- 3.61511 3.69781 3.70486 3.73777 3.76278 Alpha virt. eigenvalues -- 3.76800 3.78149 3.85226 3.89129 3.98631 Alpha virt. eigenvalues -- 4.93505 4.95368 4.95540 4.98098 4.98772 Alpha virt. eigenvalues -- 5.00144 5.01239 5.03707 5.06484 5.08660 Alpha virt. eigenvalues -- 5.51477 5.55920 5.56517 5.60850 5.62013 Alpha virt. eigenvalues -- 5.63573 5.64044 5.65132 5.93024 6.13931 Alpha virt. eigenvalues -- 7.82134 7.83617 7.88040 23.82559 23.88046 Alpha virt. eigenvalues -- 23.91735 23.99711 24.03869 24.07576 24.15019 Alpha virt. eigenvalues -- 31.20003 31.21305 31.25052 50.04997 50.07321 Alpha virt. eigenvalues -- 50.07963 50.10079 50.13503 134.72076 714.11075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mn 23.427125 0.167999 0.137985 0.180458 0.168018 0.128072 2 C 0.167999 5.206734 -0.004598 -0.008426 -0.024738 -0.007971 3 C 0.137985 -0.004598 5.372789 -0.032879 -0.004596 0.029364 4 C 0.180458 -0.008426 -0.032879 5.230698 -0.008421 -0.002282 5 C 0.168018 -0.024738 -0.004596 -0.008421 5.206704 -0.007967 6 C 0.128072 -0.007971 0.029364 -0.002282 -0.007967 5.262849 7 O -0.009319 0.607687 -0.002462 -0.002146 0.000162 -0.002457 8 O -0.010268 -0.003494 0.568376 0.000215 -0.003494 -0.002876 9 O -0.008041 -0.002957 -0.001949 -0.001476 -0.002956 0.592544 10 O -0.009319 0.000162 -0.002462 -0.002146 0.607686 -0.002457 11 O -0.011606 -0.002134 0.000348 0.595160 -0.002134 -0.001333 12 C 0.100842 -0.015743 -0.045571 0.008177 -0.015749 -0.015776 13 H -0.007543 -0.006226 -0.008788 -0.000325 0.002124 0.000454 14 H -0.007540 0.002124 -0.008789 -0.000324 -0.006222 0.000454 15 H 0.012807 -0.003965 -0.005015 -0.006801 -0.003966 -0.000916 7 8 9 10 11 12 1 Mn -0.009319 -0.010268 -0.008041 -0.009319 -0.011606 0.100842 2 C 0.607687 -0.003494 -0.002957 0.000162 -0.002134 -0.015743 3 C -0.002462 0.568376 -0.001949 -0.002462 0.000348 -0.045571 4 C -0.002146 0.000215 -0.001476 -0.002146 0.595160 0.008177 5 C 0.000162 -0.003494 -0.002956 0.607686 -0.002134 -0.015749 6 C -0.002457 -0.002876 0.592544 -0.002457 -0.001333 -0.015776 7 O 7.571452 0.000101 0.000095 0.000000 0.000057 -0.001075 8 O 0.000101 7.802661 0.000052 0.000101 0.000000 -0.057027 9 O 0.000095 0.000052 7.624298 0.000095 0.000018 0.000045 10 O 0.000000 0.000101 0.000095 7.571447 0.000057 -0.001074 11 O 0.000057 0.000000 0.000018 0.000057 7.596207 -0.000430 12 C -0.001075 -0.057027 0.000045 -0.001074 -0.000430 5.487090 13 H 0.001381 0.001712 -0.000002 -0.000052 0.000014 0.377393 14 H -0.000052 0.001713 -0.000002 0.001380 0.000014 0.377399 15 H -0.000031 0.002541 -0.000003 -0.000031 -0.000047 0.339593 13 14 15 1 Mn -0.007543 -0.007540 0.012807 2 C -0.006226 0.002124 -0.003965 3 C -0.008788 -0.008789 -0.005015 4 C -0.000325 -0.000324 -0.006801 5 C 0.002124 -0.006222 -0.003966 6 C 0.000454 0.000454 -0.000916 7 O 0.001381 -0.000052 -0.000031 8 O 0.001712 0.001713 0.002541 9 O -0.000002 -0.000002 -0.000003 10 O -0.000052 0.001380 -0.000031 11 O 0.000014 0.000014 -0.000047 12 C 0.377393 0.377399 0.339593 13 H 0.500421 -0.023448 -0.014446 14 H -0.023448 0.500412 -0.014449 15 H -0.014446 -0.014449 0.530739 Mulliken atomic charges: 1 1 Mn 0.740330 2 C 0.095546 3 C 0.008247 4 C 0.050519 5 C 0.095550 6 C 0.030297 7 O -0.163393 8 O -0.300314 9 O -0.199762 10 O -0.163387 11 O -0.174191 12 C -0.538092 13 H 0.177329 14 H 0.177330 15 H 0.163991 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn 0.740330 2 C 0.095546 3 C 0.008247 4 C 0.050519 5 C 0.095550 6 C 0.030297 7 O -0.163393 8 O -0.300314 9 O -0.199762 10 O -0.163387 11 O -0.174191 12 C -0.019442 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Mn -2.654673 2 C 1.567462 3 C 1.767956 4 C 1.716137 5 C 1.567509 6 C 1.601770 7 O -0.965327 8 O -1.257441 9 O -1.044312 10 O -0.965327 11 O -1.078733 12 C -0.392387 13 H 0.019713 14 H 0.019751 15 H 0.097903 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mn -2.654673 2 C 1.567462 3 C 1.767956 4 C 1.716137 5 C 1.567509 6 C 1.601770 7 O -0.965327 8 O -1.257441 9 O -1.044312 10 O -0.965327 11 O -1.078733 12 C -0.255020 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2002.7010 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5878 Y= 0.0016 Z= -2.8348 Tot= 3.2491 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.5705 YY= -77.3539 ZZ= -76.6536 XY= -0.0064 XZ= 4.2393 YZ= 0.0030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7112 YY= 2.5054 ZZ= 3.2057 XY= -0.0064 XZ= 4.2393 YZ= 0.0030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.3581 YYY= 0.0015 ZZZ= -12.5013 XYY= 0.8043 XXY= 0.0219 XXZ= -2.8269 XZZ= -7.4907 YZZ= -0.0046 YYZ= -0.2574 XYZ= -0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.7705 YYYY= -942.1096 ZZZZ= -691.8009 XXXY= -0.1573 XXXZ= 38.4425 YYYX= 0.0989 YYYZ= 0.0006 ZZZX= -22.1603 ZZZY= -0.0154 XXYY= -276.1873 XXZZ= -274.7620 YYZZ= -237.0084 XXYZ= 0.0276 YYXZ= 0.0945 ZZXY= -0.0239 N-N= 9.400468938678D+02 E-N=-6.039373160369D+03 KE= 1.755102844773D+03 Exact polarizability: 148.426 0.005 139.327 0.252 0.000 123.851 Approx polarizability: 135.813 0.000 133.888 -8.636 -0.007 116.829 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Full mass-weighted force constant matrix: Low frequencies --- -309.0519 -2.6213 -0.0060 -0.0044 -0.0029 5.0732 Low frequencies --- 8.2527 64.8056 73.5904 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -309.0504 64.7978 73.5859 Red. masses -- 4.3682 12.0957 15.4043 Frc consts -- 0.2458 0.0299 0.0491 IR Inten -- 142.1047 0.3227 0.1676 Atom AN X Y Z X Y Z X Y Z 1 25 -0.06 0.00 0.02 0.03 0.00 -0.02 0.02 0.00 0.01 2 6 0.00 0.00 -0.03 -0.08 0.01 0.16 -0.15 0.00 -0.08 3 6 0.06 0.00 0.37 0.01 0.00 -0.20 0.02 0.00 0.05 4 6 -0.07 0.00 -0.05 -0.01 0.00 -0.08 0.11 0.00 0.17 5 6 0.00 0.00 -0.03 -0.08 -0.01 0.16 -0.15 0.00 -0.08 6 6 0.04 0.00 0.00 0.13 0.00 -0.05 0.20 0.00 -0.05 7 8 0.01 0.00 -0.02 -0.20 0.03 0.39 -0.40 -0.01 -0.21 8 8 -0.02 0.00 -0.05 -0.03 0.00 -0.30 0.02 0.00 0.05 9 8 0.01 0.00 0.01 0.26 0.00 -0.09 0.43 0.00 -0.12 10 8 0.01 0.00 -0.02 -0.20 -0.03 0.39 -0.40 0.00 -0.21 11 8 -0.04 0.00 0.01 -0.08 0.00 -0.20 0.25 0.00 0.41 12 6 0.27 0.00 -0.23 0.17 0.00 -0.16 0.01 0.00 0.02 13 1 0.05 0.01 0.16 0.19 0.00 -0.21 0.00 0.00 0.04 14 1 0.05 -0.01 0.16 0.19 0.00 -0.21 0.00 0.00 0.04 15 1 -0.11 0.00 -0.80 0.22 0.00 -0.07 0.00 0.00 0.02 4 5 6 A A A Frequencies -- 86.8162 95.8287 103.8886 Red. masses -- 11.2556 14.3437 15.5168 Frc consts -- 0.0500 0.0776 0.0987 IR Inten -- 2.3815 0.4606 0.2693 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 -0.07 0.00 0.00 0.00 0.00 0.19 0.00 0.06 2 6 0.01 -0.08 0.07 0.15 0.00 -0.04 -0.02 0.00 -0.01 3 6 0.00 0.12 0.00 0.00 0.17 0.00 0.20 0.00 0.05 4 6 0.00 0.13 0.00 0.00 -0.16 0.00 0.11 0.00 -0.10 5 6 -0.01 -0.08 -0.07 -0.15 -0.01 0.04 -0.02 0.00 -0.01 6 6 0.00 -0.15 0.00 0.00 -0.01 0.00 -0.03 0.00 0.15 7 8 0.03 -0.08 0.18 0.43 -0.02 -0.13 -0.37 0.00 -0.13 8 8 0.00 0.45 0.00 0.00 0.47 0.00 0.22 0.00 0.10 9 8 0.00 -0.30 0.00 0.00 -0.03 0.00 -0.38 0.00 0.25 10 8 -0.03 -0.08 -0.18 -0.43 -0.02 0.13 -0.37 0.00 -0.13 11 8 0.00 0.47 0.00 0.00 -0.43 0.00 -0.07 0.00 -0.41 12 6 0.00 -0.16 0.00 0.00 0.03 0.00 0.17 0.00 0.06 13 1 -0.14 -0.13 0.16 -0.12 0.08 0.09 0.17 0.00 0.06 14 1 0.14 -0.13 -0.16 0.12 0.08 -0.09 0.17 0.00 0.06 15 1 0.00 -0.42 0.00 0.00 -0.16 0.00 0.17 0.00 0.06 7 8 9 A A A Frequencies -- 106.3805 128.4900 149.1212 Red. masses -- 12.3696 12.4923 3.6483 Frc consts -- 0.0825 0.1215 0.0478 IR Inten -- 4.2399 2.2179 0.6711 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 -0.11 0.00 -0.02 0.00 0.20 0.00 0.07 0.00 2 6 -0.03 -0.14 -0.07 0.01 -0.01 0.04 0.01 0.08 0.00 3 6 0.00 0.00 0.00 -0.09 0.00 -0.19 0.00 -0.01 0.00 4 6 0.00 -0.01 0.00 -0.09 0.00 0.15 0.00 0.03 0.00 5 6 0.03 -0.14 0.07 0.01 0.01 0.04 -0.01 0.08 0.00 6 6 0.00 0.14 0.00 0.05 0.00 0.20 0.00 0.03 0.00 7 8 -0.10 -0.15 -0.28 0.08 -0.03 -0.28 -0.05 0.07 -0.08 8 8 0.00 0.23 0.00 -0.16 0.00 -0.31 0.00 0.02 0.00 9 8 0.00 0.56 0.00 0.30 0.00 0.14 0.00 -0.12 0.00 10 8 0.10 -0.15 0.28 0.08 0.03 -0.28 0.05 0.07 0.08 11 8 0.00 0.19 0.00 -0.29 0.00 -0.18 0.00 -0.07 0.00 12 6 0.00 -0.20 0.00 0.12 0.00 0.04 0.00 -0.37 0.00 13 1 -0.07 -0.20 0.12 0.21 0.00 -0.15 0.18 -0.53 0.19 14 1 0.07 -0.20 -0.12 0.21 0.00 -0.15 -0.18 -0.54 -0.19 15 1 0.00 -0.36 0.00 0.28 0.00 0.31 0.00 -0.29 0.00 10 11 12 A A A Frequencies -- 278.7357 364.9698 372.1055 Red. masses -- 1.0505 4.6997 3.7845 Frc consts -- 0.0481 0.3688 0.3087 IR Inten -- 0.0083 18.3997 21.7617 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.04 0.00 0.03 0.03 0.00 0.01 2 6 0.01 0.01 0.01 0.03 -0.04 0.01 0.02 0.05 0.00 3 6 0.00 -0.01 0.00 -0.07 0.00 0.11 0.07 0.00 -0.09 4 6 0.00 0.01 0.00 0.12 0.00 -0.15 -0.02 0.00 0.14 5 6 -0.01 0.01 -0.01 0.03 0.04 0.01 0.02 -0.05 0.00 6 6 0.00 0.01 0.00 0.15 0.00 0.04 -0.04 0.00 0.09 7 8 -0.01 0.01 -0.01 -0.01 -0.04 0.00 0.00 0.05 0.00 8 8 0.00 -0.03 0.00 -0.19 0.00 -0.20 0.14 0.00 0.03 9 8 0.00 -0.01 0.00 -0.03 0.00 0.10 0.05 0.00 0.06 10 8 0.01 0.01 0.01 -0.01 0.04 0.00 0.00 -0.05 0.00 11 8 0.00 -0.01 0.00 0.18 0.00 -0.06 -0.09 0.00 0.02 12 6 0.00 -0.01 0.00 -0.25 0.00 0.02 -0.23 0.00 -0.30 13 1 -0.47 0.24 0.13 -0.38 0.01 0.24 -0.36 0.00 -0.07 14 1 0.47 0.24 -0.13 -0.38 -0.01 0.24 -0.36 0.00 -0.07 15 1 0.00 -0.64 0.00 -0.46 0.00 -0.31 -0.41 0.00 -0.58 13 14 15 A A A Frequencies -- 376.0234 395.4574 418.2258 Red. masses -- 12.2232 13.1581 9.7241 Frc consts -- 1.0183 1.2124 1.0021 IR Inten -- 0.6881 0.4263 3.3318 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 0.05 0.00 2 6 0.30 -0.02 -0.33 0.03 0.45 0.02 0.30 -0.11 0.34 3 6 0.00 -0.35 0.00 -0.03 0.00 0.06 0.00 -0.11 0.00 4 6 0.00 0.49 0.00 -0.07 0.00 -0.09 0.00 0.13 0.00 5 6 -0.30 -0.02 0.33 0.03 -0.45 0.02 -0.30 -0.11 -0.34 6 6 0.00 -0.18 0.00 0.12 0.00 -0.04 0.00 0.38 0.00 7 8 -0.14 0.01 0.15 0.00 0.47 -0.04 -0.11 -0.13 -0.11 8 8 0.00 0.17 0.00 -0.09 0.00 -0.10 0.00 0.06 0.00 9 8 0.00 0.09 0.00 -0.06 0.00 0.01 0.00 -0.17 0.00 10 8 0.14 0.01 -0.15 0.00 -0.47 -0.04 0.11 -0.13 0.11 11 8 0.00 -0.21 0.00 0.01 0.00 0.05 0.00 -0.05 0.00 12 6 0.00 0.00 0.00 0.01 0.00 0.15 0.00 0.11 0.00 13 1 -0.05 0.06 -0.11 0.00 0.00 0.17 0.02 0.17 -0.24 14 1 0.05 0.06 0.11 0.00 0.00 0.17 -0.02 0.17 0.24 15 1 0.00 -0.03 0.00 -0.03 0.00 0.10 0.00 0.29 0.00 16 17 18 A A A Frequencies -- 421.6471 436.6121 483.6771 Red. masses -- 11.6779 13.2698 11.7253 Frc consts -- 1.2232 1.4904 1.6162 IR Inten -- 20.4737 113.6048 16.4213 Atom AN X Y Z X Y Z X Y Z 1 25 0.16 0.00 -0.07 0.00 0.27 0.00 0.05 0.00 -0.01 2 6 0.13 -0.08 -0.07 -0.16 -0.32 -0.18 0.13 0.01 -0.24 3 6 0.07 0.00 0.05 0.00 0.29 0.00 -0.10 0.00 0.23 4 6 -0.43 0.00 0.14 0.00 0.23 0.00 0.35 0.00 0.57 5 6 0.13 0.08 -0.07 0.16 -0.32 0.18 0.13 -0.01 -0.24 6 6 0.30 0.00 -0.15 0.00 0.11 0.00 -0.28 0.00 -0.08 7 8 -0.05 -0.08 0.03 0.05 -0.30 0.08 -0.04 0.04 0.09 8 8 -0.02 0.00 -0.19 0.00 -0.12 0.00 -0.20 0.00 -0.04 9 8 -0.15 0.00 -0.03 0.00 -0.03 0.00 0.05 0.00 -0.19 10 8 -0.05 0.07 0.03 -0.04 -0.30 -0.08 -0.04 -0.04 0.09 11 8 -0.37 0.00 0.27 0.00 -0.08 0.00 -0.09 0.00 -0.20 12 6 -0.05 0.00 0.20 0.00 -0.04 0.00 -0.01 0.00 0.10 13 1 -0.12 0.01 0.31 -0.02 -0.12 0.28 -0.06 0.01 0.19 14 1 -0.12 -0.01 0.31 0.02 -0.12 -0.28 -0.06 -0.01 0.19 15 1 -0.19 0.00 -0.01 0.00 -0.24 0.00 -0.09 0.00 -0.05 19 20 21 A A A Frequencies -- 510.5024 523.6663 555.8205 Red. masses -- 12.7762 6.6464 6.8273 Frc consts -- 1.9618 1.0738 1.2427 IR Inten -- 5.4415 4.6562 6.3858 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 0.00 0.15 0.03 0.00 -0.03 0.05 0.00 0.01 2 6 -0.07 0.00 0.37 -0.17 0.01 -0.06 0.32 0.00 0.13 3 6 0.08 0.00 0.01 -0.19 0.00 -0.01 -0.24 0.00 0.00 4 6 0.13 0.00 0.15 0.10 0.00 0.18 -0.09 0.00 -0.11 5 6 -0.07 0.00 0.37 -0.17 -0.01 -0.06 0.33 0.00 0.12 6 6 0.09 0.00 -0.49 0.45 0.00 -0.05 -0.08 0.00 -0.02 7 8 0.03 -0.03 -0.12 0.06 0.01 0.02 -0.10 -0.01 -0.04 8 8 0.07 0.00 -0.05 -0.14 0.00 0.17 -0.21 0.00 0.18 9 8 -0.22 0.00 -0.43 -0.12 0.00 0.11 0.01 0.00 -0.05 10 8 0.03 0.03 -0.12 0.06 -0.01 0.02 -0.10 0.01 -0.03 11 8 0.00 0.00 -0.06 -0.03 0.00 -0.05 0.00 0.00 0.04 12 6 -0.06 0.00 -0.05 0.03 0.00 -0.19 0.01 0.00 -0.23 13 1 -0.14 0.01 0.07 0.17 -0.02 -0.42 0.15 -0.02 -0.44 14 1 -0.14 -0.01 0.07 0.17 0.02 -0.42 0.15 0.03 -0.43 15 1 -0.16 0.00 -0.21 0.28 0.00 0.20 0.25 0.00 0.16 22 23 24 A A A Frequencies -- 557.1390 578.6982 665.6150 Red. masses -- 8.8479 10.1040 12.0386 Frc consts -- 1.6181 1.9936 3.1425 IR Inten -- 3.9462 15.6299 238.7023 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.02 0.00 0.00 0.04 0.00 0.00 0.24 0.00 2 6 0.39 -0.02 -0.13 -0.04 -0.02 -0.28 0.03 -0.06 0.15 3 6 0.00 0.39 0.00 0.00 -0.37 0.00 0.00 -0.42 0.00 4 6 0.00 -0.39 0.00 0.00 -0.43 0.00 0.00 -0.33 0.00 5 6 -0.38 -0.02 0.13 0.04 -0.02 0.28 -0.03 -0.06 -0.15 6 6 0.00 -0.09 0.00 0.00 0.51 0.00 0.00 -0.54 0.00 7 8 -0.11 0.00 0.04 0.01 0.01 0.07 -0.01 -0.06 -0.03 8 8 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 0.11 0.00 9 8 0.00 0.03 0.00 0.00 -0.14 0.00 0.00 0.14 0.00 10 8 0.11 0.00 -0.04 -0.01 0.01 -0.07 0.01 -0.06 0.03 11 8 0.00 0.10 0.00 0.00 0.12 0.00 0.00 0.09 0.00 12 6 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 13 1 0.08 -0.14 0.34 -0.10 0.12 -0.28 -0.11 0.13 -0.31 14 1 -0.08 -0.14 -0.36 0.10 0.12 0.28 0.11 0.13 0.31 15 1 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 678.6575 686.5785 896.2493 Red. masses -- 16.3660 14.9029 1.3312 Frc consts -- 4.4411 4.1391 0.6300 IR Inten -- 259.9814 185.6132 3.0137 Atom AN X Y Z X Y Z X Y Z 1 25 0.27 0.00 -0.19 0.18 0.00 0.27 0.00 0.00 0.00 2 6 -0.37 0.02 0.31 -0.21 -0.01 -0.37 -0.01 0.00 0.01 3 6 -0.12 0.00 0.23 -0.07 0.00 -0.03 0.00 -0.10 0.00 4 6 -0.08 0.00 0.00 -0.20 0.00 -0.33 0.00 -0.01 0.00 5 6 -0.37 -0.02 0.31 -0.21 0.01 -0.37 0.01 0.00 -0.01 6 6 -0.41 0.00 0.17 -0.23 0.00 -0.13 0.00 0.01 0.00 7 8 0.10 -0.02 -0.08 0.06 0.02 0.10 0.00 0.00 0.00 8 8 -0.22 0.00 0.01 -0.06 0.00 0.05 0.00 0.01 0.00 9 8 0.13 0.00 0.01 -0.02 0.00 -0.21 0.00 0.00 0.00 10 8 0.10 0.02 -0.08 0.06 -0.02 0.10 0.00 0.00 0.00 11 8 -0.05 0.00 0.03 0.04 0.00 0.09 0.00 0.00 0.00 12 6 0.04 0.00 -0.01 -0.05 0.00 -0.15 0.00 0.14 0.00 13 1 -0.01 0.00 0.10 0.05 -0.02 -0.28 0.23 -0.19 0.60 14 1 -0.01 0.00 0.10 0.05 0.02 -0.28 -0.23 -0.19 -0.60 15 1 -0.06 0.00 -0.18 0.12 0.00 0.13 0.00 -0.25 0.00 28 29 30 A A A Frequencies -- 938.7945 1279.0498 1446.6733 Red. masses -- 1.9941 1.1615 1.0477 Frc consts -- 1.0355 1.1195 1.2919 IR Inten -- 186.8962 31.2692 10.9846 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.12 0.00 -0.19 0.00 0.00 0.01 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.04 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.15 0.00 0.05 0.01 0.00 0.12 0.00 0.06 0.00 13 1 -0.16 0.07 0.42 0.03 0.17 -0.55 0.34 -0.06 -0.36 14 1 -0.16 -0.07 0.42 0.03 -0.17 -0.55 -0.34 -0.06 0.36 15 1 -0.29 0.00 -0.64 -0.31 0.00 -0.46 0.00 -0.71 0.00 31 32 33 A A A Frequencies -- 1462.4360 1905.3455 2079.3404 Red. masses -- 1.0641 13.0834 13.3900 Frc consts -- 1.3409 27.9845 34.1100 IR Inten -- 12.8143 1640.9359 1856.8083 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.04 0.00 0.00 0.05 -0.01 3 6 0.01 0.00 0.01 0.78 0.00 -0.20 0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.07 0.00 -0.05 -0.40 0.00 0.22 5 6 0.00 0.00 0.00 -0.01 0.04 0.00 0.00 -0.05 -0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.04 0.19 0.00 0.63 7 8 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 8 8 0.00 0.00 0.00 -0.53 0.00 0.18 -0.01 0.00 0.01 9 8 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.13 0.00 -0.46 10 8 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 11 8 0.00 0.00 0.00 -0.06 0.00 0.04 0.30 0.00 -0.17 12 6 0.07 0.00 -0.01 0.01 0.00 -0.04 0.00 0.00 0.00 13 1 -0.54 0.38 -0.08 0.01 -0.01 0.01 0.00 0.00 -0.01 14 1 -0.54 -0.38 -0.08 0.01 0.01 0.01 0.00 0.00 -0.01 15 1 0.21 0.00 0.27 0.00 0.00 -0.13 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 2108.6204 2116.8086 2204.4590 Red. masses -- 13.4458 13.3794 13.2946 Frc consts -- 35.2237 35.3225 38.0654 IR Inten -- 2778.1155 729.8169 270.6266 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.56 -0.04 0.00 0.33 -0.02 0.01 0.46 -0.03 3 6 0.00 0.00 0.00 -0.05 0.00 0.01 0.11 0.00 -0.02 4 6 0.00 -0.01 0.00 0.48 0.00 -0.28 -0.29 0.00 0.17 5 6 -0.01 0.56 0.04 0.00 -0.33 -0.02 0.01 -0.46 -0.03 6 6 0.00 0.00 0.00 0.10 0.00 0.34 -0.09 0.00 -0.30 7 8 -0.01 -0.42 0.03 0.00 -0.24 0.01 -0.01 -0.33 0.02 8 8 0.00 0.00 0.00 0.03 0.00 -0.01 -0.07 0.00 0.02 9 8 0.00 0.00 0.00 -0.07 0.00 -0.24 0.06 0.00 0.21 10 8 0.01 -0.42 -0.03 0.00 0.24 0.01 -0.01 0.33 0.02 11 8 0.00 0.00 0.00 -0.35 0.00 0.21 0.21 0.00 -0.12 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.03 -0.03 14 1 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 -0.03 -0.03 15 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 37 38 39 A A A Frequencies -- 3072.8652 3153.3276 3199.2183 Red. masses -- 1.0347 1.0942 1.1090 Frc consts -- 5.7562 6.4105 6.6879 IR Inten -- 12.4588 0.6623 2.4856 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 -0.05 0.09 0.00 -0.01 0.00 0.10 0.00 13 1 0.24 0.39 0.10 -0.25 -0.45 -0.13 -0.36 -0.58 -0.17 14 1 0.25 -0.39 0.10 -0.25 0.45 -0.13 0.36 -0.58 0.17 15 1 -0.64 0.00 0.38 -0.55 0.00 0.34 0.00 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 25 and mass 54.93805 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 8 and mass 15.99491 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 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 209.93609 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2220.886042239.809722668.29276 X 0.99706 0.00086 0.07661 Y -0.00087 1.00000 0.00006 Z -0.07661 -0.00013 0.99706 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03900 0.03867 0.03246 Rotational constants (GHZ): 0.81262 0.80576 0.67637 1 imaginary frequencies ignored. Zero-point vibrational energy 209204.3 (Joules/Mol) 50.00103 (Kcal/Mol) Warning -- explicit consideration of 22 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.23 105.87 124.91 137.88 149.47 (Kelvin) 153.06 184.87 214.55 401.04 525.11 535.38 541.01 568.97 601.73 606.66 628.19 695.90 734.50 753.44 799.70 801.60 832.62 957.67 976.44 987.83 1289.50 1350.71 1840.27 2081.44 2104.12 2741.36 2991.70 3033.83 3045.61 3171.72 4421.16 4536.93 4602.96 Zero-point correction= 0.079682 (Hartree/Particle) Thermal correction to Energy= 0.092715 Thermal correction to Enthalpy= 0.093660 Thermal correction to Gibbs Free Energy= 0.039462 Sum of electronic and zero-point Energies= -1757.440244 Sum of electronic and thermal Energies= -1757.427210 Sum of electronic and thermal Enthalpies= -1757.426266 Sum of electronic and thermal Free Energies= -1757.480464 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 58.180 44.557 114.069 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.929 Rotational 0.889 2.981 30.963 Vibrational 56.402 38.596 41.177 Vibration 1 0.597 1.971 4.305 Vibration 2 0.599 1.966 4.055 Vibration 3 0.601 1.958 3.731 Vibration 4 0.603 1.952 3.537 Vibration 5 0.605 1.946 3.380 Vibration 6 0.605 1.944 3.334 Vibration 7 0.611 1.925 2.969 Vibration 8 0.618 1.904 2.683 Vibration 9 0.679 1.713 1.541 Vibration 10 0.738 1.544 1.101 Vibration 11 0.744 1.529 1.071 Vibration 12 0.747 1.521 1.055 Vibration 13 0.762 1.480 0.979 Vibration 14 0.781 1.431 0.898 Vibration 15 0.784 1.423 0.886 Vibration 16 0.797 1.390 0.837 Vibration 17 0.840 1.286 0.700 Vibration 18 0.866 1.227 0.632 Vibration 19 0.879 1.198 0.602 Vibration 20 0.911 1.127 0.532 Vibration 21 0.913 1.124 0.530 Vibration 22 0.935 1.077 0.488 Q Log10(Q) Ln(Q) Total Bot 0.706120D-18 -18.151122 -41.794502 Total V=0 0.316114D+19 18.499843 42.597463 Vib (Bot) 0.452857D-32 -32.344039 -74.474903 Vib (Bot) 1 0.318503D+01 0.503113 1.158461 Vib (Bot) 2 0.280135D+01 0.447368 1.030103 Vib (Bot) 3 0.236957D+01 0.374669 0.862708 Vib (Bot) 4 0.214330D+01 0.331084 0.762348 Vib (Bot) 5 0.197395D+01 0.295335 0.680035 Vib (Bot) 6 0.192673D+01 0.284821 0.655826 Vib (Bot) 7 0.158722D+01 0.200638 0.461985 Vib (Bot) 8 0.136010D+01 0.133572 0.307561 Vib (Bot) 9 0.690223D+00 -0.161011 -0.370741 Vib (Bot) 10 0.500538D+00 -0.300563 -0.692071 Vib (Bot) 11 0.488563D+00 -0.311079 -0.716287 Vib (Bot) 12 0.482168D+00 -0.316801 -0.729462 Vib (Bot) 13 0.452203D+00 -0.344667 -0.793624 Vib (Bot) 14 0.420412D+00 -0.376325 -0.866520 Vib (Bot) 15 0.415912D+00 -0.380998 -0.877281 Vib (Bot) 16 0.397003D+00 -0.401206 -0.923811 Vib (Bot) 17 0.344689D+00 -0.462572 -1.065112 Vib (Bot) 18 0.318931D+00 -0.496303 -1.142781 Vib (Bot) 19 0.307201D+00 -0.512578 -1.180255 Vib (Bot) 20 0.280764D+00 -0.551658 -1.270240 Vib (Bot) 21 0.279742D+00 -0.553242 -1.273887 Vib (Bot) 22 0.263662D+00 -0.578952 -1.333087 Vib (V=0) 0.202733D+05 4.306925 9.917062 Vib (V=0) 1 0.372404D+01 0.571014 1.314808 Vib (V=0) 2 0.334563D+01 0.524477 1.207654 Vib (V=0) 3 0.292175D+01 0.465643 1.072182 Vib (V=0) 4 0.270085D+01 0.431501 0.993567 Vib (V=0) 5 0.253629D+01 0.404198 0.930701 Vib (V=0) 6 0.249055D+01 0.396296 0.912505 Vib (V=0) 7 0.216411D+01 0.335280 0.772011 Vib (V=0) 8 0.194910D+01 0.289833 0.667366 Vib (V=0) 9 0.135230D+01 0.131072 0.301804 Vib (V=0) 10 0.120749D+01 0.081883 0.188542 Vib (V=0) 11 0.119907D+01 0.078843 0.181543 Vib (V=0) 12 0.119461D+01 0.077227 0.177822 Vib (V=0) 13 0.117416D+01 0.069726 0.160550 Vib (V=0) 14 0.115326D+01 0.061927 0.142591 Vib (V=0) 15 0.115037D+01 0.060838 0.140085 Vib (V=0) 16 0.113844D+01 0.056312 0.129663 Vib (V=0) 17 0.110730D+01 0.044264 0.101923 Vib (V=0) 18 0.109306D+01 0.038643 0.088979 Vib (V=0) 19 0.108683D+01 0.036163 0.083267 Vib (V=0) 20 0.107344D+01 0.030776 0.070864 Vib (V=0) 21 0.107294D+01 0.030574 0.070399 Vib (V=0) 22 0.106526D+01 0.027455 0.063218 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.119560D+09 8.077586 18.599329 Rotational 0.130416D+07 6.115332 14.081072 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 -0.000001557 -0.000000429 0.000001893 2 6 -0.000001358 -0.000001486 0.000000124 3 6 0.000005046 0.000002890 -0.000004353 4 6 0.000003165 0.000000986 -0.000001781 5 6 -0.000000679 -0.000000892 0.000002302 6 6 0.000001110 0.000000801 -0.000001117 7 8 -0.000000415 0.000000513 0.000000612 8 8 -0.000003836 -0.000001004 0.000002420 9 8 0.000000271 0.000000406 0.000000145 10 8 -0.000000407 -0.000000472 -0.000000222 11 8 -0.000000332 -0.000000428 0.000000965 12 6 0.000000958 -0.000000480 -0.000001835 13 1 0.000000431 0.000001251 0.000000966 14 1 0.000000129 -0.000000405 -0.000001292 15 1 -0.000002526 -0.000001251 0.000001174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005046 RMS 0.000001697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002380 RMS 0.000000866 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01421 0.00138 0.00223 0.01118 0.02204 Eigenvalues --- 0.02770 0.02887 0.03379 0.03886 0.04182 Eigenvalues --- 0.04865 0.05400 0.05461 0.06566 0.06704 Eigenvalues --- 0.07935 0.07998 0.08675 0.09508 0.09732 Eigenvalues --- 0.10818 0.11468 0.11629 0.12041 0.13246 Eigenvalues --- 0.14141 0.14636 0.16318 0.17178 0.20832 Eigenvalues --- 0.21913 0.34350 0.35242 0.35481 0.95207 Eigenvalues --- 1.15381 1.18464 1.20080 1.24578 Eigenvectors required to have negative eigenvalues: R9 A18 A14 A21 D12 1 -0.57836 -0.31528 -0.29113 -0.28326 0.19789 D5 A10 A13 D9 D14 1 -0.19774 0.19638 -0.19187 0.16287 -0.16284 Angle between quadratic step and forces= 61.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013897 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.51569 0.00000 0.00000 0.00002 0.00002 3.51571 R2 3.45732 0.00000 0.00000 0.00001 0.00001 3.45732 R3 3.51543 0.00000 0.00000 0.00000 0.00000 3.51543 R4 3.51575 0.00000 0.00000 -0.00002 -0.00002 3.51573 R5 3.39789 0.00000 0.00000 0.00000 0.00000 3.39789 R6 4.33164 0.00000 0.00000 0.00002 0.00002 4.33166 R7 2.14441 0.00000 0.00000 0.00000 0.00000 2.14441 R8 2.22272 0.00000 0.00000 0.00000 0.00000 2.22272 R9 3.29867 0.00000 0.00000 -0.00001 -0.00001 3.29866 R10 2.14928 0.00000 0.00000 0.00000 0.00000 2.14928 R11 2.14440 0.00000 0.00000 0.00000 0.00000 2.14441 R12 2.15736 0.00000 0.00000 0.00000 0.00000 2.15736 R13 2.05508 0.00000 0.00000 0.00000 0.00000 2.05509 R14 2.05508 0.00000 0.00000 0.00000 0.00000 2.05509 R15 2.06533 0.00000 0.00000 0.00000 0.00000 2.06534 A1 1.55354 0.00000 0.00000 0.00003 0.00003 1.55357 A2 1.59955 0.00000 0.00000 0.00002 0.00002 1.59957 A3 1.54676 0.00000 0.00000 0.00001 0.00001 1.54677 A4 1.58198 0.00000 0.00000 0.00001 0.00001 1.58198 A5 2.68312 0.00000 0.00000 0.00000 0.00000 2.68312 A6 1.55359 0.00000 0.00000 -0.00001 -0.00001 1.55357 A7 1.85830 0.00000 0.00000 0.00000 0.00000 1.85830 A8 1.59963 0.00000 0.00000 -0.00003 -0.00003 1.59960 A9 1.74176 0.00000 0.00000 0.00000 0.00000 1.74176 A10 1.83611 0.00000 0.00000 0.00001 0.00001 1.83612 A11 1.54680 0.00000 0.00000 -0.00002 -0.00002 1.54678 A12 1.58196 0.00000 0.00000 0.00000 0.00000 1.58196 A13 2.70531 0.00000 0.00000 -0.00001 -0.00001 2.70530 A14 2.85025 0.00000 0.00000 -0.00001 -0.00001 2.85024 A15 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 A16 2.13171 0.00000 0.00000 0.00013 0.00013 2.13184 A17 2.13198 0.00000 0.00000 -0.00013 -0.00013 2.13185 A18 1.34055 0.00000 0.00000 0.00000 0.00000 1.34055 A19 1.75641 0.00000 0.00000 -0.00012 -0.00012 1.75629 A20 1.75615 0.00000 0.00000 0.00011 0.00011 1.75626 A21 2.24379 0.00000 0.00000 0.00000 0.00000 2.24379 A22 1.94512 0.00000 0.00000 0.00000 0.00000 1.94511 A23 1.87674 0.00000 0.00000 -0.00003 -0.00003 1.87671 A24 1.87665 0.00000 0.00000 0.00004 0.00004 1.87669 A25 3.10713 0.00000 0.00000 0.00001 0.00001 3.10714 A26 3.15787 0.00000 0.00000 -0.00001 -0.00001 3.15786 A27 3.12004 0.00000 0.00000 0.00001 0.00001 3.12004 A28 3.15784 0.00000 0.00000 0.00001 0.00001 3.15785 A29 3.13869 0.00000 0.00000 0.00002 0.00002 3.13871 A30 3.08130 0.00000 0.00000 0.00000 0.00000 3.08130 A31 3.16647 0.00000 0.00000 0.00001 0.00001 3.16648 A32 3.14162 0.00000 0.00000 -0.00002 -0.00002 3.14160 A33 3.11668 0.00000 0.00000 0.00002 0.00002 3.11670 A34 3.21169 0.00000 0.00000 0.00000 0.00000 3.21169 D1 1.54074 0.00000 0.00000 -0.00016 -0.00016 1.54058 D2 3.14155 0.00000 0.00000 -0.00006 -0.00006 3.14149 D3 -1.54056 0.00000 0.00000 -0.00016 -0.00016 -1.54072 D4 0.00012 0.00000 0.00000 -0.00019 -0.00019 -0.00006 D5 0.18654 0.00000 0.00000 0.00032 0.00032 0.18686 D6 2.88857 0.00000 0.00000 0.00031 0.00031 2.88888 D7 -1.60410 0.00000 0.00000 0.00037 0.00037 -1.60373 D8 1.79018 0.00000 0.00000 0.00035 0.00035 1.79052 D9 -1.79098 0.00000 0.00000 0.00034 0.00034 -1.79064 D10 -0.00047 0.00000 0.00000 0.00040 0.00040 -0.00007 D11 -2.88930 0.00000 0.00000 0.00031 0.00031 -2.88898 D12 -0.18727 0.00000 0.00000 0.00030 0.00030 -0.18696 D13 1.60325 0.00000 0.00000 0.00036 0.00036 1.60361 D14 -1.35135 0.00000 0.00000 0.00027 0.00027 -1.35108 D15 1.35068 0.00000 0.00000 0.00026 0.00026 1.35094 D16 3.14120 0.00000 0.00000 0.00032 0.00032 3.14151 D17 -0.99899 0.00000 0.00000 0.00032 0.00032 -0.99868 D18 0.99835 0.00000 0.00000 0.00031 0.00031 0.99866 D19 3.14107 0.00000 0.00000 0.00049 0.00049 3.14155 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000592 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-2.333451D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8604 -DE/DX = 0.0 ! ! R2 R(1,3) 1.8295 -DE/DX = 0.0 ! ! R3 R(1,4) 1.8603 -DE/DX = 0.0 ! ! R4 R(1,5) 1.8605 -DE/DX = 0.0 ! ! R5 R(1,6) 1.7981 -DE/DX = 0.0 ! ! R6 R(1,12) 2.2922 -DE/DX = 0.0 ! ! R7 R(2,7) 1.1348 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1762 -DE/DX = 0.0 ! ! R9 R(3,12) 1.7456 -DE/DX = 0.0 ! ! R10 R(4,11) 1.1374 -DE/DX = 0.0 ! ! R11 R(5,10) 1.1348 -DE/DX = 0.0 ! ! R12 R(6,9) 1.1416 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0875 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0875 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,3) 89.0113 -DE/DX = 0.0 ! ! A2 A(2,1,4) 91.6476 -DE/DX = 0.0 ! ! A3 A(2,1,6) 88.6227 -DE/DX = 0.0 ! ! A4 A(2,1,12) 90.6405 -DE/DX = 0.0 ! ! A5 A(3,1,4) 153.7313 -DE/DX = 0.0 ! ! A6 A(3,1,5) 89.0139 -DE/DX = 0.0 ! ! A7 A(3,1,6) 106.4729 -DE/DX = 0.0 ! ! A8 A(4,1,5) 91.6521 -DE/DX = 0.0 ! ! A9 A(4,1,6) 99.7958 -DE/DX = 0.0 ! ! A10 A(4,1,12) 105.2016 -DE/DX = 0.0 ! ! A11 A(5,1,6) 88.6252 -DE/DX = 0.0 ! ! A12 A(5,1,12) 90.6395 -DE/DX = 0.0 ! ! A13 A(6,1,12) 155.0027 -DE/DX = 0.0 ! ! A14 A(1,3,8) 163.307 -DE/DX = 0.0 ! ! A15 A(8,3,12) 116.9746 -DE/DX = 0.0 ! ! A16 A(1,12,13) 122.1381 -DE/DX = 0.0 ! ! A17 A(1,12,14) 122.1535 -DE/DX = 0.0 ! ! A18 A(1,12,15) 76.808 -DE/DX = 0.0 ! ! A19 A(3,12,13) 100.635 -DE/DX = 0.0 ! ! A20 A(3,12,14) 100.6199 -DE/DX = 0.0 ! ! A21 A(3,12,15) 128.5599 -DE/DX = 0.0 ! ! A22 A(13,12,14) 111.447 -DE/DX = 0.0 ! ! A23 A(13,12,15) 107.5291 -DE/DX = 0.0 ! ! A24 A(14,12,15) 107.5244 -DE/DX = 0.0 ! ! A25 L(2,1,5,3,-1) 178.0252 -DE/DX = 0.0 ! ! A26 L(1,2,7,13,-1) 180.9324 -DE/DX = 0.0 ! ! A27 L(1,4,11,15,-1) 178.7649 -DE/DX = 0.0 ! ! A28 L(1,5,10,14,-1) 180.931 -DE/DX = 0.0 ! ! A29 L(1,6,9,7,-1) 179.8338 -DE/DX = 0.0 ! ! A30 L(2,1,5,3,-2) 176.5454 -DE/DX = 0.0 ! ! A31 L(1,2,7,13,-2) 181.4256 -DE/DX = 0.0 ! ! A32 L(1,4,11,15,-2) 180.0013 -DE/DX = 0.0 ! ! A33 L(1,5,10,14,-2) 178.5725 -DE/DX = 0.0 ! ! A34 L(1,6,9,7,-2) 184.0163 -DE/DX = 0.0 ! ! D1 D(2,1,3,8) 88.2781 -DE/DX = 0.0 ! ! D2 D(4,1,3,8) 179.9977 -DE/DX = 0.0 ! ! D3 D(5,1,3,8) -88.2674 -DE/DX = 0.0 ! ! D4 D(6,1,3,8) 0.007 -DE/DX = 0.0 ! ! D5 D(2,1,12,13) 10.6879 -DE/DX = 0.0 ! ! D6 D(2,1,12,14) 165.5027 -DE/DX = 0.0 ! ! D7 D(2,1,12,15) -91.9083 -DE/DX = 0.0 ! ! D8 D(4,1,12,13) 102.5696 -DE/DX = 0.0 ! ! D9 D(4,1,12,14) -102.6157 -DE/DX = 0.0 ! ! D10 D(4,1,12,15) -0.0266 -DE/DX = 0.0 ! ! D11 D(5,1,12,13) -165.5445 -DE/DX = 0.0 ! ! D12 D(5,1,12,14) -10.7297 -DE/DX = 0.0 ! ! D13 D(5,1,12,15) 91.8593 -DE/DX = 0.0 ! ! D14 D(6,1,12,13) -77.4264 -DE/DX = 0.0 ! ! D15 D(6,1,12,14) 77.3883 -DE/DX = 0.0 ! ! D16 D(6,1,12,15) 179.9774 -DE/DX = 0.0 ! ! D17 D(8,3,12,13) -57.238 -DE/DX = 0.0 ! ! D18 D(8,3,12,14) 57.201 -DE/DX = 0.0 ! ! D19 D(8,3,12,15) 179.9699 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-1-10-3\Freq\RwB97XD\6-311G(d,p)\C6H3Mn1O5\RZEPA\27-Sep-20 12\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311G(d ,p) Freq\\Title Card Required\\0,1\Mn,0.587788868,-0.0741988387,-0.013 2044834\C,-0.8451158725,-0.5522125,1.0728271632\C,0.1837205475,1.68551 91404,0.2822835859\C,0.4788589083,-1.6756852567,-0.953441912\C,2.07156 23126,0.4650803949,-0.997524078\C,1.6999053172,-0.5710317405,1.3094714 673\O,-1.700710035,-0.8379978072,1.7612967951\O,0.1307688442,2.7679235 398,0.739527317\O,2.4013633517,-0.8216748163,2.1745970834\O,2.99259497 64,0.7989918512,-1.5701535719\O,0.397122149,-2.6440695813,-1.544306798 7\C,-0.7430697229,1.3922428959,-1.1675790529\H,-1.7401345964,1.6604378 656,-0.82611552\H,-0.3304585332,2.1527039734,-1.8264530335\H,-0.830307 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File lengths (MBytes): RWF= 163 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Thu Sep 27 07:22:16 2012.